# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PRL67207_12_6TNS_250_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332025'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-11T17:45|PRL67207_12_6TNS_250_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-11T17:45|PRL67207_12_6TNS_250_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================
_diffrn_measurement_pressure     136000
_diffrn_ambient_temperature      250
# 8. Phase information from GSAS

_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   11.560(4)
_cell_length_b                   11.0812(33)
_cell_length_c                   10.784(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1381.4(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2061(18) 0.0347(20) 0.2471(23) 1.0 Uiso 0.027(5) 8
C C1 0.2636(22) 0.1262(21) 0.3255(24) 1.0 Uiso 0.027(5) 8
C C2 0.2947(23) -0.0412(24) 0.1854(27) 1.0 Uiso 0.027(5) 8
C C3 0.1309(20) -0.0357(23) 0.3306(27) 1.0 Uiso 0.027(5) 8
D D1 0.323(4) 0.174(4) 0.268(4) 1.0 Uiso 0.039(5) 8
D D2 0.208(4) 0.184(4) 0.365(4) 1.0 Uiso 0.039(5) 8
D D3 0.318(4) 0.083(4) 0.400(4) 1.0 Uiso 0.039(5) 8
D D4 0.348(4) 0.0076(34) 0.132(4) 1.0 Uiso 0.039(5) 8
D D5 0.247(4) -0.110(4) 0.126(4) 1.0 Uiso 0.039(5) 8
D D6 0.344(4) -0.086(4) 0.264(4) 1.0 Uiso 0.039(5) 8
D D7 0.180(4) -0.0776(33) 0.395(5) 1.0 Uiso 0.039(5) 8
D D8 0.072(4) 0.024(4) 0.378(4) 1.0 Uiso 0.039(5) 8
D D9 0.086(4) -0.1025(31) 0.276(4) 1.0 Uiso 0.039(5) 8
I I 0.091(4) 0.138(4) 0.100(4) 1.0 Uiso 0.024(6) 8
Cl Cl -0.0352(29) 0.2464(25) -0.0596(23) 1.0 Uiso 0.024(6) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.479(9) . 1_555 N
N C2 1.482(9) . 1_555 N
N C3 1.476(9) . 1_555 N
N D7 2.04(5) . 1_555 N
N I 2.36(5) . 1_555 N
C1 N 1.479(9) . 1_555 N
C1 D1 1.07(5) . 1_555 N
C1 D2 1.00(5) . 1_555 N
C1 D3 1.12(5) . 1_555 N
C2 N 1.482(9) . 1_555 N
C2 D4 1.01(5) . 1_555 N
C2 D5 1.14(5) . 1_555 N
C2 D6 1.14(5) . 1_555 N
C3 N 1.476(9) . 1_555 N
C3 D7 1.01(6) . 1_555 N
C3 D8 1.08(5) . 1_555 N
C3 D9 1.08(5) . 1_555 N
D1 C1 1.07(5) . 1_555 N
D1 D2 1.70(6) . 1_555 N
D1 D3 1.75(5) . 1_555 N
D2 C1 1.00(5) . 1_555 N
D2 D1 1.70(6) . 1_555 N
D2 D3 1.73(6) . 1_555 N
D3 C1 1.12(5) . 1_555 N
D3 D1 1.75(5) . 1_555 N
D3 D2 1.73(6) . 1_555 N
D4 C2 1.01(5) . 1_555 N
D4 D5 1.75(5) . 1_555 N
D4 D6 1.77(6) . 1_555 N
D5 C2 1.14(5) . 1_555 N
D5 D4 1.75(5) . 1_555 N
D5 D6 1.89(6) . 1_555 N
D6 C2 1.14(5) . 1_555 N
D6 D4 1.77(6) . 1_555 N
D6 D5 1.89(6) . 1_555 N
D7 N 2.04(5) . 1_555 N
D7 C3 1.01(6) . 1_555 N
D7 D8 1.69(6) . 1_555 N
D7 D9 1.71(5) . 1_555 N
D8 C3 1.08(5) . 1_555 N
D8 D7 1.69(6) . 1_555 N
D8 D9 1.79(6) . 1_555 N
D9 C3 1.08(5) . 1_555 N
D9 D7 1.71(5) . 1_555 N
D9 D8 1.79(6) . 1_555 N
I N 2.36(5) . 1_555 N
I Cl 2.56(4) . 1_555 N
Cl I 2.56(4) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 109.6(20) 1_555 . 1_555 N
C1 N C3 106.2(19) 1_555 . 1_555 N
C1 N I 107.8(19) 1_555 . 1_555 N
C2 N C3 112.4(21) 1_555 . 1_555 N
C2 N I 111.1(19) 1_555 . 1_555 N
C3 N I 109.5(18) 1_555 . 1_555 N
N C1 D1 107.2(25) 1_555 . 1_555 N
N C1 D2 113.1(25) 1_555 . 1_555 N
N C1 D3 111.6(25) 1_555 . 1_555 N
D1 C1 D2 110.1(27) 1_555 . 1_555 N
D1 C1 D3 105.6(27) 1_555 . 1_555 N
D2 C1 D3 109.0(27) 1_555 . 1_555 N
N C2 D4 112.3(25) 1_555 . 1_555 N
N C2 D5 107.3(24) 1_555 . 1_555 N
N C2 D6 104.7(24) 1_555 . 1_555 N
D4 C2 D5 109.4(26) 1_555 . 1_555 N
D4 C2 D6 110.9(26) 1_555 . 1_555 N
D5 C2 D6 112.0(27) 1_555 . 1_555 N
N C3 D7 109.4(25) 1_555 . 1_555 N
N C3 D8 109.9(24) 1_555 . 1_555 N
N C3 D9 108.1(25) 1_555 . 1_555 N
D7 C3 D8 108.1(27) 1_555 . 1_555 N
D7 C3 D9 109.5(27) 1_555 . 1_555 N
D8 C3 D9 111.8(26) 1_555 . 1_555 N
N I Cl 179.1(23) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67213_18_14TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332026'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:06|PRL67213_18_14TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:06|PRL67213_18_14TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     575000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   11.403(4)
_cell_length_b                   10.893(4)
_cell_length_c                   10.580(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1314.2(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2061(19) 0.0375(20) 0.2535(24) 1.0 Uiso 0.011(4) 8
C C1 0.2656(18) 0.1308(19) 0.3321(18) 1.0 Uiso 0.011(4) 8
C C2 0.2986(20) -0.0392(21) 0.1942(21) 1.0 Uiso 0.011(4) 8
C C3 0.1281(18) -0.0358(21) 0.3377(22) 1.0 Uiso 0.011(4) 8
D D1 0.318(4) 0.1870(33) 0.271(4) 1.0 Uiso 0.029(5) 8
D D2 0.204(4) 0.185(4) 0.379(4) 1.0 Uiso 0.029(5) 8
D D3 0.321(4) 0.0872(33) 0.401(4) 1.0 Uiso 0.029(5) 8
D D4 0.351(4) 0.015(4) 0.141(4) 1.0 Uiso 0.029(5) 8
D D5 0.256(4) -0.114(4) 0.129(4) 1.0 Uiso 0.029(5) 8
D D6 0.348(4) -0.082(4) 0.266(4) 1.0 Uiso 0.029(5) 8
D D7 0.179(4) -0.080(4) 0.408(4) 1.0 Uiso 0.029(5) 8
D D8 0.063(4) 0.027(4) 0.384(4) 1.0 Uiso 0.029(5) 8
D D9 0.084(4) -0.104(4) 0.282(4) 1.0 Uiso 0.029(5) 8
I I 0.085(4) 0.149(5) 0.096(4) 1.0 Uiso 0.017(7) 8
Cl Cl -0.0356(30) 0.2487(29) -0.0668(24) 1.0 Uiso 0.017(7) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.477(22) . 1_555 N
N C2 1.484(22) . 1_555 N
N C3 1.491(23) . 1_555 N
N D1 2.08(4) . 1_555 N
N D2 2.08(5) . 1_555 N
N D3 2.10(4) . 1_555 N
N D4 2.05(4) . 1_555 N
N D5 2.19(5) . 1_555 N
N D6 2.07(4) . 1_555 N
N D7 2.10(5) . 1_555 N
N D8 2.14(4) . 1_555 N
N D9 2.10(5) . 1_555 N
N I 2.48(5) . 1_555 N
C1 N 1.477(22) . 1_555 N
C1 D1 1.07(5) . 1_555 N
C1 D2 1.04(5) . 1_555 N
C1 D3 1.07(5) . 1_555 N
C1 D4 2.57(4) . 1_555 N
C1 D5 3.15(5) . 4_555 N
C1 D6 2.59(4) . 1_555 N
C1 D7 2.63(4) . 1_555 N
C1 D7 3.31(5) . 2_555 N
C1 D8 2.63(5) . 1_555 N
C1 D9 3.33(5) . 1_555 N
C1 D9 3.41(5) . 2_555 N
C2 N 1.484(22) . 1_555 N
C2 D1 2.60(4) . 1_555 N
C2 D1 3.36(4) . 2_545 N
C2 D2 3.30(5) . 1_555 N
C2 D3 2.60(4) . 1_555 N
C2 D4 1.01(5) . 1_555 N
C2 D5 1.17(6) . 1_555 N
C2 D6 1.05(5) . 1_555 N
C2 D7 2.68(4) . 1_555 N
C2 D7 3.31(5) . 4_554 N
C2 D8 3.21(5) . -4_555 N
C2 D9 2.71(5) . 1_555 N
C2 D9 3.34(5) . -4_555 N
C3 N 1.491(23) . 1_555 N
C3 D1 3.33(5) . 1_555 N
C3 D1 3.16(4) . 2_545 N
C3 D2 2.59(4) . 1_555 N
C3 D3 2.66(4) . 1_555 N
C3 D4 3.33(6) . 1_555 N
C3 D4 3.23(5) . 4_555 N
C3 D4 3.22(5) . -4_455 N
