# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_DNL_6_BA
_database_code_depnum_ccdc_archive 'CCDC 1846953'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 25/10/2015'

#=======================================================================
#data_DNL_6_BA
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'	C5.34 H16.02 Al3.95 N1.34 O16.94 P2.56 Si1.49'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            
'	C5.34 H16.02 Al3.95 N1.34 O16.94 P2.56 Si1.49'
_chemical_formula_weight         597.81
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3 '
_symmetry_Int_Tables_number      211

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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.1119(2)
_cell_length_b                   15.1119(2)
_cell_length_c                   15.1119(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3451.10(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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.925
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0342
_pd_proc_ls_prof_wR_factor       0.0508
_pd_proc_ls_prof_wR_expected     0.0145
_refine_ls_goodness_of_fit_all   3.501
_refine_ls_R_I_factor            0.0271

_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         ?
_refine_ls_number_parameters     84
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.10487(12) 0.39513(12) Uiso 0.0088(2) 24 0.9878 d . . .
Si1 Si 0.25 0.10487(12) 0.39513(12) Uiso 0.0088(2) 24 0.0122 d . . .
P1 P 0.75 0.90066(11) 0.59934(11) Uiso 0.0106(3) 24 0.64 d . . .
Si2 Si 0.75 0.90066(11) 0.59934(11) Uiso 0.0106(3) 24 0.36 d . . .
O1 O 0.3395(3) 0.13011(15) 0.3275(2) Uiso 0.0176(4) 48 1 d . . .
O2 O 0.28326(14) 0.11996(12) 0.5038(4) Uiso 0.0176(4) 48 1 d . . .
Ow1 O 0.5 0.4538(8) 0 Uiso 0.0442(10) 24 0.2360(7) d . . .
N1 N 2.4639(14) 3.8523(6) -0.4758(17) Uiso 0.0353(9) 48 0.16690(10) d . . .
C1 C 2.498(8) 3.6981(19) -0.427(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
C2 C 2.413(9) 3.670(3) -0.379(3) Uiso 0.0353(9) 48 0.16690(10) d . . .
C3 C 2.477(6) 3.7566(11) -0.506(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
C4 C 2.425(14) 3.582(3) -0.330(4) Uiso 0.0353(9) 48 0.16690(10) d . . .
H1 H 2.455(2) 3.8966(9) -0.5362(18) Uiso 0.0353(9) 48 0.16690(10) d . . .
H2 H 2.525(2) 3.875(3) -0.4372(19) Uiso 0.0353(9) 48 0.16690(10) d . . .
H3 H 2.534(12) 3.636(4) -0.451(3) Uiso 0.0353(9) 48 0.16690(10) d . . .
H4 H 2.542(6) 3.736(4) -0.380(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
H5 H 2.357(10) 3.663(6) -0.429(3) Uiso 0.0353(9) 48 0.16690(10) d . . .
H6 H 2.394(6) 3.723(5) -0.328(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
H7 H 2.534(6) 3.753(4) -0.555(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
H8 H 2.414(8) 3.732(3) -0.539(2) Uiso 0.0353(9) 48 0.16690(10) d . . .
H9 H 2.482(13) 3.588(2) -0.281(3) Uiso 0.0353(9) 48 0.16690(10) d . . .
H10 H 2.440(17) 3.5279(18) -0.380(4) Uiso 0.0353(9) 48 0.16690(10) d . . .
H11 H 2.362(14) 3.565(6) -0.293(4) Uiso 0.0353(9) 48 0.16690(10) d . . .
H12 H 2.4029(16) 3.857(4) -0.4316(19) Uiso 0.0353(9) 48 0.16690(10) 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






Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.563(4) ?
P1 O1 . 24_666 1.563(4) ?
P1 O2 . 2_665 1.560(6) ?
P1 O2 . 44_565 1.560(6) ?
Si2 O1 . 29_555 1.563(4) ?
Si2 O1 . 24_666 1.563(4) ?
Si2 O2 . 2_665 1.560(6) ?
Si2 O2 . 44_565 1.560(6) ?
Ow1 Ow1 . 2_665 1.396(17) ?
Ow1 Ow1 . 13_555 0.987(12) ?
Ow1 Ow1 . 14_665 0.987(12) ?
N1 N1 . 21_857 0.93(3) ?
N1 N1 . 23_752 0.93(3) ?
N1 C3 . . 1.53(2) ?
N1 C3 . 21_857 1.52(2) ?
N1 H1 . 21_857 0.74(2) ?
N1 H2 . 23_752 0.53(4) ?
C1 C1 . 21_857 1.56(12) ?
C1 C1 . 23_752 1.56(12) ?
C1 C2 . . 1.54(16) ?
C1 C3 . . 1.52(5) ?
C1 C3 . 21_857 1.16(7) ?
C1 C4 . 10_*97 1.28(12) ?
C1 C4 . 18_*91 1.2(2) ?
C1 H8 . 21_857 0.78(10) ?
C1 H9 . 18_*91 0.49(15) ?
C2 C2 . 7_7*1 1.54(13) ?
C2 C2 . 10_*97 1.54(13) ?
C2 C4 . . 1.53(7) ?
C2 C4 . 10_*97 0.7(2) ?
C2 H5 . 7_7*1 0.79(12) ?
C2 H11 . 10_*97 0.70(13) ?
C3 C3 . 21_857 0.51(10) ?
C3 C3 . 23_752 0.51(10) ?
C3 H7 . 21_857 0.64(10) ?
C4 H3 . 18_*91 0.95(19) ?
C4 H5 . 7_7*1 0.93(16) ?
H2 H12 . 21_857 0.88(4) ?
H3 H10 . 18_*91 0.6(2) ?
H4 H9 . 18_*91 0.66(13) ?
H6 H11 . 10_*97 0.84(16) ?
H7 H8 . 23_752 0.57(11) ?
H8 H9 . 10_*97 0.88(19) ?

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



Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 102.10(19) ?
O1 P1 O2 29_555 . 2_665 113.49(16) ?
O1 P1 O2 29_555 . 44_565 104.27(19) ?
O1 P1 O2 24_666 . 2_665 104.27(19) ?
O1 P1 O2 24_666 . 44_565 113.49(16) ?
O2 P1 O2 2_665 . 44_565 118.26(16) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 102.10(19) ?
O1 Si2 O2 29_555 . 2_665 113.49(16) ?
O1 Si2 O2 29_555 . 44_565 104.27(19) ?
O1 Si2 O2 24_666 . 2_665 104.27(19) ?
O1 Si2 O2 24_666 . 44_565 113.49(16) ?
O2 Si2 O2 2_665 . 44_565 118.26(16) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C2 C1 C3 . . . 111(8) ?
C1 C2 C4 . . . 112(11) ?
N1 C3 C1 . . . 110(2) ?


####################################################################### 
# 
# 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_DNL_6_DEA
_database_code_depnum_ccdc_archive 'CCDC 1846955'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            DNL-6-DEA
_chemical_formula_moiety         
'	0.167(C32 H88 N8), Al3.95 O16 P2.70 Si1.35, 2.08(O), 1.25(H)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C5.33 H15.92 Al3.95 N1.33 O18.08 P2.70 Si1.35'
_chemical_formula_weight         616.19
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211

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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.16970(10)
_cell_length_b                   15.16970(10)
_cell_length_c                   15.16970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3490.85(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.949
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0165
_pd_proc_ls_prof_wR_factor       0.0240
_pd_proc_ls_prof_wR_expected     0.0161
_refine_ls_goodness_of_fit_all   1.489
_refine_ls_R_I_factor            0.0110

_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         ?
_refine_ls_number_parameters     58
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1038(4) 0.3962(4) Uiso 0.0080(4) 24 0.9875 d . . .
Si1 Si 0.25 0.1038(4) 0.3962(4) Uiso 0.0080(4) 24 0.0125 d . . .
P1 P 0.75 0.8960(3) 0.6040(3) Uiso 0.0096(5) 24 0.675 d . . .
Si2 Si 0.75 0.8960(3) 0.6040(3) Uiso 0.0096(5) 24 0.325 d . . .
O1 O 0.3373(5) 0.1297(2) 0.3305(5) Uiso 0.0161(9) 48 1 d . . .
O2 O 0.27828(19) 0.1197(2) 0.5054(6) Uiso 0.0161(9) 48 1 d . . .
Ow1 O 0.8002(10) 0.0792(12) 0.8602(9) Uiso 0.080(4) 48 0.2600(10) d . . .
N1 N 0.9757(12) 0.9833(12) -0.2953(6) Uiso 0.047(5) 48 0.1667 d . . .
C1 C 1.0381(14) 1.000(2) -0.3715(9) Uiso 0.047(5) 48 0.1667 d . . .
C2 C 0.992(2) 1.0396(15) -0.2143(9) Uiso 0.047(5) 48 0.1667 d . . .
C3 C 0.907(2) 1.052(3) -0.1628(9) Uiso 0.047(5) 48 0.1667 d . . .
C4 C 0.9937(19) 0.981(2) -0.4588(6) Uiso 0.047(5) 48 0.1667 d . . .
H1 H 0.8536(16) 1.007(4) -0.1907(12) Uiso 0.047(5) 48 0.1667 d . . .
H2 H 0.885(4) 1.124(3) -0.1684(15) Uiso 0.047(5) 48 0.1667 d . . .
H3 H 0.919(2) 1.035(3) -0.0906(8) Uiso 0.047(5) 48 0.1667 d . . .
H4 H 1.018(3) 1.1067(17) -0.2356(17) Uiso 0.047(5) 48 0.1667 d . . .
H5 H 1.0421(17) 1.006(2) -0.1700(10) Uiso 0.047(5) 48 0.1667 d . . .
H6 H 0.9069(12) 0.996(2) -0.3168(8) Uiso 0.047(5) 48 0.1562 d . . .
H7 H 1.0987(14) 0.957(4) -0.3641(12) Uiso 0.047(5) 48 0.1667 d . . .
H8 H 1.059(3) 1.072(3) -0.3708(16) Uiso 0.047(5) 48 0.1667 d . . .
H9 H 0.977(3) 1.045(2) -0.4937(9) Uiso 0.047(5) 48 0.1667 d . . .
H10 H 0.930(2) 0.942(2) -0.4466(9) Uiso 0.047(5) 48 0.1667 d . . .
H11 H 1.040(2) 0.940(3) -0.5018(8) Uiso 0.047(5) 48 0.1667 d . . .
H12 H 0.980(2) 0.9133(12) -0.2745(10) Uiso 0.047(5) 48 0.1667 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.561(8) ?
P1 O1 . 24_666 1.561(8) ?
P1 O2 . 2_665 1.574(10) ?
P1 O2 . 44_565 1.574(10) ?
Si2 O1 . 29_555 1.561(8) ?
Si2 O1 . 24_666 1.561(8) ?
Si2 O2 . 2_665 1.574(10) ?
Si2 O2 . 44_565 1.574(10) ?
Ow1 C3 . 6_667 1.46(4) ?
Ow1 H2 . 6_667 0.76(5) ?
N1 N1 . 2_775 0.89(3) ?
N1 N1 . 15_575 0.63(3) ?
N1 N1 . 16_755 0.63(3) ?
N1 C1 . . 1.52(2) ?
N1 C1 . 2_775 1.202(18) ?
N1 C1 . 15_575 1.26(2) ?
N1 C1 . 16_755 1.47(2) ?
N1 C2 . . 1.52(2) ?
N1 C2 . 2_775 1.37(2) ?
N1 C2 . 16_755 1.257(17) ?
C1 C1 . 2_775 1.16(3) ?
C1 C1 . 15_575 0.82(4) ?
C1 C1 . 16_755 0.82(4) ?
C1 C4 . . 1.51(2) ?
C1 C4 . 2_775 1.44(2) ?
C1 C4 . 16_755 1.359(18) ?
C1 H8 . 15_575 1.03(5) ?
C2 C2 . 2_775 1.23(3) ?
C2 C2 . 15_575 0.87(4) ?
C2 C2 . 16_755 0.87(4) ?
C2 C3 . . 1.52(4) ?
C2 C3 . 15_575 1.45(4) ?
C2 H5 . 16_755 0.67(2) ?
C4 C4 . 2_775 0.61(4) ?
C4 C4 . 3_754 1.265(14) ?
C4 C4 . 4_574 1.38(2) ?
C4 C4 . 13_554 1.279(15) ?
C4 C4 . 14_774 1.36(2) ?
C4 C4 . 15_575 0.43(4) ?
C4 C4 . 16_755 0.43(4) ?
C4 H9 . 2_775 0.80(4) ?
C4 H9 . 4_574 0.86(3) ?
C4 H9 . 16_755 0.79(3) ?
C4 H11 . 3_754 1.00(4) ?
H1 H4 . 16_755 0.92(4) ?
H4 H12 . 2_775 0.66(3) ?
H5 H5 . 15_575 0.91(4) ?
H5 H5 . 16_755 0.91(4) ?
H6 H12 . 15_575 0.74(3) ?
H7 H8 . 15_575 0.48(6) ?
H9 H9 . 3_754 0.72(6) ?
H9 H9 . 14_774 0.51(5) ?
H9 H11 . 2_775 0.37(5) ?
H9 H11 . 13_554 0.57(6) ?
H10 H11 . 3_754 0.91(3) ?
H10 H11 . 15_575 0.89(2) ?
H11 H11 . 14_774 0.43(5) ?

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
Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 109.1(4) ?
O1 P1 O2 29_555 . 2_665 111.4(3) ?
O1 P1 O2 29_555 . 44_565 106.9(3) ?
O1 P1 O2 24_666 . 2_665 106.9(3) ?
O1 P1 O2 24_666 . 44_565 111.4(3) ?
O2 P1 O2 2_665 . 44_565 111.2(3) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 109.1(4) ?
O1 Si2 O2 29_555 . 2_665 111.4(3) ?
O1 Si2 O2 29_555 . 44_565 106.9(3) ?
O1 Si2 O2 24_666 . 2_665 106.9(3) ?
O1 Si2 O2 24_666 . 44_565 111.4(3) ?
O2 Si2 O2 2_665 . 44_565 111.2(3) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C3 Ow1 H2 6_667 . 6_667 51(4) ?
N1 N1 N1 2_775 . 15_575 45(2) ?
N1 N1 N1 2_775 . 16_755 45(2) ?
N1 N1 C1 2_775 . . 52.4(13) ?
N1 N1 C1 2_775 . 2_775 91.4(17) ?
N1 N1 C1 2_775 . 15_575 84.5(18) ?
N1 N1 C1 2_775 . 16_755 58.2(15) ?
N1 N1 C2 2_775 . . 63.0(15) ?
N1 N1 C2 2_775 . 2_775 81.3(17) ?
N1 N1 C2 2_775 . 16_755 95.3(17) ?
N1 N1 N1 15_575 . 16_755 90(3) ?
N1 N1 C1 15_575 . . 74(2) ?
N1 N1 C1 15_575 . 2_775 80(2) ?
N1 N1 C1 15_575 . 15_575 101.6(19) ?
N1 N1 C1 15_575 . 16_755 53.0(14) ?
N1 N1 C2 15_575 . . 54.3(14) ?
N1 N1 C2 15_575 . 2_775 100.6(19) ?
N1 N1 C2 15_575 . 16_755 86(2) ?
N1 N1 C1 16_755 . . 54.3(15) ?
N1 N1 C1 16_755 . 2_775 102.1(18) ?
N1 N1 C1 16_755 . 15_575 70.4(19) ?
N1 N1 C1 16_755 . 16_755 82(2) ?
N1 N1 C2 16_755 . . 87(2) ?
N1 N1 C2 16_755 . 2_775 66.5(18) ?
N1 N1 C2 16_755 . 16_755 101.6(18) ?
C1 N1 C1 . . 2_775 48.7(13) ?
C1 N1 C1 . . 15_575 32.6(16) ?
C1 N1 C1 . . 16_755 31.7(15) ?
C1 N1 C2 . . . 115.0(18) ?
C1 N1 C2 . . 2_775 120.3(19) ?
C1 N1 C2 . . 16_755 147(2) ?
C1 N1 C1 2_775 . 15_575 38.8(17) ?
C1 N1 C1 2_775 . 16_755 33.7(16) ?
C1 N1 C2 2_775 . . 134(2) ?
C1 N1 C2 2_775 . 2_775 169(2) ?
C1 N1 C2 2_775 . 16_755 152(2) ?
C1 N1 C1 15_575 . 16_755 49.4(13) ?
C1 N1 C2 15_575 . . 147(2) ?
C1 N1 C2 15_575 . 2_775 131(2) ?
C1 N1 C2 15_575 . 16_755 169(2) ?
C1 N1 C2 16_755 . . 106.1(16) ?
C1 N1 C2 16_755 . 2_775 139(2) ?
C1 N1 C2 16_755 . 16_755 139(2) ?
C2 N1 C2 . . 2_775 50.0(13) ?
C2 N1 C2 . . 16_755 34.8(16) ?
C2 N1 C2 2_775 . 16_755 38.3(16) ?
N1 C1 N1 . . 2_775 36.2(12) ?
N1 C1 N1 . . 15_575 24.4(10) ?
N1 C1 N1 . . 16_755 24.1(11) ?
N1 C1 C1 . . 2_775 51.3(12) ?
N1 C1 C1 . . 15_575 56.0(16) ?
N1 C1 C1 . . 16_755 71.1(19) ?
N1 C1 C4 . . . 111.0(18) ?
N1 C1 C4 . . 2_775 121.8(19) ?
N1 C1 C4 . . 16_755 127(2) ?
N1 C1 H8 . . 15_575 99(3) ?
N1 C1 N1 2_775 . 15_575 24.9(11) ?
N1 C1 N1 2_775 . 16_755 29.7(12) ?
N1 C1 C1 2_775 . 2_775 80.0(16) ?
N1 C1 C1 2_775 . 15_575 91(2) ?
N1 C1 C1 2_775 . 16_755 74.2(19) ?
N1 C1 C4 2_775 . . 144(2) ?
N1 C1 C4 2_775 . 2_775 142(2) ?
N1 C1 C4 2_775 . 16_755 156(2) ?
N1 C1 H8 2_775 . 15_575 105(2) ?
N1 C1 N1 15_575 . 16_755 37.3(11) ?
N1 C1 C1 15_575 . 2_775 55.6(13) ?
N1 C1 C1 15_575 . 15_575 77(2) ?
N1 C1 C1 15_575 . 16_755 54.8(16) ?
N1 C1 C4 15_575 . . 118.9(18) ?
N1 C1 C4 15_575 . 2_775 119(2) ?
N1 C1 C4 15_575 . 16_755 132(2) ?
N1 C1 H8 15_575 . 15_575 119(2) ?
N1 C1 C1 16_755 . 2_775 75.0(16) ?
N1 C1 C1 16_755 . 15_575 67.0(18) ?
N1 C1 C1 16_755 . 16_755 91(2) ?
N1 C1 C4 16_755 . . 129(2) ?
N1 C1 C4 16_755 . 2_775 145(2) ?
N1 C1 C4 16_755 . 16_755 145(3) ?
N1 C1 H8 16_755 . 15_575 82(2) ?
C1 C1 C1 2_775 . 15_575 45(3) ?
C1 C1 C1 2_775 . 16_755 45(3) ?
C1 C1 C4 2_775 . . 63.6(15) ?
C1 C1 C4 2_775 . 2_775 70.4(16) ?
C1 C1 C4 2_775 . 16_755 77.7(18) ?
C1 C1 H8 2_775 . 15_575 120(4) ?
C1 C1 C1 15_575 . 16_755 90(3) ?
C1 C1 C4 15_575 . . 63.3(18) ?
C1 C1 C4 15_575 . 2_775 85(2) ?
C1 C1 C4 15_575 . 16_755 78(2) ?
C1 C1 H8 15_575 . 15_575 75(4) ?
C1 C1 C4 16_755 . . 80(2) ?
C1 C1 C4 16_755 . 2_775 67.7(19) ?
C1 C1 C4 16_755 . 16_755 84(2) ?
C1 C1 H8 16_755 . 15_575 165(4) ?
C4 C1 C4 . . 2_775 23.6(16) ?
C4 C1 C4 . . 16_755 16.1(16) ?
C4 C1 H8 . . 15_575 94(3) ?
C4 C1 C4 2_775 . 16_755 17.4(17) ?
C4 C1 H8 2_775 . 15_575 111(2) ?
C4 C1 H8 16_755 . 15_575 93(2) ?
N1 C2 N1 . . 2_775 35.7(11) ?
N1 C2 N1 . . 15_575 24.1(11) ?
N1 C2 C2 . . 2_775 58.7(13) ?
N1 C2 C2 . . 15_575 80(2) ?
N1 C2 C2 . . 16_755 56.0(15) ?
N1 C2 C3 . . . 110(2) ?
N1 C2 C3 . . 15_575 149(3) ?
N1 C2 H5 . . 16_755 148(4) ?
N1 C2 N1 2_775 . 15_575 27.5(11) ?
N1 C2 C2 2_775 . 2_775 71.3(15) ?
N1 C2 C2 2_775 . 15_575 64.0(17) ?
N1 C2 C2 2_775 . 16_755 89.2(19) ?
N1 C2 C3 2_775 . . 143(2) ?
N1 C2 C3 2_775 . 15_575 114(2) ?
N1 C2 H5 2_775 . 16_755 153(4) ?
N1 C2 C2 15_575 . 2_775 80.8(16) ?
N1 C2 C2 15_575 . 15_575 89(2) ?
N1 C2 C2 15_575 . 16_755 77.8(18) ?
N1 C2 C3 15_575 . . 116(2) ?
N1 C2 C3 15_575 . 15_575 134(2) ?
N1 C2 H5 15_575 . 16_755 172(4) ?
C2 C2 C2 2_775 . 15_575 45(3) ?
C2 C2 C2 2_775 . 16_755 45(2) ?
C2 C2 C3 2_775 . . 107(3) ?
C2 C2 C3 2_775 . 15_575 115(3) ?
C2 C2 H5 2_775 . 16_755 93(3) ?
C2 C2 C2 15_575 . 16_755 90(3) ?
C2 C2 C3 15_575 . . 141(3) ?
C2 C2 C3 15_575 . 15_575 78(3) ?
C2 C2 H5 15_575 . 16_755 90(4) ?
C2 C2 C3 16_755 . . 69(3) ?
C2 C2 C3 16_755 . 15_575 144(2) ?
C2 C2 H5 16_755 . 16_755 94(3) ?
C3 C2 C3 . . 15_575 101(2) ?
C3 C2 H5 . . 16_755 61(3) ?
C3 C2 H5 15_575 . 16_755 53(3) ?
Ow1 C3 C2 12_674 . . 78.1(18) ?
Ow1 C3 C2 12_674 . 16_755 106.6(19) ?
C2 C3 C2 . . 16_755 33.9(15) ?
C1 C4 C1 . . 2_775 46.0(12) ?
C1 C4 C1 . . 15_575 32.5(15) ?
C1 C4 C4 . . 2_775 71(2) ?
C1 C4 C4 . . 3_754 143(3) ?
C1 C4 C4 . . 4_574 136(3) ?
C1 C4 C4 . . 13_554 153(3) ?
C1 C4 C4 . . 14_774 129(3) ?
C1 C4 C4 . . 15_575 92(4) ?
C1 C4 C4 . . 16_755 61(2) ?
C1 C4 H9 . . 2_775 115(4) ?
C1 C4 H9 . . 4_574 162(4) ?
C1 C4 H9 . . 16_755 158(3) ?
C1 C4 H11 . . 3_754 150(3) ?
C1 C4 C1 2_775 . 15_575 33.8(15) ?
C1 C4 C4 2_775 . 2_775 85(2) ?
C1 C4 C4 2_775 . 3_754 164(3) ?
C1 C4 C4 2_775 . 4_574 139(3) ?
C1 C4 C4 2_775 . 13_554 145(3) ?
C1 C4 C4 2_775 . 14_774 152(3) ?
C1 C4 C4 2_775 . 15_575 71(3) ?
C1 C4 C4 2_775 . 16_755 102(3) ?
C1 C4 H9 2_775 . 2_775 154(3) ?
C1 C4 H9 2_775 . 4_574 140(4) ?
C1 C4 H9 2_775 . 16_755 112(3) ?
C1 C4 H11 2_775 . 3_754 120(3) ?
C1 C4 C4 15_575 . 2_775 100(2) ?
C1 C4 C4 15_575 . 3_754 162(3) ?
C1 C4 C4 15_575 . 4_574 167(3) ?
C1 C4 C4 15_575 . 13_554 174(3) ?
C1 C4 C4 15_575 . 14_774 159(3) ?
C1 C4 C4 15_575 . 15_575 103(2) ?
C1 C4 C4 15_575 . 16_755 92(3) ?
C1 C4 H9 15_575 . 2_775 120(3) ?
C1 C4 H9 15_575 . 4_574 138(4) ?
C1 C4 H9 15_575 . 16_755 133(4) ?
C1 C4 H11 15_575 . 3_754 119(3) ?
C4 C4 C4 2_775 . 3_754 87(2) ?
C4 C4 C4 2_775 . 4_574 67(2) ?
C4 C4 C4 2_775 . 13_554 85(2) ?
C4 C4 C4 2_775 . 14_774 69(2) ?
C4 C4 C4 2_775 . 15_575 45(6) ?
C4 C4 C4 2_775 . 16_755 45(6) ?
C4 C4 H9 2_775 . 2_775 107(5) ?
C4 C4 H9 2_775 . 4_574 122(3) ?
C4 C4 H9 2_775 . 16_755 108(5) ?
C4 C4 H11 2_775 . 3_754 139(3) ?
C4 C4 C4 3_754 . 4_574 26.1(18) ?
C4 C4 C4 3_754 . 13_554 19.4(19) ?
C4 C4 C4 3_754 . 14_774 18.3(18) ?
C4 C4 C4 3_754 . 15_575 94(3) ?
C4 C4 C4 3_754 . 16_755 82(3) ?
C4 C4 H9 3_754 . 2_775 42(2) ?
C4 C4 H9 3_754 . 4_574 38(3) ?
C4 C4 H9 3_754 . 16_755 57(2) ?
C4 C4 H11 3_754 . 3_754 59(2) ?
C4 C4 C4 4_574 . 13_554 18.1(18) ?
C4 C4 C4 4_574 . 14_774 18.0(17) ?
C4 C4 C4 4_574 . 15_575 68(3) ?
C4 C4 C4 4_574 . 16_755 79(3) ?
C4 C4 H9 4_574 . 2_775 67(2) ?
C4 C4 H9 4_574 . 4_574 55(2) ?
C4 C4 H9 4_574 . 16_755 55(3) ?
C4 C4 H11 4_574 . 3_754 74(2) ?
C4 C4 C4 13_554 . 14_774 26.3(18) ?
C4 C4 C4 13_554 . 15_575 78(2) ?
C4 C4 C4 13_554 . 16_755 94(3) ?
C4 C4 H9 13_554 . 2_775 61(2) ?
C4 C4 H9 13_554 . 4_574 37(2) ?
C4 C4 H9 13_554 . 16_755 41(2) ?
C4 C4 H11 13_554 . 3_754 56(2) ?
C4 C4 C4 14_774 . 15_575 83(3) ?
C4 C4 C4 14_774 . 16_755 68(2) ?
C4 C4 H9 14_774 . 2_775 51(2) ?
C4 C4 H9 14_774 . 4_574 56(3) ?
C4 C4 H9 14_774 . 16_755 68(2) ?
C4 C4 H11 14_774 . 3_754 76.8(19) ?
C4 C4 C4 15_575 . 16_755 90(8) ?
C4 C4 H9 15_575 . 2_775 134(4) ?
C4 C4 H9 15_575 . 4_574 106(4) ?
C4 C4 H9 15_575 . 16_755 75(5) ?
C4 C4 H11 15_575 . 3_754 109(5) ?
C4 C4 H9 16_755 . 2_775 74(5) ?
C4 C4 H9 16_755 . 4_574 118(4) ?
C4 C4 H9 16_755 . 16_755 134(4) ?
C4 C4 H11 16_755 . 3_754 137(4) ?
H9 C4 H9 2_775 . 4_574 52(4) ?
H9 C4 H9 2_775 . 16_755 86(4) ?
H9 C4 H11 2_775 . 3_754 65(4) ?
H9 C4 H9 4_574 . 16_755 36(4) ?
H9 C4 H11 4_574 . 3_754 21(3) ?
H9 C4 H11 16_755 . 3_754 35(4) ?
H1 H4 H12 15_575 . 2_775 164(5) ?
C2 H5 H5 15_575 . 15_575 90(4) ?
C2 H5 H5 15_575 . 16_755 86(3) ?
H5 H5 H5 15_575 . 16_755 90(3) ?
C1 H8 H7 16_755 . 16_755 89(9) ?
C4 H9 C4 2_775 . 4_574 100(5) ?
C4 H9 C4 2_775 . 15_575 31(3) ?
C4 H9 H9 2_775 . 3_754 69(4) ?
C4 H9 H9 2_775 . 14_774 107(6) ?
C4 H9 H11 2_775 . 2_775 158(6) ?
C4 H9 H11 2_775 . 13_554 124(5) ?
C4 H9 C4 4_574 . 15_575 101(4) ?
C4 H9 H9 4_574 . 3_754 60(3) ?
C4 H9 H9 4_574 . 14_774 65(4) ?
C4 H9 H11 4_574 . 2_775 102(4) ?
C4 H9 H11 4_574 . 13_554 97(4) ?
C4 H9 H9 15_575 . 3_754 96(5) ?
C4 H9 H9 15_575 . 14_774 79(5) ?
C4 H9 H11 15_575 . 2_775 138(10) ?
C4 H9 H11 15_575 . 13_554 93(5) ?
H9 H9 H9 3_754 . 14_774 122(6) ?
H9 H9 H11 3_754 . 2_775 126(8) ?
H9 H9 H11 3_754 . 13_554 157(4) ?
H9 H9 H11 14_774 . 2_775 80(10) ?
H9 H9 H11 14_774 . 13_554 39(6) ?
H11 H9 H11 2_775 . 13_554 49(9) ?
H11 H10 H11 3_754 . 15_575 28(4) ?
C4 H11 H9 3_754 . 2_775 57(5) ?
C4 H11 H9 3_754 . 13_554 52(4) ?
C4 H11 H10 3_754 . 3_754 74(3) ?
C4 H11 H10 3_754 . 16_755 145(5) ?
C4 H11 H11 3_754 . 14_774 90(7) ?
H9 H11 H9 2_775 . 13_554 61(9) ?
H9 H11 H10 2_775 . 3_754 129(7) ?
H9 H11 H10 2_775 . 16_755 90(4) ?
H9 H11 H11 2_775 . 14_774 91(12) ?
H9 H11 H10 13_554 . 3_754 78(4) ?
H9 H11 H10 13_554 . 16_755 104(4) ?
H9 H11 H11 13_554 . 14_774 40(7) ?
H10 H11 H10 3_754 . 16_755 131(4) ?
H10 H11 H11 3_754 . 14_774 75(4) ?
H10 H11 H11 16_755 . 14_774 78(4) ?
H4 H12 H6 2_775 . 16_755 133(5) ?