C3 D5 2.78(5) . 1_555 N
C3 D6 2.66(4) . 1_555 N
C3 D6 3.42(5) . -4_455 N
C3 D7 1.06(5) . 1_555 N
C3 D8 1.12(5) . 1_555 N
C3 D9 1.07(5) . 1_555 N
D1 N 2.08(4) . 1_555 N
D1 C1 1.07(5) . 1_555 N
D1 C2 2.60(4) . 1_555 N
D1 C2 3.36(4) . 2_555 N
D1 C3 3.33(5) . 1_555 N
D1 C3 3.16(4) . 2_555 N
D1 D2 1.73(6) . 1_555 N
D1 D2 4.57(5) . 3_554 N
D1 D3 1.75(6) . 1_555 N
D1 D4 2.35(5) . 1_555 N
D1 D4 4.28(6) . 2_555 N
D1 D5 3.67(6) . 1_555 N
D1 D5 2.77(6) . 2_555 N
D1 D5 3.96(7) . 4_555 N
D1 D6 2.95(5) . 1_555 N
D1 D6 3.15(5) . 2_555 N
D1 D6 4.59(6) . -3_655 N
D1 D7 3.61(6) . 1_555 N
D1 D7 2.92(5) . 2_555 N
D1 D7 4.02(6) . 4_554 N
D1 D8 3.59(7) . 1_555 N
D1 D8 4.12(6) . 2_555 N
D1 D8 3.68(6) . -4_555 N
D1 D9 4.14(6) . 1_555 N
D1 D9 2.54(5) . 2_555 N
D1 D9 4.42(5) . -4_555 N
D1 I 3.26(6) . 1_555 N
D1 I 3.39(6) . -4_555 N
D1 Cl 2.82(6) . -2_555 N
D1 Cl 3.61(4) . -4_555 N
D2 N 2.08(5) . 1_555 N
D2 C1 1.04(5) . 1_555 N
D2 C2 3.30(5) . 1_555 N
D2 C3 2.59(4) . 1_555 N
D2 D1 1.73(6) . 1_555 N
D2 D1 4.57(5) . 3_555 N
D2 D3 1.71(6) . 1_555 N
D2 D3 4.40(5) . 2_555 N
D2 D4 3.54(7) . 1_555 N
D2 D4 4.43(6) . 2_555 N
D2 D4 3.58(5) . 4_555 N
D2 D4 4.44(7) . -4_455 N
D2 D5 4.23(6) . 1_555 N
D2 D5 3.47(6) . 2_555 N
D2 D5 2.79(6) . 4_555 N
D2 D6 3.54(6) . 1_555 N
D2 D6 2.87(6) . 2_555 N
D2 D6 4.28(5) . 4_555 N
D2 D7 2.92(5) . 1_555 N
D2 D7 2.90(5) . 2_555 N
D2 D8 2.35(6) . 1_555 N
D2 D8 4.58(6) . 2_555 N
D2 D8 4.57(5) . -1_556 N
D2 D9 3.57(6) . 1_555 N
D2 D9 3.49(6) . 2_555 N
D2 D9 4.36(7) . -3_555 N
D2 I 3.31(6) . 1_555 N
D2 I 3.22(7) . 3_555 N
D2 Cl 2.89(6) . 3_555 N
D2 Cl 3.64(4) . -4_555 N
D3 N 2.10(4) . 1_555 N
D3 C1 1.07(5) . 1_555 N
D3 C2 2.60(4) . 1_555 N
D3 C3 2.66(4) . 1_555 N
D3 D1 1.75(6) . 1_555 N
D3 D2 1.71(6) . 1_555 N
D3 D2 4.40(5) . 2_545 N
D3 D4 2.88(6) . 1_555 N
D3 D4 3.39(6) . 4_555 N
D3 D5 3.69(6) . 1_555 N
D3 D5 4.44(6) . 2_555 N
D3 D5 2.58(5) . 4_555 N
D3 D6 2.35(5) . 1_555 N
D3 D6 4.33(6) . 2_555 N
D3 D6 4.31(6) . 4_555 N
D3 D7 2.44(5) . 1_555 N
D3 D7 3.62(5) . 2_555 N
D3 D8 3.01(6) . 1_555 N
D3 D8 4.15(5) . -4_555 N
D3 D9 3.63(6) . 1_555 N
D3 D9 3.76(5) . 2_555 N
D3 D9 4.18(6) . 4_555 N
D3 D9 4.13(6) . -4_555 N
D3 I 3.47(7) . 4_555 N
D3 I 3.09(7) . -4_555 N
D3 Cl 2.98(5) . -4_555 N
D4 N 2.05(4) . 1_555 N
D4 C1 2.57(4) . 1_555 N
D4 C2 1.01(5) . 1_555 N
D4 C3 3.33(6) . 1_555 N
D4 C3 3.23(5) . 4_554 N
D4 C3 3.22(5) . -4_555 N
D4 D1 2.35(5) . 1_555 N
D4 D1 4.28(6) . 2_545 N
D4 D2 3.54(7) . 1_555 N
D4 D2 4.43(6) . 2_545 N
D4 D2 3.58(5) . 4_554 N
D4 D2 4.44(7) . -4_555 N
D4 D3 2.88(6) . 1_555 N
D4 D3 3.39(6) . 4_554 N
D4 D4 4.54(9) . -1_655 N
D4 D5 1.77(5) . 1_555 N
D4 D5 4.23(5) . 2_555 N
D4 D6 1.69(6) . 1_555 N
D4 D7 3.58(7) . 1_555 N
D4 D7 2.59(7) . 4_554 N
D4 D7 3.92(6) . -4_555 N
D4 D8 4.17(6) . 1_555 N
D4 D8 2.93(5) . 4_554 N
D4 D8 2.44(6) . -4_555 N
D4 D9 3.62(7) . 1_555 N
D4 D9 4.48(5) . 2_555 N
D4 D9 3.99(7) . 4_554 N
D4 D9 3.07(6) . -4_555 N
D4 I 3.39(6) . 1_555 N
D4 I 4.08(7) . 2_545 N
D4 I 4.13(6) . -4_555 N
D4 Cl 2.99(6) . -2_555 N
D5 N 2.19(5) . 1_555 N
D5 C1 3.15(5) . 4_554 N
D5 C2 1.17(6) . 1_555 N
D5 C3 2.78(5) . 1_555 N
D5 D1 3.67(6) . 1_555 N
D5 D1 2.77(6) . 2_545 N
D5 D1 3.96(7) . 4_554 N
D5 D2 4.23(6) . 1_555 N
D5 D2 3.47(6) . 2_545 N
D5 D2 2.79(6) . 4_554 N
D5 D3 3.69(6) . 1_555 N
D5 D3 4.44(6) . 2_545 N
D5 D3 2.58(5) . 4_554 N
D5 D4 1.77(5) . 1_555 N
D5 D4 4.23(5) . 2_545 N
D5 D6 1.82(6) . 1_555 N
D5 D6 4.55(4) . 4_554 N
D5 D7 3.10(6) . 1_555 N
D5 D7 4.16(7) . 3_544 N
D5 D7 3.23(7) . 4_554 N
D5 D8 3.81(7) . 1_555 N
D5 D8 3.44(6) . 4_554 N
D5 D8 3.83(6) . -4_555 N
D5 D9 2.55(6) . 1_555 N
D5 D9 3.86(6) . -4_555 N
D5 I 3.48(6) . 1_555 N
D5 I 3.17(7) . 2_545 N
D5 Cl 2.98(6) . -1_555 N
D6 N 2.07(4) . 1_555 N
D6 C1 2.59(4) . 1_555 N
D6 C2 1.05(5) . 1_555 N
D6 C3 2.66(4) . 1_555 N
D6 C3 3.42(5) . -4_555 N
D6 D1 2.95(5) . 1_555 N
D6 D1 3.15(5) . 2_545 N
D6 D1 4.59(6) . -3_645 N
D6 D2 3.54(6) . 1_555 N
D6 D2 2.87(6) . 2_545 N
D6 D2 4.28(5) . 4_554 N
D6 D3 2.35(5) . 1_555 N
D6 D3 4.33(6) . 2_545 N
D6 D3 4.31(6) . 4_554 N
D6 D4 1.69(6) . 1_555 N
D6 D5 1.82(6) . 1_555 N
D6 D5 4.55(4) . 4_555 N
D6 D7 2.44(5) . 1_555 N
D6 D7 4.19(6) . 4_554 N
D6 D7 4.20(6) . -4_555 N
D6 D8 3.67(6) . 1_555 N
D6 D8 4.56(6) . 2_545 N
D6 D8 4.21(5) . 4_554 N
D6 D8 3.16(6) . -4_555 N
D6 D9 3.02(7) . 1_555 N
D6 D9 2.75(6) . -4_555 N
D6 I 3.52(6) . 2_545 N
D6 I 3.65(6) . 4_555 N
D6 I 3.98(8) . -4_555 N
D6 Cl 3.32(5) . 4_555 N
D7 N 2.10(5) . 1_555 N
D7 C1 2.63(4) . 1_555 N
D7 C1 3.31(5) . 2_545 N
D7 C2 2.68(4) . 1_555 N
D7 C2 3.31(5) . 4_555 N
D7 C3 1.06(5) . 1_555 N
D7 D1 3.61(6) . 1_555 N
D7 D1 2.92(5) . 2_545 N
D7 D1 4.02(6) . 4_555 N
D7 D2 2.92(5) . 1_555 N
D7 D2 2.90(5) . 2_545 N
D7 D3 2.44(5) . 1_555 N
D7 D3 3.62(5) . 2_545 N
D7 D4 3.58(7) . 1_555 N
D7 D4 2.59(7) . 4_555 N
D7 D4 3.92(6) . -4_455 N
D7 D5 3.10(6) . 1_555 N
D7 D5 4.16(7) . 3_545 N
D7 D5 3.23(7) . 4_555 N
D7 D6 2.44(5) . 1_555 N
D7 D6 4.19(6) . 4_555 N
D7 D6 4.20(6) . -4_455 N
D7 D8 1.78(6) . 1_555 N
D7 D8 3.58(6) . -1_556 N
D7 D9 1.74(5) . 1_555 N
D7 I 3.42(7) . 4_555 N
D7 Cl 3.00(4) . -3_545 N
D8 N 2.14(4) . 1_555 N
D8 C1 2.63(5) . 1_555 N
D8 C2 3.21(5) . -4_455 N
D8 C3 1.12(5) . 1_555 N
D8 D1 3.59(7) . 1_555 N
D8 D1 4.12(6) . 2_545 N
D8 D1 3.68(6) . -4_455 N
D8 D2 2.35(6) . 1_555 N
D8 D2 4.58(6) . 2_545 N
D8 D2 4.57(5) . -1_556 N
D8 D3 3.01(6) . 1_555 N
D8 D3 4.15(5) . -4_455 N
D8 D4 4.17(6) . 1_555 N
D8 D4 2.93(5) . 4_555 N
D8 D4 2.44(6) . -4_455 N
D8 D5 3.81(7) . 1_555 N
D8 D5 3.44(6) . 4_555 N
D8 D5 3.83(6) . -4_455 N
D8 D6 3.67(6) . 1_555 N
D8 D6 4.56(6) . 2_555 N
D8 D6 4.21(5) . 4_555 N
D8 D6 3.16(6) . -4_455 N
D8 D7 1.78(6) . 1_555 N
D8 D7 3.58(6) . -1_556 N
D8 D8 2.90(8) . -1_556 N
D8 D9 1.80(6) . 1_555 N
D8 D9 4.00(6) . -1_556 N
D8 I 3.34(6) . 1_555 N
D8 I 4.19(7) . 3_555 N
D8 Cl 2.74(6) . 3_555 N
D8 Cl 3.61(5) . -3_545 N
D9 N 2.10(5) . 1_555 N
D9 C1 3.33(5) . 1_555 N
D9 C1 3.41(5) . 2_545 N
D9 C2 2.71(5) . 1_555 N
D9 C2 3.34(5) . -4_455 N
D9 C3 1.07(5) . 1_555 N
D9 D1 4.14(6) . 1_555 N
D9 D1 2.54(5) . 2_545 N
D9 D1 4.42(5) . -4_455 N
D9 D2 3.57(6) . 1_555 N
D9 D2 3.49(6) . 2_545 N
D9 D2 4.36(7) . -3_545 N
D9 D3 3.63(6) . 1_555 N
D9 D3 3.76(5) . 2_545 N
D9 D3 4.18(6) . 4_554 N
D9 D3 4.13(6) . -4_455 N