####################################################################### 
# 
# 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_DNL_6_MPeA
_database_code_depnum_ccdc_archive 'CCDC 1847059'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'C13.16 H37.26 Al7.43 N2.47 O32.98 P5.33 Si3.23'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            
'C13.16 H37.26 Al7.43 N2.47 O32.98 P5.33 Si3.23'
_chemical_formula_weight         1214.40
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.16300(10)
_cell_length_b                   15.16300(10)
_cell_length_c                   15.16300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3486.23(4)

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            3

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.915
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0212
_pd_proc_ls_prof_wR_factor       0.0308
_pd_proc_ls_prof_wR_expected     0.0148
_refine_ls_goodness_of_fit_all   2.078
_refine_ls_R_I_factor            0.0166



_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         ?
_refine_ls_number_parameters     55
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1037(2) 0.3963(2) Uiso 0.00780(17) 24 0.9292 d . . .
Si1 Si 0.25 0.1037(2) 0.3963(2) Uiso 0.00780(17) 24 0.0708 d . . .
P1 P 0.75 0.89775(18) 0.60225(18) Uiso 0.0094(2) 24 0.6667 d . . .
Si2 Si 0.75 0.89775(18) 0.60225(18) Uiso 0.0094(2) 24 0.3333 d . . .
O1 O 0.3388(2) 0.12615(11) 0.3300(2) Uiso 0.0156(4) 48 1 d . . .
O2 O 0.27965(11) 0.11761(10) 0.5048(3) Uiso 0.0156(4) 48 1 d . . .
Ow1 O 0.3279 0.6721 0.6721 Uiso 0.0780(16) 16 0.1840(7) d . . .
N1 N 0.4752(13) 0.4620(11) 0.1409(4) Uiso 0.077(3) 48 0.1542 d . . .
C1 C 0.5207(17) 0.457(2) 0.2959(5) Uiso 0.077(3) 48 0.1542 d . . .
C2 C 0.6138(19) 0.421(3) 0.3112(9) Uiso 0.077(3) 48 0.1542 d . . .
C3 C 0.5163(18) 0.5122(15) 0.2119(7) Uiso 0.077(3) 48 0.1542 d . . .
C4 C 0.662(2) 0.474(4) 0.3823(14) Uiso 0.077(3) 48 0.1542 d . . .
C5 C 0.677(3) 0.419(5) 0.4650(13) Uiso 0.077(3) 48 0.1542 d . . .
C6 C 0.4961(16) 0.5002(14) 0.0553(6) Uiso 0.077(3) 48 0.1542 d . . .
H1 H 0.4006(13) 0.4621(18) 0.1505(6) Uiso 0.115(4) 48 0.1312 d . . .
H2 H 0.5002(19) 0.3911(12) 0.1425(7) Uiso 0.115(4) 48 0.1542 d . . .
H3 H 0.501(2) 0.499(2) 0.3546(6) Uiso 0.115(4) 48 0.1542 d . . .
H4 H 0.473(2) 0.3994(18) 0.2894(7) Uiso 0.115(4) 48 0.1542 d . . .
H5 H 0.6526(16) 0.425(4) 0.2469(11) Uiso 0.115(4) 48 0.1542 d . . .
H6 H 0.610(3) 0.349(3) 0.3332(10) Uiso 0.115(4) 48 0.1542 d . . .
H7 H 0.586(2) 0.532(2) 0.1913(13) Uiso 0.115(4) 48 0.1542 d . . .
H8 H 0.476(3) 0.5742(14) 0.2248(11) Uiso 0.115(4) 48 0.1542 d . . .
H9 H 0.622(3) 0.534(4) 0.3999(15) Uiso 0.115(4) 48 0.1542 d . . .
H10 H 0.729(2) 0.495(5) 0.356(2) Uiso 0.115(4) 48 0.1542 d . . .
H11 H 0.731(3) 0.450(6) 0.5066(17) Uiso 0.115(4) 48 0.1542 d . . .
H12 H 0.697(3) 0.349(5) 0.4455(13) Uiso 0.115(4) 48 0.1542 d . . .
H13 H 0.613(3) 0.416(4) 0.5048(9) Uiso 0.115(4) 48 0.1542 d . . .
H14 H 0.436(2) 0.5368(17) 0.0288(7) Uiso 0.115(4) 48 0.1542 d . . .
H15 H 0.5152(17) 0.4454(18) 0.0075(4) Uiso 0.115(4) 48 0.1542 d . . .
H16 H 0.554(2) 0.5482(19) 0.0627(12) Uiso 0.115(4) 48 0.1542 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.550(3) ?
P1 O1 . 24_666 1.550(3) ?
P1 O2 . 2_665 1.562(5) ?
P1 O2 . 44_565 1.562(5) ?
Si2 O1 . 29_555 1.550(3) ?
Si2 O1 . 24_666 1.550(3) ?
Si2 O2 . 2_665 1.562(5) ?
Si2 O2 . 44_565 1.562(5) ?
N1 N1 . 2_665 1.38(2) ?
N1 N1 . 15_565 0.97(3) ?
N1 N1 . 16_655 0.97(3) ?
N1 C3 . . 1.46(2) ?
N1 C3 . 2_665 1.153(15) ?
N1 C3 . 15_565 1.258(19) ?
N1 C3 . 16_655 1.37(2) ?
N1 C6 . . 1.456(16) ?
N1 C6 . 2_665 1.484(17) ?
N1 C6 . 15_565 1.494(17) ?
N1 C6 . 16_655 1.446(16) ?
C1 C1 . 2_665 1.45(4) ?
C1 C1 . 15_565 1.02(4) ?
C1 C1 . 16_655 1.02(4) ?
C1 C2 . . 1.53(4) ?
C1 C3 . . 1.53(2) ?
C1 C3 . 2_665 1.47(2) ?
C1 C3 . 15_565 1.343(18) ?
C1 C4 . 10_656 1.30(4) ?
C1 C5 . 10_656 1.01(8) ?
C1 C5 . 21_556 1.10(5) ?
C1 H11 . 10_656 0.96(6) ?
C1 H11 . 21_556 0.47(5) ?
C2 C4 . . 1.53(5) ?
C2 C4 . 10_656 1.51(6) ?
C2 C5 . 10_656 0.85(6) ?
C2 H4 . 16_655 0.88(5) ?
C2 H12 . 10_656 0.69(7) ?
C3 C3 . 2_665 0.62(4) ?
C3 C3 . 15_565 0.44(4) ?
C3 C3 . 16_655 0.44(4) ?
C3 H8 . 15_565 0.92(3) ?
C3 H11 . 10_656 1.01(6) ?
C4 C4 . 24_666 1.23(6) ?
C4 C5 . . 1.52(6) ?
C4 C5 . 10_656 1.53(7) ?
C4 C5 . 20_565 1.10(7) ?
C4 H9 . 24_666 0.95(4) ?
C4 H13 . 20_565 0.96(6) ?
C5 H4 . 23_655 0.60(6) ?
C5 H9 . 17_556 0.88(7) ?
C6 C6 . 2_665 0.12(3) ?
C6 C6 . 15_565 0.08(3) ?
C6 C6 . 16_655 0.08(3) ?
H1 H2 . 15_565 0.60(4) ?
H1 H7 . 2_665 0.66(2) ?
H3 H3 . 2_665 0.04(4) ?
H3 H3 . 15_565 0.03(4) ?
H3 H3 . 16_655 0.03(4) ?
H4 H10 . 10_656 0.86(6) ?
H4 H12 . 21_556 0.89(7) ?
H5 H12 . 10_656 0.91(5) ?
H7 H8 . 15_565 0.55(3) ?
H8 H11 . 24_666 0.81(6) ?
H9 H13 . 10_656 0.75(7) ?
H9 H13 . 20_565 0.65(6) ?
H13 H13 . 14_666 0.64(7) ?
H14 H15 . 2_665 0.85(4) ?
H14 H15 . 13_555 0.66(2) ?
H14 H15 . 15_565 0.86(3) ?
H14 H16 . 16_655 0.62(3) ?
H15 H15 . 3_655 0.51(3) ?
H15 H15 . 14_665 0.87(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


Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 110.1(2) ?
O1 P1 O2 29_555 . 2_665 111.13(18) ?
O1 P1 O2 29_555 . 44_565 106.59(15) ?
O1 P1 O2 24_666 . 2_665 106.59(15) ?
O1 P1 O2 24_666 . 44_565 111.13(18) ?
O2 P1 O2 2_665 . 44_565 111.41(19) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 110.1(2) ?
O1 Si2 O2 29_555 . 2_665 111.13(18) ?
O1 Si2 O2 29_555 . 44_565 106.59(15) ?
O1 Si2 O2 24_666 . 2_665 106.59(15) ?
O1 Si2 O2 24_666 . 44_565 111.13(18) ?
O2 Si2 O2 2_665 . 44_565 111.41(19) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
N1 N1 N1 2_665 . 15_565 45.0(15) ?
N1 N1 N1 2_665 . 16_655 45.0(16) ?
N1 N1 C3 2_665 . . 47.9(10) ?
N1 N1 C3 2_665 . 2_665 69.8(14) ?
N1 N1 C3 2_665 . 15_565 62.4(14) ?
N1 N1 C3 2_665 . 16_655 54.5(11) ?
N1 N1 C6 2_665 . . 63.1(10) ?
N1 N1 C6 2_665 . 2_665 61.1(10) ?
N1 N1 C6 2_665 . 15_565 60.3(10) ?
N1 N1 C6 2_665 . 16_655 63.9(11) ?
N1 N1 N1 15_565 . 16_655 90(2) ?
N1 N1 C3 15_565 . . 65.0(13) ?
N1 N1 C3 15_565 . 2_665 72.0(14) ?
N1 N1 C3 15_565 . 15_565 80.5(16) ?
N1 N1 C3 15_565 . 16_655 55.9(13) ?
N1 N1 C6 15_565 . . 69.8(12) ?
N1 N1 C6 15_565 . 2_665 71.5(12) ?
N1 N1 C6 15_565 . 15_565 68.7(12) ?
N1 N1 C6 15_565 . 16_655 72.7(13) ?
N1 N1 C3 16_655 . . 58.3(14) ?
N1 N1 C3 16_655 . 2_665 79.7(18) ?
N1 N1 C3 16_655 . 15_565 60.6(13) ?
N1 N1 C3 16_655 . 16_655 74.9(15) ?
N1 N1 C6 16_655 . . 72.9(13) ?
N1 N1 C6 16_655 . 2_665 68.5(13) ?
N1 N1 C6 16_655 . 15_565 70.4(12) ?
N1 N1 C6 16_655 . 16_655 71.0(12) ?
C3 N1 C3 . . 2_665 23.9(15) ?
C3 N1 C3 . . 15_565 16.5(15) ?
C3 N1 C3 . . 16_655 17.4(14) ?
C3 N1 C6 . . . 110.9(16) ?
C3 N1 C6 . . 2_665 108.6(16) ?
C3 N1 C6 . . 15_565 108.1(16) ?
C3 N1 C6 . . 16_655 111.5(16) ?
C3 N1 C3 2_665 . 15_565 20.3(17) ?
C3 N1 C3 2_665 . 16_655 17.4(14) ?
C3 N1 C6 2_665 . . 132(2) ?
C3 N1 C6 2_665 . 2_665 131(2) ?
C3 N1 C6 2_665 . 15_565 130(2) ?
C3 N1 C6 2_665 . 16_655 133(2) ?
C3 N1 C3 15_565 . 16_655 26.8(16) ?
C3 N1 C6 15_565 . . 124.2(19) ?
C3 N1 C6 15_565 . 2_665 121.1(19) ?
C3 N1 C6 15_565 . 15_565 121.3(19) ?
C3 N1 C6 15_565 . 16_655 124.0(19) ?
C3 N1 C6 16_655 . . 115.6(17) ?
C3 N1 C6 16_655 . 2_665 114.5(17) ?
C3 N1 C6 16_655 . 15_565 113.1(17) ?
C3 N1 C6 16_655 . 16_655 117.1(17) ?
C6 N1 C6 . . 2_665 4.5(13) ?
C6 N1 C6 . . 15_565 2.9(11) ?
C6 N1 C6 . . 16_655 3.3(13) ?
C6 N1 C6 2_665 . 15_565 3.2(12) ?
C6 N1 C6 2_665 . 16_655 2.9(11) ?
C6 N1 C6 15_565 . 16_655 4.2(12) ?
C1 C1 C1 2_665 . 15_565 45(2) ?
C1 C1 C1 2_665 . 16_655 45(2) ?
C1 C1 C2 2_665 . . 136(3) ?
C1 C1 C3 2_665 . . 59.1(13) ?
C1 C1 C3 2_665 . 2_665 63.1(14) ?
C1 C1 C3 2_665 . 15_565 71.7(17) ?
C1 C1 C4 2_665 . 10_656 144(2) ?
C1 C1 C5 2_665 . 10_656 107(3) ?
C1 C1 C5 2_665 . 21_556 98(4) ?
C1 C1 H11 2_665 . 10_656 60(5) ?
C1 C1 H11 2_665 . 21_556 90(11) ?
C1 C1 C1 15_565 . 16_655 90(3) ?
C1 C1 C2 15_565 . . 171.1(12) ?
C1 C1 C3 15_565 . . 77.1(18) ?
C1 C1 C3 15_565 . 2_665 62.2(15) ?
C1 C1 C3 15_565 . 15_565 79.0(17) ?
C1 C1 C4 15_565 . 10_656 110(4) ?
C1 C1 C5 15_565 . 10_656 145(4) ?
C1 C1 C5 15_565 . 21_556 57(4) ?
C1 C1 H11 15_565 . 10_656 100(6) ?
C1 C1 H11 15_565 . 21_556 69(7) ?
C1 C1 C2 16_655 . . 92(3) ?
C1 C1 C3 16_655 . . 59.8(15) ?
C1 C1 C3 16_655 . 2_665 80.0(19) ?
C1 C1 C3 16_655 . 15_565 75.4(18) ?
C1 C1 C4 16_655 . 10_656 143(3) ?
C1 C1 C5 16_655 . 10_656 66(3) ?
C1 C1 C5 16_655 . 21_556 138(4) ?
C1 C1 H11 16_655 . 10_656 27(3) ?
C1 C1 H11 16_655 . 21_556 111(11) ?
C2 C1 C3 . . . 111.2(19) ?
C2 C1 C3 . . 2_665 126.7(16) ?
C2 C1 C3 . . 15_565 109.9(18) ?
C2 C1 C4 . . 10_656 64(3) ?
C2 C1 C5 . . 10_656 31(2) ?
C2 C1 C5 . . 21_556 118(4) ?
C2 C1 H11 . . 10_656 85(5) ?
C2 C1 H11 . . 21_556 118(7) ?
C3 C1 C3 . . 2_665 23.7(14) ?
C3 C1 C3 . . 15_565 15.9(14) ?
C3 C1 C4 . . 10_656 153(2) ?
C3 C1 C5 . . 10_656 108(3) ?
C3 C1 C5 . . 21_556 124(3) ?
C3 C1 H11 . . 10_656 40(4) ?
C3 C1 H11 . . 21_556 52(10) ?
C3 C1 C3 2_665 . 15_565 17.1(14) ?
C3 C1 C4 2_665 . 10_656 136(3) ?
C3 C1 C5 2_665 . 10_656 131(3) ?
C3 C1 C5 2_665 . 21_556 101(3) ?
C3 C1 H11 2_665 . 10_656 64(4) ?
C3 C1 H11 2_665 . 21_556 32(11) ?
C3 C1 C4 15_565 . 10_656 137(3) ?
C3 C1 C5 15_565 . 10_656 116(3) ?
C3 C1 C5 15_565 . 21_556 116(3) ?
C3 C1 H11 15_565 . 10_656 54(4) ?
C3 C1 H11 15_565 . 21_556 37(9) ?
C4 C1 C5 10_656 . 10_656 81(3) ?
C4 C1 C5 10_656 . 21_556 54(4) ?
C4 C1 H11 10_656 . 10_656 149(6) ?
C4 C1 H11 10_656 . 21_556 105(12) ?
C5 C1 C5 10_656 . 21_556 127(4) ?
C5 C1 H11 10_656 . 10_656 70(5) ?
C5 C1 H11 10_656 . 21_556 142(6) ?
C5 C1 H11 21_556 . 10_656 157(6) ?
C5 C1 H11 21_556 . 21_556 82(8) ?
H11 C1 H11 10_656 . 21_556 91(10) ?
C1 C2 C4 . . . 111(3) ?
C1 C2 C4 . . 10_656 50.7(19) ?
C1 C2 C5 . . 10_656 38(4) ?
C1 C2 H4 . . 16_655 54(3) ?
C1 C2 H12 . . 10_656 122(6) ?
C4 C2 C4 . . 10_656 115.8(19) ?
C4 C2 C5 . . 10_656 74(5) ?
C4 C2 H4 . . 16_655 84(4) ?
C4 C2 H12 . . 10_656 57(4) ?
C4 C2 C5 10_656 . 10_656 75(5) ?
C4 C2 H4 10_656 . 16_655 104(3) ?
C4 C2 H12 10_656 . 10_656 169(6) ?
C5 C2 H4 10_656 . 16_655 41(4) ?
C5 C2 H12 10_656 . 10_656 95(7) ?
H4 C2 H12 16_655 . 10_656 68(6) ?
N1 C3 N1 . . 2_665 62.3(12) ?
N1 C3 N1 . . 15_565 40.1(11) ?
N1 C3 N1 . . 16_655 41.2(12) ?
N1 C3 C1 . . . 110.4(18) ?
N1 C3 C1 . . 2_665 130(2) ?
N1 C3 C1 . . 16_655 152(2) ?
N1 C3 C3 . . 2_665 49.1(16) ?
N1 C3 C3 . . 15_565 55(3) ?
N1 C3 C3 . . 16_655 70(3) ?
N1 C3 H8 . . 15_565 132(3) ?
N1 C3 H11 . . 10_656 144(3) ?
N1 C3 N1 2_665 . 15_565 44.4(13) ?
N1 C3 N1 2_665 . 16_655 47.4(12) ?
N1 C3 C1 2_665 . . 164(2) ?
N1 C3 C1 2_665 . 2_665 138(2) ?
N1 C3 C1 2_665 . 16_655 145(3) ?
N1 C3 C3 2_665 . 2_665 107(2) ?
N1 C3 C3 2_665 . 15_565 111(2) ?
N1 C3 C3 2_665 . 16_655 94(3) ?
N1 C3 H8 2_665 . 15_565 91(2) ?
N1 C3 H11 2_665 . 10_656 141(5) ?
N1 C3 N1 15_565 . 16_655 63.0(11) ?
N1 C3 C1 15_565 . . 139(2) ?
N1 C3 C1 15_565 . 2_665 114(2) ?
N1 C3 C1 15_565 . 16_655 156(2) ?
N1 C3 C3 15_565 . 2_665 67(2) ?
N1 C3 C3 15_565 . 15_565 93(4) ?
N1 C3 C3 15_565 . 16_655 52(2) ?
N1 C3 H8 15_565 . 15_565 136(2) ?
N1 C3 H11 15_565 . 10_656 172(5) ?
N1 C3 C1 16_655 . . 117(2) ?
N1 C3 C1 16_655 . 2_665 170(3) ?
N1 C3 C1 16_655 . 16_655 141(3) ?
N1 C3 C3 16_655 . 2_665 87(2) ?
N1 C3 C3 16_655 . 15_565 66(3) ?
N1 C3 C3 16_655 . 16_655 109(3) ?
N1 C3 H8 16_655 . 15_565 91(3) ?
N1 C3 H11 16_655 . 10_656 124(4) ?
C1 C3 C1 . . 2_665 57.8(15) ?
C1 C3 C1 . . 16_655 41.2(15) ?
C1 C3 C3 . . 2_665 73(2) ?
C1 C3 C3 . . 15_565 58(2) ?
C1 C3 C3 . . 16_655 97(3) ?
C1 C3 H8 . . 15_565 84(2) ?
C1 C3 H11 . . 10_656 38(3) ?
C1 C3 C1 2_665 . 16_655 42.4(16) ?
C1 C3 C3 2_665 . 2_665 83(3) ?
C1 C3 C3 2_665 . 15_565 105(3) ?
C1 C3 C3 2_665 . 16_655 65(3) ?
C1 C3 H8 2_665 . 15_565 97(2) ?
C1 C3 H11 2_665 . 10_656 58(4) ?
C1 C3 C3 16_655 . 2_665 107(2) ?
C1 C3 C3 16_655 . 15_565 98(3) ?
C1 C3 C3 16_655 . 16_655 107(3) ?
C1 C3 H8 16_655 . 15_565 59.4(18) ?
C1 C3 H11 16_655 . 10_656 17(4) ?
C3 C3 C3 2_665 . 15_565 45(4) ?
C3 C3 C3 2_665 . 16_655 45(5) ?
C3 C3 H8 2_665 . 15_565 152(5) ?
C3 C3 H11 2_665 . 10_656 111(4) ?
C3 C3 C3 15_565 . 16_655 90(7) ?
C3 C3 H8 15_565 . 15_565 109(6) ?
C3 C3 H11 15_565 . 10_656 89(4) ?
C3 C3 H8 16_655 . 15_565 157(5) ?
C3 C3 H11 16_655 . 10_656 121(5) ?
H8 C3 H11 15_565 . 10_656 49(5) ?
C1 C4 C2 7_665 . . 152(5) ?
C1 C4 C2 7_665 . 7_665 65(3) ?
C1 C4 C4 7_665 . 24_666 134(5) ?
C1 C4 C5 7_665 . . 41(3) ?
C1 C4 C5 7_665 . 10_656 156(3) ?
C1 C4 C5 7_665 . 20_565 54(4) ?
C1 C4 H9 7_665 . 24_666 124(4) ?
C1 C4 H13 7_665 . 20_565 84(4) ?
C2 C4 C2 . . 7_665 87(4) ?
C2 C4 C4 . . 24_666 72(3) ?
C2 C4 C5 . . . 111(5) ?
C2 C4 C5 . . 10_656 32(2) ?
C2 C4 C5 . . 20_565 153(5) ?
C2 C4 H9 . . 24_666 54(4) ?
C2 C4 H13 . . 20_565 100(4) ?
C2 C4 C4 7_665 . 24_666 157(4) ?
C2 C4 C5 7_665 . . 33(3) ?
C2 C4 C5 7_665 . 10_656 111(4) ?
C2 C4 C5 7_665 . 20_565 119(4) ?
C2 C4 H9 7_665 . 24_666 100(5) ?
C2 C4 H13 7_665 . 20_565 107(4) ?
C4 C4 C5 24_666 . . 152(3) ?
C4 C4 C5 24_666 . 10_656 46(3) ?
C4 C4 C5 24_666 . 20_565 81(5) ?
C4 C4 H9 24_666 . 24_666 60(4) ?
C4 C4 H13 24_666 . 20_565 70(4) ?
C5 C4 C5 . . 10_656 124(4) ?
C5 C4 C5 . . 20_565 91(4) ?
C5 C4 H9 . . 24_666 98(5) ?
C5 C4 H13 . . 20_565 82(4) ?
C5 C4 C5 10_656 . 20_565 123(5) ?
C5 C4 H9 10_656 . 24_666 32(4) ?
C5 C4 H13 10_656 . 20_565 74(4) ?
C5 C4 H9 20_565 . 24_666 110(6) ?
C5 C4 H13 20_565 . 20_565 67(4) ?
H9 C4 H13 24_666 . 20_565 47(4) ?
C1 C5 C1 7_665 . 23_655 58(4) ?
C1 C5 C2 7_665 . 7_665 110(5) ?
C1 C5 C4 7_665 . . 58(3) ?
C1 C5 C4 7_665 . 7_665 168(5) ?
C1 C5 C4 7_665 . 17_556 130(5) ?
C1 C5 H4 7_665 . 23_655 97(7) ?
C1 C5 H9 7_665 . 17_556 133(7) ?
C1 C5 C2 23_655 . 7_665 146(5) ?
C1 C5 C4 23_655 . . 114(6) ?
C1 C5 C4 23_655 . 7_665 125(4) ?
C1 C5 C4 23_655 . 17_556 72(3) ?
C1 C5 H4 23_655 . 23_655 78(5) ?
C1 C5 H9 23_655 . 17_556 121(5) ?
C2 C5 C4 7_665 . . 73(4) ?
C2 C5 C4 7_665 . 7_665 74(5) ?
C2 C5 C4 7_665 . 17_556 114(8) ?
C2 C5 H4 7_665 . 23_655 72(6) ?
C2 C5 H9 7_665 . 17_556 91(6) ?
C4 C5 C4 . . 7_665 115(4) ?
C4 C5 C4 . . 17_556 159(5) ?
C4 C5 H4 . . 23_655 124(5) ?
C4 C5 H9 . . 17_556 93(5) ?
C4 C5 C4 7_665 . 17_556 53(4) ?
C4 C5 H4 7_665 . 23_655 95(8) ?
C4 C5 H9 7_665 . 17_556 35(4) ?
C4 C5 H4 17_556 . 23_655 76(6) ?
C4 C5 H9 17_556 . 17_556 68(5) ?
H4 C5 H9 23_655 . 17_556 129(11) ?
N1 C6 N1 . . 2_665 55.8(9) ?
N1 C6 N1 . . 15_565 39.2(10) ?
N1 C6 N1 . . 16_655 38.5(10) ?
N1 C6 C6 . . 2_665 101(8) ?
N1 C6 C6 . . 15_565 115(10) ?
N1 C6 C6 . . 16_655 81(12) ?
N1 C6 N1 2_665 . 15_565 38.8(10) ?
N1 C6 N1 2_665 . 16_655 38.1(10) ?
N1 C6 C6 2_665 . 2_665 74(8) ?
N1 C6 C6 2_665 . 15_565 62(9) ?
N1 C6 C6 2_665 . 16_655 95(13) ?
N1 C6 N1 15_565 . 16_655 55.8(9) ?
N1 C6 C6 15_565 . 2_665 112(7) ?
N1 C6 C6 15_565 . 15_565 95(12) ?
N1 C6 C6 15_565 . 16_655 116(9) ?
N1 C6 C6 16_655 . 2_665 64(7) ?
N1 C6 C6 16_655 . 15_565 82(13) ?
N1 C6 C6 16_655 . 16_655 62(9) ?
C6 C6 C6 15_565 . 16_655 90(30) ?
H2 H1 H7 15_565 . 2_665 98(4) ?
H3 H3 H3 15_565 . 16_655 90(110) ?
C2 H4 C5 15_565 . 21_556 67(5) ?
C2 H4 H10 15_565 . 10_656 117(5) ?
C2 H4 H12 15_565 . 21_556 46(4) ?
C5 H4 H10 21_556 . 10_656 140(6) ?
C5 H4 H12 21_556 . 21_556 98(7) ?
H10 H4 H12 10_656 . 21_556 72(5) ?
H1 H7 H8 2_665 . 15_565 175(8) ?
C3 H8 H7 16_655 . 16_655 99(4) ?
C3 H8 H11 16_655 . 24_666 71(6) ?
H7 H8 H11 16_655 . 24_666 169(8) ?
C4 H9 C5 24_666 . 20_565 113(6) ?
C4 H9 H13 24_666 . 10_656 67(5) ?
C4 H9 H13 24_666 . 20_565 104(8) ?
C5 H9 H13 20_565 . 10_656 145(8) ?
C5 H9 H13 20_565 . 20_565 95(7) ?
H13 H9 H13 10_656 . 20_565 54(7) ?
C1 H11 C1 7_665 . 23_655 83(8) ?
C1 H11 C3 7_665 . 7_665 101(7) ?
C1 H11 H8 7_665 . 24_666 145(5) ?
C1 H11 C3 23_655 . 7_665 126(13) ?
C1 H11 H8 23_655 . 24_666 132(8) ?
C3 H11 H8 7_665 . 24_666 59(4) ?
C2 H12 H4 7_665 . 23_655 66(7) ?
C2 H12 H5 7_665 . 7_665 90(6) ?
H4 H12 H5 23_655 . 7_665 88(6) ?
C4 H13 H9 17_556 . 7_665 66(5) ?
C4 H13 H9 17_556 . 17_556 87(7) ?
C4 H13 H13 17_556 . 14_666 104(9) ?
H9 H13 H9 7_665 . 17_556 107(9) ?
H9 H13 H13 7_665 . 14_666 55(6) ?
H9 H13 H13 17_556 . 14_666 71(6) ?
H15 H14 H15 2_665 . 13_555 70(3) ?
H15 H14 H15 2_665 . 15_565 90(3) ?
H15 H14 H16 2_665 . 16_655 81(4) ?
H15 H14 H15 13_555 . 15_565 36(2) ?
H15 H14 H16 13_555 . 16_655 145(6) ?
H15 H14 H16 15_565 . 16_655 129(5) ?
H14 H15 H14 2_665 . 13_555 87(4) ?
H14 H15 H14 2_665 . 16_655 134.7(18) ?
H14 H15 H15 2_665 . 3_655 161(6) ?
H14 H15 H15 2_665 . 14_665 45(2) ?
H14 H15 H14 13_555 . 16_655 137(4) ?
H14 H15 H15 13_555 . 3_655 94(3) ?
H14 H15 H15 13_555 . 14_665 66(3) ?
H14 H15 H15 16_655 . 3_655 49(3) ?
H14 H15 H15 16_655 . 14_665 146(4) ?
H15 H15 H15 3_655 . 14_665 120(4) ?


####################################################################### 
# 
# 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_DNL_6_EIPA
_database_code_depnum_ccdc_archive 'CCDC 1847054'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '	C6.17 H17.22 Al3.73 N1.23 O16 P2.45 Si1.82'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            '	C6.17 H17.22 Al3.73 N1.23 O16 P2.45 Si1.82'
_chemical_formula_weight         592.35
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.15880(10)
_cell_length_b                   15.15880(10)
_cell_length_c                   15.15880(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3483.33(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.852
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0409
_pd_proc_ls_prof_wR_factor       0.0584
_pd_proc_ls_prof_wR_expected     0.0142
_refine_ls_goodness_of_fit_all   4.119
_refine_ls_R_I_factor            0.0506

_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         ?
_refine_ls_number_parameters     54
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1042(2) 0.3958(2) Uiso 0.00194(17) 24 0.9333 d . . .
Si1 Si 0.25 0.1042(2) 0.3958(2) Uiso 0.00194(17) 24 0.0667 d . . .
P1 P 0.75 0.89744(19) 0.60256(19) Uiso 0.00233(19) 24 0.6125 d . . .
Si2 Si 0.75 0.89744(19) 0.60256(19) Uiso 0.00233(19) 24 0.3875 d . . .
O1 O 0.3400(2) 0.12849(14) 0.3276(2) Uiso 0.0039(4) 48 1 d . . .
O2 O 0.27828(14) 0.11971(13) 0.5063(3) Uiso 0.0039(4) 48 1 d . . .
N1 N 4.2280(4) -2.5356(7) 4.5080(8) Uiso 0.006(3) 48 0.1542 d . . .
C1 C 4.2779(10) -2.5308(14) 4.4268(10) Uiso 0.006(3) 48 0.1542 d . . .
C2 C 4.1585(9) -2.4689(11) 4.5104(15) Uiso 0.006(3) 48 0.1542 d . . .
C3 C 4.3167(14) -2.4386(18) 4.4172(17) Uiso 0.006(3) 48 0.1542 d . . .
C4 C 4.3463(16) -2.602(2) 4.4067(19) Uiso 0.006(3) 48 0.1542 d . . .
C5 C 4.0677(5) -2.5110(19) 4.506(2) Uiso 0.006(3) 48 0.1542 d . . .
H1 H 4.2744(8) -2.5249(11) 4.5662(10) Uiso 0.010(5) 48 0.1482 d . . .
H2 H 4.2268(17) -2.5366(18) 4.3719(8) Uiso 0.010(5) 48 0.1542 d . . .
H3 H 4.1671(13) -2.4221(12) 4.4521(18) Uiso 0.010(5) 48 0.1542 d . . .
H4 H 4.1634(16) -2.4298(14) 4.5744(18) Uiso 0.010(5) 48 0.1542 d . . .
H5 H 4.2646(19) -2.3923(17) 4.3888(19) Uiso 0.010(5) 48 0.1542 d . . .
H6 H 4.3759(18) -2.441(3) 4.371(2) Uiso 0.010(5) 48 0.1542 d . . .
H7 H 4.3385(14) -2.4134(15) 4.485(2) Uiso 0.010(5) 48 0.1542 d . . .
H8 H 4.314(2) -2.657(2) 4.367(2) Uiso 0.010(5) 48 0.1542 d . . .
H9 H 4.3729(13) -2.6298(19) 4.471(2) Uiso 0.010(5) 48 0.1542 d . . .
H11 H 4.4029(19) -2.571(3) 4.367(2) Uiso 0.010(5) 48 0.1542 d . . .
H12 H 4.0705(9) -2.5716(19) 4.461(2) Uiso 0.010(5) 48 0.1542 d . . .
H13 H 4.0185(9) -2.462(2) 4.478(3) Uiso 0.010(5) 48 0.1542 d . . .
H14 H 4.0459(9) -2.532(2) 4.575(2) Uiso 0.010(5) 48 0.1542 d . . .
H15 H 4.1962(9) -2.6035(8) 4.5139(12) Uiso 0.010(5) 48 0.1542 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.515(3) ?
P1 O1 . 24_666 1.515(3) ?
P1 O2 . 2_665 1.543(5) ?
P1 O2 . 44_565 1.543(5) ?
Si2 O1 . 29_555 1.515(3) ?
Si2 O1 . 24_666 1.515(3) ?
Si2 O2 . 2_665 1.543(5) ?
Si2 O2 . 44_565 1.543(5) ?
N1 N1 . 4_50* 1.106(15) ?
N1 N1 . 17_5*7 0.782(16) ?
N1 N1 . 20_57* 0.782(16) ?
N1 C1 . . 1.447(19) ?
N1 C1 . 17_5*7 1.008(18) ?
N1 C2 . . 1.461(17) ?
N1 C2 . 4_50* 1.092(16) ?
N1 C2 . 17_5*7 1.396(19) ?
N1 C2 . 20_57* 1.174(17) ?
C1 C3 . . 1.52(3) ?
C1 C3 . 17_5*7 1.00(3) ?
C1 C4 . . 1.53(3) ?
C1 H1 . 4_50* 0.85(3) ?
C1 H1 . 20_57* 0.91(2) ?
C1 H7 . 17_5*7 0.97(3) ?
C2 C2 . 4_50* 0.99(2) ?
C2 C2 . 17_5*7 0.70(3) ?
C2 C2 . 20_57* 0.70(3) ?
C2 C5 . . 1.52(2) ?
C2 C5 . 4_50* 1.431(18) ?
C2 C5 . 17_5*7 1.428(18) ?
C2 C5 . 20_57* 1.52(2) ?
C3 C4 . 20_57* 0.72(4) ?
C3 H1 . 4_50* 0.88(3) ?
C3 H11 . 22_505 0.81(4) ?
C4 C4 . 5_5** 1.21(4) ?
C4 C4 . 9_**5 1.21(4) ?
C4 H6 . 17_5*7 0.80(5) ?
C4 H6 . 22_505 0.88(5) ?
C4 H11 . 5_5** 0.47(5) ?
C5 C5 . 4_50* 0.38(4) ?
C5 C5 . 17_5*7 0.27(4) ?
C5 C5 . 20_57* 0.27(4) ?
C5 H13 . 4_50* 0.88(3) ?
C5 H13 . 17_5*7 1.01(3) ?
C5 H13 . 20_57* 1.02(4) ?
H2 H15 . 20_57* 0.69(3) ?
H3 H4 . 17_5*7 0.35(3) ?
H3 H15 . 4_50* 0.78(3) ?
H6 H9 . 20_57* 0.46(5) ?
H6 H11 . 22_505 0.53(4) ?
H7 H9 . 15_*75 0.81(3) ?
H9 H9 . 13_*** 0.88(4) ?
H9 H11 . 5_5** 0.81(5) ?
H12 H14 . 20_57* 0.39(2) ?
H13 H13 . 3_*5* 0.87(5) ?
H13 H13 . 17_5*7 0.94(5) ?
H13 H13 . 19_*77 0.66(3) ?
H13 H13 . 20_57* 0.94(5) ?
H13 H14 . 4_50* 0.91(5) ?

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





Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 107.7(2) ?
O1 P1 O2 29_555 . 2_665 111.4(2) ?
O1 P1 O2 29_555 . 44_565 106.50(17) ?
O1 P1 O2 24_666 . 2_665 106.50(17) ?
O1 P1 O2 24_666 . 44_565 111.4(2) ?
O2 P1 O2 2_665 . 44_565 113.3(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 107.7(2) ?
O1 Si2 O2 29_555 . 2_665 111.4(2) ?
O1 Si2 O2 29_555 . 44_565 106.50(17) ?
O1 Si2 O2 24_666 . 2_665 106.50(17) ?
O1 Si2 O2 24_666 . 44_565 111.4(2) ?
O2 Si2 O2 2_665 . 44_565 113.3(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C1 N1 C2 . . . 111.3(14) ?
N1 C1 C3 . . . 109.2(16) ?
N1 C1 C4 . . . 119.3(17) ?
C3 C1 C4 . . . 111.5(16) ?
N1 C2 C5 . . . 111.2(15) ?


####################################################################### 
# 
# 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_DNL_6_MIBA
_database_code_depnum_ccdc_archive 'CCDC 1847058'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'	C5.58 H15.42 Al3.85 N1.12 O18.74 P2.95 Si1.20'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            
'	C5.58 H15.42 Al3.85 N1.12 O18.74 P2.95 Si1.20'
_chemical_formula_weight         626.97
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.15450(10)
_cell_length_b                   15.15450(10)
_cell_length_c                   15.15450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3480.37(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.046
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0245
_pd_proc_ls_prof_wR_factor       0.0370
_pd_proc_ls_prof_wR_expected     0.0150
_refine_ls_goodness_of_fit_all   2.468
_refine_ls_R_I_factor            0.0206

_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         ?
_refine_ls_number_parameters     57
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1035(2) 0.3965(2) Uiso 0.0084(3) 24 0.9625 d . . .
Si1 Si 0.25 0.1035(2) 0.3965(2) Uiso 0.0084(3) 24 0.0375 d . . .
P1 P 0.75 0.8969(2) 0.6031(2) Uiso 0.0100(4) 24 0.7375 d . . .
Si2 Si 0.75 0.8969(2) 0.6031(2) Uiso 0.0100(4) 24 0.2625 d . . .
O1 O 0.3390(3) 0.12917(15) 0.3309(3) Uiso 0.0167(5) 48 1 d . . .
O2 O 0.28075(13) 0.11721(13) 0.5058(3) Uiso 0.0167(5) 48 1 d . . .
Ow1 O 0.9430(8) -0.8541(6) -0.2151(7) Uiso 0.252(9) 48 0.3420(14) d . . .
N1 N -0.9532(8) 0.0038(10) 1.6283(4) Uiso 0.0252(9) 48 0.1396 d . . .
C1 C -0.9978(15) -0.0420(15) 1.7803(5) Uiso 0.0252(9) 48 0.1396 d . . .
C2 C -1.0245(9) 0.0029(18) 1.6935(6) Uiso 0.0252(9) 48 0.1396 d . . .
C3 C -0.9169(14) 0.0044(15) 1.8188(4) Uiso 0.0252(9) 48 0.1396 d . . .
C4 C -1.0724(18) -0.043(3) 1.8481(8) Uiso 0.0252(9) 48 0.1396 d . . .
C5 C -0.9872(11) 0.0368(12) 1.5440(5) Uiso 0.0252(9) 48 0.1396 d . . .
H1 H -0.9267(16) -0.0660(11) 1.6190(6) Uiso 0.0252(9) 48 0.1125 d . . .
H2 H -0.979(2) -0.1132(13) 1.7651(6) Uiso 0.0252(9) 48 0.1396 d . . .
H3 H -1.0451(16) 0.074(2) 1.7080(9) Uiso 0.0252(9) 48 0.1396 d . . .
H4 H -1.0828(11) -0.034(3) 1.6632(8) Uiso 0.0252(9) 48 0.1396 d . . .
H5 H -0.8624(17) -0.046(2) 1.8307(8) Uiso 0.0252(9) 48 0.1396 d . . .
H6 H -0.9354(19) 0.0373(16) 1.8839(4) Uiso 0.0252(9) 48 0.1396 d . . .
H7 H -0.8926(16) 0.0566(16) 1.7704(5) Uiso 0.0252(9) 48 0.1396 d . . .
H8 H -1.067(3) -0.105(3) 1.8899(8) Uiso 0.0252(9) 48 0.1396 d . . .
H9 H -1.1387(16) -0.042(4) 1.8125(11) Uiso 0.0252(9) 48 0.1396 d . . .
H10 H -1.0667(18) 0.017(3) 1.8925(8) Uiso 0.0252(9) 48 0.1396 d . . .
H11 H -1.0616(10) 0.026(2) 1.5411(8) Uiso 0.0252(9) 48 0.1396 d . . .
H12 H -0.9542(12) -0.0002(12) 1.4874(4) Uiso 0.0252(9) 48 0.1396 d . . .
H13 H -0.972(2) 0.1103(11) 1.5380(7) Uiso 0.0252(9) 48 0.1396 d . . .
H14 H -0.8978(12) 0.0486(15) 1.6523(5) Uiso 0.0252(9) 48 0.1396 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.559(5) ?
P1 O1 . 24_666 1.559(5) ?
P1 O2 . 2_665 1.561(5) ?
P1 O2 . 44_565 1.561(5) ?
Si2 O1 . 29_555 1.559(5) ?
Si2 O1 . 24_666 1.559(5) ?
Si2 O2 . 2_665 1.561(5) ?
Si2 O2 . 44_565 1.561(5) ?
Ow1 C3 . 16_653 1.34(2) ?
Ow1 C4 . 15_633 1.48(2) ?
Ow1 H2 . 2_543 0.80(3) ?
Ow1 H7 . 16_653 0.62(2) ?
Ow1 H9 . 15_633 0.49(3) ?
N1 N1 . 2_355 1.423(17) ?
N1 N1 . 15_445 1.006(19) ?
N1 N1 . 16_465 1.006(19) ?
N1 C2 . . 1.464(15) ?
N1 C2 . 2_355 1.049(12) ?
N1 C2 . 15_445 1.232(19) ?
N1 C2 . 16_465 1.31(2) ?
N1 C5 . . 1.465(14) ?
N1 C5 . 15_445 1.311(11) ?
N1 H4 . 2_355 0.89(3) ?
C1 C1 . 2_355 1.27(3) ?
C1 C1 . 15_445 0.90(3) ?
C1 C1 . 16_465 0.90(3) ?
C1 C2 . . 1.54(2) ?
C1 C2 . 2_355 1.482(19) ?
C1 C2 . 16_465 1.344(13) ?
C1 C3 . . 1.53(3) ?
C1 C3 . 2_355 1.53(3) ?
C1 C3 . 15_445 0.85(2) ?
C1 C4 . . 1.53(3) ?
C1 C4 . 16_465 1.28(3) ?
C2 C2 . 2_355 0.75(2) ?
C2 C2 . 15_445 0.53(3) ?
C2 C2 . 16_465 0.53(3) ?
C3 C4 . 2_355 0.75(4) ?
C3 C4 . 16_465 1.39(4) ?
C3 H2 . 16_465 0.966(19) ?
C3 H9 . 2_355 1.02(4) ?
C4 H6 . 2_355 0.562(17) ?
C4 H8 . 5_267 0.98(5) ?
C5 C5 . 2_355 1.18(3) ?
C5 C5 . 3_358 1.389(12) ?
C5 C5 . 13_468 1.429(13) ?
C5 C5 . 15_445 0.84(2) ?
C5 C5 . 16_465 0.84(2) ?
C5 H11 . 15_445 0.43(3) ?
C5 H12 . 4_558 0.89(2) ?
C5 H12 . 13_468 0.533(14) ?
C5 H12 . 16_465 0.889(11) ?
H1 H4 . 16_465 0.93(4) ?
H1 H14 . 15_445 0.83(2) ?
H2 H7 . 15_445 0.55(4) ?
H2 H9 . 16_465 0.88(3) ?
H3 H4 . 15_445 0.71(2) ?
H4 H14 . 2_355 0.40(3) ?
H5 H9 . 23_658 0.89(3) ?
H6 H8 . 7_647 0.84(4) ?
H6 H10 . 2_355 0.83(5) ?
H6 H10 . 15_445 0.86(5) ?
H7 H9 . 2_355 0.83(3) ?
H8 H8 . 5_267 0.87(6) ?
H8 H8 . 9_438 0.87(6) ?
H11 H12 . 2_355 0.93(2) ?
H11 H12 . 3_358 0.63(3) ?
H11 H13 . 16_465 0.74(2) ?
H12 H12 . 4_558 0.382(9) ?

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
Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 109.5(3) ?
O1 P1 O2 29_555 . 2_665 113.4(2) ?
O1 P1 O2 29_555 . 44_565 105.2(2) ?
O1 P1 O2 24_666 . 2_665 105.2(2) ?
O1 P1 O2 24_666 . 44_565 113.4(2) ?
O2 P1 O2 2_665 . 44_565 110.4(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 109.5(3) ?
O1 Si2 O2 29_555 . 2_665 113.4(2) ?
O1 Si2 O2 29_555 . 44_565 105.2(2) ?
O1 Si2 O2 24_666 . 2_665 105.2(2) ?
O1 Si2 O2 24_666 . 44_565 113.4(2) ?
O2 Si2 O2 2_665 . 44_565 110.4(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C3 Ow1 C4 16_653 . 15_633 30.3(18) ?
C3 Ow1 H2 16_653 . 2_543 45.3(11) ?
C3 Ow1 H7 16_653 . 16_653 58(2) ?
C3 Ow1 H9 16_653 . 15_633 40(4) ?
C4 Ow1 H2 15_633 . 2_543 71.2(18) ?
C4 Ow1 H7 15_633 . 16_653 61.6(15) ?
C4 Ow1 H9 15_633 . 15_633 38(4) ?
H2 Ow1 H7 2_543 . 16_653 44(3) ?
H2 Ow1 H9 2_543 . 15_633 82(5) ?
H7 Ow1 H9 16_653 . 15_633 95(3) ?
N1 N1 N1 2_355 . 15_445 45.0(11) ?
N1 N1 N1 2_355 . 16_465 45.0(11) ?
N1 N1 C2 2_355 . . 42.6(6) ?
N1 N1 C2 2_355 . 2_355 70.8(10) ?
N1 N1 C2 2_355 . 15_445 58.8(12) ?
N1 N1 C2 2_355 . 16_465 53.3(11) ?
N1 N1 C5 2_355 . . 71.2(9) ?
N1 N1 C5 2_355 . 15_445 82.5(10) ?
N1 N1 H4 2_355 . 2_355 130.9(18) ?
N1 N1 N1 15_445 . 16_465 90.0(15) ?
N1 N1 C2 15_445 . . 61.0(12) ?
N1 N1 C2 15_445 . 2_355 73.6(15) ?
N1 N1 C2 15_445 . 15_445 81.0(13) ?
N1 N1 C2 15_445 . 16_465 51.7(9) ?
N1 N1 C5 15_445 . . 91.9(11) ?
N1 N1 C5 15_445 . 15_445 77.2(11) ?
N1 N1 H4 15_445 . 2_355 142(2) ?
N1 N1 C2 16_465 . . 56.2(11) ?
N1 N1 C2 16_465 . 2_355 79.5(14) ?
N1 N1 C2 16_465 . 15_445 54.8(11) ?
N1 N1 C2 16_465 . 16_465 77.0(12) ?
N1 N1 C5 16_465 . . 60.7(9) ?
N1 N1 C5 16_465 . 15_445 92.1(11) ?
N1 N1 H4 16_465 . 2_355 98(3) ?
C2 N1 C2 . . 2_355 29.1(9) ?
C2 N1 C2 . . 15_445 20.4(13) ?
C2 N1 C2 . . 16_465 21.1(13) ?
C2 N1 C5 . . . 109.4(11) ?
C2 N1 C5 . . 15_445 124.8(13) ?
C2 N1 H4 . . 2_355 93.2(13) ?
C2 N1 C2 2_355 . 15_445 25.2(15) ?
C2 N1 C2 2_355 . 16_465 22.5(13) ?
C2 N1 C5 2_355 . . 137.8(15) ?
C2 N1 C5 2_355 . 15_445 149.5(18) ?
C2 N1 H4 2_355 . 2_355 71.7(16) ?
C2 N1 C2 15_445 . 16_465 34.0(9) ?
C2 N1 C5 15_445 . . 115.0(14) ?
C2 N1 C5 15_445 . 15_445 140.2(17) ?
C2 N1 H4 15_445 . 2_355 73.9(16) ?
C2 N1 C5 16_465 . . 124.4(15) ?
C2 N1 C5 16_465 . 15_445 127.1(15) ?
C2 N1 H4 16_465 . 2_355 94.2(15) ?
C5 N1 C5 . . 15_445 34.4(10) ?
C5 N1 H4 . . 2_355 124(3) ?
C5 N1 H4 15_445 . 2_355 138.7(18) ?
C1 C1 C1 2_355 . 15_445 45(2) ?
C1 C1 C1 2_355 . 16_465 45(2) ?
C1 C1 C2 2_355 . . 62.8(13) ?
C1 C1 C2 2_355 . 2_355 67.2(14) ?
C1 C1 C2 2_355 . 16_465 78.5(12) ?
C1 C1 C3 2_355 . . 65.3(16) ?
C1 C1 C3 2_355 . 2_355 65.4(16) ?
C1 C1 C3 2_355 . 15_445 136.9(17) ?
C1 C1 C4 2_355 . . 88(2) ?
C1 C1 C4 2_355 . 16_465 112.5(18) ?
C1 C1 C1 15_445 . 16_465 90(3) ?
C1 C1 C2 15_445 . . 60.5(12) ?
C1 C1 C2 15_445 . 2_355 84.4(16) ?
C1 C1 C2 15_445 . 16_465 79.9(15) ?
C1 C1 C3 15_445 . . 107(2) ?
C1 C1 C3 15_445 . 2_355 28.6(13) ?
C1 C1 C3 15_445 . 15_445 121(3) ?
C1 C1 C4 15_445 . . 57(2) ?
C1 C1 C4 15_445 . 16_465 126.7(18) ?
C1 C1 C2 16_465 . . 81.2(16) ?
C1 C1 C2 16_465 . 2_355 63.3(13) ?
C1 C1 C2 16_465 . 16_465 83.8(15) ?
C1 C1 C3 16_465 . . 28.6(13) ?
C1 C1 C3 16_465 . 2_355 107(2) ?
C1 C1 C3 16_465 . 15_445 121(3) ?
C1 C1 C4 16_465 . . 120(2) ?
C1 C1 C4 16_465 . 16_465 87(2) ?
C2 C1 C2 . . 2_355 28.6(8) ?
C2 C1 C2 . . 16_465 19.8(12) ?
C2 C1 C3 . . . 109.5(16) ?
C2 C1 C3 . . 2_355 86.5(13) ?
C2 C1 C3 . . 15_445 157(3) ?
C2 C1 C4 . . . 112.7(18) ?
C2 C1 C4 . . 16_465 166(3) ?
C2 C1 C2 2_355 . 16_465 20.8(12) ?
C2 C1 C3 2_355 . . 88.4(14) ?
C2 C1 C3 2_355 . 2_355 112.5(16) ?
C2 C1 C3 2_355 . 15_445 153(3) ?
C2 C1 C4 2_355 . . 140(2) ?
C2 C1 C4 2_355 . 16_465 138(3) ?
C2 C1 C3 16_465 . . 109.2(17) ?
C2 C1 C3 16_465 . 2_355 104.6(17) ?
C2 C1 C3 16_465 . 15_445 145(2) ?
C2 C1 C4 16_465 . . 128(2) ?
C2 C1 C4 16_465 . 16_465 152(3) ?
C3 C1 C3 . . 2_355 111.2(15) ?
C3 C1 C3 . . 15_445 92(2) ?
C3 C1 C4 . . . 110.0(14) ?
C3 C1 C4 . . 16_465 58.3(19) ?
C3 C1 C3 2_355 . 15_445 93(2) ?
C3 C1 C4 2_355 . . 28.5(16) ?
C3 C1 C4 2_355 . 16_465 103.6(18) ?
C3 C1 C4 15_445 . . 64(2) ?
C3 C1 C4 15_445 . 16_465 34(2) ?
C4 C1 C4 . . 16_465 79(2) ?
N1 C2 N1 . . 2_355 66.6(9) ?
N1 C2 N1 . . 15_445 42.0(9) ?
N1 C2 N1 . . 16_465 42.8(9) ?
N1 C2 C1 . . . 112.8(14) ?
N1 C2 C1 . . 2_355 115.3(14) ?
N1 C2 C1 . . 15_445 143.8(14) ?
N1 C2 C2 . . 2_355 43.0(10) ?
N1 C2 C2 . . 15_445 54.2(19) ?
N1 C2 C2 . . 16_465 63(2) ?
N1 C2 N1 2_355 . 15_445 48.8(11) ?
N1 C2 N1 2_355 . 16_465 51.6(11) ?
N1 C2 C1 2_355 . . 148(3) ?
N1 C2 C1 2_355 . 2_355 161(3) ?
N1 C2 C1 2_355 . 15_445 148.5(18) ?
N1 C2 C2 2_355 . 2_355 108.0(16) ?
N1 C2 C2 2_355 . 15_445 108(2) ?
N1 C2 C2 2_355 . 16_465 97(2) ?
N1 C2 N1 15_445 . 16_465 67.9(9) ?
N1 C2 C1 15_445 . . 107.7(18) ?
N1 C2 C1 15_445 . 2_355 145.3(16) ?
N1 C2 C1 15_445 . 15_445 140(2) ?
N1 C2 C2 15_445 . 2_355 67.0(19) ?
N1 C2 C2 15_445 . 15_445 96(2) ?
N1 C2 C2 15_445 . 16_465 49.3(16) ?
N1 C2 C1 16_465 . . 149.3(16) ?
N1 C2 C1 16_465 . 2_355 116(2) ?
N1 C2 C1 16_465 . 15_445 150(2) ?
N1 C2 C2 16_465 . 2_355 79.1(19) ?
N1 C2 C2 16_465 . 15_445 57.7(19) ?
N1 C2 C2 16_465 . 16_465 105(2) ?
C1 C2 C1 . . 2_355 49.9(12) ?
C1 C2 C1 . . 15_445 35.7(13) ?
C1 C2 C2 . . 2_355 71.7(18) ?
C1 C2 C2 . . 15_445 94(2) ?
C1 C2 C2 . . 16_465 59.3(17) ?
C1 C2 C1 2_355 . 15_445 36.8(13) ?
C1 C2 C2 2_355 . 2_355 79.7(18) ?
C1 C2 C2 2_355 . 15_445 64.7(18) ?
C1 C2 C2 2_355 . 16_465 100(2) ?
C1 C2 C2 15_445 . 2_355 100.9(16) ?
C1 C2 C2 15_445 . 15_445 101(2) ?
C1 C2 C2 15_445 . 16_465 94(2) ?
C2 C2 C2 2_355 . 15_445 45(3) ?
C2 C2 C2 2_355 . 16_465 45(3) ?
C2 C2 C2 15_445 . 16_465 90(4) ?
Ow1 C3 C1 15_567 . . 134.0(8) ?
Ow1 C3 C1 15_567 . 2_355 103.4(14) ?
Ow1 C3 C1 15_567 . 16_465 106.2(18) ?
Ow1 C3 C4 15_567 . 2_355 85(3) ?
Ow1 C3 C4 15_567 . 16_465 159(2) ?
Ow1 C3 H2 15_567 . 16_465 35.8(16) ?
Ow1 C3 H9 15_567 . 2_355 18.0(13) ?
C1 C3 C1 . . 2_355 49.3(13) ?
C1 C3 C1 . . 16_465 30.3(18) ?
C1 C3 C4 . . 2_355 114(3) ?
C1 C3 C4 . . 16_465 52.0(17) ?
C1 C3 H2 . . 16_465 100.2(15) ?
C1 C3 H9 . . 2_355 151.9(12) ?
C1 C3 C1 2_355 . 16_465 30.3(18) ?
C1 C3 C4 2_355 . 2_355 76(3) ?
C1 C3 C4 2_355 . 16_465 94(2) ?
C1 C3 H2 2_355 . 16_465 88.9(17) ?
C1 C3 H9 2_355 . 2_355 117(3) ?
C1 C3 C4 16_465 . 2_355 106(3) ?
C1 C3 C4 16_465 . 16_465 82(3) ?
C1 C3 H2 16_465 . 16_465 77.2(16) ?
C1 C3 H9 16_465 . 2_355 124(2) ?
C4 C3 C4 2_355 . 16_465 112(3) ?
C4 C3 H2 2_355 . 16_465 113(4) ?
C4 C3 H9 2_355 . 2_355 78(4) ?
C4 C3 H2 16_465 . 16_465 134(3) ?
C4 C3 H9 16_465 . 2_355 149(4) ?
H2 C3 H9 16_465 . 2_355 52.2(19) ?
Ow1 C4 C1 16_347 . . 97.1(10) ?
Ow1 C4 C1 16_347 . 15_445 79.7(13) ?
Ow1 C4 C3 16_347 . 2_355 64(2) ?
Ow1 C4 C3 16_347 . 15_445 111.1(18) ?
Ow1 C4 H6 16_347 . 2_355 143(5) ?
Ow1 C4 H8 16_347 . 5_267 89(3) ?
C1 C4 C1 . . 15_445 36.1(14) ?
C1 C4 C3 . . 2_355 76(2) ?
C1 C4 C3 . . 15_445 33.6(11) ?
C1 C4 H6 . . 2_355 119(5) ?
C1 C4 H8 . . 5_267 157(5) ?
C1 C4 C3 15_445 . 2_355 40(2) ?
C1 C4 C3 15_445 . 15_445 69.7(16) ?
C1 C4 H6 15_445 . 2_355 129(6) ?
C1 C4 H8 15_445 . 5_267 165(4) ?
C3 C4 C3 2_355 . 15_445 109(3) ?
C3 C4 H6 2_355 . 2_355 120(7) ?
C3 C4 H8 2_355 . 5_267 126(4) ?
C3 C4 H6 15_445 . 2_355 102(4) ?
C3 C4 H8 15_445 . 5_267 124(4) ?
H6 C4 H8 2_355 . 5_267 59(4) ?
N1 C5 N1 . . 16_465 42.0(8) ?
N1 C5 C5 . . 2_355 78.1(11) ?
N1 C5 C5 . . 3_358 159.3(17) ?
N1 C5 C5 . . 13_468 129.6(15) ?
N1 C5 C5 . . 15_445 62.6(11) ?
N1 C5 C5 . . 16_465 99.7(14) ?
N1 C5 H11 . . 15_445 103(3) ?
N1 C5 H12 . . 4_558 93.2(15) ?
N1 C5 H12 . . 13_468 175(3) ?
N1 C5 H12 . . 16_465 166(2) ?
N1 C5 C5 16_465 . 2_355 92.6(11) ?
N1 C5 C5 16_465 . 3_358 151.9(17) ?
N1 C5 C5 16_465 . 13_468 170.9(17) ?
N1 C5 C5 16_465 . 15_445 100.8(12) ?
N1 C5 C5 16_465 . 16_465 83.0(12) ?
N1 C5 H11 16_465 . 15_445 95(2) ?
N1 C5 H12 16_465 . 4_558 134.8(17) ?
N1 C5 H12 16_465 . 13_468 140(3) ?
N1 C5 H12 16_465 . 16_465 152(2) ?
C5 C5 C5 2_355 . 3_358 84.7(12) ?
C5 C5 C5 2_355 . 13_468 81.0(11) ?
C5 C5 C5 2_355 . 15_445 45.0(17) ?
C5 C5 C5 2_355 . 16_465 45.0(17) ?
C5 C5 H11 2_355 . 15_445 169(4) ?
C5 C5 H12 2_355 . 4_558 66.0(18) ?
C5 C5 H12 2_355 . 13_468 97(3) ?
C5 C5 H12 2_355 . 16_465 94.3(17) ?
C5 C5 C5 3_358 . 13_468 34.4(10) ?
C5 C5 C5 3_358 . 15_445 97.0(14) ?
C5 C5 C5 3_358 . 16_465 75.4(12) ?
C5 C5 H11 3_358 . 15_445 92(2) ?
C5 C5 H12 3_358 . 4_558 69.0(11) ?
C5 C5 H12 3_358 . 13_468 16(2) ?
C5 C5 H12 3_358 . 16_465 9.5(14) ?
C5 C5 C5 13_468 . 15_445 70.1(12) ?
C5 C5 C5 13_468 . 16_465 96.8(14) ?
C5 C5 H11 13_468 . 15_445 90(2) ?
C5 C5 H12 13_468 . 4_558 36.4(10) ?
C5 C5 H12 13_468 . 13_468 48(2) ?
C5 C5 H12 13_468 . 16_465 36.3(14) ?
C5 C5 C5 15_445 . 16_465 90(2) ?
C5 C5 H11 15_445 . 15_445 126(5) ?
C5 C5 H12 15_445 . 4_558 35.9(13) ?
C5 C5 H12 15_445 . 13_468 113(3) ?
C5 C5 H12 15_445 . 16_465 103.4(18) ?
C5 C5 H11 16_465 . 15_445 143(5) ?
C5 C5 H12 16_465 . 4_558 104(2) ?
C5 C5 H12 16_465 . 13_468 77(3) ?
C5 C5 H12 16_465 . 16_465 82.7(18) ?
H11 C5 H12 15_445 . 4_558 103(4) ?
H11 C5 H12 15_445 . 13_468 82(4) ?
H11 C5 H12 15_445 . 16_465 82(3) ?
H12 C5 H12 4_558 . 13_468 84(2) ?
H12 C5 H12 4_558 . 16_465 72.5(15) ?
H12 C5 H12 13_468 . 16_465 11(2) ?
H4 H1 H14 16_465 . 15_445 25.6(19) ?
Ow1 H2 C3 2_547 . 15_445 98.9(18) ?
Ow1 H2 H7 2_547 . 15_445 51(3) ?
Ow1 H2 H9 2_547 . 16_465 34(3) ?
C3 H2 H7 15_445 . 15_445 93(3) ?
C3 H2 H9 15_445 . 16_465 67(2) ?
H7 H2 H9 15_445 . 16_465 66(4) ?
N1 H4 H1 2_355 . 15_445 74.5(18) ?
N1 H4 H3 2_355 . 16_465 125(4) ?
N1 H4 H14 2_355 . 2_355 119(3) ?
H1 H4 H3 15_445 . 16_465 119(5) ?
H1 H4 H14 15_445 . 2_355 64(5) ?
H3 H4 H14 16_465 . 2_355 113(7) ?
C4 H6 H8 2_355 . 7_647 86(5) ?
C4 H6 H10 2_355 . 2_355 107(5) ?
C4 H6 H10 2_355 . 15_445 104(5) ?
H8 H6 H10 7_647 . 2_355 118(5) ?
H8 H6 H10 7_647 . 15_445 112(4) ?
H10 H6 H10 2_355 . 15_445 121(4) ?
Ow1 H7 H2 15_567 . 16_465 85(4) ?
Ow1 H7 H9 15_567 . 2_355 36(3) ?
H2 H7 H9 16_465 . 2_355 76(5) ?
C4 H8 H6 9_438 . 10_436 35(2) ?
C4 H8 H8 9_438 . 5_267 135(5) ?
C4 H8 H8 9_438 . 9_438 75(4) ?
H6 H8 H8 10_436 . 5_267 117(4) ?
H6 H8 H8 10_436 . 9_438 74(4) ?
H8 H8 H8 5_267 . 9_438 60(4) ?
Ow1 H9 C3 16_347 . 2_355 122(4) ?
Ow1 H9 H2 16_347 . 15_445 64(3) ?
Ow1 H9 H5 16_347 . 21_256 125(7) ?
Ow1 H9 H7 16_347 . 2_355 49(3) ?
C3 H9 H2 2_355 . 15_445 61(3) ?
C3 H9 H5 2_355 . 21_256 113(4) ?
C3 H9 H7 2_355 . 2_355 75(3) ?
H2 H9 H5 15_445 . 21_256 162(8) ?
H2 H9 H7 15_445 . 2_355 38(3) ?
H5 H9 H7 21_256 . 2_355 160(8) ?
H6 H10 H6 2_355 . 16_465 142(4) ?
C5 H11 H12 16_465 . 2_355 71(3) ?
C5 H11 H12 16_465 . 3_358 56(3) ?
C5 H11 H13 16_465 . 16_465 154(7) ?
H12 H11 H12 2_355 . 3_358 17.6(16) ?
H12 H11 H13 2_355 . 16_465 103(2) ?
H12 H11 H13 3_358 . 16_465 111(3) ?
C5 H12 C5 4_558 . 13_468 67(2) ?
C5 H12 C5 4_558 . 15_445 107(2) ?
C5 H12 H11 4_558 . 2_355 111(3) ?
C5 H12 H11 4_558 . 3_358 104(2) ?
C5 H12 H12 4_558 . 4_558 123(4) ?
C5 H12 C5 13_468 . 15_445 154(4) ?
C5 H12 H11 13_468 . 2_355 177(4) ?
C5 H12 H11 13_468 . 3_358 42(3) ?
C5 H12 H12 13_468 . 4_558 153(6) ?
C5 H12 H11 15_445 . 2_355 27.0(16) ?
C5 H12 H11 15_445 . 3_358 148(3) ?
C5 H12 H12 15_445 . 4_558 16(3) ?
H11 H12 H11 2_355 . 3_358 139(3) ?
H11 H12 H12 2_355 . 4_558 30(4) ?
H11 H12 H12 3_358 . 4_558 132(5) ?
H1 H14 H4 16_465 . 2_355 91(5) ?