D9 D4 3.62(7) . 1_555 N
D9 D4 4.48(5) . 2_545 N
D9 D4 3.99(7) . 4_555 N
D9 D4 3.07(6) . -4_455 N
D9 D5 2.55(6) . 1_555 N
D9 D5 3.86(6) . -4_455 N
D9 D6 3.02(7) . 1_555 N
D9 D6 2.75(6) . -4_455 N
D9 D7 1.74(5) . 1_555 N
D9 D8 1.80(6) . 1_555 N
D9 D8 4.00(6) . -1_556 N
D9 I 3.38(6) . 1_555 N
D9 I 3.56(6) . -3_545 N
D9 Cl 2.83(5) . -1_555 N
D9 Cl 3.46(4) . -3_545 N
I N 2.48(5) . 1_555 N
I D1 3.26(6) . 1_555 N
I D1 3.39(6) . -4_455 N
I D2 3.31(6) . 1_555 N
I D2 3.22(7) . 3_554 N
I D3 3.47(7) . 4_554 N
I D3 3.09(7) . -4_455 N
I D4 3.39(6) . 1_555 N
I D4 4.08(7) . 2_555 N
I D4 4.13(6) . -4_455 N
I D5 3.48(6) . 1_555 N
I D5 3.17(7) . 2_555 N
I D6 3.52(6) . 2_555 N
I D6 3.65(6) . 4_554 N
I D6 3.98(8) . -4_455 N
I D7 3.42(7) . 4_554 N
I D8 3.34(6) . 1_555 N
I D8 4.19(7) . 3_554 N
I D9 3.38(6) . 1_555 N
I D9 3.56(6) . -3_555 N
I Cl 2.46(5) . 1_555 N
Cl D1 2.82(6) . -2_455 N
Cl D1 3.61(4) . -4_455 N
Cl D2 2.89(6) . 3_554 N
Cl D2 3.64(4) . -4_455 N
Cl D3 2.98(5) . -4_455 N
Cl D4 2.99(6) . -2_455 N
Cl D5 2.98(6) . -1_555 N
Cl D6 3.32(5) . 4_554 N
Cl D7 3.00(4) . -3_555 N
Cl D8 2.74(6) . 3_554 N
Cl D8 3.61(5) . -3_555 N
Cl D9 2.83(5) . -1_555 N
Cl D9 3.46(4) . -3_555 N
Cl I 2.46(5) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 107.4(16) 1_555 . 1_555 N
C1 N C3 107.8(18) 1_555 . 1_555 N
C1 N I 107.2(18) 1_555 . 1_555 N
C2 N C3 112.0(18) 1_555 . 1_555 N
C2 N I 112.7(19) 1_555 . 1_555 N
C3 N I 109.4(17) 1_555 . 1_555 N
N C1 D1 108.0(14) 1_555 . 1_555 N
N C1 D2 110.4(14) 1_555 . 1_555 N
N C1 D3 110.3(14) 1_555 . 1_555 N
D1 C1 D2 109.8(14) 1_555 . 1_555 N
D1 C1 D3 109.7(14) 1_555 . 1_555 N
D2 C1 D3 108.6(14) 1_555 . 1_555 N
N C2 D4 108.9(14) 1_555 . 1_555 N
N C2 D5 110.1(14) 1_555 . 1_555 N
N C2 D6 108.8(14) 1_555 . 1_555 N
D4 C2 D5 108.7(14) 1_555 . 1_555 N
D4 C2 D6 110.3(14) 1_555 . 1_555 N
D5 C2 D6 110.0(14) 1_555 . 1_555 N
N C3 D7 109.5(14) 1_555 . 1_555 N
N C3 D8 109.3(14) 1_555 . 1_555 N
N C3 D9 108.8(14) 1_555 . 1_555 N
D7 C3 D8 109.6(14) 1_555 . 1_555 N
D7 C3 D9 109.1(14) 1_555 . 1_555 N
D8 C3 D9 110.6(14) 1_555 . 1_555 N
N I Cl 176.8(25) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67219_22_22TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332027'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:06|PRL67219_22_22TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:06|PRL67219_22_22TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?


_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     1230000
_diffrn_ambient_temperature      250
_cell_measurement_temperature    250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   11.2399(31)
_cell_length_b                   10.7103(34)
_cell_length_c                   10.3880(31)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1250.5(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2042(18) 0.0353(20) 0.2564(22) 1.0 Uiso 0.010(4) 8
C C1 0.2684(17) 0.1324(17) 0.3345(17) 1.0 Uiso 0.010(4) 8
C C2 0.2963(19) -0.0454(19) 0.1960(19) 1.0 Uiso 0.010(4) 8
C C3 0.1236(16) -0.0373(19) 0.3396(20) 1.0 Uiso 0.010(4) 8
D D1 0.3207(32) 0.1835(30) 0.2753(31) 1.0 Uiso 0.0099(31) 8
D D2 0.2126(35) 0.1866(30) 0.3766(31) 1.0 Uiso 0.0099(31) 8
D D3 0.3248(30) 0.0857(30) 0.4082(34) 1.0 Uiso 0.0099(31) 8
D D4 0.3591(32) 0.0165(30) 0.134(4) 1.0 Uiso 0.0099(31) 8
D D5 0.2542(30) -0.117(4) 0.1330(35) 1.0 Uiso 0.0099(31) 8
D D6 0.3493(31) -0.0948(33) 0.2770(31) 1.0 Uiso 0.0099(31) 8
D D7 0.1784(30) -0.0829(32) 0.415(4) 1.0 Uiso 0.0099(31) 8
D D8 0.0577(31) 0.0254(32) 0.3850(31) 1.0 Uiso 0.0099(31) 8
D D9 0.0814(31) -0.1049(30) 0.2856(32) 1.0 Uiso 0.0099(31) 8
I I 0.086(4) 0.136(5) 0.094(5) 1.0 Uiso 0.022(7) 8
Cl Cl -0.0327(30) 0.2471(30) -0.0699(28) 1.0 Uiso 0.022(7) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.504(21) . 1_555 N
N C2 1.488(22) . 1_555 N
N C3 1.473(22) . 1_555 N
N D1 2.067(35) . 1_555 N
N D2 2.05(4) . 1_555 N
N D3 2.15(4) . 1_555 N
N D4 2.16(4) . 1_555 N
N D5 2.15(4) . 1_555 N
N D6 2.16(4) . 1_555 N
N D7 2.10(4) . 1_555 N
N D8 2.12(4) . 1_555 N
N D9 2.06(4) . 1_555 N
N I 2.40(5) . 1_555 N
C1 N 1.504(21) . 1_555 N
C1 D1 1.01(4) . 1_555 N
C1 D2 0.96(4) . 1_555 N
C1 D3 1.11(4) . 1_555 N
C1 D4 2.63(4) . 1_555 N
C1 D5 3.40(4) . 1_555 N
C1 D5 3.41(4) . 2_555 N
C1 D5 3.11(4) . 4_555 N
C1 D6 2.67(4) . 1_555 N
C1 D6 3.26(4) . 2_555 N
C1 D7 2.653(34) . 1_555 N
C1 D7 3.22(4) . 2_555 N
C1 D8 2.68(4) . 1_555 N
C1 D9 3.34(4) . 1_555 N
C1 D9 3.32(4) . 2_555 N
C2 N 1.488(22) . 1_555 N
C2 D1 2.600(33) . 1_555 N
C2 D1 3.29(4) . 2_545 N
C2 D2 3.25(4) . 1_555 N
C2 D3 2.63(4) . 1_555 N
C2 D3 3.31(4) . 4_554 N
C2 D4 1.16(4) . 1_555 N
C2 D5 1.11(4) . 1_555 N
C2 D6 1.16(4) . 1_555 N
C2 D7 2.66(4) . 1_555 N
C2 D7 3.24(4) . 4_554 N
C2 D8 3.41(4) . 1_555 N
C2 D8 3.15(4) . -4_555 N
C2 D9 2.67(4) . 1_555 N
C2 D9 3.27(4) . -4_555 N
C3 N 1.473(22) . 1_555 N
C3 D1 3.31(4) . 1_555 N
C3 D1 3.13(4) . 2_545 N
C3 D2 2.63(4) . 1_555 N
C3 D3 2.712(35) . 1_555 N
C3 D4 3.08(4) . 4_555 N
C3 D4 3.04(4) . -4_455 N
C3 D5 2.74(4) . 1_555 N
C3 D6 2.69(4) . 1_555 N
C3 D6 3.37(4) . -4_455 N
C3 D7 1.11(4) . 1_555 N
C3 D8 1.11(4) . 1_555 N
C3 D9 1.03(4) . 1_555 N
D1 N 2.067(35) . 1_555 N
D1 C1 1.01(4) . 1_555 N
D1 C2 2.600(33) . 1_555 N
D1 C2 3.29(4) . 2_555 N
D1 C3 3.31(4) . 1_555 N
D1 C3 3.13(4) . 2_555 N
D1 D2 1.61(5) . 1_555 N
D1 D2 4.53(4) . 3_554 N
D1 D3 1.73(5) . 1_555 N
D1 D3 4.54(5) . 3_554 N
D1 D4 2.35(4) . 1_555 N
D1 D4 4.35(5) . 2_555 N
D1 D5 3.62(5) . 1_555 N
D1 D5 2.73(5) . 2_555 N
D1 D5 3.88(5) . 4_555 N
D1 D6 3.00(4) . 1_555 N
D1 D6 3.05(4) . 2_555 N
D1 D6 4.44(5) . -3_655 N
D1 D7 3.58(5) . 1_555 N
D1 D7 2.89(5) . 2_555 N
D1 D7 3.90(5) . 4_554 N
D1 D8 3.59(5) . 1_555 N
D1 D8 4.07(5) . 2_555 N
D1 D8 3.57(5) . -4_555 N
D1 D9 4.10(5) . 1_555 N
D1 D9 2.52(4) . 2_555 N
D1 D9 4.30(4) . -4_555 N
D1 I 3.28(6) . 1_555 N
D1 I 3.31(6) . -4_555 N
D1 Cl 2.80(5) . -2_555 N
D1 Cl 3.54(4) . -4_555 N
D2 N 2.05(4) . 1_555 N
D2 C1 0.96(4) . 1_555 N
D2 C2 3.25(4) . 1_555 N
D2 C3 2.63(4) . 1_555 N
D2 D1 1.61(5) . 1_555 N
D2 D1 4.53(4) . 3_555 N
D2 D3 1.69(5) . 1_555 N
D2 D3 4.31(4) . 2_555 N
D2 D4 3.52(6) . 1_555 N
D2 D4 4.41(5) . 2_555 N
D2 D4 4.47(5) . 3_555 N
D2 D4 3.54(5) . 4_555 N
D2 D4 4.37(5) . -4_455 N
D2 D5 4.15(5) . 1_555 N
D2 D5 3.31(4) . 2_555 N