####################################################################### 
# 
# 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_DNL_6_MPA
_database_code_depnum_ccdc_archive 'CCDC 1847060'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'	C5.33 H15.24 Al3.77 N1.33 O18.26 P2.53 Si1.70'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            
'	C5.33 H15.24 Al3.77 N1.33 O18.26 P2.53 Si1.70'
_chemical_formula_weight         618.04
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_Int_Tables_number      211

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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.16710(10)
_cell_length_b                   15.16710(10)
_cell_length_c                   15.16710(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3489.05(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.957
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0173
_pd_proc_ls_prof_wR_factor       0.0262
_pd_proc_ls_prof_wR_expected     0.0156
_refine_ls_goodness_of_fit_all   1.686
_refine_ls_R_I_factor            0.0208


_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         ?
_refine_ls_number_parameters     52
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Ow1 O 0.5503(9) -0.7063(7) -0.3578(7) Uiso 0.0787(18) 48 0.2820(8) d . . .
Al1 Al 0.25 0.1044(2) 0.3956(2) Uiso 0.00786(18) 24 0.9417 d . . .
Si1 Si 0.25 0.1044(2) 0.3956(2) Uiso 0.00786(18) 24 0.0583 d . . .
P1 P 0.75 0.8971(2) 0.6029(2) Uiso 0.0094(2) 24 0.6333 d . . .
Si2 Si 0.75 0.8971(2) 0.6029(2) Uiso 0.0094(2) 24 0.3667 d . . .
O1 O 0.3396(3) 0.12913(19) 0.3306(3) Uiso 0.0157(4) 48 1 d . . .
O2 O 0.27933(19) 0.11610(18) 0.5050(4) Uiso 0.0157(4) 48 1 d . . .
N1 N 0.4895(15) 0.4518(10) 0.1375(6) Uiso 0.034(5) 48 0.1667 d . . .
C1 C 0.494(3) 0.5260(12) 0.1984(10) Uiso 0.034(5) 48 0.1667 d . . .
C2 C 0.455(3) 0.501(2) 0.2874(7) Uiso 0.034(5) 48 0.1667 d . . .
C3 C 0.457(5) 0.577(3) 0.3519(13) Uiso 0.034(5) 48 0.1667 d . . .
C4 C 0.5249(18) 0.4758(17) 0.0515(8) Uiso 0.034(5) 48 0.1667 d . . .
H1 H 0.4178(17) 0.431(2) 0.1296(10) Uiso 0.051(6) 48 0.1667 d . . .
H2 H 0.529(2) 0.3943(17) 0.1649(8) Uiso 0.051(6) 48 0.1542 d . . .
H3 H 0.456(4) 0.5841(15) 0.1699(13) Uiso 0.051(6) 48 0.1667 d . . .
H4 H 0.566(3) 0.546(3) 0.2082(15) Uiso 0.051(6) 48 0.1667 d . . .
H5 H 0.493(2) 0.443(2) 0.3161(6) Uiso 0.051(6) 48 0.1667 d . . .
H6 H 0.383(2) 0.480(4) 0.2781(10) Uiso 0.051(6) 48 0.1667 d . . .
H7 H 0.488(4) 0.555(3) 0.4166(12) Uiso 0.051(6) 48 0.1667 d . . .
H8 H 0.387(5) 0.602(4) 0.3645(14) Uiso 0.051(6) 48 0.1667 d . . .
H9 H 0.499(6) 0.633(2) 0.323(2) Uiso 0.051(6) 48 0.1667 d . . .
H10 H 0.550(3) 0.547(2) 0.0537(15) Uiso 0.051(6) 48 0.1667 d . . .
H11 H 0.471(2) 0.4702(19) -0.0004(6) Uiso 0.051(6) 48 0.1667 d . . .
H12 H 0.5814(19) 0.429(3) 0.0339(9) Uiso 0.051(6) 48 0.1667 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
Ow1 C3 . 18_644 1.33(4) ?
Ow1 H6 . 10_645 0.64(5) ?
Ow1 H9 . 18_644 0.88(8) ?
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.553(5) ?
P1 O1 . 24_666 1.553(5) ?
P1 O2 . 2_665 1.563(7) ?
P1 O2 . 44_565 1.563(7) ?
Si2 O1 . 29_555 1.553(5) ?
Si2 O1 . 24_666 1.553(5) ?
Si2 O2 . 2_665 1.563(7) ?
Si2 O2 . 44_565 1.563(7) ?
N1 N1 . 2_665 1.50(2) ?
N1 N1 . 15_565 1.06(3) ?
N1 N1 . 16_655 1.06(3) ?
N1 C1 . . 1.46(2) ?
N1 C1 . 2_665 1.01(2) ?
N1 C1 . 15_565 1.35(3) ?
N1 C1 . 16_655 1.15(3) ?
N1 C4 . . 1.46(2) ?
N1 C4 . 15_565 1.367(17) ?
C1 C1 . 2_665 0.81(3) ?
C1 C1 . 15_565 0.57(5) ?
C1 C1 . 16_655 0.57(5) ?
C1 C2 . . 1.52(3) ?
C1 C2 . 15_565 1.38(2) ?
C1 H4 . 16_655 0.87(6) ?
C2 C2 . 2_665 1.37(6) ?
C2 C2 . 15_565 0.97(5) ?
C2 C2 . 16_655 0.97(5) ?
C2 C3 . . 1.51(4) ?
C2 C3 . 16_655 1.28(5) ?
C2 H5 . 15_565 0.48(3) ?
C3 H5 . 2_665 0.98(7) ?
C4 C4 . 2_665 1.05(4) ?
C4 C4 . 14_665 1.562(17) ?
C4 C4 . 15_565 0.74(4) ?
C4 C4 . 16_655 0.74(4) ?
C4 H10 . 15_565 0.52(5) ?
C4 H11 . 3_655 0.782(16) ?
C4 H11 . 16_655 0.794(16) ?
H1 H2 . 15_565 0.88(3) ?
H1 H3 . 16_655 0.72(4) ?
H2 H3 . 2_665 0.41(5) ?
H2 H4 . 15_565 0.93(4) ?
H3 H4 . 16_655 0.64(3) ?
H6 H9 . 16_655 0.78(5) ?
H7 H7 . 19_666 0.71(6) ?
H8 H8 . 6_566 0.63(7) ?
H8 H8 . 12_665 0.63(7) ?
H9 H9 . 19_666 0.94(4) ?
H10 H11 . 2_665 0.92(3) ?
H10 H11 . 14_665 0.91(3) ?
H10 H12 . 16_655 0.68(5) ?
H11 H11 . 3_655 0.88(4) ?
H11 H11 . 4_565 0.90(4) ?
H11 H11 . 13_555 0.02(3) ?
H11 H11 . 15_565 0.89(4) ?
H11 H11 . 16_655 0.89(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




C3 Ow1 H6 18_644 . 10_645 75(3) ?
C3 Ow1 H9 18_644 . 18_644 58(4) ?
H6 Ow1 H9 10_645 . 18_644 59(4) ?
Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 109.4(3) ?
O1 P1 O2 29_555 . 2_665 113.3(2) ?
O1 P1 O2 29_555 . 44_565 106.1(2) ?
O1 P1 O2 24_666 . 2_665 106.1(2) ?
O1 P1 O2 24_666 . 44_565 113.3(2) ?
O2 P1 O2 2_665 . 44_565 108.9(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 109.4(3) ?
O1 Si2 O2 29_555 . 2_665 113.3(2) ?
O1 Si2 O2 29_555 . 44_565 106.1(2) ?
O1 Si2 O2 24_666 . 2_665 106.1(2) ?
O1 Si2 O2 24_666 . 44_565 113.3(2) ?
O2 Si2 O2 2_665 . 44_565 108.9(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
N1 N1 N1 2_665 . 15_565 45.0(14) ?
N1 N1 N1 2_665 . 16_655 45.0(15) ?
N1 N1 C1 2_665 . . 40.1(10) ?
N1 N1 C1 2_665 . 2_665 67.9(14) ?
N1 N1 C1 2_665 . 15_565 47.2(17) ?
N1 N1 C1 2_665 . 16_655 60(2) ?
N1 N1 C4 2_665 . . 71.2(13) ?
N1 N1 C4 2_665 . 15_565 77.3(14) ?
N1 N1 N1 15_565 . 16_655 90.0(19) ?
N1 N1 C1 15_565 . . 51.4(16) ?
N1 N1 C1 15_565 . 2_665 82(2) ?
N1 N1 C1 15_565 . 15_565 73.2(18) ?
N1 N1 C1 15_565 . 16_655 54.6(18) ?
N1 N1 C4 15_565 . . 89.4(15) ?
N1 N1 C4 15_565 . 15_565 72.6(14) ?
N1 N1 C1 16_655 . . 63(2) ?
N1 N1 C1 16_655 . 2_665 67(2) ?
N1 N1 C1 16_655 . 15_565 47.8(12) ?
N1 N1 C1 16_655 . 16_655 82.6(19) ?
N1 N1 C4 16_655 . . 63.6(14) ?
N1 N1 C4 16_655 . 15_565 89.3(16) ?
C1 N1 C1 . . 2_665 32.3(16) ?
C1 N1 C1 . . 15_565 23(2) ?
C1 N1 C1 . . 16_655 21(2) ?
C1 N1 C4 . . . 110.9(17) ?
C1 N1 C4 . . 15_565 114.3(17) ?
C1 N1 C1 2_665 . 15_565 23(2) ?
C1 N1 C1 2_665 . 16_655 30(3) ?
C1 N1 C4 2_665 . . 130(3) ?
C1 N1 C4 2_665 . 15_565 145(2) ?
C1 N1 C1 15_565 . 16_655 36.6(14) ?
C1 N1 C4 15_565 . . 108.0(19) ?
C1 N1 C4 15_565 . 15_565 124(2) ?
C1 N1 C4 16_655 . . 131(2) ?
C1 N1 C4 16_655 . 15_565 126(2) ?
C4 N1 C4 . . 15_565 30.4(15) ?
N1 C1 N1 . . 2_665 72.0(13) ?
N1 C1 N1 . . 15_565 46.0(14) ?
N1 C1 N1 . . 16_655 44.0(13) ?
N1 C1 C1 . . 2_665 42.1(18) ?
N1 C1 C1 . . 15_565 68(4) ?
N1 C1 C1 . . 16_655 47(3) ?
N1 C1 C2 . . . 111(2) ?
N1 C1 C2 . . 15_565 141(2) ?
N1 C1 H4 . . 16_655 128(4) ?
N1 C1 N1 2_665 . 15_565 58.2(17) ?
N1 C1 N1 2_665 . 16_655 50.6(18) ?
N1 C1 C1 2_665 . 2_665 106(3) ?
N1 C1 C1 2_665 . 15_565 88(4) ?
N1 C1 C1 2_665 . 16_655 114(3) ?
N1 C1 C2 2_665 . . 170(4) ?
N1 C1 C2 2_665 . 15_565 143(3) ?
N1 C1 H4 2_665 . 16_655 96(3) ?
N1 C1 N1 15_565 . 16_655 72.9(13) ?
N1 C1 C1 15_565 . 2_665 86(3) ?
N1 C1 C1 15_565 . 15_565 111(3) ?
N1 C1 C1 15_565 . 16_655 62(3) ?
N1 C1 C2 15_565 . . 116(3) ?
N1 C1 C2 15_565 . 15_565 150(4) ?
N1 C1 H4 15_565 . 16_655 84(4) ?
N1 C1 C1 16_655 . 2_665 58(3) ?
N1 C1 C1 16_655 . 15_565 43(2) ?
N1 C1 C1 16_655 . 16_655 89(4) ?
N1 C1 C2 16_655 . . 138(2) ?
N1 C1 C2 16_655 . 15_565 135(3) ?
N1 C1 H4 16_655 . 16_655 145(2) ?
C1 C1 C1 2_665 . 15_565 45(5) ?
C1 C1 C1 2_665 . 16_655 45(4) ?
C1 C1 C2 2_665 . . 81(3) ?
C1 C1 C2 2_665 . 15_565 101(3) ?
C1 C1 H4 2_665 . 16_655 147(7) ?
C1 C1 C1 15_565 . 16_655 90(6) ?
C1 C1 C2 15_565 . . 101(3) ?
C1 C1 C2 15_565 . 15_565 93(3) ?
C1 C1 H4 15_565 . 16_655 164(6) ?
C1 C1 C2 16_655 . . 65(3) ?
C1 C1 C2 16_655 . 15_565 103(3) ?
C1 C1 H4 16_655 . 16_655 103(7) ?
C2 C1 C2 . . 15_565 38(2) ?
C2 C1 H4 . . 16_655 76(3) ?
C2 C1 H4 15_565 . 16_655 75(3) ?
C1 C2 C1 . . 16_655 22.1(19) ?
C1 C2 C2 . . 2_665 67(2) ?
C1 C2 C2 . . 15_565 63(2) ?
C1 C2 C2 . . 16_655 85(3) ?
C1 C2 C3 . . . 112(3) ?
C1 C2 C3 . . 16_655 163(4) ?
C1 C2 H5 . . 15_565 155(6) ?
C1 C2 C2 16_655 . 2_665 78(2) ?
C1 C2 C2 16_655 . 15_565 84(2) ?
C1 C2 C2 16_655 . 16_655 79(2) ?
C1 C2 C3 16_655 . . 133(3) ?
C1 C2 C3 16_655 . 16_655 142(4) ?
C1 C2 H5 16_655 . 15_565 168(7) ?
C2 C2 C2 2_665 . 15_565 45(3) ?
C2 C2 C2 2_665 . 16_655 45(3) ?
C2 C2 C3 2_665 . . 90(4) ?
C2 C2 C3 2_665 . 16_655 112(3) ?
C2 C2 H5 2_665 . 15_565 113(6) ?
C2 C2 C2 15_565 . 16_655 90(5) ?
C2 C2 C3 15_565 . . 57(3) ?
C2 C2 C3 15_565 . 16_655 129(3) ?
C2 C2 H5 15_565 . 15_565 98(6) ?
C2 C2 C3 16_655 . . 122(4) ?
C2 C2 C3 16_655 . 16_655 83(4) ?
C2 C2 H5 16_655 . 15_565 113(5) ?
C3 C2 C3 . . 16_655 85(3) ?
C3 C2 H5 . . 15_565 44(5) ?
C3 C2 H5 16_655 . 15_565 42(5) ?
Ow1 C3 C2 18_666 . . 97.8(16) ?
Ow1 C3 C2 18_666 . 15_565 80(2) ?
Ow1 C3 H5 18_666 . 2_665 86(3) ?
C2 C3 C2 . . 15_565 39(3) ?
C2 C3 H5 . . 2_665 55(3) ?
C2 C3 H5 15_565 . 2_665 19.3(18) ?
N1 C4 N1 . . 16_655 43.9(11) ?
N1 C4 C4 . . 2_665 84.8(18) ?
N1 C4 C4 . . 14_665 153(2) ?
N1 C4 C4 . . 15_565 68.2(19) ?
N1 C4 C4 . . 16_655 104(2) ?
N1 C4 H10 . . 15_565 90(4) ?
N1 C4 H11 . . 3_655 153(4) ?
N1 C4 H11 . . 16_655 154(4) ?
N1 C4 C4 16_655 . 2_665 94.6(17) ?
N1 C4 C4 16_655 . 14_665 163(2) ?
N1 C4 C4 16_655 . 15_565 105.1(19) ?
N1 C4 C4 16_655 . 16_655 81(2) ?
N1 C4 H10 16_655 . 15_565 83(3) ?
N1 C4 H11 16_655 . 3_655 160(4) ?
N1 C4 H11 16_655 . 16_655 159(4) ?
C4 C4 C4 2_665 . 14_665 90.0(17) ?
C4 C4 C4 2_665 . 15_565 45(3) ?
C4 C4 C4 2_665 . 16_655 45(3) ?
C4 C4 H10 2_665 . 15_565 174(5) ?
C4 C4 H11 2_665 . 3_655 98(3) ?
C4 C4 H11 2_665 . 16_655 98(3) ?
C4 C4 C4 14_665 . 15_565 89.6(19) ?
C4 C4 C4 14_665 . 16_655 90.4(19) ?
C4 C4 H10 14_665 . 15_565 94(3) ?
C4 C4 H11 14_665 . 3_655 8(3) ?
C4 C4 H11 14_665 . 16_655 8(3) ?
C4 C4 C4 15_565 . 16_655 90(4) ?
C4 C4 H10 15_565 . 15_565 130(6) ?
C4 C4 H11 15_565 . 3_655 94(3) ?
C4 C4 H11 15_565 . 16_655 95(3) ?
C4 C4 H10 16_655 . 15_565 140(7) ?
C4 C4 H11 16_655 . 3_655 96(3) ?
C4 C4 H11 16_655 . 16_655 95(3) ?
H10 C4 H11 15_565 . 3_655 86(4) ?
H10 C4 H11 15_565 . 16_655 86(4) ?
H11 C4 H11 3_655 . 16_655 1(3) ?
H2 H1 H3 15_565 . 16_655 27(3) ?
H1 H2 H3 16_655 . 2_665 53(5) ?
H1 H2 H4 16_655 . 15_565 89(4) ?
H3 H2 H4 2_665 . 15_565 36(5) ?
H1 H3 H2 15_565 . 2_665 100(5) ?
H1 H3 H4 15_565 . 16_655 136(9) ?
H2 H3 H4 2_665 . 16_655 123(8) ?
C1 H4 H2 15_565 . 16_655 98(4) ?
C1 H4 H3 15_565 . 15_565 96(6) ?
H2 H4 H3 16_655 . 15_565 22(4) ?
C2 H5 C3 16_655 . 2_665 118(7) ?
Ow1 H6 H9 7_566 . 16_655 76(6) ?
H8 H8 H8 6_566 . 12_665 60(9) ?
Ow1 H9 H6 18_666 . 15_565 45(5) ?
Ow1 H9 H9 18_666 . 19_666 106(8) ?
H6 H9 H9 15_565 . 19_666 148(9) ?
C4 H10 H11 16_655 . 2_665 60(3) ?
C4 H10 H11 16_655 . 14_665 59(3) ?
C4 H10 H12 16_655 . 16_655 145(6) ?
H11 H10 H11 2_665 . 14_665 1(3) ?
H11 H10 H12 2_665 . 16_655 89(3) ?
H11 H10 H12 14_665 . 16_655 90(3) ?
C4 H11 C4 3_655 . 15_565 165(5) ?
C4 H11 H10 3_655 . 2_665 161(5) ?
C4 H11 H10 3_655 . 14_665 35(3) ?
C4 H11 H11 3_655 . 3_655 86(3) ?
C4 H11 H11 3_655 . 4_565 85(3) ?
C4 H11 H11 3_655 . 15_565 84(3) ?
C4 H11 H11 3_655 . 16_655 85(3) ?
C4 H11 H10 15_565 . 2_665 34(3) ?
C4 H11 H10 15_565 . 14_665 161(5) ?
C4 H11 H11 15_565 . 3_655 84(3) ?
C4 H11 H11 15_565 . 4_565 84(3) ?
C4 H11 H11 15_565 . 15_565 85(3) ?
C4 H11 H11 15_565 . 16_655 85(3) ?
H10 H11 H10 2_665 . 14_665 127(5) ?
H10 H11 H11 2_665 . 3_655 110(3) ?
H10 H11 H11 2_665 . 4_565 106(3) ?
H10 H11 H11 2_665 . 15_565 106(3) ?
H10 H11 H11 2_665 . 16_655 111(4) ?
H10 H11 H11 14_665 . 3_655 108(3) ?
H10 H11 H11 14_665 . 4_565 110(4) ?
H10 H11 H11 14_665 . 15_565 110(4) ?
H10 H11 H11 14_665 . 16_655 108(3) ?
H11 H11 H11 3_655 . 4_565 90(4) ?
H11 H11 H11 3_655 . 13_555 120(110) ?
H11 H11 H11 3_655 . 15_565 91(4) ?
H11 H11 H11 3_655 . 16_655 1(2) ?
H11 H11 H11 4_565 . 13_555 50(110) ?
H11 H11 H11 4_565 . 15_565 1(2) ?
H11 H11 H11 4_565 . 16_655 89(4) ?
H11 H11 H11 13_555 . 15_565 50(100) ?
H11 H11 H11 13_555 . 16_655 120(110) ?
H11 H11 H11 15_565 . 16_655 90(4) ?


####################################################################### 
# 
# 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_DNL_6_DMEDA
_database_code_depnum_ccdc_archive 'CCDC 1846956'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            DNL-6-DMEDA
_chemical_formula_moiety         'C5.07 H21.64 Al3.32 N2.90 O20.81 P1.77 Si2.92'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C5.07 H21.64 Al3.32 N2.90 O20.81 P1.77 Si2.92'
_chemical_formula_weight         682.46
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.1935(2)
_cell_length_b                   15.1935(2)
_cell_length_c                   15.1935(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.30(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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.038
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0280
_pd_proc_ls_prof_wR_factor       0.0424
_pd_proc_ls_prof_wR_expected     0.0159
_refine_ls_goodness_of_fit_all   2.667
_refine_ls_R_I_factor            0.0227


_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         ?
_refine_ls_number_parameters     61
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1034(3) 0.3966(3) Uiso 0.0123(5) 24 0.8292 d . . .
Si1 Si 0.25 0.1034(3) 0.3966(3) Uiso 0.0123(5) 24 0.1708 d . . .
P1 P 0.75 0.8990(3) 0.6010(3) Uiso 0.0147(6) 24 0.4417 d . . .
Si2 Si 0.75 0.8990(3) 0.6010(3) Uiso 0.0147(6) 24 0.5583 d . . .
O1 O 0.3425(5) 0.1274(3) 0.3355(5) Uiso 0.0244(11) 48 1 d . . .
O2 O 0.2857(3) 0.1123(3) 0.5024(8) Uiso 0.0244(11) 48 1 d . . .
Ow1 O 0.9376(10) 0.1415(9) -0.7974(6) Uiso 0.123(5) 48 0.498(5) d . . .
Ow2 O 0.573(6) 0.573(6) 0.573(6) Uiso 0.123(5) 16 0.31(2) d . . .
N1 N 18.982(4) 17.0417(19) 21.1887(11) Uiso 0.067(6) 48 0.1812 d . . .
N2 N 19.010(9) 16.949(3) 21.4074(15) Uiso 0.067(6) 48 0.1812 d . . .
C1 C 19.031(4) 17.030(4) 21.2700(16) Uiso 0.067(6) 48 0.1812 d . . .
C2 C 18.969(6) 17.011(2) 21.3464(12) Uiso 0.067(6) 48 0.1812 d . . .
C3 C 19.040(4) 17.044(4) 21.1128(17) Uiso 0.067(6) 48 0.1812 d . . .
C4 C 18.998(9) 16.978(3) 21.4981(13) Uiso 0.067(6) 48 0.1812 d . . .
H1 H 19.056(6) 16.974(5) 21.091(2) Uiso 0.101(9) 48 0.1812 d . . .
H2 H 19.104(5) 17.079(9) 21.131(3) Uiso 0.101(9) 48 0.1812 d . . .
H3 H 19.007(5) 17.081(3) 21.0566(13) Uiso 0.101(9) 48 0.1812 d . . .
H4 H 19.070(6) 17.093(6) 21.284(2) Uiso 0.101(9) 48 0.1812 d . . .
H5 H 19.079(6) 16.973(7) 21.262(3) Uiso 0.101(9) 48 0.1812 d . . .
H6 H 18.954(6) 17.075(3) 21.3826(13) Uiso 0.101(9) 48 0.1812 d . . .
H7 H 18.906(6) 16.982(6) 21.320(2) Uiso 0.101(9) 48 0.1812 d . . .
H8 H 19.041(8) 17.038(5) 21.5113(18) Uiso 0.101(9) 48 0.1812 d . . .
H9 H 19.017(12) 16.922(4) 21.5445(17) Uiso 0.101(9) 48 0.1812 d . . .
H10 H 18.926(9) 16.996(5) 21.5095(17) Uiso 0.101(9) 48 0.1812 d . . .
H12 H 18.934(5) 16.984(4) 21.1806(16) Uiso 0.101(9) 48 0.1812 d . . .
H13 H 19.083(9) 16.944(7) 21.392(3) Uiso 0.101(9) 48 0.1812 d . . .
H14 H 18.978(13) 16.882(2) 21.3990(16) Uiso 0.101(9) 48 0.53(3) 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
Si2 O1 . 29_555 1.608(8) ?
Si2 O1 . 24_666 1.608(8) ?
Si2 O2 . 2_665 1.602(12) ?
Si2 O2 . 44_565 1.602(12) ?
Ow2 C3 . 25_*** 0.90(10) ?
Ow2 C3 . 29_*** 0.90(10) ?
Ow2 C3 . 33_*** 0.90(10) ?
Ow2 H1 . 40_*** 0.81(12) ?
Ow2 H1 . 41_*** 0.81(12) ?
Ow2 H1 . 46_*** 0.81(12) ?
N1 N1 . 2_**5 1.38(5) ?
N1 N1 . 15_7*5 0.98(7) ?
N1 N1 . 16_*35 0.98(7) ?
N1 C1 . . 1.45(5) ?
N1 C1 . 16_*35 1.26(3) ?
N1 C3 . . 1.45(6) ?
N1 C3 . 16_*35 1.22(4) ?
N1 H12 . 15_7*5 0.39(8) ?
N2 N2 . 15_7*5 1.12(14) ?
N2 N2 . 16_*35 1.12(14) ?
N2 C2 . . 1.46(8) ?
N2 C2 . 2_**5 1.15(6) ?
N2 C2 . 15_7*5 1.55(8) ?
N2 C2 . 16_*35 1.03(6) ?
N2 C4 . . 1.46(4) ?
N2 C4 . 3_*5* 1.51(4) ?
N2 H6 . 2_**5 0.76(12) ?
N2 H9 . 3_*5* 0.93(11) ?
C1 C1 . 2_**5 1.31(9) ?
C1 C1 . 15_7*5 0.93(9) ?
C1 C1 . 16_*35 0.93(9) ?
C1 C2 . . 1.52(7) ?
C1 C2 . 2_**5 1.32(4) ?
C1 C2 . 15_7*5 1.20(3) ?
C1 H5 . 16_*35 0.76(11) ?
C2 C2 . 2_**5 1.00(12) ?
C2 C2 . 15_7*5 0.71(10) ?
C2 C2 . 16_*35 0.71(10) ?
C3 C3 . 5_339 1.52(7) ?
C3 C3 . 9_717 1.52(7) ?
C3 C3 . 15_7*5 1.28(9) ?
C3 C3 . 16_*35 1.28(9) ?
C3 H1 . 16_*35 0.43(7) ?
C3 H3 . 5_339 0.78(8) ?
C3 H3 . 18_*19 0.88(8) ?
C4 C4 . 2_**5 0.67(7) ?
C4 C4 . 3_*5* 0.08(14) ?
C4 C4 . 4_5** 0.67(6) ?
C4 C4 . 13_73* 0.43(14) ?
C4 C4 . 14_*** 0.52(14) ?
C4 C4 . 15_7*5 0.47(14) ?
C4 C4 . 16_*35 0.47(14) ?
C4 H8 . 2_**5 0.67(16) ?
C4 H8 . 4_5** 0.71(17) ?
C4 H8 . 14_*** 0.63(15) ?
C4 H8 . 15_7*5 0.70(15) ?
C4 H10 . 13_73* 0.80(14) ?
C4 H10 . 16_*35 0.81(14) ?
H1 H3 . 5_339 0.52(10) ?
H1 H3 . 15_7*5 0.71(8) ?
H1 H3 . 20_5*9 0.89(11) ?
H3 H3 . 18_*19 0.57(6) ?
H4 H5 . 16_*35 0.76(13) ?
H6 H13 . 2_**5 0.65(15) ?
H8 H8 . 13_73* 0.35(5) ?
H8 H9 . 16_*35 0.82(12) ?
H8 H10 . 2_**5 0.72(15) ?
H8 H10 . 3_*5* 0.87(13) ?
H8 H10 . 14_*** 0.85(14) ?
H8 H10 . 15_7*5 0.88(15) ?
H9 H10 . 13_73* 0.88(8) ?
H9 H10 . 16_*35 0.57(8) ?
H10 H10 . 4_5** 0.31(5) ?
H13 H14 . 16_*35 0.75(18) ?

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





P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 112.7(4) ?
O1 Si2 O2 29_555 . 2_665 116.7(4) ?
O1 Si2 O2 29_555 . 44_565 101.5(4) ?
O1 Si2 O2 24_666 . 2_665 101.5(4) ?
O1 Si2 O2 24_666 . 44_565 116.7(4) ?
O2 Si2 O2 2_665 . 44_565 108.4(4) ?
C1 N1 C3 . . . 112(5) ?
C2 N2 C4 . . . 111(6) ?
N1 C1 C2 . . . 111(5) ?
N2 C2 C1 . . . 110(7) ?


####################################################################### 
# 
# 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_DNL_6_MBA
_database_code_depnum_ccdc_archive 'CCDC 1847056'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C5.92 H16.20 Al3.82 N1.18 O17.02 P3 Si1.18'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C5.92 H16.20 Al3.82 N1.18 O17.02 P3 Si1.18'
_chemical_formula_weight         605.35
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.14540(10)
_cell_length_b                   15.14540(10)
_cell_length_c                   15.14540(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3474.10(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.987
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0176
_pd_proc_ls_prof_wR_factor       0.0250
_pd_proc_ls_prof_wR_expected     0.0171
_refine_ls_goodness_of_fit_all   1.460
_refine_ls_R_I_factor            0.0174

_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         ?
_refine_ls_number_parameters     57
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1022(3) 0.3978(3) Uiso 0.0068(5) 24 0.9542 d . . .
Si1 Si 0.25 0.1022(3) 0.3978(3) Uiso 0.0068(5) 24 0.0458 d . . .
P1 P 0.75 0.8958(2) 0.6042(2) Uiso 0.0082(5) 24 0.75 d . . .
Si2 Si 0.75 0.8958(2) 0.6042(2) Uiso 0.0082(5) 24 0.25 d . . .
O1 O 0.3377(4) 0.12827(17) 0.3303(4) Uiso 0.0138(9) 48 1 d . . .
O2 O 0.27960(16) 0.11639(18) 0.5069(5) Uiso 0.0138(9) 48 1 d . . .
Ow1 O 0.990(4) -0.8806(19) -0.2154(15) Uiso 0.068(5) 48 0.1271 d . . .
N1 N 1.005(3) 0.6530(5) 0.0476(14) Uiso 0.085(6) 48 0.1479 d . . .
C1 C 0.979(6) 0.8093(10) 0.014(2) Uiso 0.085(6) 48 0.1479 d . . .
C2 C 1.018(4) 0.7220(10) -0.0183(16) Uiso 0.085(6) 48 0.1479 d . . .
C3 C 0.900(7) 0.837(3) -0.042(3) Uiso 0.085(6) 48 0.1479 d . . .
C4 C 0.921(8) 0.835(3) -0.140(3) Uiso 0.085(6) 48 0.1479 d . . .
C5 C 0.990(3) 0.5678(8) 0.0055(17) Uiso 0.085(6) 48 0.1479 d . . .
H1 H 0.976(10) 0.885(2) -0.154(3) Uiso 0.127(9) 48 0.1479 d . . .
H2 H 0.860(10) 0.854(5) -0.179(4) Uiso 0.127(9) 48 0.1479 d . . .
H3 H 0.944(7) 0.766(3) -0.159(2) Uiso 0.127(9) 48 0.1479 d . . .
H4 H 0.879(9) 0.906(4) -0.022(4) Uiso 0.127(9) 48 0.1479 d . . .
H5 H 0.843(6) 0.789(5) -0.029(4) Uiso 0.127(9) 48 0.1479 d . . .
H6 H 1.032(7) 0.8628(10) 0.010(3) Uiso 0.127(9) 48 0.1479 d . . .
H7 H 0.957(5) 0.8017(17) 0.086(2) Uiso 0.127(9) 48 0.1479 d . . .
H8 H 1.092(4) 0.731(3) -0.031(2) Uiso 0.127(9) 48 0.1479 d . . .
H9 H 0.984(4) 0.7017(16) -0.0822(16) Uiso 0.127(9) 48 0.1479 d . . .
H10 H 0.918(4) 0.549(3) 0.012(2) Uiso 0.127(9) 48 0.1479 d . . .
H11 H 1.033(5) 0.5156(10) 0.039(2) Uiso 0.127(9) 48 0.1479 d . . .
H12 H 1.009(3) 0.5723(14) -0.0673(17) Uiso 0.127(9) 48 0.1479 d . . .
H13 H 0.945(3) 0.670(2) 0.0901(18) Uiso 0.127(9) 48 0.1479 d . . .
H14 H 1.066(3) 0.6482(19) 0.0913(18) Uiso 0.127(9) 48 0.1021 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.545(6) ?
P1 O1 . 24_666 1.545(6) ?
P1 O2 . 2_665 1.551(8) ?
P1 O2 . 44_565 1.551(8) ?
Si2 O1 . 29_555 1.545(6) ?
Si2 O1 . 24_666 1.545(6) ?
Si2 O2 . 2_665 1.551(8) ?
Si2 O2 . 44_565 1.551(8) ?
Ow1 C1 . 7_654 1.54(9) ?
Ow1 C3 . 7_654 1.16(7) ?
Ow1 C4 . 20_544 1.33(11) ?
Ow1 H5 . 7_654 0.82(9) ?
N1 N1 . 3_755 1.45(3) ?
N1 N1 . 21_656 1.03(5) ?
N1 N1 . 23_654 1.03(5) ?
N1 C2 . . 1.46(3) ?
N1 C2 . 3_755 1.19(3) ?
N1 C2 . 21_656 1.48(5) ?
N1 C2 . 23_654 1.15(3) ?
N1 C5 . . 1.46(2) ?
N1 C5 . 3_755 1.52(2) ?
N1 C5 . 21_656 1.41(2) ?
N1 C5 . 23_654 1.57(3) ?
N1 H9 . 3_755 0.92(3) ?
C1 C1 . 3_755 0.76(11) ?
C1 C1 . 21_656 0.54(10) ?
C1 C1 . 23_654 0.54(10) ?
C1 C2 . . 1.53(5) ?
C1 C2 . 3_755 1.32(2) ?
C1 C2 . 21_656 1.41(3) ?
C1 C2 . 23_654 1.45(4) ?
C1 C3 . . 1.53(11) ?
C1 C3 . 21_656 1.40(11) ?
C1 H6 . 3_755 0.90(4) ?
C1 H6 . 23_654 0.87(4) ?
C2 C2 . 3_755 0.78(6) ?
C2 C2 . 21_656 0.55(7) ?
C2 C2 . 23_654 0.55(7) ?
C2 H9 . 23_654 1.02(6) ?
C3 C4 . . 1.52(7) ?
C3 C4 . 9_564 1.19(12) ?
C3 H1 . 9_564 0.38(13) ?
C3 H7 . 23_654 0.58(6) ?
C4 H2 . 9_564 1.04(14) ?
C5 C5 . 3_755 0.35(6) ?
C5 C5 . 21_656 0.24(5) ?
C5 C5 . 23_654 0.24(5) ?
C5 H11 . 23_654 1.00(4) ?
C5 H12 . 3_755 0.94(4) ?
C5 H12 . 21_656 0.90(5) ?
H1 H4 . 5_654 0.91(8) ?
H1 H4 . 23_654 0.91(15) ?
H1 H7 . 20_564 0.85(7) ?
H2 H2 . 5_654 0.78(14) ?
H2 H2 . 9_564 0.78(14) ?
H4 H4 . 13_555 0.88(12) ?
H6 H6 . 21_656 0.72(12) ?
H6 H6 . 23_654 0.72(12) ?
H8 H9 . 23_654 0.52(6) ?
H10 H11 . 23_654 0.88(6) ?
H10 H12 . 21_656 0.52(5) ?
H11 H11 . 22_664 0.49(3) ?
H13 H14 . 23_654 0.74(5) ?

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
Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 110.5(3) ?
O1 P1 O2 29_555 . 2_665 112.6(2) ?
O1 P1 O2 29_555 . 44_565 106.6(3) ?
O1 P1 O2 24_666 . 2_665 106.6(3) ?
O1 P1 O2 24_666 . 44_565 112.6(2) ?
O2 P1 O2 2_665 . 44_565 108.0(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 110.5(3) ?
O1 Si2 O2 29_555 . 2_665 112.6(2) ?
O1 Si2 O2 29_555 . 44_565 106.6(3) ?
O1 Si2 O2 24_666 . 2_665 106.6(3) ?
O1 Si2 O2 24_666 . 44_565 112.6(2) ?
O2 Si2 O2 2_665 . 44_565 108.0(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C1 Ow1 C3 7_654 . 7_654 67(5) ?
C1 Ow1 C4 7_654 . 20_544 93(3) ?
C1 Ow1 H5 7_654 . 7_654 133(7) ?
C3 Ow1 C4 7_654 . 20_544 102(4) ?
C3 Ow1 H5 7_654 . 7_654 68(8) ?
C4 Ow1 H5 20_544 . 7_654 111(7) ?
N1 N1 N1 3_755 . 21_656 45(3) ?
N1 N1 N1 3_755 . 23_654 45(3) ?
N1 N1 C2 3_755 . . 48.2(13) ?
N1 N1 C2 3_755 . 3_755 66.3(16) ?
N1 N1 C2 3_755 . 21_656 46.3(19) ?
N1 N1 C2 3_755 . 23_654 68(3) ?
N1 N1 C5 3_755 . . 63.2(13) ?
N1 N1 C5 3_755 . 3_755 58.7(12) ?
N1 N1 C5 3_755 . 21_656 66.4(19) ?
N1 N1 C5 3_755 . 23_654 55.6(16) ?
N1 N1 H9 3_755 . 3_755 126(2) ?
N1 N1 N1 21_656 . 23_654 90(3) ?
N1 N1 C2 21_656 . . 52(2) ?
N1 N1 C2 21_656 . 3_755 84(3) ?
N1 N1 C2 21_656 . 21_656 68(2) ?
N1 N1 C2 21_656 . 23_654 66(3) ?
N1 N1 C5 21_656 . . 76.0(19) ?
N1 N1 C5 21_656 . 3_755 63.8(18) ?
N1 N1 C5 21_656 . 21_656 71.5(19) ?
N1 N1 C5 21_656 . 23_654 68.3(18) ?
N1 N1 H9 21_656 . 3_755 109(4) ?
N1 N1 C2 23_654 . . 71(3) ?
N1 N1 C2 23_654 . 3_755 62(3) ?
N1 N1 C2 23_654 . 21_656 52.7(18) ?
N1 N1 C2 23_654 . 23_654 84(3) ?
N1 N1 C5 23_654 . . 67(2) ?
N1 N1 C5 23_654 . 3_755 73(2) ?
N1 N1 C5 23_654 . 21_656 76(2) ?
N1 N1 C5 23_654 . 23_654 64.6(18) ?
N1 N1 H9 23_654 . 3_755 120(4) ?
C2 N1 C2 . . 3_755 32(3) ?
C2 N1 C2 . . 21_656 22(3) ?
C2 N1 C2 . . 23_654 20(3) ?
C2 N1 C5 . . . 110.9(19) ?
C2 N1 C5 . . 3_755 103.8(18) ?
C2 N1 C5 . . 21_656 112(2) ?
C2 N1 C5 . . 23_654 103(2) ?
C2 N1 H9 . . 3_755 78(2) ?
C2 N1 C2 3_755 . 21_656 20(2) ?
C2 N1 C2 3_755 . 23_654 27(3) ?
C2 N1 C5 3_755 . . 125(3) ?
C2 N1 C5 3_755 . 3_755 124(2) ?
C2 N1 C5 3_755 . 21_656 131(3) ?
C2 N1 C5 3_755 . 23_654 119(3) ?
C2 N1 H9 3_755 . 3_755 64(3) ?
C2 N1 C2 21_656 . 23_654 31(3) ?
C2 N1 C5 21_656 . . 107(2) ?
C2 N1 C5 21_656 . 3_755 105(2) ?
C2 N1 C5 21_656 . 21_656 112(3) ?
C2 N1 C5 21_656 . 23_654 101(3) ?
C2 N1 H9 21_656 . 3_755 82(3) ?
C2 N1 C5 23_654 . . 131(3) ?
C2 N1 C5 23_654 . 3_755 124(3) ?
C2 N1 C5 23_654 . 21_656 132(4) ?
C2 N1 C5 23_654 . 23_654 123(4) ?
C2 N1 H9 23_654 . 3_755 58(3) ?
C5 N1 C5 . . 3_755 13(2) ?
C5 N1 C5 . . 21_656 10(2) ?
C5 N1 C5 . . 23_654 8.3(18) ?
C5 N1 H9 . . 3_755 171(3) ?
C5 N1 C5 3_755 . 21_656 8.5(19) ?
C5 N1 C5 3_755 . 23_654 8.9(19) ?
C5 N1 H9 3_755 . 3_755 166(6) ?
C5 N1 C5 21_656 . 23_654 12(2) ?
C5 N1 H9 21_656 . 3_755 164(5) ?
C5 N1 H9 23_654 . 3_755 175(6) ?
Ow1 C1 C1 10_566 . 3_755 142(6) ?
Ow1 C1 C1 10_566 . 21_656 163(6) ?
Ow1 C1 C1 10_566 . 23_654 99(10) ?
Ow1 C1 C2 10_566 . . 99(3) ?
Ow1 C1 C2 10_566 . 3_755 78(4) ?
Ow1 C1 C2 10_566 . 21_656 78(3) ?
Ow1 C1 C2 10_566 . 23_654 100(3) ?
Ow1 C1 C3 10_566 . . 44(4) ?
Ow1 C1 C3 10_566 . 21_656 84(5) ?
Ow1 C1 H6 10_566 . 3_755 91(9) ?
Ow1 C1 H6 10_566 . 23_654 115(7) ?
C1 C1 C1 3_755 . 21_656 45(12) ?
C1 C1 C1 3_755 . 23_654 45(8) ?
C1 C1 C2 3_755 . . 60(3) ?
C1 C1 C2 3_755 . 3_755 90(5) ?
C1 C1 C2 3_755 . 21_656 78(3) ?
C1 C1 C2 3_755 . 23_654 71(4) ?
C1 C1 C3 3_755 . . 110(6) ?
C1 C1 C3 3_755 . 21_656 135(8) ?
C1 C1 H6 3_755 . 3_755 86(7) ?
C1 C1 H6 3_755 . 23_654 91(8) ?
C1 C1 C1 21_656 . 23_654 90(15) ?
C1 C1 C2 21_656 . . 72(6) ?
C1 C1 C2 21_656 . 3_755 88(5) ?
C1 C1 C2 21_656 . 21_656 92(6) ?
C1 C1 C2 21_656 . 23_654 66(4) ?
C1 C1 C3 21_656 . . 151(10) ?
C1 C1 C3 21_656 . 21_656 92(10) ?
C1 C1 H6 21_656 . 3_755 105(10) ?
C1 C1 H6 21_656 . 23_654 76(7) ?
C1 C1 C2 23_654 . . 67(4) ?
C1 C1 C2 23_654 . 3_755 92(3) ?
C1 C1 C2 23_654 . 21_656 70(3) ?
C1 C1 C2 23_654 . 23_654 88(6) ?
C1 C1 C3 23_654 . . 67(9) ?
C1 C1 C3 23_654 . 21_656 162(4) ?
C1 C1 H6 23_654 . 3_755 69(4) ?
C1 C1 H6 23_654 . 23_654 106(8) ?
C2 C1 C2 . . 3_755 31(3) ?
C2 C1 C2 . . 21_656 21(2) ?
C2 C1 C2 . . 23_654 21(3) ?
C2 C1 C3 . . . 111(4) ?
C2 C1 C3 . . 21_656 130(3) ?
C2 C1 H6 . . 3_755 136(5) ?
C2 C1 H6 . . 23_654 146(10) ?
C2 C1 C2 3_755 . 21_656 23(3) ?
C2 C1 C2 3_755 . 23_654 22(3) ?
C2 C1 C3 3_755 . . 109(5) ?
C2 C1 C3 3_755 . 21_656 105(3) ?
C2 C1 H6 3_755 . 3_755 157(6) ?
C2 C1 H6 3_755 . 23_654 155(8) ?
C2 C1 C2 21_656 . 23_654 32(3) ?
C2 C1 C3 21_656 . . 95(4) ?
C2 C1 C3 21_656 . 21_656 127(4) ?
C2 C1 H6 21_656 . 3_755 135(5) ?
C2 C1 H6 21_656 . 23_654 167(10) ?
C2 C1 C3 23_654 . . 127(4) ?
C2 C1 C3 23_654 . 21_656 109(4) ?
C2 C1 H6 23_654 . 3_755 155(8) ?
C2 C1 H6 23_654 . 23_654 139(9) ?
C3 C1 C3 . . 21_656 105(6) ?
C3 C1 H6 . . 3_755 52(7) ?
C3 C1 H6 . . 23_654 94(6) ?
C3 C1 H6 21_656 . 3_755 94(5) ?
C3 C1 H6 21_656 . 23_654 58(7) ?
H6 C1 H6 3_755 . 23_654 48(7) ?
N1 C2 N1 . . 3_755 65.5(16) ?
N1 C2 N1 . . 21_656 44(2) ?
N1 C2 N1 . . 23_654 41(2) ?
N1 C2 C1 . . . 110(3) ?
N1 C2 C1 . . 3_755 133(2) ?
N1 C2 C1 . . 21_656 112(4) ?
N1 C2 C1 . . 23_654 130(4) ?
N1 C2 C2 . . 3_755 54(3) ?
N1 C2 C2 . . 21_656 82(6) ?
N1 C2 C2 . . 23_654 47(2) ?
N1 C2 H9 . . 23_654 84(4) ?
N1 C2 N1 3_755 . 21_656 52(2) ?
N1 C2 N1 3_755 . 23_654 43(3) ?
N1 C2 C1 3_755 . . 140(6) ?
N1 C2 C1 3_755 . 3_755 155(5) ?
N1 C2 C1 3_755 . 21_656 161(6) ?
N1 C2 C1 3_755 . 23_654 136(5) ?
N1 C2 C2 3_755 . 3_755 93(5) ?
N1 C2 C2 3_755 . 21_656 73(5) ?
N1 C2 C2 3_755 . 23_654 112(4) ?
N1 C2 H9 3_755 . 23_654 92(3) ?
N1 C2 N1 21_656 . 23_654 65.2(18) ?
N1 C2 C1 21_656 . . 151(3) ?
N1 C2 C1 21_656 . 3_755 152(6) ?
N1 C2 C1 21_656 . 21_656 140(5) ?
N1 C2 C1 21_656 . 23_654 171(5) ?
N1 C2 C2 21_656 . 3_755 99(3) ?
N1 C2 C2 21_656 . 21_656 113(4) ?
N1 C2 C2 21_656 . 23_654 80(4) ?
N1 C2 H9 21_656 . 23_654 50(3) ?
N1 C2 C1 23_654 . . 106(4) ?
N1 C2 C1 23_654 . 3_755 136(5) ?
N1 C2 C1 23_654 . 21_656 121(4) ?
N1 C2 C1 23_654 . 23_654 116(4) ?
N1 C2 C2 23_654 . 3_755 50(3) ?
N1 C2 C2 23_654 . 21_656 48(3) ?
N1 C2 C2 23_654 . 23_654 77(5) ?
N1 C2 H9 23_654 . 23_654 115(2) ?
C1 C2 C1 . . 3_755 30(4) ?
C1 C2 C1 . . 21_656 21(3) ?
C1 C2 C1 . . 23_654 21(4) ?
C1 C2 C2 . . 3_755 60(3) ?
C1 C2 C2 . . 21_656 67(5) ?
C1 C2 C2 . . 23_654 72(3) ?
C1 C2 H9 . . 23_654 128(5) ?
C1 C2 C1 3_755 . 21_656 22(4) ?
C1 C2 C1 3_755 . 23_654 23(4) ?
C1 C2 C2 3_755 . 3_755 89(4) ?
C1 C2 C2 3_755 . 21_656 92(5) ?
C1 C2 C2 3_755 . 23_654 87(3) ?
C1 C2 H9 3_755 . 23_654 105(6) ?
C1 C2 C1 21_656 . 23_654 31(4) ?
C1 C2 C2 21_656 . 3_755 71(3) ?
C1 C2 C2 21_656 . 21_656 87(4) ?
C1 C2 C2 21_656 . 23_654 66(4) ?
C1 C2 H9 21_656 . 23_654 107(4) ?
C1 C2 C2 23_654 . 3_755 77(4) ?
C1 C2 C2 23_654 . 21_656 70(3) ?
C1 C2 C2 23_654 . 23_654 92(5) ?
C1 C2 H9 23_654 . 23_654 128(4) ?
C2 C2 C2 3_755 . 21_656 45(8) ?
C2 C2 C2 3_755 . 23_654 45(5) ?
C2 C2 H9 3_755 . 23_654 130(6) ?
C2 C2 C2 21_656 . 23_654 90(10) ?
C2 C2 H9 21_656 . 23_654 162(3) ?
C2 C2 H9 23_654 . 23_654 88(7) ?
Ow1 C3 C1 10_566 . . 68(4) ?
Ow1 C3 C1 10_566 . 23_654 83(5) ?
Ow1 C3 C4 10_566 . . 135(5) ?
Ow1 C3 C4 10_566 . 9_564 108(9) ?
Ow1 C3 H1 10_566 . 9_564 67(14) ?
Ow1 C3 H7 10_566 . 23_654 58(8) ?
C1 C3 C1 . . 23_654 21(4) ?
C1 C3 C4 . . . 112(8) ?
C1 C3 C4 . . 9_564 174(8) ?
C1 C3 H1 . . 9_564 100(20) ?
C1 C3 H7 . . 23_654 58(9) ?
C1 C3 C4 23_654 . . 91(8) ?
C1 C3 C4 23_654 . 9_564 165(8) ?
C1 C3 H1 23_654 . 9_564 120(20) ?
C1 C3 H7 23_654 . 23_654 52(9) ?
C4 C3 C4 . . 9_564 74(7) ?
C4 C3 H1 . . 9_564 150(20) ?
C4 C3 H7 . . 23_654 83(9) ?
C4 C3 H1 9_564 . 9_564 70(20) ?
C4 C3 H7 9_564 . 23_654 125(11) ?
H1 C3 H7 9_564 . 23_654 125(18) ?
Ow1 C4 C3 17_564 . . 87(5) ?
Ow1 C4 C3 17_564 . 5_654 100(9) ?
Ow1 C4 H2 17_564 . 9_564 131(6) ?
C3 C4 C3 . . 5_654 112(5) ?
C3 C4 H2 . . 9_564 78(10) ?
C3 C4 H2 5_654 . 9_564 129(9) ?
N1 C5 N1 . . 3_755 58.2(12) ?
N1 C5 N1 . . 21_656 39(2) ?
N1 C5 N1 . . 23_654 42(2) ?
N1 C5 C5 . . 3_755 94(5) ?
N1 C5 C5 . . 21_656 74(6) ?
N1 C5 C5 . . 23_654 112(6) ?
N1 C5 H11 . . 23_654 126(5) ?
N1 C5 H12 . . 3_755 59.8(19) ?
N1 C5 H12 . . 21_656 101(3) ?
N1 C5 N1 3_755 . 21_656 39(2) ?
N1 C5 N1 3_755 . 23_654 41(2) ?
N1 C5 C5 3_755 . 3_755 73(4) ?
N1 C5 C5 3_755 . 21_656 96(8) ?
N1 C5 C5 3_755 . 23_654 59(4) ?
N1 C5 H11 3_755 . 23_654 156(5) ?
N1 C5 H12 3_755 . 3_755 117.7(19) ?
N1 C5 H12 3_755 . 21_656 82(3) ?
N1 C5 N1 21_656 . 23_654 58.0(12) ?
N1 C5 C5 21_656 . 3_755 58(4) ?
N1 C5 C5 21_656 . 21_656 60(5) ?
N1 C5 C5 21_656 . 23_654 75(8) ?
N1 C5 H11 21_656 . 23_654 161(5) ?
N1 C5 H12 21_656 . 3_755 92(3) ?
N1 C5 H12 21_656 . 21_656 117(2) ?
N1 C5 C5 23_654 . 3_755 111(4) ?
N1 C5 C5 23_654 . 21_656 113(5) ?
N1 C5 C5 23_654 . 23_654 96(6) ?
N1 C5 H11 23_654 . 23_654 123(4) ?
N1 C5 H12 23_654 . 3_755 87(3) ?
N1 C5 H12 23_654 . 21_656 63(2) ?
C5 C5 C5 3_755 . 21_656 45(14) ?
C5 C5 C5 3_755 . 23_654 45(11) ?
C5 C5 H11 3_755 . 23_654 126(5) ?
C5 C5 H12 3_755 . 3_755 118(9) ?
C5 C5 H12 3_755 . 21_656 137(8) ?
C5 C5 C5 21_656 . 23_654 90(18) ?
C5 C5 H11 21_656 . 23_654 108(8) ?
C5 C5 H12 21_656 . 3_755 73(12) ?
C5 C5 H12 21_656 . 21_656 175(7) ?
C5 C5 H11 23_654 . 23_654 122(7) ?
C5 C5 H12 23_654 . 3_755 162(15) ?
C5 C5 H12 23_654 . 21_656 92(12) ?
H11 C5 H12 23_654 . 3_755 69(5) ?
H11 C5 H12 23_654 . 21_656 75(4) ?
H12 C5 H12 3_755 . 21_656 105(5) ?
C3 H1 H4 5_654 . 5_654 116(19) ?
C3 H1 H4 5_654 . 23_654 122(17) ?
C3 H1 H7 5_654 . 20_564 34(10) ?
H4 H1 H4 5_654 . 23_654 58(10) ?
H4 H1 H7 5_654 . 20_564 148(13) ?
H4 H1 H7 23_654 . 20_564 121(11) ?
C4 H2 H2 5_654 . 5_654 76(13) ?
C4 H2 H2 5_654 . 9_564 118(11) ?
H2 H2 H2 5_654 . 9_564 60(13) ?
H1 H4 H1 9_564 . 21_656 75(10) ?
H1 H4 H4 9_564 . 13_555 61(13) ?
H1 H4 H4 21_656 . 13_555 61(7) ?
C1 H6 C1 3_755 . 21_656 35(6) ?
C1 H6 H6 3_755 . 21_656 64(5) ?
C1 H6 H6 3_755 . 23_654 91(10) ?
C1 H6 H6 21_656 . 21_656 91(9) ?
C1 H6 H6 21_656 . 23_654 69(7) ?
H6 H6 H6 21_656 . 23_654 90(15) ?
C3 H7 H1 21_656 . 17_566 21(11) ?
N1 H9 C2 3_755 . 21_656 73(2) ?
N1 H9 H8 3_755 . 21_656 158(10) ?
C2 H9 H8 21_656 . 21_656 90(7) ?
H11 H10 H12 23_654 . 21_656 107(10) ?
C5 H11 H10 21_656 . 21_656 74(5) ?
C5 H11 H11 21_656 . 22_664 140(11) ?
H10 H11 H11 21_656 . 22_664 139(11) ?
C5 H12 C5 3_755 . 23_654 15(3) ?
C5 H12 H10 3_755 . 23_654 113(8) ?
C5 H12 H10 23_654 . 23_654 102(8) ?