D2 D5 2.79(5) . 4_555 N
D2 D6 3.54(5) . 1_555 N
D2 D6 2.65(5) . 2_555 N
D2 D6 4.33(4) . 4_555 N
D2 D7 2.94(4) . 1_555 N
D2 D7 2.78(4) . 2_555 N
D2 D8 2.45(5) . 1_555 N
D2 D8 4.45(5) . 2_555 N
D2 D8 4.53(4) . -1_556 N
D2 D9 3.58(5) . 1_555 N
D2 D9 3.35(5) . 2_555 N
D2 D9 4.33(6) . -3_555 N
D2 I 3.30(5) . 1_555 N
D2 I 3.28(7) . 3_555 N
D2 Cl 2.90(6) . 3_555 N
D2 Cl 3.56(4) . -4_555 N
D3 N 2.15(4) . 1_555 N
D3 C1 1.11(4) . 1_555 N
D3 C2 2.63(4) . 1_555 N
D3 C2 3.31(4) . 4_555 N
D3 C3 2.712(35) . 1_555 N
D3 D1 1.73(5) . 1_555 N
D3 D1 4.54(5) . 3_555 N
D3 D2 1.69(5) . 1_555 N
D3 D2 4.31(4) . 2_545 N
D3 D4 2.96(5) . 1_555 N
D3 D4 3.32(5) . 4_555 N
D3 D5 3.68(5) . 1_555 N
D3 D5 4.37(5) . 2_555 N
D3 D5 2.52(5) . 4_555 N
D3 D6 2.38(5) . 1_555 N
D3 D6 4.17(5) . 2_555 N
D3 D6 4.30(5) . 4_555 N
D3 D7 2.44(4) . 1_555 N
D3 D7 3.55(4) . 2_555 N
D3 D8 3.08(5) . 1_555 N
D3 D8 4.07(5) . -4_555 N
D3 D9 3.64(5) . 1_555 N
D3 D9 3.70(4) . 2_555 N
D3 D9 4.07(5) . 4_555 N
D3 D9 4.07(5) . -4_555 N
D3 I 3.23(6) . 4_555 N
D3 I 2.98(6) . -4_555 N
D3 Cl 2.89(4) . -4_555 N
D4 N 2.16(4) . 1_555 N
D4 C1 2.63(4) . 1_555 N
D4 C2 1.16(4) . 1_555 N
D4 C3 3.08(4) . 4_554 N
D4 C3 3.04(4) . -4_555 N
D4 D1 2.35(4) . 1_555 N
D4 D1 4.35(5) . 2_545 N
D4 D2 3.52(6) . 1_555 N
D4 D2 4.41(5) . 2_545 N
D4 D2 4.47(5) . 3_554 N
D4 D2 3.54(5) . 4_554 N
D4 D2 4.37(5) . -4_555 N
D4 D3 2.96(5) . 1_555 N
D4 D3 3.32(5) . 4_554 N
D4 D4 4.24(7) . -1_655 N
D4 D5 1.85(5) . 1_555 N
D4 D5 4.13(5) . 2_555 N
D4 D6 1.90(5) . 1_555 N
D4 D6 4.47(4) . 4_554 N
D4 D7 3.71(5) . 1_555 N
D4 D7 2.43(5) . 4_554 N
D4 D7 3.78(5) . -4_555 N
D4 D8 4.27(5) . 1_555 N
D4 D8 2.79(5) . 4_554 N
D4 D8 2.24(5) . -4_555 N
D4 D9 3.73(5) . 1_555 N
D4 D9 4.40(5) . 2_555 N
D4 D9 3.80(6) . 4_554 N
D4 D9 2.94(5) . -4_555 N
D4 I 3.36(6) . 1_555 N
D4 I 4.14(6) . 2_545 N
D4 I 4.01(6) . -4_555 N
D4 Cl 2.89(5) . -2_555 N
D5 N 2.15(4) . 1_555 N
D5 C1 3.40(4) . 1_555 N
D5 C1 3.41(4) . 2_545 N
D5 C1 3.11(4) . 4_554 N
D5 C2 1.11(4) . 1_555 N
D5 C3 2.74(4) . 1_555 N
D5 D1 3.62(5) . 1_555 N
D5 D1 2.73(5) . 2_545 N
D5 D1 3.88(5) . 4_554 N
D5 D2 4.15(5) . 1_555 N
D5 D2 3.31(4) . 2_545 N
D5 D2 2.79(5) . 4_554 N
D5 D3 3.68(5) . 1_555 N
D5 D3 4.37(5) . 2_545 N
D5 D3 2.52(5) . 4_554 N
D5 D4 1.85(5) . 1_555 N
D5 D4 4.13(5) . 2_545 N
D5 D6 1.85(5) . 1_555 N
D5 D6 4.49(4) . 4_554 N
D5 D7 3.07(5) . 1_555 N
D5 D7 4.02(5) . 3_544 N
D5 D7 3.21(5) . 4_554 N
D5 D8 3.75(5) . 1_555 N
D5 D8 3.47(5) . 4_554 N
D5 D8 3.74(5) . -4_555 N
D5 D9 2.51(5) . 1_555 N
D5 D9 3.78(5) . -4_555 N
D5 I 3.33(5) . 1_555 N
D5 I 3.22(6) . 2_545 N
D5 Cl 2.93(5) . -1_555 N
D6 N 2.16(4) . 1_555 N
D6 C1 2.67(4) . 1_555 N
D6 C1 3.26(4) . 2_545 N
D6 C2 1.16(4) . 1_555 N
D6 C3 2.69(4) . 1_555 N
D6 C3 3.37(4) . -4_555 N
D6 D1 3.00(4) . 1_555 N
D6 D1 3.05(4) . 2_545 N
D6 D1 4.44(5) . -3_645 N
D6 D2 3.54(5) . 1_555 N
D6 D2 2.65(5) . 2_545 N
D6 D2 4.33(4) . 4_554 N
D6 D3 2.38(5) . 1_555 N
D6 D3 4.17(5) . 2_545 N
D6 D3 4.30(5) . 4_554 N
D6 D4 1.90(5) . 1_555 N
D6 D4 4.47(4) . 4_555 N
D6 D5 1.85(5) . 1_555 N
D6 D5 4.49(4) . 4_555 N
D6 D7 2.40(5) . 1_555 N
D6 D7 4.23(5) . 4_554 N
D6 D7 4.20(5) . -4_555 N
D6 D8 3.70(5) . 1_555 N
D6 D8 4.35(5) . 2_545 N
D6 D8 4.27(5) . 4_554 N
D6 D8 3.16(5) . -4_555 N
D6 D9 3.01(5) . 1_555 N
D6 D9 2.69(5) . -4_555 N
D6 I 3.52(6) . 2_545 N
D6 I 3.41(6) . 4_555 N
D6 I 3.87(7) . -4_555 N
D6 Cl 3.07(5) . 4_555 N
D7 N 2.10(4) . 1_555 N
D7 C1 2.653(34) . 1_555 N
D7 C1 3.22(4) . 2_545 N
D7 C2 2.66(4) . 1_555 N
D7 C2 3.24(4) . 4_555 N
D7 C3 1.11(4) . 1_555 N
D7 D1 3.58(5) . 1_555 N
D7 D1 2.89(5) . 2_545 N
D7 D1 3.90(5) . 4_555 N
D7 D2 2.94(4) . 1_555 N
D7 D2 2.78(4) . 2_545 N
D7 D3 2.44(4) . 1_555 N
D7 D3 3.55(4) . 2_545 N
D7 D4 3.71(5) . 1_555 N
D7 D4 2.43(5) . 4_555 N
D7 D4 3.78(5) . -4_455 N
D7 D5 3.07(5) . 1_555 N
D7 D5 4.02(5) . 3_545 N
D7 D5 3.21(5) . 4_555 N
D7 D6 2.40(5) . 1_555 N
D7 D6 4.23(5) . 4_555 N
D7 D6 4.20(5) . -4_455 N
D7 D8 1.81(5) . 1_555 N
D7 D8 3.43(5) . -1_556 N
D7 D9 1.75(5) . 1_555 N
D7 I 3.29(6) . 4_555 N
D7 Cl 2.93(4) . -3_545 N
D8 N 2.12(4) . 1_555 N
D8 C1 2.68(4) . 1_555 N
D8 C2 3.41(4) . 1_555 N
D8 C2 3.15(4) . -4_455 N
D8 C3 1.11(4) . 1_555 N
D8 D1 3.59(5) . 1_555 N
D8 D1 4.07(5) . 2_545 N
D8 D1 3.57(5) . -4_455 N
D8 D2 2.45(5) . 1_555 N
D8 D2 4.45(5) . 2_545 N
D8 D2 4.53(4) . -1_556 N
D8 D3 3.08(5) . 1_555 N
D8 D3 4.07(5) . -4_455 N
D8 D4 4.27(5) . 1_555 N
D8 D4 2.79(5) . 4_555 N
D8 D4 2.24(5) . -4_455 N
D8 D5 3.75(5) . 1_555 N
D8 D5 3.47(5) . 4_555 N
D8 D5 3.74(5) . -4_455 N
D8 D6 3.70(5) . 1_555 N
D8 D6 4.35(5) . 2_555 N
D8 D6 4.27(5) . 4_555 N
D8 D6 3.16(5) . -4_455 N
D8 D7 1.81(5) . 1_555 N
D8 D7 3.43(5) . -1_556 N
D8 D8 2.77(6) . -1_556 N
D8 D9 1.76(5) . 1_555 N
D8 D9 3.86(5) . -1_556 N
D8 I 3.26(6) . 1_555 N
D8 Cl 2.68(5) . 3_555 N
D8 Cl 3.56(4) . -3_545 N
D9 N 2.06(4) . 1_555 N
D9 C1 3.34(4) . 1_555 N
D9 C1 3.32(4) . 2_545 N
D9 C2 2.67(4) . 1_555 N
D9 C2 3.27(4) . -4_455 N
D9 C3 1.03(4) . 1_555 N
D9 D1 4.10(5) . 1_555 N
D9 D1 2.52(4) . 2_545 N
D9 D1 4.30(4) . -4_455 N
D9 D2 3.58(5) . 1_555 N
D9 D2 3.35(5) . 2_545 N
D9 D2 4.33(6) . -3_545 N
D9 D3 3.64(5) . 1_555 N
D9 D3 3.70(4) . 2_545 N
D9 D3 4.07(5) . 4_554 N
D9 D3 4.07(5) . -4_455 N
D9 D4 3.73(5) . 1_555 N
D9 D4 4.40(5) . 2_545 N
D9 D4 3.80(6) . 4_555 N
D9 D4 2.94(5) . -4_455 N
D9 D5 2.51(5) . 1_555 N
D9 D5 3.78(5) . -4_455 N
D9 D6 3.01(5) . 1_555 N
D9 D6 2.69(5) . -4_455 N
D9 D7 1.75(5) . 1_555 N
D9 D8 1.76(5) . 1_555 N
D9 D8 3.86(5) . -1_556 N
D9 I 3.26(6) . 1_555 N
D9 I 3.57(6) . -3_545 N
D9 Cl 2.76(4) . -1_555 N
D9 Cl 3.40(4) . -3_545 N
I N 2.40(5) . 1_555 N
I D1 3.28(6) . 1_555 N
I D1 3.31(6) . -4_455 N
I D2 3.30(5) . 1_555 N
I D2 3.28(7) . 3_554 N
I D3 3.23(6) . 4_554 N
I D3 2.98(6) . -4_455 N
I D4 3.36(6) . 1_555 N
I D4 4.14(6) . 2_555 N
I D4 4.01(6) . -4_455 N
I D5 3.33(5) . 1_555 N
I D5 3.22(6) . 2_555 N
I D6 3.52(6) . 2_555 N
I D6 3.41(6) . 4_554 N
I D6 3.87(7) . -4_455 N
I D7 3.29(6) . 4_554 N
I D8 3.26(6) . 1_555 N
I D9 3.26(6) . 1_555 N
I D9 3.57(6) . -3_555 N
I Cl 2.47(5) . 1_555 N
Cl D1 2.80(5) . -2_455 N
Cl D1 3.54(4) . -4_455 N
Cl D2 2.90(6) . 3_554 N
Cl D2 3.56(4) . -4_455 N
Cl D3 2.89(4) . -4_455 N
Cl D4 2.89(5) . -2_455 N
Cl D5 2.93(5) . -1_555 N
Cl D6 3.07(5) . 4_554 N