####################################################################### 
# 
# 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_DNL_6_EPA
_database_code_depnum_ccdc_archive 'CCDC 1847055'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6.08 H17.04 Al3.57 N1.22 O17.31 P2.38 Si2.05'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6.08 H17.04 Al3.57 N1.22 O17.31 P2.38 Si2.05'
_chemical_formula_weight         611.88
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.15680(10)
_cell_length_b                   15.15680(10)
_cell_length_c                   15.15680(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3481.95(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.929
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0154
_pd_proc_ls_prof_wR_factor       0.0584
_pd_proc_ls_prof_wR_expected     0.0157
_refine_ls_goodness_of_fit_all   1.347
_refine_ls_R_I_factor            0.0211


_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         ?
_refine_ls_number_parameters     59
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.10449(18) 0.39551(18) Uiso 0.0071(4) 24 0.8917 d . . .
Si1 Si 0.25 0.10449(18) 0.39551(18) Uiso 0.0071(4) 24 0.1083 d . . .
P1 P 0.75 0.89751(18) 0.60249(18) Uiso 0.0085(4) 24 0.5958 d . . .
Si2 Si 0.75 0.89751(18) 0.60249(18) Uiso 0.0085(4) 24 0.4042 d . . .
O1 O 0.3390(3) 0.12972(14) 0.3298(3) Uiso 0.0142(6) 48 1 d . . .
O2 O 0.27885(13) 0.11935(14) 0.5045(4) Uiso 0.0142(6) 48 1 d . . .
Ow1 O 1.3875(12) 0.5310(12) -0.2984(10) Uiso 0.071(4) 48 0.1630(3) d . . .
Ow2 O 0.25 0.75 0.75 Uiso 0.071(4) 8 0.00500(2) d . . .
N1 N 2.1950(5) 3.5009(12) -0.5458(8) Uiso 0.042(3) 48 0.1521 d . . .
C1 C 2.2713(15) 3.536(4) -0.5013(11) Uiso 0.042(3) 48 0.1521 d . . .
C2 C 2.343(2) 3.561(5) -0.5675(17) Uiso 0.042(3) 48 0.1521 d . . .
C3 C 2.1251(10) 3.478(2) -0.4833(10) Uiso 0.042(3) 48 0.1521 d . . .
C4 C 2.330(5) 3.652(4) -0.607(2) Uiso 0.042(3) 48 0.1521 d . . .
C5 C 2.0360(7) 3.511(6) -0.5151(18) Uiso 0.042(3) 48 0.1521 d . . .
H1 H 2.215(2) 3.4391(13) -0.5837(12) Uiso 0.062(5) 48 0.1521 d . . .
H2 H 2.2981(11) 3.485(5) -0.4533(13) Uiso 0.062(5) 48 0.1521 d . . .
H3 H 2.252(4) 3.598(3) -0.4632(16) Uiso 0.062(5) 48 0.1521 d . . .
H4 H 2.3430(9) 3.510(5) -0.6231(16) Uiso 0.062(5) 48 0.1521 d . . .
H5 H 2.410(2) 3.559(8) -0.533(2) Uiso 0.062(5) 48 0.1521 d . . .
H6 H 2.1406(15) 3.5095(18) -0.4166(10) Uiso 0.062(5) 48 0.1521 d . . .
H7 H 2.122(3) 3.404(2) -0.4754(17) Uiso 0.062(5) 48 0.1521 d . . .
H8 H 2.285(7) 3.692(3) -0.563(3) Uiso 0.062(5) 48 0.1521 d . . .
H9 H 2.300(5) 3.646(3) -0.676(2) Uiso 0.062(5) 48 0.1521 d . . .
H10 H 2.397(7) 3.687(7) -0.612(3) Uiso 0.062(5) 48 0.1521 d . . .
H11 H 1.9866(17) 3.455(7) -0.515(2) Uiso 0.062(5) 48 0.1521 d . . .
H12 H 2.0427(14) 3.538(6) -0.5851(19) Uiso 0.062(5) 48 0.1521 d . . .
H13 H 2.012(3) 3.566(6) -0.470(2) Uiso 0.062(5) 48 0.1521 d . . .
H14 H 2.1682(18) 3.552(2) -0.5941(11) Uiso 0.062(5) 48 0.1521 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.556(5) ?
P1 O1 . 24_666 1.556(5) ?
P1 O2 . 2_665 1.569(6) ?
P1 O2 . 44_565 1.569(6) ?
Si2 O1 . 29_555 1.556(5) ?
Si2 O1 . 24_666 1.556(5) ?
Si2 O2 . 2_665 1.569(6) ?
Si2 O2 . 44_565 1.569(6) ?
Ow1 C1 . 10_*67 1.32(6) ?
Ow1 C2 . 21_727 1.06(4) ?
Ow1 H3 . 10_*67 0.74(6) ?
Ow1 H4 . 21_727 0.76(4) ?
N1 N1 . 4_5*4 1.389(17) ?
N1 N1 . 17_598 0.98(2) ?
N1 N1 . 20_581 0.98(2) ?
N1 C1 . . 1.44(3) ?
N1 C1 . 4_5*4 1.47(3) ?
N1 C1 . 17_598 1.17(3) ?
N1 C3 . . 1.463(19) ?
N1 C3 . 4_5*4 1.191(19) ?
N1 C3 . 17_598 1.50(3) ?
N1 C3 . 20_581 1.151(19) ?
C1 C1 . 4_5*4 1.09(9) ?
C1 C1 . 17_598 0.77(6) ?
C1 C1 . 20_581 0.77(6) ?
C1 C2 . . 1.53(4) ?
C1 C2 . 20_581 1.52(6) ?
C1 H2 . 4_5*4 0.86(4) ?
C1 H2 . 17_598 0.50(5) ?
C2 C4 . . 1.52(9) ?
C2 H2 . 4_5*4 1.02(8) ?
C2 H10 . 12_*82 1.05(10) ?
C3 C3 . 4_5*4 0.84(4) ?
C3 C3 . 17_598 0.59(3) ?
C3 C3 . 20_581 0.59(3) ?
C3 C5 . . 1.52(4) ?
C3 C5 . 4_5*4 1.36(2) ?
C3 C5 . 17_598 1.42(3) ?
C3 C5 . 20_581 1.47(2) ?
C3 H6 . 20_581 0.97(3) ?
C4 C4 . 6_8*8 1.20(8) ?
C4 C4 . 12_*82 1.20(8) ?
C4 H9 . 6_8*8 0.94(8) ?
C4 H10 . 12_*82 0.66(9) ?
C5 C5 . 2_9*5 1.14(4) ?
C5 C5 . 3_954 1.18(2) ?
C5 C5 . 4_5*4 0.57(8) ?
C5 C5 . 17_598 0.40(9) ?
C5 C5 . 18_991 1.23(5) ?
C5 C5 . 19_988 1.095(17) ?
C5 C5 . 20_581 0.40(9) ?
C5 H11 . 2_9*5 0.62(12) ?
C5 H11 . 3_954 1.02(12) ?
C5 H11 . 4_5*4 1.02(8) ?
C5 H11 . 18_991 0.69(9) ?
C5 H11 . 19_988 0.98(10) ?
C5 H11 . 20_581 0.88(6) ?
C5 H13 . 17_598 0.90(9) ?
H4 H4 . 22_8*2 0.79(5) ?
H6 H7 . 17_598 0.41(4) ?
H11 H11 . 3_954 0.61(4) ?
H11 H11 . 18_991 0.76(10) ?
H11 H13 . 2_9*5 0.75(7) ?
H11 H13 . 4_5*4 0.55(9) ?
H11 H13 . 19_988 0.81(10) ?
H12 H13 . 17_598 0.56(7) ?
H13 H13 . 18_991 0.85(9) ?

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






Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 107.6(2) ?
O1 P1 O2 29_555 . 2_665 112.02(19) ?
O1 P1 O2 29_555 . 44_565 106.2(2) ?
O1 P1 O2 24_666 . 2_665 106.2(2) ?
O1 P1 O2 24_666 . 44_565 112.02(19) ?
O2 P1 O2 2_665 . 44_565 112.7(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 107.6(2) ?
O1 Si2 O2 29_555 . 2_665 112.02(19) ?
O1 Si2 O2 29_555 . 44_565 106.2(2) ?
O1 Si2 O2 24_666 . 2_665 106.2(2) ?
O1 Si2 O2 24_666 . 44_565 112.02(19) ?
O2 Si2 O2 2_665 . 44_565 112.7(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C1 N1 C3 . . . 111.5(13) ?
N1 C1 C2 . . . 110.8(18) ?
C1 C2 C4 . . . 113(5) ?
N1 C3 C5 . . . 111(2) ?


####################################################################### 
# 
# 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_LTA_DPA
_database_code_depnum_ccdc_archive 'CCDC 1856120'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 25/10/2015'

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'	C192.61 H472.59 Al70.90 N32.10 O405.79 P88.80 Si32.30'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            
'C192.61 H472.59 Al70.90 N32.10 O405.79 P88.80 Si32.30'
_chemical_formula_weight         15302.42
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'
_symmetry_space_group_name_Hall  '-F 4c 2 3'
_symmetry_Int_Tables_number      226

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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y+1/2,x+1/2,-z+1/2
14 -y+1/2,-x+1/2,-z+1/2
15 y+1/2,-x+1/2,z+1/2
16 -y+1/2,x+1/2,z+1/2
17 x+1/2,z+1/2,-y+1/2
18 -x+1/2,z+1/2,y+1/2
19 -x+1/2,-z+1/2,-y+1/2
20 x+1/2,-z+1/2,y+1/2
21 z+1/2,y+1/2,-x+1/2
22 z+1/2,-y+1/2,x+1/2
23 -z+1/2,y+1/2,x+1/2
24 -z+1/2,-y+1/2,-x+1/2
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y+1/2,x,-z
62 -y+1/2,-x,-z
63 y+1/2,-x,z
64 -y+1/2,x,z
65 x+1/2,z,-y
66 -x+1/2,z,y
67 -x+1/2,-z,-y
68 x+1/2,-z,y
69 z+1/2,y,-x
70 z+1/2,-y,x
71 -z+1/2,y,x
72 -z+1/2,-y,-x
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y+1/2,-x,z
86 y+1/2,x,z
87 -y+1/2,x,-z
88 y+1/2,-x,-z
89 -x+1/2,-z,y
90 x+1/2,-z,-y
91 x+1/2,z,y
92 -x+1/2,z,-y
93 -z+1/2,-y,x
94 -z+1/2,y,-x
95 z+1/2,-y,-x
96 z+1/2,y,x
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y,x+1/2,-z
110 -y,-x+1/2,-z
111 y,-x+1/2,z
112 -y,x+1/2,z
113 x,z+1/2,-y
114 -x,z+1/2,y
115 -x,-z+1/2,-y
116 x,-z+1/2,y
117 z,y+1/2,-x
118 z,-y+1/2,x
119 -z,y+1/2,x
120 -z,-y+1/2,-x
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y,-x+1/2,z
134 y,x+1/2,z
135 -y,x+1/2,-z
136 y,-x+1/2,-z
137 -x,-z+1/2,y
138 x,-z+1/2,-y
139 x,z+1/2,y
140 -x,z+1/2,-y
141 -z,-y+1/2,x
142 -z,y+1/2,-x
143 z,-y+1/2,-x
144 z,y+1/2,x
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y,x,-z+1/2
158 -y,-x,-z+1/2
159 y,-x,z+1/2
160 -y,x,z+1/2
161 x,z,-y+1/2
162 -x,z,y+1/2
163 -x,-z,-y+1/2
164 x,-z,y+1/2
165 z,y,-x+1/2
166 z,-y,x+1/2
167 -z,y,x+1/2
168 -z,-y,-x+1/2
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y,-x,z+1/2
182 y,x,z+1/2
183 -y,x,-z+1/2
184 y,-x,-z+1/2
185 -x,-z,y+1/2
186 x,-z,-y+1/2
187 x,z,y+1/2
188 -x,z,-y+1/2
189 -z,-y,x+1/2
190 -z,y,-x+1/2
191 z,-y,-x+1/2
192 z,y,x+1/2

_cell_length_a                   24.1479(2)
_cell_length_b                   24.1479(2)
_cell_length_c                   24.1479(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14081.1(2)

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            1

_cell_measurement_reflns_used    504
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.169
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0263
_pd_proc_ls_prof_wR_factor       0.0425
_pd_proc_ls_prof_wR_expected     0.0158
_refine_ls_goodness_of_fit_all   2.6863
_refine_ls_R_I_factor            0.0444

_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         ?
_refine_ls_number_parameters     61
_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          0.00560
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
P1 P 0 0.09234(18) 0.18267(18) Uiso 0.0129(5) 96 0.925 d . . .
P2 Si 0 0.09234(18) 0.18267(18) Uiso 0.0129(5) 96 0.075 d . . .
Al1 Al 0 0.1855(2) 0.0897(2) Uiso 0.0108(4) 96 0.7385 d . . .
Al2 Si 0 0.1855(2) 0.0897(2) Uiso 0.0108(4) 96 0.2615 d . . .
O1 O 0 0.1062(2) 0.2446(4) Uiso 0.0214(9) 96 1 d . . .
O2 O 0 0.1461(4) 0.1490(4) Uiso 0.0214(9) 96 1 d . . .
O3 O 0.0543(2) 0.0595(2) 0.17092(12) Uiso 0.0214(9) 192 1 d . . .
Ow1 O 0.452(4) 0.956(5) 0.00(8) Uiso 0.2533 96 0.2270(3) d . . .
N1 N 0.774(4) 0.4944(11) 0.284(5) Uiso 0.309(19) 192 0.1672 d . . .
C1 C 0.756(10) 0.538(4) 0.246(6) Uiso 0.309(19) 192 0.1672 d . . .
C2 C 0.764(8) 0.440(2) 0.261(6) Uiso 0.309(19) 192 0.1672 d . . .
C3 C 0.763(16) 0.595(2) 0.273(10) Uiso 0.309(19) 192 0.1672 d . . .
C4 C 0.808(15) 0.399(6) 0.281(10) Uiso 0.309(19) 192 0.1672 d . . .
C5 C 0.74(3) 0.640(6) 0.237(14) Uiso 0.309(19) 192 0.1672 d . . .
C6 C 0.79(2) 0.376(5) 0.339(11) Uiso 0.309(19) 192 0.1672 d . . .
H1 H 0.751(6) 0.499(6) 0.325(5) Uiso 0.47(3) 192 0.074 d . . .
H2 H 0.711(10) 0.531(10) 0.235(9) Uiso 0.47(3) 192 0.1672 d . . .
H3 H 0.782(13) 0.536(7) 0.207(6) Uiso 0.47(3) 192 0.1672 d . . .
H4 H 0.764(8) 0.442(6) 0.214(6) Uiso 0.47(3) 192 0.1672 d . . .
H5 H 0.721(11) 0.425(8) 0.276(9) Uiso 0.47(3) 192 0.1672 d . . .
H6 H 0.808(17) 0.603(5) 0.280(10) Uiso 0.47(3) 192 0.1672 d . . .
H7 H 0.740(15) 0.595(7) 0.315(11) Uiso 0.47(3) 192 0.1672 d . . .
H8 H 0.850(12) 0.421(12) 0.283(11) Uiso 0.47(3) 192 0.1672 d . . .
H9 H 0.811(19) 0.363(7) 0.250(13) Uiso 0.47(3) 192 0.1672 d . . .
H10 H 0.69(2) 0.640(12) 0.242(16) Uiso 0.47(3) 192 0.1672 d . . .
H11 H 0.75(3) 0.632(8) 0.192(13) Uiso 0.47(3) 192 0.1672 d . . .
H12 H 0.76(3) 0.681(4) 0.251(17) Uiso 0.47(3) 192 0.1672 d . . .
H13 H 0.80(3) 0.330(5) 0.340(15) Uiso 0.47(3) 192 0.1672 d . . .
H14 H 0.75(2) 0.387(8) 0.349(10) Uiso 0.47(3) 192 0.1672 d . . .
H15 H 0.82(2) 0.396(9) 0.371(11) Uiso 0.47(3) 192 0.1672 d . . .
H16 H 0.821(4) 0.499(7) 0.292(6) Uiso 0.47(3) 192 0.1672 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
P1 P2 . . 0 ?
P1 O1 . . 1.532(10) ?
P1 O2 . . 1.532(11) ?
P1 O3 . . 1.558(5) ?
P1 O3 . 28_555 1.558(5) ?
P2 O1 . . 1.532(10) ?
P2 O2 . . 1.532(11) ?
P2 O3 . . 1.558(5) ?
P2 O3 . 28_555 1.558(5) ?
Al1 Al2 . . 0 ?
N1 N1 . 69_556 1.42(15) ?
N1 N1 . 167_654 1.42(15) ?
N1 N1 . 27_565 0.27(4) ?
N1 N1 . 189_664 1.45(15) ?
N1 N1 . 95_566 1.45(15) ?
N1 C1 . . 1.46(16) ?
N1 C1 . 99_655 1.47(17) ?
N1 C1 . 167_654 1.34(17) ?
N1 C1 . 121_665 1.29(19) ?
N1 C1 . 27_565 1.28(17) ?
N1 C1 . 189_664 1.14(19) ?
N1 C1 . 95_566 1.4(2) ?
N1 C2 . . 1.45(10) ?
N1 H2 . 121_665 0.8(2) ?
N1 H3 . 189_664 0.87(17) ?
C1 C1 . 99_655 0.3(3) ?
C1 C1 . 69_556 0.2(3) ?
C1 C1 . 167_654 0.2(3) ?
C1 C2 . 121_665 0.7(2) ?
C1 C2 . 27_565 0.67(17) ?
C1 C2 . 189_664 0.8(2) ?
C1 C2 . 95_566 0.60(15) ?
C1 C3 . . 1.53(16) ?
C1 C3 . 99_655 1.52(19) ?
C1 C3 . 69_556 1.45(15) ?
C1 H2 . 99_655 0.9(3) ?
C1 H2 . 167_654 0.9(3) ?
C1 H4 . 27_565 0.9(2) ?
C1 H4 . 189_664 1.0(3) ?
C2 C2 . 99_655 0.9(2) ?
C2 C2 . 69_556 0.6(2) ?
C2 C2 . 167_654 0.6(2) ?
C2 C3 . 121_665 1.3(3) ?
C2 C3 . 27_565 0.89(11) ?
C2 C3 . 189_664 1.2(2) ?
C2 C3 . 95_566 1.0(2) ?
C2 C4 . . 1.5(3) ?
C2 H2 . 121_665 0.9(3) ?
C2 H3 . 189_664 1.0(3) ?
C2 H4 . 99_655 0.9(2) ?
C2 H4 . 167_654 0.5(2) ?
C2 H5 . 99_655 1.0(3) ?
C2 H5 . 69_556 0.6(3) ?
C3 C3 . 99_655 1.3(4) ?
C3 C3 . 69_556 0.9(5) ?
C3 C3 . 167_654 0.9(5) ?
C3 C4 . 27_565 1.1(5) ?
C3 C4 . 189_664 1.4(4) ?
C3 C5 . . 1.5(4) ?
C3 C5 . 99_655 1.12(18) ?
C3 C5 . 69_556 1.3(3) ?
C3 C5 . 167_654 1.3(5) ?
C3 H5 . 95_566 0.6(3) ?
C4 C5 . 121_665 1.6(6) ?
C4 C6 . . 1.6(4) ?
C4 H5 . 69_556 1.0(4) ?
C4 H6 . 27_565 0.1(2) ?
C4 H7 . 95_566 0.6(4) ?
C5 C5 . 99_655 0.8(7) ?
C5 C5 . 69_556 0.6(8) ?
C5 C5 . 167_654 0.6(8) ?
C5 H12 . 99_655 1.0(2) ?
C5 H12 . 69_556 1.0(3) ?
C6 H14 . . 1.0(6) ?
H1 H1 . 27_565 0.0(2) ?
H2 H3 . 69_556 0.4(4) ?
H2 H4 . 95_566 0.7(3) ?
H3 H4 . 27_565 0.7(3) ?
H4 H5 . 99_655 0.6(3) ?
H6 H7 . 69_556 0.5(4) ?
H7 H11 . 99_655 0.9(3) ?
H9 H10 . 121_665 0.2(5) ?
H9 H11 . 189_664 0.1(4) ?
H10 H11 . 69_556 0.3(6) ?
H12 H12 . 99_655 0.5(10) ?
H12 H12 . 69_556 0.3(8) ?
H12 H12 . 167_654 0.3(8) ?
H16 H16 . 27_565 0.0(2) ?

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
P2 P1 O1 . . . 0 ?
P2 P1 O2 . . . 0 ?
P2 P1 O3 . . . 0 ?
P2 P1 O3 . . 28_555 0 ?
O1 P1 O2 . . . 109.4(5) ?
O1 P1 O3 . . . 106.8(2) ?
O1 P1 O3 . . 28_555 106.8(2) ?
O2 P1 O3 . . . 109.5(3) ?
O2 P1 O3 . . 28_555 109.5(3) ?
O3 P1 O3 . . 28_555 114.6(4) ?
P1 P2 O1 . . . 0 ?
P1 P2 O2 . . . 0 ?
P1 P2 O3 . . . 0 ?
P1 P2 O3 . . 28_555 0 ?
O1 P2 O2 . . . 109.4(5) ?
O1 P2 O3 . . . 106.8(2) ?
O1 P2 O3 . . 28_555 106.8(2) ?
O2 P2 O3 . . . 109.5(3) ?
O2 P2 O3 . . 28_555 109.5(3) ?
O3 P2 O3 . . 28_555 114.6(4) ?
P1 O1 P2 . . . 0.0(5) ?
P1 O2 P2 . . . 0.0(5) ?
P1 O3 P2 . . . 0.0(5) ?
C1 N1 C2 . . . 111(11) ?
N1 C1 C3 . . . 110(14) ?
N1 C2 C4 . . . 111(14) ?
C1 C3 C5 . . . 110(20) ?
C2 C4 C6 . . . 110(30) ?