Cl D7 2.93(4) . -3_555 N
Cl D8 2.68(5) . 3_554 N
Cl D8 3.56(4) . -3_555 N
Cl D9 2.76(4) . -1_555 N
Cl D9 3.40(4) . -3_555 N
Cl I 2.47(5) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 107.2(16) 1_555 . 1_555 N
C1 N C3 110.1(15) 1_555 . 1_555 N
C1 N I 109.4(17) 1_555 . 1_555 N
C2 N C3 111.7(16) 1_555 . 1_555 N
C2 N I 110.6(17) 1_555 . 1_555 N
C3 N I 107.9(17) 1_555 . 1_555 N
N C1 D1 108.9(14) 1_555 . 1_555 N
N C1 D2 110.5(14) 1_555 . 1_555 N
N C1 D3 109.5(14) 1_555 . 1_555 N
D1 C1 D2 109.2(15) 1_555 . 1_555 N
D1 C1 D3 109.3(14) 1_555 . 1_555 N
D2 C1 D3 109.3(14) 1_555 . 1_555 N
N C2 D4 108.9(13) 1_555 . 1_555 N
N C2 D5 110.6(14) 1_555 . 1_555 N
N C2 D6 108.5(14) 1_555 . 1_555 N
D4 C2 D5 109.1(14) 1_555 . 1_555 N
D4 C2 D6 110.4(14) 1_555 . 1_555 N
D5 C2 D6 109.3(14) 1_555 . 1_555 N
N C3 D7 107.8(14) 1_555 . 1_555 N
N C3 D8 110.0(14) 1_555 . 1_555 N
N C3 D9 109.5(14) 1_555 . 1_555 N
D7 C3 D8 109.8(14) 1_555 . 1_555 N
D7 C3 D9 109.2(15) 1_555 . 1_555 N
D8 C3 D9 110.5(14) 1_555 . 1_555 N
N I Cl 178.0(25) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67235_38_50TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332031'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:07|PRL67235_38_50TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:07|PRL67235_38_50TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     4341000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   10.7993(30)
_cell_length_b                   10.2187(32)
_cell_length_c                   9.9564(30)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1098.73(31)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2038(17) 0.0366(16) 0.2651(18) 1.0 Uiso 0.018(5) 8
C C1 0.2670(16) 0.1363(16) 0.3471(17) 1.0 Uiso 0.018(5) 8
C C2 0.3031(19) -0.0438(19) 0.2048(19) 1.0 Uiso 0.018(5) 8
C C3 0.1255(15) -0.0413(18) 0.3566(18) 1.0 Uiso 0.018(5) 8
D D1 0.325(4) 0.1894(29) 0.2878(35) 1.0 Uiso 0.0103(34) 8
D D2 0.1971(30) 0.202(4) 0.3930(33) 1.0 Uiso 0.0103(34) 8
D D3 0.3180(32) 0.0902(27) 0.423(4) 1.0 Uiso 0.0103(34) 8
D D4 0.3629(34) 0.0173(34) 0.147(4) 1.0 Uiso 0.0103(34) 8
D D5 0.2585(31) -0.124(4) 0.134(4) 1.0 Uiso 0.0103(34) 8
D D6 0.3516(29) -0.0875(34) 0.2777(33) 1.0 Uiso 0.0103(34) 8
D D7 0.1830(29) -0.092(4) 0.427(4) 1.0 Uiso 0.0103(34) 8
D D8 0.0613(35) 0.0245(35) 0.411(4) 1.0 Uiso 0.0103(34) 8
D D9 0.0715(33) -0.1135(34) 0.2976(33) 1.0 Uiso 0.0103(34) 8
I I 0.111(4) 0.127(4) 0.104(5) 1.0 Uiso 0.010(5) 8
Cl Cl -0.0440(26) 0.2392(28) -0.0822(27) 1.0 Uiso 0.010(5) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.474(9) . 1_555 N
N C2 1.478(9) . 1_555 N
N C3 1.475(9) . 1_555 N
N D1 2.052(34) . 1_555 N
N D2 2.121(34) . 1_555 N
N D3 2.07(4) . 1_555 N
N D4 2.089(33) . 1_555 N
N D5 2.18(4) . 1_555 N
N D6 2.043(30) . 1_555 N
N D7 2.093(32) . 1_555 N
N D8 2.119(35) . 1_555 N
N D9 2.121(35) . 1_555 N
N I 2.10(5) . 1_555 N
C1 N 1.474(9) . 1_555 N
C1 D1 1.02(5) . 1_555 N
C1 D2 1.11(4) . 1_555 N
C1 D3 1.05(5) . 1_555 N
C1 D4 2.551(34) . 1_555 N
C1 D5 2.87(4) . 4_555 N
C1 D6 2.558(33) . 1_555 N
C1 D7 2.625(35) . 1_555 N
C1 D7 2.94(4) . 2_555 N
C1 D8 2.58(4) . 1_555 N
C1 I 2.95(4) . 1_555 N
C2 N 1.478(9) . 1_555 N
C2 D1 2.533(31) . 1_555 N
C2 D3 2.57(4) . 1_555 N
C2 D4 1.06(4) . 1_555 N
C2 D5 1.19(5) . 1_555 N
C2 D6 1.00(4) . 1_555 N
C2 D7 2.614(33) . 1_555 N
C2 D7 3.09(4) . 4_554 N
C2 D8 3.10(4) . -4_555 N
C2 D9 2.76(4) . 1_555 N
C2 D9 2.98(4) . -4_555 N
C2 I 2.89(5) . 1_555 N
C3 N 1.475(9) . 1_555 N
C3 D1 2.886(32) . 2_545 N
C3 D2 2.63(4) . 1_555 N
C3 D3 2.56(4) . 1_555 N
C3 D4 2.91(4) . 4_555 N
C3 D4 2.90(4) . -4_455 N
C3 D5 2.77(4) . 1_555 N
C3 D6 2.608(30) . 1_555 N
C3 D7 1.07(4) . 1_555 N
C3 D8 1.11(4) . 1_555 N
C3 D8 3.07(4) . -1_556 N
C3 D9 1.11(4) . 1_555 N
D1 N 2.052(34) . 1_555 N
D1 C1 1.02(5) . 1_555 N
D1 C2 2.533(31) . 1_555 N
D1 C3 2.886(32) . 2_555 N
D1 D2 1.74(5) . 1_555 N
D1 D3 1.69(5) . 1_555 N
D1 D4 2.28(4) . 1_555 N
D1 D5 3.63(5) . 1_555 N
D1 D5 2.61(5) . 2_555 N
D1 D5 3.62(6) . 4_555 N
D1 D6 2.85(4) . 1_555 N
D1 D6 2.98(5) . 2_555 N
D1 D7 3.54(5) . 1_555 N
D1 D7 2.63(5) . 2_555 N
D1 D7 3.73(5) . 4_554 N
D1 D8 3.53(6) . 1_555 N
D1 D8 3.84(5) . 2_555 N
D1 D8 3.64(5) . -4_555 N
D1 D9 2.30(4) . 2_555 N
D1 I 3.02(5) . 1_555 N
D1 I 3.33(5) . -4_555 N
D1 Cl 2.59(5) . -2_555 N
D1 Cl 3.29(4) . -4_555 N
D2 N 2.121(34) . 1_555 N
D2 C1 1.11(4) . 1_555 N
D2 C3 2.63(4) . 1_555 N
D2 D1 1.74(5) . 1_555 N
D2 D3 1.76(5) . 1_555 N
D2 D3 3.98(4) . 2_555 N
D2 D4 3.57(5) . 1_555 N
D2 D4 3.45(5) . 4_555 N
D2 D5 3.16(5) . 2_555 N
D2 D5 2.57(5) . 4_555 N
D2 D6 3.59(5) . 1_555 N
D2 D6 2.49(5) . 2_555 N
D2 D7 3.03(5) . 1_555 N
D2 D7 2.49(5) . 2_555 N
D2 D8 2.34(5) . 1_555 N
D2 D9 3.63(5) . 1_555 N
D2 D9 3.27(5) . 2_555 N
D2 D9 3.94(6) . -3_555 N
D2 I 3.12(5) . 1_555 N
D2 I 2.88(6) . 3_555 N
D2 Cl 2.68(5) . 3_555 N
D2 Cl 3.39(4) . -4_555 N
D3 N 2.07(4) . 1_555 N
D3 C1 1.05(5) . 1_555 N
D3 C2 2.57(4) . 1_555 N
D3 C3 2.56(4) . 1_555 N
D3 D1 1.69(5) . 1_555 N
D3 D2 1.76(5) . 1_555 N
D3 D2 3.98(4) . 2_545 N
D3 D4 2.89(5) . 1_555 N
D3 D4 3.16(6) . 4_555 N
D3 D5 3.68(5) . 1_555 N
D3 D5 2.28(5) . 4_555 N
D3 D6 2.35(4) . 1_555 N
D3 D6 3.98(5) . 4_555 N
D3 D7 2.36(4) . 1_555 N
D3 D7 3.25(5) . 2_555 N
D3 D8 2.86(5) . 1_555 N
D3 D9 3.60(5) . 1_555 N
D3 D9 3.49(5) . 2_555 N
D3 D9 3.92(6) . 4_555 N
D3 I 2.95(6) . 4_555 N
D3 I 3.20(6) . -4_555 N
D3 Cl 2.65(4) . -4_555 N
D4 N 2.089(33) . 1_555 N
D4 C1 2.551(34) . 1_555 N
D4 C2 1.06(4) . 1_555 N
D4 C3 2.91(4) . 4_554 N
D4 C3 2.90(4) . -4_555 N
D4 D1 2.28(4) . 1_555 N
D4 D2 3.57(5) . 1_555 N
D4 D2 3.45(5) . 4_554 N
D4 D3 2.89(5) . 1_555 N
D4 D3 3.16(6) . 4_554 N
D4 D5 1.84(5) . 1_555 N
D4 D5 3.89(5) . 2_555 N
D4 D6 1.69(5) . 1_555 N
D4 D7 3.58(5) . 1_555 N
D4 D7 2.37(5) . 4_554 N
D4 D7 3.71(5) . -4_555 N
D4 D8 2.53(5) . 4_554 N
D4 D8 2.22(5) . -4_555 N
D4 D9 3.73(5) . 1_555 N
D4 D9 3.69(5) . 4_554 N
D4 D9 2.68(5) . -4_555 N
D4 I 2.97(6) . 1_555 N
D4 I 3.82(6) . -4_555 N
D4 Cl 2.76(5) . -2_555 N
D5 N 2.18(4) . 1_555 N
D5 C1 2.87(4) . 4_554 N
D5 C2 1.19(5) . 1_555 N
D5 C3 2.77(4) . 1_555 N
D5 D1 3.63(5) . 1_555 N
D5 D1 2.61(5) . 2_545 N
D5 D1 3.62(6) . 4_554 N
D5 D2 3.16(5) . 2_545 N
D5 D2 2.57(5) . 4_554 N
D5 D3 3.68(5) . 1_555 N
D5 D3 2.28(5) . 4_554 N
D5 D4 1.84(5) . 1_555 N
D5 D4 3.89(5) . 2_545 N
D5 D6 1.79(5) . 1_555 N
D5 D7 3.05(5) . 1_555 N
D5 D7 3.65(6) . 3_544 N
D5 D7 3.08(6) . 4_554 N
D5 D8 3.80(6) . 1_555 N
D5 D8 3.12(5) . 4_554 N
D5 D8 3.63(5) . -4_555 N
D5 D9 2.60(5) . 1_555 N
D5 D9 3.45(5) . -4_555 N
D5 I 3.03(6) . 1_555 N
D5 I 2.92(6) . 2_545 N
D5 Cl 2.65(6) . -1_555 N
D6 N 2.043(30) . 1_555 N
D6 C1 2.558(33) . 1_555 N
D6 C2 1.00(4) . 1_555 N
D6 C3 2.608(30) . 1_555 N
D6 D1 2.85(4) . 1_555 N
D6 D1 2.98(5) . 2_545 N
D6 D2 3.59(5) . 1_555 N
D6 D2 2.49(5) . 2_545 N
D6 D3 2.35(4) . 1_555 N
D6 D3 3.98(5) . 4_554 N
D6 D4 1.69(5) . 1_555 N
D6 D5 1.79(5) . 1_555 N
D6 D7 2.35(4) . 1_555 N
D6 D7 3.96(5) . 4_554 N
D6 D8 3.59(5) . 1_555 N
D6 D8 3.83(5) . 4_554 N
D6 D8 3.16(5) . -4_555 N
D6 D9 3.04(5) . 1_555 N
D6 D9 2.50(5) . -4_555 N
D6 I 3.81(6) . 1_555 N
D6 I 3.42(6) . 2_545 N
D6 I 3.30(6) . 4_555 N
D6 I 3.75(6) . -4_555 N
D6 Cl 2.94(5) . 4_555 N
D7 N 2.093(32) . 1_555 N
D7 C1 2.625(35) . 1_555 N
D7 C1 2.94(4) . 2_545 N
D7 C2 2.614(33) . 1_555 N
D7 C2 3.09(4) . 4_555 N
D7 C3 1.07(4) . 1_555 N
D7 D1 3.54(5) . 1_555 N
D7 D1 2.63(5) . 2_545 N
D7 D1 3.73(5) . 4_555 N
D7 D2 3.03(5) . 1_555 N
D7 D2 2.49(5) . 2_545 N
D7 D3 2.36(4) . 1_555 N
D7 D3 3.25(5) . 2_545 N
D7 D4 3.58(5) . 1_555 N
D7 D4 2.37(5) . 4_555 N
D7 D4 3.71(5) . -4_455 N
D7 D5 3.05(5) . 1_555 N
D7 D5 3.65(6) . 3_545 N
D7 D5 3.08(6) . 4_555 N
D7 D6 2.35(4) . 1_555 N
D7 D6 3.96(5) . 4_555 N
D7 D8 1.78(5) . 1_555 N
D7 D8 3.17(5) . -1_556 N
D7 D9 1.78(5) . 1_555 N
D7 I 2.86(6) . 4_555 N
D7 Cl 2.760(34) . -3_545 N
D8 N 2.119(35) . 1_555 N
D8 C1 2.58(4) . 1_555 N
D8 C2 3.10(4) . -4_455 N
D8 C3 1.11(4) . 1_555 N
D8 C3 3.07(4) . -1_556 N
D8 D1 3.53(6) . 1_555 N
D8 D1 3.84(5) . 2_545 N
D8 D1 3.64(5) . -4_455 N
D8 D2 2.34(5) . 1_555 N
D8 D3 2.86(5) . 1_555 N
D8 D4 2.53(5) . 4_555 N
D8 D4 2.22(5) . -4_455 N
D8 D5 3.80(6) . 1_555 N
D8 D5 3.12(5) . 4_555 N
D8 D5 3.63(5) . -4_455 N
D8 D6 3.59(5) . 1_555 N
D8 D6 3.83(5) . 4_555 N
D8 D6 3.16(5) . -4_455 N
D8 D7 1.78(5) . 1_555 N
D8 D7 3.17(5) . -1_556 N
D8 D8 2.27(7) . -1_556 N
D8 D9 1.81(5) . 1_555 N
D8 D9 3.36(5) . -1_556 N
D8 I 3.28(6) . 1_555 N
D8 Cl 2.67(6) . 3_555 N
D8 Cl 3.38(4) . -3_545 N
D9 N 2.121(35) . 1_555 N
D9 C2 2.76(4) . 1_555 N
D9 C2 2.98(4) . -4_455 N
D9 C3 1.11(4) . 1_555 N
D9 D1 2.30(4) . 2_545 N
D9 D2 3.63(5) . 1_555 N
D9 D2 3.27(5) . 2_545 N
D9 D2 3.94(6) . -3_545 N
D9 D3 3.60(5) . 1_555 N
D9 D3 3.49(5) . 2_545 N
D9 D3 3.92(6) . 4_554 N
D9 D4 3.73(5) . 1_555 N
D9 D4 3.69(5) . 4_555 N
D9 D4 2.68(5) . -4_455 N
D9 D5 2.60(5) . 1_555 N
D9 D5 3.45(5) . -4_455 N
D9 D6 3.04(5) . 1_555 N
D9 D6 2.50(5) . -4_455 N
D9 D7 1.78(5) . 1_555 N
D9 D8 1.81(5) . 1_555 N
D9 D8 3.36(5) . -1_556 N
D9 I 3.15(6) . 1_555 N
D9 I 3.45(6) . -3_545 N
D9 Cl 2.52(5) . -1_555 N
D9 Cl 3.22(4) . -3_545 N
I N 2.10(5) . 1_555 N
I C1 2.95(4) . 1_555 N
I C2 2.89(5) . 1_555 N
I D1 3.02(5) . 1_555 N
I D1 3.33(5) . -4_455 N
I D2 3.12(5) . 1_555 N
I D2 2.88(6) . 3_554 N
I D3 2.95(6) . 4_554 N
I D3 3.20(6) . -4_455 N
I D4 2.97(6) . 1_555 N
I D4 3.82(6) . -4_455 N
I D5 3.03(6) . 1_555 N
I D5 2.92(6) . 2_555 N
I D6 3.81(6) . 1_555 N
I D6 3.42(6) . 2_555 N
I D6 3.30(6) . 4_554 N
I D6 3.75(6) . -4_455 N
I D7 2.86(6) . 4_554 N
I D8 3.28(6) . 1_555 N
I D9 3.15(6) . 1_555 N
I D9 3.45(6) . -3_555 N
I Cl 2.75(5) . 1_555 N
Cl D1 2.59(5) . -2_455 N
Cl D1 3.29(4) . -4_455 N
Cl D2 2.68(5) . 3_554 N
Cl D2 3.39(4) . -4_455 N
Cl D3 2.65(4) . -4_455 N
Cl D4 2.76(5) . -2_455 N
Cl D5 2.65(6) . -1_555 N
Cl D6 2.94(5) . 4_554 N
Cl D7 2.760(34) . -3_555 N
Cl D8 2.67(6) . 3_554 N
Cl D8 3.38(4) . -3_555 N
Cl D9 2.52(5) . -1_555 N
Cl D9 3.22(4) . -3_555 N
Cl I 2.75(5) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 105.8(14) 1_555 . 1_555 N
C1 N C3 107.3(14) 1_555 . 1_555 N
C1 N I 109.9(17) 1_555 . 1_555 N
C2 N C3 111.5(14) 1_555 . 1_555 N
C2 N I 106.1(17) 1_555 . 1_555 N
C3 N I 115.8(18) 1_555 . 1_555 N
N C1 D1 109.45(22) 1_555 . 1_555 N
N C1 D2 109.46(22) 1_555 . 1_555 N
N C1 D3 109.46(22) 1_555 . 1_555 N
D1 C1 D2 109.48(22) 1_555 . 1_555 N
D1 C1 D3 109.49(22) 1_555 . 1_555 N
D2 C1 D3 109.48(22) 1_555 . 1_555 N
N C2 D4 109.44(22) 1_555 . 1_555 N
N C2 D5 109.46(22) 1_555 . 1_555 N
N C2 D6 109.47(22) 1_555 . 1_555 N
D4 C2 D5 109.49(22) 1_555 . 1_555 N
D4 C2 D6 109.49(22) 1_555 . 1_555 N
D5 C2 D6 109.48(22) 1_555 . 1_555 N
N C3 D7 109.46(22) 1_555 . 1_555 N
N C3 D8 109.44(22) 1_555 . 1_555 N
N C3 D9 109.47(22) 1_555 . 1_555 N
D7 C3 D8 109.48(22) 1_555 . 1_555 N
D7 C3 D9 109.47(22) 1_555 . 1_555 N
D8 C3 D9 109.50(22) 1_555 . 1_555 N
N I Cl 170.7(24) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67093_03_19TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332034'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:47|PRL67093_03_19TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:47|PRL67093_03_19TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     751000
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   10.9778(17)
_cell_length_b                   8.0779(9)
_cell_length_c                   8.2783(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     734.10(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
_diffrn_ambient_temperature      250
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2471(11) 0.25 0.2773(12) 1.0 Uiso 0.0163(19) 4
C C1 -0.1716(7) 0.1003(9) 0.2894(10) 1.0 Uiso 0.0163(19) 8
C C2 -0.3215(11) 0.25 0.1301(13) 1.0 Uiso 0.0163(19) 4
D D1 -0.1253(11) 0.1006(19) 0.4034(14) 1.0 Uiso 0.0478(23) 8
D D2 -0.2314(11) -0.0099(13) 0.2844(21) 1.0 Uiso 0.0478(23) 8
D D3 -0.1079(12) 0.0996(17) 0.1907(15) 1.0 Uiso 0.0478(23) 8
D D4 -0.2620(17) 0.25 0.0255(17) 1.0 Uiso 0.0478(23) 4
D D5 -0.3747(11) 0.1366(14) 0.1296(15) 1.0 Uiso 0.0478(23) 8
I I1 -0.3883(20) 0.25 0.4924(25) 1.0 Uiso 0.036(4) 4
I I2 -0.5486(18) 0.25 0.7655(26) 1.0 Uiso 0.036(4) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.469(8) . 1_555 N
N1 C1 1.469(8) . 3_555 N
N1 C2 1.467(9) . 1_555 N
N1 I1 2.361(25) . 1_555 N
C1 N1 1.469(8) . 1_555 N
C1 D1 1.072(9) . 1_555 N
C1 D2 1.107(8) . 1_555 N
C1 D3 1.076(9) . 1_555 N
C1 I1 3.153(22) . 1_555 N
C2 N1 1.467(9) . 1_555 N
C2 D4 1.085(10) . 1_555 N
C2 D5 1.086(8) . 1_555 N
C2 D5 1.086(8) . 3_555 N
C2 I1 3.087(24) . 1_555 N