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
N1 H1 O1 . . 56_655 1.14(17) 1.66(12) 2.69(12) 147(13) ?
N1 H1 O1 27_565 . 56_655 1.15(17) 1.66(12) 2.69(12) 146(13) ?
N1 H16 O1 . . 112_655 1.16(14) 2.10(11) 3.05(10) 137(12) ?
N1 H16 O2 . . 56_655 1.16(14) 1.66(14) 2.51(11) 125(12) ?
N1 H16 O1 27_565 . 112_655 1.16(14) 2.10(11) 3.05(10) 137(12) ?
N1 H16 O2 27_565 . 56_655 1.16(14) 1.66(14) 2.51(11) 125(12) ?
####################################################################### 
# 
# 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_DNL_6_EBA
_database_code_depnum_ccdc_archive 'CCDC 1847061'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            DNL-6-EBA
_chemical_formula_moiety         'C6.20 H16.40 Al3.70 N1.03 O18.20 P2.77 Si1.53'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6.20 H16.40 Al3.70 N1.03 O18.20 P2.77 Si1.53'
_chemical_formula_weight         625.21
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211



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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.15430(10)
_cell_length_b                   15.15430(10)
_cell_length_c                   15.15430(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3480.23(4)

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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.016
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0281
_pd_proc_ls_prof_wR_factor       0.0445
_pd_proc_ls_prof_wR_expected     0.0146
_refine_ls_goodness_of_fit_all   3.0377
_refine_ls_R_I_factor            0.0348







_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         ?
_refine_ls_number_parameters     58
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1045(2) 0.3955(2) Uiso 0.00627(17) 24 0.925 d . . .
Si1 Si 0.25 0.1045(2) 0.3955(2) Uiso 0.00627(17) 24 0.075 d . . .
P1 P 0.75 0.8971(2) 0.6029(2) Uiso 0.00752(19) 24 0.6917 d . . .
Si2 Si 0.75 0.8971(2) 0.6029(2) Uiso 0.00752(19) 24 0.3083 d . . .
O1 O 0.3392(3) 0.12982(13) 0.3292(2) Uiso 0.0125(4) 48 1 d . . .
O2 O 0.27848(13) 0.11872(13) 0.5050(4) Uiso 0.0125(4) 48 1 d . . .
Ow1 O 0.8368(4) -0.0458(7) 1.0874(5) Uiso 0.0627(16) 48 0.2730(11) d . . .
Ow2 O 0.25 0.75 0.75 Uiso 0.0627(16) 8 0.00900(4) d . . .
N1 N 0.4584(16) 0.4470(11) 0.1635(6) Uiso 0.0627(16) 48 0.1292 d . . .
C1 C 0.492(3) 0.5451(16) 0.2876(9) Uiso 0.0627(16) 48 0.1292 d . . .
C2 C 0.530(2) 0.486(2) 0.2151(9) Uiso 0.0627(16) 48 0.1292 d . . .
C3 C 0.526(6) 0.640(2) 0.2787(14) Uiso 0.0627(16) 48 0.1292 d . . .
C4 C 0.444(2) 0.4964(13) 0.0824(7) Uiso 0.0627(16) 48 0.1292 d . . .
C5 C 0.619(6) 0.649(4) 0.3150(19) Uiso 0.0627(16) 48 0.1292 d . . .
C6 C 0.529(2) 0.505(2) 0.0296(10) Uiso 0.0627(16) 48 0.1292 d . . .
H1 H 0.3952(16) 0.4472(19) 0.2043(9) Uiso 0.094(2) 48 0.1125 d . . .
H2 H 0.512(3) 0.518(2) 0.3547(9) Uiso 0.094(2) 48 0.1292 d . . .
H3 H 0.417(3) 0.5458(17) 0.2830(10) Uiso 0.094(2) 48 0.1292 d . . .
H4 H 0.5705(17) 0.431(3) 0.2464(13) Uiso 0.094(2) 48 0.1292 d . . .
H5 H 0.573(3) 0.527(3) 0.1696(13) Uiso 0.094(2) 48 0.1292 d . . .
H6 H 0.480(7) 0.6859(16) 0.3164(16) Uiso 0.094(2) 48 0.1292 d . . .
H7 H 0.526(6) 0.659(2) 0.2061(15) Uiso 0.094(2) 48 0.1292 d . . .
H8 H 0.418(3) 0.5650(16) 0.0995(11) Uiso 0.094(2) 48 0.1292 d . . .
H9 H 0.3928(19) 0.461(2) 0.0401(9) Uiso 0.094(2) 48 0.1292 d . . .
H10 H 0.663(6) 0.681(5) 0.263(2) Uiso 0.094(2) 48 0.1292 d . . .
H11 H 0.646(5) 0.581(5) 0.3331(19) Uiso 0.094(2) 48 0.1292 d . . .
H12 H 0.617(7) 0.693(4) 0.376(2) Uiso 0.094(2) 48 0.1292 d . . .
H13 H 0.513(3) 0.534(2) -0.0381(10) Uiso 0.094(2) 48 0.1292 d . . .
H14 H 0.560(2) 0.437(3) 0.0212(12) Uiso 0.094(2) 48 0.1292 d . . .
H15 H 0.576(3) 0.551(3) 0.0660(14) Uiso 0.094(2) 48 0.1292 d . . .
H16 H 0.476(2) 0.3761(12) 0.1457(8) Uiso 0.094(2) 48 0.1292 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.542(4) ?
P1 O1 . 24_666 1.542(4) ?
P1 O2 . 2_665 1.564(6) ?
P1 O2 . 44_565 1.564(6) ?
Si2 O1 . 29_555 1.542(4) ?
Si2 O1 . 24_666 1.542(4) ?
Si2 O2 . 2_665 1.564(6) ?
Si2 O2 . 44_565 1.564(6) ?
Ow1 C1 . 29_545 1.14(3) ?
N1 N1 . 15_565 1.44(3) ?
N1 N1 . 16_655 1.44(3) ?
N1 C2 . . 1.46(3) ?
N1 C2 . 2_665 1.29(3) ?
N1 C2 . 15_565 0.95(3) ?
N1 C4 . . 1.456(19) ?
N1 C4 . 16_655 1.41(2) ?
N1 H5 . 2_665 0.62(5) ?
C1 C1 . 2_665 1.39(4) ?
C1 C1 . 15_565 0.98(5) ?
C1 C1 . 16_655 0.98(5) ?
C1 C2 . . 1.53(3) ?
C1 C2 . 2_665 1.24(3) ?
C1 C2 . 16_655 1.17(3) ?
C1 C3 . . 1.53(5) ?
C1 H3 . 15_565 1.00(5) ?
C2 C2 . 2_665 1.00(4) ?
C2 C2 . 15_565 0.71(4) ?
C2 C2 . 16_655 0.71(4) ?
C3 C5 . . 1.52(12) ?
C3 H3 . 15_565 0.92(6) ?
C3 H6 . 19_666 0.86(4) ?
C4 C4 . 15_565 1.20(4) ?
C4 C4 . 16_655 1.20(4) ?
C4 C6 . . 1.52(4) ?
C4 C6 . 2_665 0.90(3) ?
C4 C6 . 15_565 1.28(3) ?
C4 C6 . 16_655 1.22(3) ?
C4 H13 . 14_665 0.76(3) ?
C4 H15 . 2_665 0.82(5) ?
C5 C5 . 8_656 1.23(9) ?
C5 C5 . 11_566 1.23(9) ?
C5 H11 . 11_566 0.87(10) ?
C5 H12 . 8_656 0.51(12) ?
C6 C6 . 2_665 0.89(4) ?
C6 C6 . 3_655 1.26(3) ?
C6 C6 . 4_565 0.91(2) ?
C6 C6 . 13_555 1.03(3) ?
C6 C6 . 14_665 1.16(3) ?
C6 C6 . 15_565 0.63(4) ?
C6 C6 . 16_655 0.63(4) ?
C6 H13 . 3_655 0.78(5) ?
C6 H13 . 4_565 0.65(4) ?
C6 H13 . 13_555 0.19(4) ?
C6 H13 . 14_665 1.00(4) ?
C6 H14 . 16_655 0.99(5) ?
H1 H4 . 15_565 0.88(4) ?
H1 H5 . 2_665 0.81(4) ?
H2 H2 . 2_665 0.66(5) ?
H2 H2 . 15_565 0.46(5) ?
H2 H2 . 16_655 0.46(5) ?
H3 H4 . 2_665 0.68(4) ?
H6 H6 . 19_666 0.61(15) ?
H8 H15 . 16_655 0.71(5) ?
H9 H14 . 15_565 0.79(5) ?
H9 H15 . 2_665 0.64(5) ?
H11 H12 . 8_656 0.75(11) ?
H13 H13 . 15_565 0.78(5) ?
H13 H13 . 16_655 0.78(5) ?
H13 H14 . 4_565 0.88(5) ?
H14 H14 . 14_665 0.65(3) ?
H14 H15 . 15_565 0.72(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
Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 107.8(2) ?
O1 P1 O2 29_555 . 2_665 112.3(2) ?
O1 P1 O2 29_555 . 44_565 106.5(2) ?
O1 P1 O2 24_666 . 2_665 106.5(2) ?
O1 P1 O2 24_666 . 44_565 112.3(2) ?
O2 P1 O2 2_665 . 44_565 111.5(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 107.8(2) ?
O1 Si2 O2 29_555 . 2_665 112.3(2) ?
O1 Si2 O2 29_555 . 44_565 106.5(2) ?
O1 Si2 O2 24_666 . 2_665 106.5(2) ?
O1 Si2 O2 24_666 . 44_565 112.3(2) ?
O2 Si2 O2 2_665 . 44_565 111.5(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
N1 N1 N1 15_565 . 16_655 90.0(16) ?
N1 N1 C2 15_565 . . 71.8(15) ?
N1 N1 C2 15_565 . 2_665 40.3(12) ?
N1 N1 C2 15_565 . 15_565 72(2) ?
N1 N1 C4 15_565 . . 58.1(10) ?
N1 N1 C4 15_565 . 16_655 95.2(16) ?
N1 N1 H5 15_565 . 2_665 44(4) ?
N1 N1 C2 16_655 . . 38.3(13) ?
N1 N1 C2 16_655 . 2_665 76.8(19) ?
N1 N1 C2 16_655 . 15_565 61(2) ?
N1 N1 C4 16_655 . . 95.0(17) ?
N1 N1 C4 16_655 . 16_655 61.4(12) ?
N1 N1 H5 16_655 . 2_665 133(5) ?
C2 N1 C2 . . 2_665 42.2(18) ?
C2 N1 C2 . . 15_565 24.2(19) ?
C2 N1 C4 . . . 110.8(18) ?
C2 N1 C4 . . 16_655 96.8(18) ?
C2 N1 H5 . . 2_665 103(4) ?
C2 N1 C2 2_665 . 15_565 33(2) ?
C2 N1 C4 2_665 . . 97.3(16) ?
C2 N1 C4 2_665 . 16_655 119(2) ?
C2 N1 H5 2_665 . 2_665 61(4) ?
C2 N1 C4 15_565 . . 125(2) ?
C2 N1 C4 15_565 . 16_655 121(3) ?
C2 N1 H5 15_565 . 2_665 89(4) ?
C4 N1 C4 . . 16_655 49.6(15) ?
C4 N1 H5 . . 2_665 72(3) ?
C4 N1 H5 16_655 . 2_665 121(3) ?
Ow1 C1 C1 33_544 . 2_665 130(2) ?
Ow1 C1 C1 33_544 . 15_565 137(3) ?
Ow1 C1 C1 33_544 . 16_655 100(4) ?
Ow1 C1 C2 33_544 . . 172(4) ?
Ow1 C1 C2 33_544 . 2_665 131(4) ?
Ow1 C1 C2 33_544 . 16_655 150(3) ?
Ow1 C1 C3 33_544 . . 72(3) ?
Ow1 C1 H3 33_544 . 15_565 98(3) ?
C1 C1 C1 2_665 . 15_565 45(3) ?
C1 C1 C1 2_665 . 16_655 45(3) ?
C1 C1 C2 2_665 . . 50.1(15) ?
C1 C1 C2 2_665 . 2_665 70.9(19) ?
C1 C1 C2 2_665 . 16_655 76(2) ?
C1 C1 C3 2_665 . . 150(5) ?
C1 C1 H3 2_665 . 15_565 115(5) ?
C1 C1 C1 15_565 . 16_655 90(4) ?
C1 C1 C2 15_565 . . 49.9(18) ?
C1 C1 C2 15_565 . 2_665 90(3) ?
C1 C1 C2 15_565 . 16_655 70(3) ?
C1 C1 C3 15_565 . . 105(5) ?
C1 C1 H3 15_565 . 15_565 70(4) ?
C1 C1 C2 16_655 . . 75(2) ?
C1 C1 C2 16_655 . 2_665 62(2) ?
C1 C1 C2 16_655 . 16_655 90(2) ?
C1 C1 C3 16_655 . . 164(5) ?
C1 C1 H3 16_655 . 15_565 160(5) ?
C2 C1 C2 . . 2_665 40.8(18) ?
C2 C1 C2 . . 16_655 26.4(18) ?
C2 C1 C3 . . . 111(3) ?
C2 C1 H3 . . 15_565 89(3) ?
C2 C1 C2 2_665 . 16_655 34(2) ?
C2 C1 C3 2_665 . . 112(2) ?
C2 C1 H3 2_665 . 15_565 112(3) ?
C2 C1 C3 16_655 . . 90(3) ?
C2 C1 H3 16_655 . 15_565 79(3) ?
C3 C1 H3 . . 15_565 35(4) ?
N1 C2 N1 . . 2_665 95.4(16) ?
N1 C2 N1 . . 16_655 69.8(19) ?
N1 C2 C1 . . . 110(3) ?
N1 C2 C1 . . 2_665 97(3) ?
N1 C2 C1 . . 15_565 140(3) ?
N1 C2 C2 . . 2_665 60(2) ?
N1 C2 C2 . . 15_565 33.3(17) ?
N1 C2 C2 . . 16_655 97(3) ?
N1 C2 N1 2_665 . 16_655 78.4(19) ?
N1 C2 C1 2_665 . . 91(2) ?
N1 C2 C1 2_665 . 2_665 150(3) ?
N1 C2 C1 2_665 . 15_565 108(3) ?
N1 C2 C2 2_665 . 2_665 78(3) ?
N1 C2 C2 2_665 . 15_565 113(4) ?
N1 C2 C2 2_665 . 16_655 46(2) ?
N1 C2 C1 16_655 . . 170(3) ?
N1 C2 C1 16_655 . 2_665 131(3) ?
N1 C2 C1 16_655 . 15_565 145(4) ?
N1 C2 C2 16_655 . 2_665 121(2) ?
N1 C2 C2 16_655 . 15_565 101(3) ?
N1 C2 C2 16_655 . 16_655 123(3) ?
C1 C2 C1 . . 2_665 59.0(16) ?
C1 C2 C1 . . 15_565 40(2) ?
C1 C2 C2 . . 2_665 54(2) ?
C1 C2 C2 . . 15_565 81(3) ?
C1 C2 C2 . . 16_655 47.3(18) ?
C1 C2 C1 2_665 . 15_565 48(2) ?
C1 C2 C2 2_665 . 2_665 85(3) ?
C1 C2 C2 2_665 . 15_565 68(3) ?
C1 C2 C2 2_665 . 16_655 105(3) ?
C1 C2 C2 15_565 . 2_665 93(2) ?
C1 C2 C2 15_565 . 15_565 106(3) ?
C1 C2 C2 15_565 . 16_655 78(3) ?
C2 C2 C2 2_665 . 15_565 45(3) ?
C2 C2 C2 2_665 . 16_655 45(3) ?
C2 C2 C2 15_565 . 16_655 90(5) ?
C1 C3 C5 . . . 111(4) ?
C1 C3 H3 . . 15_565 39(3) ?
C1 C3 H6 . . 19_666 129(6) ?
C5 C3 H3 . . 15_565 76(6) ?
C5 C3 H6 . . 19_666 79(9) ?
H3 C3 H6 15_565 . 19_666 136(5) ?
N1 C4 N1 . . 15_565 60.5(11) ?
N1 C4 C4 . . 15_565 106.7(19) ?
N1 C4 C4 . . 16_655 63.1(14) ?
N1 C4 C6 . . . 111(2) ?
N1 C4 C6 . . 2_665 132(3) ?
N1 C4 C6 . . 15_565 105(2) ?
N1 C4 C6 . . 16_655 132(3) ?
N1 C4 H13 . . 14_665 126(4) ?
N1 C4 H15 . . 2_665 82(2) ?
N1 C4 C4 15_565 . 15_565 67.2(14) ?
N1 C4 C4 15_565 . 16_655 107.3(18) ?
N1 C4 C6 15_565 . . 113(2) ?
N1 C4 C6 15_565 . 2_665 141(3) ?
N1 C4 C6 15_565 . 15_565 132(3) ?
N1 C4 C6 15_565 . 16_655 111(2) ?
N1 C4 H13 15_565 . 14_665 148(4) ?
N1 C4 H15 15_565 . 2_665 135(3) ?
C4 C4 C4 15_565 . 16_655 90(3) ?
C4 C4 C6 15_565 . . 51.5(18) ?
C4 C4 C6 15_565 . 2_665 74(3) ?
C4 C4 C6 15_565 . 15_565 75(2) ?
C4 C4 C6 15_565 . 16_655 43.6(16) ?
C4 C4 H13 15_565 . 14_665 81(4) ?
C4 C4 H15 15_565 . 2_665 155(4) ?
C4 C4 C6 16_655 . . 54.6(19) ?
C4 C4 C6 16_655 . 2_665 69(3) ?
C4 C4 C6 16_655 . 15_565 42.3(15) ?
C4 C4 C6 16_655 . 16_655 78(2) ?
C4 C4 H13 16_655 . 14_665 63(3) ?
C4 C4 H15 16_655 . 2_665 72(4) ?
C6 C4 C6 . . 2_665 32(2) ?
C6 C4 C6 . . 15_565 24.1(18) ?
C6 C4 C6 . . 16_655 23.4(18) ?
C6 C4 H13 . . 14_665 35(3) ?
C6 C4 H15 . . 2_665 103(3) ?
C6 C4 C6 2_665 . 15_565 27(2) ?
C6 C4 C6 2_665 . 16_655 30(2) ?
C6 C4 H13 2_665 . 14_665 9(4) ?
C6 C4 H15 2_665 . 2_665 83(3) ?
C6 C4 C6 15_565 . 16_655 42(2) ?
C6 C4 H13 15_565 . 14_665 23(3) ?
C6 C4 H15 15_565 . 2_665 79(3) ?
C6 C4 H13 16_655 . 14_665 39(4) ?
C6 C4 H15 16_655 . 2_665 113(3) ?
H13 C4 H15 14_665 . 2_665 74(4) ?
C3 C5 C5 . . 8_656 152(7) ?
C3 C5 C5 . . 11_566 133(6) ?
C3 C5 H11 . . 11_566 70(8) ?
C3 C5 H12 . . 8_656 88(10) ?
C5 C5 C5 8_656 . 11_566 60(5) ?
C5 C5 H11 8_656 . 11_566 111(6) ?
C5 C5 H12 8_656 . 8_656 68(10) ?
C5 C5 H11 11_566 . 11_566 63(6) ?
C5 C5 H12 11_566 . 8_656 125(11) ?
H11 C5 H12 11_566 . 8_656 124(13) ?
C4 C6 C4 . . 2_665 85(2) ?
C4 C6 C4 . . 15_565 50.6(17) ?
C4 C6 C4 . . 16_655 49.9(16) ?
C4 C6 C6 . . 2_665 31.9(14) ?
C4 C6 C6 . . 3_655 77(2) ?
C4 C6 C6 . . 4_565 120(3) ?
C4 C6 C6 . . 13_555 101(3) ?
C4 C6 C6 . . 14_665 90(2) ?
C4 C6 C6 . . 15_565 56(3) ?
C4 C6 C6 . . 16_655 50(3) ?
C4 C6 H13 . . 3_655 44(3) ?
C4 C6 H13 . . 4_565 60(4) ?
C4 C6 H13 . . 13_555 92(11) ?
C4 C6 H13 . . 14_665 26.1(15) ?
C4 C6 H14 . . 16_655 126(3) ?
C4 C6 C4 2_665 . 15_565 67(2) ?
C4 C6 C4 2_665 . 16_655 64(2) ?
C4 C6 C6 2_665 . 2_665 116(3) ?
C4 C6 C6 2_665 . 3_655 163(4) ?
C4 C6 C6 2_665 . 4_565 151(4) ?
C4 C6 C6 2_665 . 13_555 160(4) ?
C4 C6 C6 2_665 . 14_665 152(4) ?
C4 C6 C6 2_665 . 15_565 104(3) ?
C4 C6 C6 2_665 . 16_655 113(3) ?
C4 C6 H13 2_665 . 3_655 104(3) ?
C4 C6 H13 2_665 . 4_565 88(3) ?
C4 C6 H13 2_665 . 13_555 41(13) ?
C4 C6 H13 2_665 . 14_665 108(3) ?
C4 C6 H14 2_665 . 16_655 84(3) ?
C4 C6 C4 15_565 . 16_655 86(2) ?
C4 C6 C6 15_565 . 2_665 73(3) ?
C4 C6 C6 15_565 . 3_655 101(3) ?
C4 C6 C6 15_565 . 4_565 139(4) ?
C4 C6 C6 15_565 . 13_555 102(3) ?
C4 C6 C6 15_565 . 14_665 128(3) ?
C4 C6 C6 15_565 . 15_565 107(4) ?
C4 C6 C6 15_565 . 16_655 46(2) ?
C4 C6 H13 15_565 . 3_655 38(2) ?
C4 C6 H13 15_565 . 4_565 107(4) ?
C4 C6 H13 15_565 . 13_555 47(12) ?
C4 C6 H13 15_565 . 14_665 73(3) ?
C4 C6 H14 15_565 . 16_655 76(3) ?
C4 C6 C6 16_655 . 2_665 65(2) ?
C4 C6 C6 16_655 . 3_655 104(3) ?
C4 C6 C6 16_655 . 4_565 120(3) ?
C4 C6 C6 16_655 . 13_555 134(3) ?
C4 C6 C6 16_655 . 14_665 92(3) ?
C4 C6 C6 16_655 . 15_565 40(2) ?
C4 C6 C6 16_655 . 16_655 100(4) ?
C4 C6 H13 16_655 . 3_655 93(3) ?
C4 C6 H13 16_655 . 4_565 27.2(19) ?
C4 C6 H13 16_655 . 13_555 99(11) ?
C4 C6 H13 16_655 . 14_665 56(3) ?
C4 C6 H14 16_655 . 16_655 148(2) ?
C6 C6 C6 2_665 . 3_655 46.4(19) ?
C6 C6 C6 2_665 . 4_565 88(3) ?
C6 C6 C6 2_665 . 13_555 73(3) ?
C6 C6 C6 2_665 . 14_665 59(2) ?
C6 C6 C6 2_665 . 15_565 45(4) ?
C6 C6 C6 2_665 . 16_655 45(4) ?
C6 C6 H13 2_665 . 3_655 45(4) ?
C6 C6 H13 2_665 . 4_565 59(5) ?
C6 C6 H13 2_665 . 13_555 120(13) ?
C6 C6 H13 2_665 . 14_665 10(2) ?
C6 C6 H14 2_665 . 16_655 131(5) ?
C6 C6 C6 3_655 . 4_565 45(2) ?
C6 C6 C6 3_655 . 13_555 30(2) ?
C6 C6 C6 3_655 . 14_665 30(2) ?
C6 C6 C6 3_655 . 15_565 66(3) ?
C6 C6 C6 3_655 . 16_655 55(3) ?
C6 C6 H13 3_655 . 3_655 63(3) ?
C6 C6 H13 3_655 . 4_565 83(4) ?
C6 C6 H13 3_655 . 13_555 139(15) ?
C6 C6 H13 3_655 . 14_665 55(2) ?
C6 C6 H14 3_655 . 16_655 106(3) ?
C6 C6 C6 4_565 . 13_555 37(3) ?
C6 C6 C6 4_565 . 14_665 33(2) ?
C6 C6 C6 4_565 . 15_565 82(3) ?
C6 C6 C6 4_565 . 16_655 96(3) ?
C6 C6 H13 4_565 . 3_655 105(3) ?
C6 C6 H13 4_565 . 4_565 93(4) ?
C6 C6 H13 4_565 . 13_555 140(12) ?
C6 C6 H13 4_565 . 14_665 95(3) ?
C6 C6 H14 4_565 . 16_655 91(3) ?
C6 C6 C6 13_555 . 14_665 48(2) ?
C6 C6 C6 13_555 . 15_565 95(4) ?
C6 C6 C6 13_555 . 16_655 61(3) ?
C6 C6 H13 13_555 . 3_655 70(3) ?
C6 C6 H13 13_555 . 4_565 111(4) ?
C6 C6 H13 13_555 . 13_555 120(14) ?
C6 C6 H13 13_555 . 14_665 83(3) ?
C6 C6 H14 13_555 . 16_655 77(3) ?
C6 C6 C6 14_665 . 15_565 52(2) ?
C6 C6 C6 14_665 . 16_655 84(3) ?
C6 C6 H13 14_665 . 3_655 91(3) ?
C6 C6 H13 14_665 . 4_565 65(3) ?
C6 C6 H13 14_665 . 13_555 167(15) ?
C6 C6 H13 14_665 . 14_665 63(2) ?
C6 C6 H14 14_665 . 16_655 121(2) ?
C6 C6 C6 15_565 . 16_655 90(6) ?
C6 C6 H13 15_565 . 3_655 89(5) ?
C6 C6 H13 15_565 . 4_565 17(4) ?
C6 C6 H13 15_565 . 13_555 138(12) ?
C6 C6 H13 15_565 . 14_665 39(4) ?
C6 C6 H14 15_565 . 16_655 172(4) ?
C6 C6 H13 16_655 . 3_655 9.5(19) ?
C6 C6 H13 16_655 . 4_565 103(6) ?
C6 C6 H13 16_655 . 13_555 88(14) ?
C6 C6 H13 16_655 . 14_665 52(4) ?
C6 C6 H14 16_655 . 16_655 87(5) ?
H13 C6 H13 3_655 . 4_565 100(6) ?
H13 C6 H13 3_655 . 13_555 82(14) ?
H13 C6 H13 3_655 . 14_665 50(4) ?
H13 C6 H14 3_655 . 16_655 88(4) ?
H13 C6 H13 4_565 . 13_555 126(12) ?
H13 C6 H13 4_565 . 14_665 51(5) ?
H13 C6 H14 4_565 . 16_655 170(6) ?
H13 C6 H13 13_555 . 14_665 117(12) ?
H13 C6 H14 13_555 . 16_655 49(11) ?
H13 C6 H14 14_665 . 16_655 138(5) ?
H4 H1 H5 15_565 . 2_665 104(5) ?
H2 H2 H2 2_665 . 15_565 45(6) ?
H2 H2 H2 2_665 . 16_655 45(7) ?
H2 H2 H2 15_565 . 16_655 90(9) ?
C1 H3 C3 16_655 . 16_655 106(6) ?
C1 H3 H4 16_655 . 2_665 108(5) ?
C3 H3 H4 16_655 . 2_665 112(5) ?
H1 H4 H3 16_655 . 2_665 172(6) ?
N1 H5 H1 2_665 . 2_665 104(6) ?
C3 H6 H6 19_666 . 19_666 101(11) ?
H14 H9 H15 15_565 . 2_665 59(4) ?
C5 H11 H12 8_656 . 8_656 89(11) ?
C5 H12 H11 11_566 . 11_566 130(12) ?
C4 H13 C6 14_665 . 3_655 104(5) ?
C4 H13 C6 14_665 . 4_565 130(4) ?
C4 H13 C6 14_665 . 13_555 130(16) ?
C4 H13 C6 14_665 . 14_665 119(4) ?
C4 H13 H13 14_665 . 15_565 118(4) ?
C4 H13 H13 14_665 . 16_655 90(5) ?
C4 H13 H14 14_665 . 4_565 101(4) ?
C6 H13 C6 3_655 . 4_565 76(5) ?
C6 H13 C6 3_655 . 13_555 33(11) ?
C6 H13 C6 3_655 . 14_665 39(3) ?
C6 H13 H13 3_655 . 15_565 80(4) ?
C6 H13 H13 3_655 . 16_655 14(3) ?
C6 H13 H14 3_655 . 4_565 153(3) ?
C6 H13 C6 4_565 . 13_555 75(13) ?
C6 H13 C6 4_565 . 14_665 38(4) ?
C6 H13 H13 4_565 . 15_565 12(2) ?
C6 H13 H13 4_565 . 16_655 88(6) ?
C6 H13 H14 4_565 . 4_565 95(6) ?
C6 H13 C6 13_555 . 14_665 51(12) ?
C6 H13 H13 13_555 . 15_565 84(13) ?
C6 H13 H13 13_555 . 16_655 43(12) ?
C6 H13 H14 13_555 . 4_565 121(11) ?
C6 H13 H13 14_665 . 15_565 41(3) ?
C6 H13 H13 14_665 . 16_655 50(4) ?
C6 H13 H14 14_665 . 4_565 132(5) ?
H13 H13 H13 15_565 . 16_655 90(5) ?
H13 H13 H14 15_565 . 4_565 97(6) ?
H13 H13 H14 16_655 . 4_565 161(4) ?
C6 H14 H9 15_565 . 16_655 93(4) ?
C6 H14 H13 15_565 . 4_565 9.6(16) ?
C6 H14 H14 15_565 . 14_665 99(5) ?
C6 H14 H15 15_565 . 15_565 82(5) ?
H9 H14 H13 16_655 . 4_565 90(4) ?
H9 H14 H14 16_655 . 14_665 116(6) ?
H9 H14 H15 16_655 . 15_565 50(4) ?
H13 H14 H14 4_565 . 14_665 108(6) ?
H13 H14 H15 4_565 . 15_565 73(4) ?
H14 H14 H15 14_665 . 15_565 166(8) ?
C4 H15 H8 2_665 . 15_565 106(5) ?
C4 H15 H9 2_665 . 2_665 102(6) ?
C4 H15 H14 2_665 . 16_655 111(6) ?
H8 H15 H9 15_565 . 2_665 143(8) ?
H8 H15 H14 15_565 . 16_655 119(7) ?
H9 H15 H14 2_665 . 16_655 71(4) ?