D1 C1 1.072(9) . 1_555 N
D1 D2 1.768(13) . 1_555 N
D1 D3 1.771(13) . 1_555 N
D1 I1 3.215(23) . 1_555 N
D1 I2 3.111(21) . -2_556 N
D2 C1 1.107(8) . 1_555 N
D2 D1 1.768(13) . 1_555 N
D2 D3 1.795(13) . 1_555 N
D2 I1 3.215(21) . 1_555 N
D2 I2 3.125(19) . -1_456 N
D3 C1 1.076(9) . 1_555 N
D3 D1 1.771(13) . 1_555 N
D3 D2 1.795(13) . 1_555 N
D3 I1 3.267(18) . 2_444 N
D3 I1 3.096(23) . -2_555 N
D4 C2 1.085(10) . 1_555 N
D4 D5 1.764(15) . 1_555 N
D4 D5 1.764(15) . 3_555 N
D5 C2 1.086(8) . 1_555 N
D5 D4 1.764(15) . 1_555 N
D5 D5 1.832(23) . 3_555 N
D5 I1 3.143(23) . 1_555 N
I1 N1 2.361(25) . 1_555 N
I1 C1 3.153(22) . 1_555 N
I1 C1 3.153(22) . 3_555 N
I1 C2 3.087(24) . 1_555 N
I1 D1 3.215(23) . 1_555 N
I1 D1 3.215(23) . 3_555 N
I1 D2 3.215(21) . 1_555 N
I1 D2 3.215(21) . 3_555 N
I1 D3 3.267(18) . 2_455 N
I1 D3 3.267(18) . 4_455 N
I1 D3 3.096(23) . -2_455 N
I1 D3 3.096(23) . -4_455 N
I1 D5 3.143(23) . 1_555 N
I1 D5 3.143(23) . 3_555 N
I1 I2 2.865(27) . 1_555 N
I1 I2 4.234(27) . -2_556 N
I2 D1 3.111(21) . -2_456 N
I2 D1 3.111(21) . -4_456 N
I2 D2 3.125(19) . -1_456 N
I2 D2 3.125(19) . -3_456 N
I2 I1 2.865(27) . 1_555 N
I2 I1 4.234(27) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 110.8(10) 1_555 . 3_555 N
C1 N1 C2 111.8(6) 1_555 . 1_555 N
C1 N1 I1 108.6(6) 1_555 . 1_555 N
C1 N1 C2 111.8(6) 3_555 . 1_555 N
C1 N1 I1 108.6(6) 3_555 . 1_555 N
C2 N1 I1 105.1(10) 1_555 . 1_555 N
N1 C1 D1 109.0(9) 1_555 . 1_555 N
N1 C1 D2 109.0(8) 1_555 . 1_555 N
N1 C1 D3 108.6(9) 1_555 . 1_555 N
D1 C1 D2 108.5(9) 1_555 . 1_555 N
D1 C1 D3 111.1(9) 1_555 . 1_555 N
D2 C1 D3 110.7(9) 1_555 . 1_555 N
N1 C2 D4 109.1(10) 1_555 . 1_555 N
N1 C2 D5 107.6(8) 1_555 . 1_555 N
N1 C2 D5 107.6(8) 1_555 . 3_555 N
D4 C2 D5 108.7(9) 1_555 . 1_555 N
D4 C2 D5 108.7(9) 1_555 . 3_555 N
D5 C2 D5 115.0(21) 1_555 . 3_555 N
N1 I1 I2 176.8(11) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67231_34_42TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332030'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:07|PRL67231_34_42TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:07|PRL67231_34_42TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     3219000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   10.9160(30)
_cell_length_b                   10.3595(33)
_cell_length_c                   10.0733(32)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1139.14(33)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2033(20) 0.0364(21) 0.2660(23) 1.0 Uiso 0.010(4) 8
C C1 0.2660(19) 0.1376(21) 0.3473(21) 1.0 Uiso 0.010(4) 8
C C2 0.2981(22) -0.0484(22) 0.2086(24) 1.0 Uiso 0.010(4) 8
C C3 0.1220(19) -0.0444(21) 0.3515(22) 1.0 Uiso 0.010(4) 8
D D1 0.334(4) 0.1923(33) 0.283(4) 1.0 Uiso 0.023(5) 8
D D2 0.196(4) 0.207(4) 0.388(4) 1.0 Uiso 0.023(5) 8
D D3 0.310(4) 0.0961(32) 0.422(4) 1.0 Uiso 0.023(5) 8
D D4 0.353(4) 0.008(4) 0.141(4) 1.0 Uiso 0.023(5) 8
D D5 0.254(4) -0.128(5) 0.158(4) 1.0 Uiso 0.023(5) 8
D D6 0.3535(33) -0.084(4) 0.284(4) 1.0 Uiso 0.023(5) 8
D D7 0.1861(35) -0.104(4) 0.430(4) 1.0 Uiso 0.023(5) 8
D D8 0.060(4) 0.017(4) 0.403(4) 1.0 Uiso 0.023(5) 8
D D9 0.064(4) -0.122(4) 0.282(4) 1.0 Uiso 0.023(5) 8
I I 0.106(4) 0.125(4) 0.111(4) 1.0 Uiso 0.013(6) 8
Cl Cl -0.0370(28) 0.2390(26) -0.0724(27) 1.0 Uiso 0.013(6) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.496(21) . 1_555 N
N C2 1.476(22) . 1_555 N
N C3 1.493(23) . 1_555 N
N D1 2.16(4) . 1_555 N
N D2 2.15(4) . 1_555 N
N D3 2.05(4) . 1_555 N
N D4 2.08(4) . 1_555 N
N D5 2.10(5) . 1_555 N
N D6 2.07(4) . 1_555 N
N D7 2.20(4) . 1_555 N
N D8 2.09(4) . 1_555 N
N D9 2.24(5) . 1_555 N
N I 2.10(5) . 1_555 N
C1 N 1.496(21) . 1_555 N
C1 D1 1.14(5) . 1_555 N
C1 D2 1.13(5) . 1_555 N
C1 D3 0.99(5) . 1_555 N
C1 D4 2.65(4) . 1_555 N
C1 D5 3.09(5) . 2_555 N
C1 D5 3.14(5) . 4_555 N
C1 D6 2.56(4) . 1_555 N
C1 D6 3.23(4) . 2_555 N
C1 D7 2.78(4) . 1_555 N
C1 D7 2.85(5) . 2_555 N
C1 D8 2.63(4) . 1_555 N
C1 D9 3.18(5) . 2_555 N
C1 I 2.96(4) . 1_555 N
C2 N 1.476(22) . 1_555 N
C2 D1 2.63(4) . 1_555 N
C2 D1 3.14(5) . 2_545 N
C2 D2 3.11(4) . 2_545 N
C2 D3 2.62(4) . 1_555 N
C2 D3 3.16(4) . 4_554 N
C2 D4 1.08(5) . 1_555 N
C2 D5 1.08(5) . 1_555 N
C2 D6 1.03(4) . 1_555 N
C2 D7 2.60(4) . 1_555 N
C2 D7 3.23(5) . 4_554 N
C2 D8 3.15(5) . -4_555 N
C2 D9 2.77(5) . 1_555 N
C2 D9 3.00(5) . -4_555 N
C2 I 2.93(5) . 1_555 N
C3 N 1.493(23) . 1_555 N
C3 D1 2.86(4) . 2_545 N
C3 D2 2.75(4) . 1_555 N
C3 D2 3.27(4) . 2_545 N
C3 D3 2.61(4) . 1_555 N
C3 D4 2.96(5) . 4_555 N
C3 D4 2.99(4) . -4_455 N
C3 D5 2.57(4) . 1_555 N
C3 D6 2.65(4) . 1_555 N
C3 D6 3.26(4) . -4_455 N
C3 D7 1.22(5) . 1_555 N
C3 D8 1.06(5) . 1_555 N
C3 D8 3.19(5) . -1_556 N
C3 D9 1.24(5) . 1_555 N
C3 I 3.00(5) . 1_555 N
D1 N 2.16(4) . 1_555 N
D1 C1 1.14(5) . 1_555 N
D1 C2 2.63(4) . 1_555 N
D1 C2 3.14(5) . 2_555 N
D1 C3 2.86(4) . 2_555 N
D1 D2 1.85(6) . 1_555 N
D1 D2 4.38(5) . 3_554 N
D1 D2 4.31(6) . -4_555 N
D1 D3 1.74(5) . 1_555 N
D1 D3 4.25(5) . 3_554 N
D1 D4 2.39(5) . 1_555 N
D1 D4 4.11(7) . 2_555 N
D1 D5 3.65(6) . 1_555 N
D1 D5 2.44(7) . 2_555 N
D1 D5 3.96(6) . 4_555 N
D1 D6 2.87(5) . 1_555 N
D1 D6 3.09(5) . 2_555 N
D1 D6 4.18(5) . -3_655 N
D1 D7 3.77(6) . 1_555 N
D1 D7 2.59(6) . 2_555 N
D1 D7 3.68(6) . 4_554 N
D1 D8 3.70(6) . 1_555 N
D1 D8 3.76(6) . 2_555 N
D1 D8 3.59(6) . -4_555 N
D1 D9 4.39(6) . 1_555 N
D1 D9 2.22(6) . 2_555 N
D1 D9 4.16(5) . -4_555 N
D1 I 3.11(5) . 1_555 N
D1 I 3.23(6) . -4_555 N
D1 Cl 2.64(5) . -2_555 N
D1 Cl 3.28(4) . -4_555 N
D2 N 2.15(4) . 1_555 N
D2 C1 1.13(5) . 1_555 N
D2 C2 3.11(4) . 2_555 N
D2 C3 2.75(4) . 1_555 N
D2 C3 3.27(4) . 2_555 N
D2 D1 1.85(6) . 1_555 N
D2 D1 4.38(5) . 3_555 N
D2 D1 4.31(6) . -4_455 N
D2 D3 1.73(6) . 1_555 N
D2 D3 4.05(5) . 2_555 N
D2 D4 3.66(6) . 1_555 N
D2 D4 4.02(6) . 2_555 N
D2 D4 4.26(5) . 3_555 N
D2 D4 3.43(5) . 4_555 N
D2 D4 4.29(6) . -4_455 N
D2 D5 4.22(6) . 1_555 N
D2 D5 2.92(5) . 2_555 N
D2 D5 2.90(6) . 4_555 N
D2 D6 3.62(6) . 1_555 N
D2 D6 2.47(5) . 2_555 N
D2 D6 4.22(5) . 4_555 N
D2 D7 3.25(6) . 1_555 N
D2 D7 2.38(5) . 2_555 N
D2 D8 2.47(5) . 1_555 N
D2 D8 4.17(5) . 2_555 N
D2 D8 4.20(4) . -1_556 N
D2 D9 3.85(6) . 1_555 N
D2 D9 3.34(6) . 2_555 N
D2 D9 3.75(7) . -3_555 N
D2 I 3.08(5) . 1_555 N
D2 I 3.01(7) . 3_555 N
D2 Cl 2.63(5) . 3_555 N