####################################################################### 
# 
# 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_DNL_6_ECyA
_database_code_depnum_ccdc_archive 'CCDC 1847068'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            DNL-6-ECyA
_chemical_formula_moiety         'C14.40 H32.30 Al7.03 N1.80 O32 P5.33 Si3.63'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C14.40 H32.30 Al7.03 N1.80 O32 P5.33 Si3.63'
_chemical_formula_weight         1199.71
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.15030(10)
_cell_length_b                   15.15030(10)
_cell_length_c                   15.15030(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3477.47(4)

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            3

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.928
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0207
_pd_proc_ls_prof_wR_factor       0.0307
_pd_proc_ls_prof_wR_expected     0.0153
_refine_ls_goodness_of_fit_all   2.005
_refine_ls_R_I_factor            0.0321


_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         ?
_refine_ls_number_parameters     53
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1038(2) 0.3962(2) Uiso 0.00479(19) 24 0.8792 d . . .
Si1 Si 0.25 0.1038(2) 0.3962(2) Uiso 0.00479(19) 24 0.1208 d . . .
P1 P 0.75 0.8967(2) 0.6033(2) Uiso 0.0058(2) 24 0.6667 d . . .
Si2 Si 0.75 0.8967(2) 0.6033(2) Uiso 0.0058(2) 24 0.3333 d . . .
O1 O 0.3398(2) 0.12859(14) 0.3272(2) Uiso 0.0096(4) 48 1 d . . .
O2 O 0.27963(14) 0.11956(13) 0.5083(3) Uiso 0.0096(4) 48 1 d . . .
N1 N 0.5234(10) 2.4803(10) 2.2033(5) Uiso 0.0239(9) 48 0.1125 d . . .
C1 C 0.5287(14) 2.5631(10) 2.2525(6) Uiso 0.0239(9) 48 0.1125 d . . .
C2 C 0.4375(16) 2.5873(14) 2.2891(10) Uiso 0.0239(9) 48 0.1125 d . . .
C3 C 0.5968(15) 2.5546(13) 2.3268(6) Uiso 0.0239(9) 48 0.1125 d . . .
C4 C 0.441(2) 2.6709(16) 2.3452(13) Uiso 0.0239(9) 48 0.1125 d . . .
C5 C 0.601(2) 2.6384(14) 2.3829(9) Uiso 0.0239(9) 48 0.1125 d . . .
C6 C 0.510(3) 2.6631(15) 2.4189(10) Uiso 0.0239(9) 48 0.1125 d . . .
C7 C 0.4615(11) 2.4880(12) 2.1303(6) Uiso 0.0239(9) 48 0.1125 d . . .
C8 C 0.5096(14) 2.4935(13) 2.0424(5) Uiso 0.0360(14) 48 0.1125 d . . .
H1 H 0.5006(12) 2.4254(11) 2.2495(5) Uiso 0.0360(14) 48 0.1062 d . . .
H2 H 0.5913(10) 2.4630(12) 2.1759(6) Uiso 0.0360(14) 48 0.1125 d . . .
H3 H 0.5510(17) 2.6176(10) 2.2056(8) Uiso 0.0360(14) 48 0.1125 d . . .
H4 H 0.4120(14) 2.5304(17) 2.3312(9) Uiso 0.0360(14) 48 0.1125 d . . .
H5 H 0.3899(16) 2.5990(17) 2.2320(12) Uiso 0.0360(14) 48 0.1125 d . . .
H6 H 0.6646(13) 2.5419(17) 2.2969(9) Uiso 0.0360(14) 48 0.1125 d . . .
H7 H 0.5782(14) 2.4969(13) 2.3714(5) Uiso 0.0360(14) 48 0.1125 d . . .
H8 H 0.374(3) 2.683(2) 2.3756(16) Uiso 0.0360(14) 48 0.1125 d . . .
H9 H 0.460(3) 2.7295(13) 2.3017(15) Uiso 0.0360(14) 48 0.1125 d . . .
H10 H 0.627(3) 2.6950(15) 2.3408(11) Uiso 0.0360(14) 48 0.1125 d . . .
H11 H 0.647(2) 2.6275(18) 2.4411(9) Uiso 0.0360(14) 48 0.1125 d . . .
H12 H 0.515(3) 2.7289(16) 2.4550(13) Uiso 0.0360(14) 48 0.1125 d . . .
H13 H 0.487(2) 2.6102(18) 2.4671(9) Uiso 0.0360(14) 48 0.1125 d . . .
H14 H 0.4199(13) 2.5499(14) 2.1396(9) Uiso 0.0360(14) 48 0.1125 d . . .
H15 H 0.4164(12) 2.4278(14) 2.1292(7) Uiso 0.0360(14) 48 0.1125 d . . .
H16 H 0.4799(17) 2.5488(14) 2.0010(7) Uiso 0.0360(14) 48 0.1125 d . . .
H17 H 0.5025(17) 2.4281(14) 2.0058(5) Uiso 0.0360(14) 48 0.1125 d . . .
H18 H 0.5825(13) 2.5076(14) 2.0546(6) Uiso 0.0360(14) 48 0.1125 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.503(4) ?
P1 O1 . 24_666 1.503(4) ?
P1 O2 . 2_665 1.528(5) ?
P1 O2 . 44_565 1.528(5) ?
Si2 O1 . 29_555 1.503(4) ?
Si2 O1 . 24_666 1.503(4) ?
Si2 O2 . 2_665 1.528(5) ?
Si2 O2 . 44_565 1.528(5) ?
N1 N1 . 2_6*5 0.93(2) ?
N1 N1 . 15_385 0.66(2) ?
N1 N1 . 16_875 0.66(2) ?
N1 C1 . . 1.461(19) ?
N1 C1 . 2_6*5 1.27(2) ?
N1 C1 . 15_385 0.967(17) ?
N1 C7 . . 1.455(17) ?
N1 C7 . 2_6*5 1.227(15) ?
N1 C7 . 15_385 1.513(18) ?
N1 C7 . 16_875 1.155(13) ?
C1 C1 . 15_385 1.49(3) ?
C1 C1 . 16_875 1.49(3) ?
C1 C2 . . 1.53(3) ?
C1 C2 . 15_385 1.05(3) ?
C1 C3 . . 1.53(2) ?
C1 C6 . 19_6** 1.43(3) ?
C1 H1 . 2_6*5 0.48(3) ?
C1 H12 . 8_87* 0.82(4) ?
C1 H12 . 19_6** 0.77(5) ?
C2 C3 . 16_875 0.601(19) ?
C2 C4 . . 1.53(3) ?
C2 C5 . 19_6** 1.32(3) ?
C2 C6 . 19_6** 1.08(4) ?
C2 H12 . 19_6** 1.00(4) ?
C3 C4 . 15_385 1.16(3) ?
C3 C5 . . 1.53(3) ?
C3 C5 . 8_87* 0.93(3) ?
C3 C6 . 8_87* 0.73(5) ?
C3 H11 . 11_3*8 0.61(3) ?
C4 C5 . 19_6** 1.06(3) ?
C4 C5 . 21_358 1.30(3) ?
C4 C6 . . 1.53(4) ?
C4 C6 . 19_6** 1.55(4) ?
C4 H6 . 16_875 0.78(3) ?
C4 H11 . 21_358 0.67(4) ?
C5 C5 . 8_87* 0.70(3) ?
C5 C5 . 11_3*8 0.70(3) ?
C5 C6 . . 1.53(5) ?
C5 H8 . 23_857 0.77(4) ?
C5 H11 . 8_87* 0.67(3) ?
C6 H4 . 12_8*7 0.63(5) ?
C6 H7 . 11_3*8 0.56(3) ?
C7 C7 . 2_6*5 1.22(2) ?
C7 C7 . 15_385 0.86(2) ?
C7 C7 . 16_875 0.86(2) ?
C7 C8 . . 1.520(17) ?
C7 C8 . 2_6*5 1.430(15) ?
C7 C8 . 15_385 1.418(14) ?
C7 C8 . 16_875 1.531(17) ?
C8 C8 . 2_6*5 0.35(3) ?
C8 C8 . 3_659 1.317(12) ?
C8 C8 . 4_5*9 1.300(11) ?
C8 C8 . 13_379 1.330(13) ?
C8 C8 . 14_889 1.286(11) ?
C8 C8 . 15_385 0.25(3) ?
C8 C8 . 16_875 0.25(3) ?
C8 H16 . 2_6*5 0.91(2) ?
C8 H16 . 4_5*9 1.02(2) ?
C8 H16 . 13_379 0.91(2) ?
C8 H16 . 15_385 0.95(2) ?
H1 H12 . 17_55* 0.60(3) ?
H2 H3 . 15_385 0.64(2) ?
H2 H14 . 2_6*5 0.608(19) ?
H3 H5 . 15_385 0.84(3) ?
H4 H7 . 2_6*5 0.75(2) ?
H7 H13 . 8_87* 0.76(3) ?
H8 H10 . 21_358 0.54(5) ?
H13 H13 . 21_358 0.76(3) ?
H13 H13 . 23_857 0.76(3) ?
H14 H15 . 15_385 0.55(3) ?
H16 H16 . 3_659 0.61(4) ?
H16 H16 . 14_889 0.62(3) ?
H16 H17 . 2_6*5 0.45(3) ?
H16 H17 . 4_5*9 0.50(3) ?
H17 H17 . 3_659 0.191(17) ?
H17 H18 . 14_889 0.942(14) ?
H17 H18 . 15_385 0.761(13) ?

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













Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 108.3(2) ?
O1 P1 O2 29_555 . 2_665 112.1(2) ?
O1 P1 O2 29_555 . 44_565 105.70(17) ?
O1 P1 O2 24_666 . 2_665 105.70(17) ?
O1 P1 O2 24_666 . 44_565 112.1(2) ?
O2 P1 O2 2_665 . 44_565 113.0(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 108.3(2) ?
O1 Si2 O2 29_555 . 2_665 112.1(2) ?
O1 Si2 O2 29_555 . 44_565 105.70(17) ?
O1 Si2 O2 24_666 . 2_665 105.70(17) ?
O1 Si2 O2 24_666 . 44_565 112.1(2) ?
O2 Si2 O2 2_665 . 44_565 113.0(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
C1 N1 C7 . . . 110.8(14) ?
N1 C1 C2 . . . 109.9(16) ?
N1 C1 C3 . . . 109.8(14) ?
C2 C1 C3 . . . 111.2(11) ?
C1 C2 C4 . . . 111.6(19) ?
C2 C4 C6 . . . 111(2) ?
C3 C5 C6 . . . 111(2) ?
C4 C6 C5 . . . 111.9(16) ?
N1 C7 C8 . . . 111.2(14) ?


####################################################################### 
# 
# 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_DNL_6_MEA
_database_code_depnum_ccdc_archive 'CCDC 1847057'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C4.60 H14.87 Al3.77 N1.53 O18.84 P2.70 Si1.53'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C4.60 H14.87 Al3.77 N1.53 O18.84 P2.70 Si1.53'
_chemical_formula_weight         621.48
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 4 3 2'
_symmetry_space_group_name_Hall  ' 	I 4 2 3'
_symmetry_Int_Tables_number      211


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 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,-z
14 -y,-x,-z
15 y,-x,z
16 -y,x,z
17 x,z,-y
18 -x,z,y
19 -x,-z,-y
20 x,-z,y
21 z,y,-x
22 z,-y,x
23 -z,y,x
24 -z,-y,-x
25 x+1/2,y+1/2,z+1/2
26 -x+1/2,-y+1/2,z+1/2
27 -x+1/2,y+1/2,-z+1/2
28 x+1/2,-y+1/2,-z+1/2
29 z+1/2,x+1/2,y+1/2
30 z+1/2,-x+1/2,-y+1/2
31 -z+1/2,-x+1/2,y+1/2
32 -z+1/2,x+1/2,-y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,z+1/2,-x+1/2
35 y+1/2,-z+1/2,-x+1/2
36 -y+1/2,-z+1/2,x+1/2
37 y+1/2,x+1/2,-z+1/2
38 -y+1/2,-x+1/2,-z+1/2
39 y+1/2,-x+1/2,z+1/2
40 -y+1/2,x+1/2,z+1/2
41 x+1/2,z+1/2,-y+1/2
42 -x+1/2,z+1/2,y+1/2
43 -x+1/2,-z+1/2,-y+1/2
44 x+1/2,-z+1/2,y+1/2
45 z+1/2,y+1/2,-x+1/2
46 z+1/2,-y+1/2,x+1/2
47 -z+1/2,y+1/2,x+1/2
48 -z+1/2,-y+1/2,-x+1/2

_cell_length_a                   15.1700(2)
_cell_length_b                   15.1700(2)
_cell_length_c                   15.1700(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3491.06(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            6

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.005
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_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        0.0397
_pd_proc_ls_prof_wR_factor       0.0590
_pd_proc_ls_prof_wR_expected     0.0141
_refine_ls_goodness_of_fit_all   4.172
_refine_ls_R_I_factor            0.0445

_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         ?
_refine_ls_number_parameters     58
_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          ?
_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 0.0033 0.0016 '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 0.0645 0.0514 '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'
P 0.1023 0.0942 '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'

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 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
Al1 Al 0.25 0.1042(2) 0.3958(2) Uiso 0.0075(3) 24 0.9417 d . . .
Si1 Si 0.25 0.1042(2) 0.3958(2) Uiso 0.0075(3) 24 0.0583 d . . .
P1 P 0.75 0.8980(2) 0.6020(2) Uiso 0.0090(4) 24 0.675 d . . .
Si2 Si 0.75 0.8980(2) 0.6020(2) Uiso 0.0090(4) 24 0.325 d . . .
O1 O 0.3389(3) 0.12986(17) 0.3292(3) Uiso 0.0149(6) 48 1 d . . .
O2 O 0.27857(15) 0.11794(15) 0.5049(5) Uiso 0.0149(6) 48 1 d . . .
Ow1 O 0.5855(10) -0.3062(8) -0.3565(8) Uiso 0.223(9) 48 0.3550(14) d . . .
H1 H -0.530(4) -2.174(4) -0.393(3) Uiso 0.120(6) 48 0.1333 d . . .
H2 H -0.424(4) -2.246(4) -0.478(8) Uiso 0.120(6) 48 0.1917 d . . .
H3 H -0.469(7) -2.202(5) -0.583(5) Uiso 0.120(6) 48 0.1917 d . . .
H4 H -0.512(9) -2.3670(13) -0.490(11) Uiso 0.120(6) 48 0.1917 d . . .
H5 H -0.552(11) -2.326(7) -0.598(9) Uiso 0.120(6) 48 0.1917 d . . .
H6 H -0.612(6) -2.296(4) -0.495(8) Uiso 0.120(6) 48 0.1917 d . . .
H7 H -0.481(5) -2.065(4) -0.556(6) Uiso 0.120(6) 48 0.1917 d . . .
H8 H -0.429(5) -2.068(4) -0.445(7) Uiso 0.120(6) 48 0.1917 d . . .
H9 H -0.540(6) -2.0191(7) -0.459(8) Uiso 0.120(6) 48 0.1917 d . . .
H10 H -0.605(3) -2.157(3) -0.488(4) Uiso 0.120(6) 48 0.1917 d . . .
N1 N -0.533(3) -2.1590(7) -0.466(3) Uiso 0.080(4) 48 0.1917 d . . .
C1 C -0.487(5) -2.228(2) -0.515(5) Uiso 0.080(4) 48 0.1917 d . . .
C2 C -0.544(8) -2.309(3) -0.525(8) Uiso 0.080(4) 48 0.1917 d . . .
C3 C -0.493(4) -2.0729(14) -0.482(5) Uiso 0.080(4) 48 0.1917 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
Al1 Si1 . . 0 ?
P1 Si2 . . 0 ?
P1 O1 . 29_555 1.558(5) ?
P1 O1 . 24_666 1.558(5) ?
P1 O2 . 2_665 1.554(8) ?
P1 O2 . 44_565 1.554(8) ?
Si2 O1 . 29_555 1.558(5) ?
Si2 O1 . 24_666 1.558(5) ?
Si2 O2 . 2_665 1.554(8) ?
Si2 O2 . 44_565 1.554(8) ?
Ow1 H5 . 3_574 0.91(14) ?
H1 H3 . 3_454 0.56(9) ?
H1 H10 . 21_554 0.69(8) ?
H2 H3 . 23_455 0.69(10) ?
H2 C1 . 23_455 0.97(10) ?
H4 H4 . 3_454 0.5(2) ?
H4 H4 . 21_554 0.3(2) ?
H4 H4 . 23_455 0.3(2) ?
H4 C2 . 21_554 1.04(12) ?
H5 H6 . 23_455 0.87(18) ?
H7 H8 . 21_554 0.59(13) ?
H7 H9 . 3_454 0.80(8) ?
H7 C3 . 3_454 0.71(11) ?
H7 C3 . 21_554 0.75(11) ?
H8 H9 . 21_554 0.90(10) ?
H9 H9 . 24_414 0.580(16) ?
H9 C3 . 23_455 1.02(8) ?
N1 N1 . 3_454 1.44(6) ?
N1 N1 . 21_554 1.02(6) ?
N1 N1 . 23_455 1.02(6) ?
N1 C1 . . 1.46(7) ?
N1 C1 . 3_454 1.13(4) ?
N1 C1 . 21_554 1.30(6) ?
N1 C1 . 23_455 1.31(6) ?
N1 C3 . . 1.46(4) ?
N1 C3 . 23_455 1.39(3) ?
C1 C1 . 3_454 0.60(11) ?
C1 C1 . 21_554 0.43(11) ?
C1 C1 . 23_455 0.43(11) ?
C1 C2 . . 1.51(9) ?
C1 C2 . 3_454 1.45(9) ?
C1 C2 . 23_455 1.32(7) ?
C2 C2 . 3_454 1.54(17) ?
C2 C2 . 21_554 1.09(17) ?
C2 C2 . 23_455 1.09(17) ?
C3 C3 . 3_454 0.59(10) ?
C3 C3 . 21_554 0.41(10) ?
C3 C3 . 23_455 0.41(10) ?

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

Si2 P1 O1 . . 29_555 0 ?
Si2 P1 O1 . . 24_666 0 ?
Si2 P1 O2 . . 2_665 0 ?
Si2 P1 O2 . . 44_565 0 ?
O1 P1 O1 29_555 . 24_666 106.4(3) ?
O1 P1 O2 29_555 . 2_665 112.5(2) ?
O1 P1 O2 29_555 . 44_565 106.7(2) ?
O1 P1 O2 24_666 . 2_665 106.7(2) ?
O1 P1 O2 24_666 . 44_565 112.5(2) ?
O2 P1 O2 2_665 . 44_565 111.9(2) ?
P1 Si2 O1 . . 29_555 0 ?
P1 Si2 O1 . . 24_666 0 ?
P1 Si2 O2 . . 2_665 0 ?
P1 Si2 O2 . . 44_565 0 ?
O1 Si2 O1 29_555 . 24_666 106.4(3) ?
O1 Si2 O2 29_555 . 2_665 112.5(2) ?
O1 Si2 O2 29_555 . 44_565 106.7(2) ?
O1 Si2 O2 24_666 . 2_665 106.7(2) ?
O1 Si2 O2 24_666 . 44_565 112.5(2) ?
O2 Si2 O2 2_665 . 44_565 111.9(2) ?
P1 O1 Si2 33_444 . 33_444 0.0(5) ?
P1 O2 Si2 2_665 . 2_665 0.0(5) ?
H3 H1 H10 3_454 . 21_554 106(14) ?
H3 H2 C1 23_455 . 23_455 84(9) ?
H1 H3 H2 3_454 . 21_554 146(17) ?
H4 H4 C2 3_454 . 21_554 118(13) ?
H4 H4 H4 21_554 . 23_455 90(50) ?
H4 H4 C2 21_554 . 21_554 100(20) ?
H4 H4 C2 23_455 . 21_554 121(13) ?
Ow1 H5 H6 3_534 . 23_455 96(14) ?
H8 H7 H9 21_554 . 3_454 79(12) ?
H8 H7 C3 21_554 . 3_454 144(16) ?
H8 H7 C3 21_554 . 21_554 113(15) ?
H9 H7 C3 3_454 . 3_454 98(13) ?
H9 H7 C3 3_454 . 21_554 82(12) ?
C3 H7 C3 3_454 . 21_554 33(9) ?
H7 H8 H9 23_455 . 21_554 61(11) ?
H7 H9 H8 3_454 . 23_455 40(9) ?
H7 H9 H9 3_454 . 24_414 150(20) ?
H7 H9 C3 3_454 . 23_455 47(8) ?
H8 H9 H9 23_455 . 24_414 150(20) ?
H8 H9 C3 23_455 . 23_455 71(6) ?
H9 H9 C3 24_414 . 23_455 143(19) ?
N1 N1 N1 3_454 . 21_554 45(4) ?
N1 N1 N1 3_454 . 23_455 45(4) ?
N1 N1 C1 3_454 . . 46(3) ?
N1 N1 C1 3_454 . 3_454 68(4) ?
N1 N1 C1 3_454 . 21_554 57(3) ?
N1 N1 C1 3_454 . 23_455 56(3) ?
N1 N1 C3 3_454 . . 66(3) ?
N1 N1 C3 3_454 . 23_455 71(3) ?
N1 N1 N1 21_554 . 23_455 90(5) ?
N1 N1 C1 21_554 . . 61(4) ?
N1 N1 C1 21_554 . 3_454 74(4) ?
N1 N1 C1 21_554 . 21_554 77(4) ?
N1 N1 C1 21_554 . 23_455 56(3) ?
N1 N1 C3 21_554 . . 65(3) ?
N1 N1 C3 21_554 . 23_455 80(4) ?
N1 N1 C1 23_455 . . 60(4) ?
N1 N1 C1 23_455 . 3_454 75(5) ?
N1 N1 C1 23_455 . 21_554 57(4) ?
N1 N1 C1 23_455 . 23_455 76(4) ?
N1 N1 C3 23_455 . . 81(4) ?
N1 N1 C3 23_455 . 23_455 73(3) ?
C1 N1 C1 . . 3_454 23(4) ?
C1 N1 C1 . . 21_554 16(4) ?
C1 N1 C1 . . 23_455 17(4) ?
C1 N1 C3 . . . 111(4) ?
C1 N1 C3 . . 23_455 116(5) ?
C1 N1 C1 3_454 . 21_554 19(5) ?
C1 N1 C1 3_454 . 23_455 18(5) ?
C1 N1 C3 3_454 . . 133(6) ?
C1 N1 C3 3_454 . 23_455 139(6) ?
C1 N1 C1 21_554 . 23_455 27(5) ?
C1 N1 C3 21_554 . . 123(5) ?
C1 N1 C3 21_554 . 23_455 124(5) ?
C1 N1 C3 23_455 . . 116(5) ?
C1 N1 C3 23_455 . 23_455 126(5) ?
C3 N1 C3 . . 23_455 16(4) ?
H2 C1 N1 21_554 . . 139(8) ?
H2 C1 N1 21_554 . 3_454 89(7) ?
H2 C1 N1 21_554 . 21_554 136(7) ?
H2 C1 N1 21_554 . 23_455 96(7) ?
H2 C1 C1 21_554 . 3_454 144(14) ?
H2 C1 C1 21_554 . 21_554 102(17) ?
H2 C1 C1 21_554 . 23_455 160(13) ?
H2 C1 C2 21_554 . . 76(8) ?
H2 C1 C2 21_554 . 3_454 97(7) ?
H2 C1 C2 21_554 . 23_455 53(7) ?
N1 C1 N1 . . 3_454 66(3) ?
N1 C1 N1 . . 21_554 43(3) ?
N1 C1 N1 . . 23_455 43(3) ?
N1 C1 C1 . . 3_454 46(4) ?
N1 C1 C1 . . 21_554 59(9) ?
N1 C1 C1 . . 23_455 62(10) ?
N1 C1 C2 . . . 111(7) ?
N1 C1 C2 . . 3_454 123(7) ?
N1 C1 C2 . . 23_455 155(8) ?
N1 C1 N1 3_454 . 21_554 48(3) ?
N1 C1 N1 3_454 . 23_455 49(3) ?
N1 C1 C1 3_454 . 3_454 112(6) ?
N1 C1 C1 3_454 . 21_554 107(8) ?
N1 C1 C1 3_454 . 23_455 104(8) ?
N1 C1 C2 3_454 . . 152(8) ?
N1 C1 C2 3_454 . 3_454 144(8) ?
N1 C1 C2 3_454 . 23_455 138(9) ?
N1 C1 N1 21_554 . 23_455 67(3) ?
N1 C1 C1 21_554 . 3_454 75(7) ?
N1 C1 C1 21_554 . 21_554 102(11) ?
N1 C1 C1 21_554 . 23_455 55(7) ?
N1 C1 C2 21_554 . . 147(8) ?
N1 C1 C2 21_554 . 3_454 111(7) ?
N1 C1 C2 21_554 . 23_455 153(8) ?
N1 C1 C1 23_455 . 3_454 78(7) ?
N1 C1 C1 23_455 . 21_554 58(7) ?
N1 C1 C1 23_455 . 23_455 104(10) ?
N1 C1 C2 23_455 . . 109(7) ?
N1 C1 C2 23_455 . 3_454 162(8) ?
N1 C1 C2 23_455 . 23_455 139(8) ?
C1 C1 C1 3_454 . 21_554 45(14) ?
C1 C1 C1 3_454 . 23_455 45(14) ?
C1 C1 C2 3_454 . . 73(8) ?
C1 C1 C2 3_454 . 3_454 84(8) ?
C1 C1 C2 3_454 . 23_455 110(7) ?
C1 C1 C1 21_554 . 23_455 90(20) ?
C1 C1 C2 21_554 . . 56(7) ?
C1 C1 C2 21_554 . 3_454 107(10) ?
C1 C1 C2 21_554 . 23_455 99(10) ?
C1 C1 C2 23_455 . . 98(11) ?
C1 C1 C2 23_455 . 3_454 64(9) ?
C1 C1 C2 23_455 . 23_455 109(9) ?
C2 C1 C2 . . 3_454 62(6) ?
C2 C1 C2 . . 23_455 45(7) ?
C2 C1 C2 3_454 . 23_455 46(7) ?
H4 C2 C1 23_455 . . 113(12) ?
H4 C2 C1 23_455 . 3_454 119(13) ?
H4 C2 C1 23_455 . 21_554 127(13) ?
H4 C2 C2 23_455 . 3_454 58(10) ?
H4 C2 C2 23_455 . 21_554 72(11) ?
H4 C2 C2 23_455 . 23_455 65(11) ?
C1 C2 C1 . . 3_454 23(4) ?
C1 C2 C1 . . 21_554 15(4) ?
C1 C2 C2 . . 3_454 57(5) ?
C1 C2 C2 . . 21_554 76(7) ?
C1 C2 C2 . . 23_455 58(6) ?
C1 C2 C1 3_454 . 21_554 17(4) ?
C1 C2 C2 3_454 . 3_454 61(5) ?
C1 C2 C2 3_454 . 21_554 61(6) ?
C1 C2 C2 3_454 . 23_455 78(7) ?
C1 C2 C2 21_554 . 3_454 69(6) ?
C1 C2 C2 21_554 . 21_554 77(7) ?
C1 C2 C2 21_554 . 23_455 73(7) ?
C2 C2 C2 3_454 . 21_554 45(9) ?
C2 C2 C2 3_454 . 23_455 45(9) ?
C2 C2 C2 21_554 . 23_455 90(13) ?
H7 C3 H7 3_454 . 23_455 120(13) ?
H7 C3 H9 3_454 . 21_554 83(9) ?
H7 C3 N1 3_454 . . 78(6) ?
H7 C3 N1 3_454 . 21_554 101(7) ?
H7 C3 C3 3_454 . 3_454 124(13) ?
H7 C3 C3 3_454 . 21_554 166(15) ?
H7 C3 C3 3_454 . 23_455 80(14) ?
H7 C3 H9 23_455 . 21_554 51(8) ?
H7 C3 N1 23_455 . . 123(6) ?
H7 C3 N1 23_455 . 21_554 82(6) ?
H7 C3 C3 23_455 . 3_454 112(13) ?
H7 C3 C3 23_455 . 21_554 68(14) ?
H7 C3 C3 23_455 . 23_455 156(18) ?
H9 C3 N1 21_554 . . 150(8) ?
H9 C3 N1 21_554 . 21_554 123(8) ?
H9 C3 C3 21_554 . 3_454 119(8) ?
H9 C3 C3 21_554 . 21_554 95(11) ?
H9 C3 C3 21_554 . 23_455 126(8) ?
N1 C3 N1 . . 21_554 42(3) ?
N1 C3 C3 . . 3_454 90(6) ?
N1 C3 C3 . . 21_554 109(7) ?
N1 C3 C3 . . 23_455 72(6) ?
N1 C3 C3 21_554 . 3_454 105(5) ?
N1 C3 C3 21_554 . 21_554 92(7) ?
N1 C3 C3 21_554 . 23_455 110(5) ?
C3 C3 C3 3_454 . 21_554 45(14) ?
C3 C3 C3 3_454 . 23_455 45(13) ?
C3 C3 C3 21_554 . 23_455 90(20) ?