D2 Cl 3.47(4) . -4_555 N
D3 N 2.05(4) . 1_555 N
D3 C1 0.99(5) . 1_555 N
D3 C2 2.62(4) . 1_555 N
D3 C2 3.16(4) . 4_555 N
D3 C3 2.61(4) . 1_555 N
D3 D1 1.74(5) . 1_555 N
D3 D1 4.25(5) . 3_555 N
D3 D2 1.73(6) . 1_555 N
D3 D2 4.05(5) . 2_545 N
D3 D4 3.01(5) . 1_555 N
D3 D4 3.04(5) . 4_555 N
D3 D5 3.58(6) . 1_555 N
D3 D5 3.96(6) . 2_555 N
D3 D5 2.51(5) . 4_555 N
D3 D6 2.37(5) . 1_555 N
D3 D6 4.02(6) . 2_555 N
D3 D6 4.06(5) . 4_555 N
D3 D7 2.48(5) . 1_555 N
D3 D7 3.11(6) . 2_555 N
D3 D8 2.86(6) . 1_555 N
D3 D8 4.34(5) . -4_555 N
D3 D9 3.79(6) . 1_555 N
D3 D9 3.52(5) . 2_555 N
D3 D9 3.89(6) . 4_555 N
D3 D9 4.12(5) . -4_555 N
D3 I 3.86(7) . 1_555 N
D3 I 3.12(6) . 4_555 N
D3 I 3.26(6) . -4_555 N
D3 Cl 2.70(4) . -4_555 N
D4 N 2.08(4) . 1_555 N
D4 C1 2.65(4) . 1_555 N
D4 C2 1.08(5) . 1_555 N
D4 C3 2.96(5) . 4_554 N
D4 C3 2.99(4) . -4_555 N
D4 D1 2.39(5) . 1_555 N
D4 D1 4.11(7) . 2_545 N
D4 D2 3.66(6) . 1_555 N
D4 D2 4.02(6) . 2_545 N
D4 D2 4.26(5) . 3_554 N
D4 D2 3.43(5) . 4_554 N
D4 D2 4.29(6) . -4_555 N
D4 D3 3.01(5) . 1_555 N
D4 D3 3.04(5) . 4_554 N
D4 D4 4.29(9) . -1_655 N
D4 D5 1.78(5) . 1_555 N
D4 D5 3.95(6) . 2_555 N
D4 D6 1.72(5) . 1_555 N
D4 D6 4.32(4) . 4_554 N
D4 D7 3.62(6) . 1_555 N
D4 D7 2.39(6) . 4_554 N
D4 D7 3.88(5) . -4_555 N
D4 D8 4.14(6) . 1_555 N
D4 D8 2.59(6) . 4_554 N
D4 D8 2.31(5) . -4_555 N
D4 D9 3.71(6) . 1_555 N
D4 D9 4.19(5) . 2_555 N
D4 D9 3.92(7) . 4_554 N
D4 D9 2.78(6) . -4_555 N
D4 I 2.98(6) . 1_555 N
D4 I 4.00(6) . 2_545 N
D4 I 3.92(6) . -4_555 N
D4 Cl 2.97(6) . -2_555 N
D5 N 2.10(5) . 1_555 N
D5 C1 3.09(5) . 2_545 N
D5 C1 3.14(5) . 4_554 N
D5 C2 1.08(5) . 1_555 N
D5 C3 2.57(4) . 1_555 N
D5 D1 3.65(6) . 1_555 N
D5 D1 2.44(7) . 2_545 N
D5 D1 3.96(6) . 4_554 N
D5 D2 4.22(6) . 1_555 N
D5 D2 2.92(5) . 2_545 N
D5 D2 2.90(6) . 4_554 N
D5 D3 3.58(6) . 1_555 N
D5 D3 3.96(6) . 2_545 N
D5 D3 2.51(5) . 4_554 N
D5 D4 1.78(5) . 1_555 N
D5 D4 3.95(6) . 2_545 N
D5 D6 1.73(6) . 1_555 N
D5 D7 2.84(6) . 1_555 N
D5 D7 3.68(6) . 3_544 N
D5 D7 3.40(6) . 4_554 N
D5 D8 3.58(6) . 1_555 N
D5 D8 3.47(6) . 4_554 N
D5 D8 3.71(6) . -4_555 N
D5 D9 2.42(6) . 1_555 N
D5 D9 3.43(7) . -4_555 N
D5 I 3.12(6) . 1_555 N
D5 I 3.01(6) . 2_545 N
D5 Cl 2.77(6) . -1_555 N
D6 N 2.07(4) . 1_555 N
D6 C1 2.56(4) . 1_555 N
D6 C1 3.23(4) . 2_545 N
D6 C2 1.03(4) . 1_555 N
D6 C3 2.65(4) . 1_555 N
D6 C3 3.26(4) . -4_555 N
D6 D1 2.87(5) . 1_555 N
D6 D1 3.09(5) . 2_545 N
D6 D1 4.18(5) . -3_645 N
D6 D2 3.62(6) . 1_555 N
D6 D2 2.47(5) . 2_545 N
D6 D2 4.22(5) . 4_554 N
D6 D3 2.37(5) . 1_555 N
D6 D3 4.02(6) . 2_545 N
D6 D3 4.06(5) . 4_554 N
D6 D4 1.72(5) . 1_555 N
D6 D4 4.32(4) . 4_555 N
D6 D5 1.73(6) . 1_555 N
D6 D7 2.35(5) . 1_555 N
D6 D7 4.09(6) . 4_554 N
D6 D7 4.22(5) . -4_555 N
D6 D8 3.58(6) . 1_555 N
D6 D8 4.01(5) . 4_554 N
D6 D8 3.11(5) . -4_555 N
D6 D9 3.19(5) . 1_555 N
D6 D9 2.42(5) . -4_555 N
D6 I 3.88(6) . 1_555 N
D6 I 3.51(6) . 2_545 N
D6 I 3.35(6) . 4_555 N
D6 I 3.66(6) . -4_555 N
D6 Cl 2.95(5) . 4_555 N
D7 N 2.20(4) . 1_555 N
D7 C1 2.78(4) . 1_555 N
D7 C1 2.85(5) . 2_545 N
D7 C2 2.60(4) . 1_555 N
D7 C2 3.23(5) . 4_555 N
D7 C3 1.22(5) . 1_555 N
D7 D1 3.77(6) . 1_555 N
D7 D1 2.59(6) . 2_545 N
D7 D1 3.68(6) . 4_555 N
D7 D2 3.25(6) . 1_555 N
D7 D2 2.38(5) . 2_545 N
D7 D3 2.48(5) . 1_555 N
D7 D3 3.11(6) . 2_545 N
D7 D4 3.62(6) . 1_555 N
D7 D4 2.39(6) . 4_555 N
D7 D4 3.88(5) . -4_455 N
D7 D5 2.84(6) . 1_555 N
D7 D5 3.68(6) . 3_545 N
D7 D5 3.40(6) . 4_555 N
D7 D6 2.35(5) . 1_555 N
D7 D6 4.09(6) . 4_555 N
D7 D6 4.22(5) . -4_455 N
D7 D8 1.88(5) . 1_555 N
D7 D8 3.30(7) . -1_556 N
D7 D9 2.01(6) . 1_555 N
D7 I 4.09(6) . 1_555 N
D7 I 2.92(6) . 4_555 N
D7 Cl 2.72(4) . -3_545 N
D8 N 2.09(4) . 1_555 N
D8 C1 2.63(4) . 1_555 N
D8 C2 3.15(5) . -4_455 N
D8 C3 1.06(5) . 1_555 N
D8 C3 3.19(5) . -1_556 N
D8 D1 3.70(6) . 1_555 N
D8 D1 3.76(6) . 2_545 N
D8 D1 3.59(6) . -4_455 N
D8 D2 2.47(5) . 1_555 N
D8 D2 4.17(5) . 2_545 N
D8 D2 4.20(4) . -1_556 N
D8 D3 2.86(6) . 1_555 N
D8 D3 4.34(5) . -4_455 N
D8 D4 4.14(6) . 1_555 N
D8 D4 2.59(6) . 4_555 N
D8 D4 2.31(5) . -4_455 N
D8 D5 3.58(6) . 1_555 N
D8 D5 3.47(6) . 4_555 N
D8 D5 3.71(6) . -4_455 N
D8 D6 3.58(6) . 1_555 N
D8 D6 4.01(5) . 4_555 N
D8 D6 3.11(5) . -4_455 N
D8 D7 1.88(5) . 1_555 N
D8 D7 3.30(7) . -1_556 N
D8 D8 2.38(8) . -1_556 N
D8 D9 1.89(6) . 1_555 N
D8 D9 3.62(6) . -1_556 N
D8 D9 4.39(6) . -3_555 N
D8 I 3.19(5) . 1_555 N
D8 Cl 2.75(6) . 3_555 N
D8 Cl 3.36(4) . -3_545 N
D9 N 2.24(5) . 1_555 N
D9 C1 3.18(5) . 2_545 N
D9 C2 2.77(5) . 1_555 N
D9 C2 3.00(5) . -4_455 N
D9 C3 1.24(5) . 1_555 N
D9 D1 4.39(6) . 1_555 N
D9 D1 2.22(6) . 2_545 N
D9 D1 4.16(5) . -4_455 N
D9 D2 3.85(6) . 1_555 N
D9 D2 3.34(6) . 2_545 N
D9 D2 3.75(7) . -3_545 N
D9 D3 3.79(6) . 1_555 N
D9 D3 3.52(5) . 2_545 N
D9 D3 3.89(6) . 4_554 N
D9 D3 4.12(5) . -4_455 N
D9 D4 3.71(6) . 1_555 N
D9 D4 4.19(5) . 2_545 N
D9 D4 3.92(7) . 4_555 N
D9 D4 2.78(6) . -4_455 N
D9 D5 2.42(6) . 1_555 N
D9 D5 3.43(7) . -4_455 N
D9 D6 3.19(5) . 1_555 N
D9 D6 2.42(5) . -4_455 N
D9 D7 2.01(6) . 1_555 N
D9 D8 1.89(6) . 1_555 N
D9 D8 3.62(6) . -1_556 N
D9 D8 4.39(6) . -3_545 N
D9 I 3.12(6) . 1_555 N
D9 I 3.39(6) . -3_545 N
D9 Cl 2.45(5) . -1_555 N
D9 Cl 3.27(4) . -3_545 N
I N 2.10(5) . 1_555 N
I C1 2.96(4) . 1_555 N
I C2 2.93(5) . 1_555 N
I C3 3.00(5) . 1_555 N
I D1 3.11(5) . 1_555 N
I D1 3.23(6) . -4_455 N
I D2 3.08(5) . 1_555 N
I D2 3.01(7) . 3_554 N
I D3 3.86(7) . 1_555 N
I D3 3.12(6) . 4_554 N
I D3 3.26(6) . -4_455 N
I D4 2.98(6) . 1_555 N
I D4 4.00(6) . 2_555 N
I D4 3.92(6) . -4_455 N
I D5 3.12(6) . 1_555 N
I D5 3.01(6) . 2_555 N
I D6 3.88(6) . 1_555 N
I D6 3.51(6) . 2_555 N
I D6 3.35(6) . 4_554 N
I D6 3.66(6) . -4_455 N
I D7 4.09(6) . 1_555 N
I D7 2.92(6) . 4_554 N
I D8 3.19(5) . 1_555 N
I D9 3.12(6) . 1_555 N
I D9 3.39(6) . -3_555 N
I Cl 2.69(5) . 1_555 N
Cl D1 2.64(5) . -2_455 N
Cl D1 3.28(4) . -4_455 N
Cl D2 2.63(5) . 3_554 N
Cl D2 3.47(4) . -4_455 N
Cl D3 2.70(4) . -4_455 N
Cl D4 2.97(6) . -2_455 N
Cl D5 2.77(6) . -1_555 N
Cl D6 2.95(5) . 4_554 N
Cl D7 2.72(4) . -3_555 N
Cl D8 2.75(6) . 3_554 N
Cl D8 3.36(4) . -3_555 N
Cl D9 2.45(5) . -1_555 N
Cl D9 3.27(4) . -3_555 N
Cl I 2.69(5) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 108.1(18) 1_555 . 1_555 N
C1 N C3 110.4(16) 1_555 . 1_555 N
C1 N I 109.5(17) 1_555 . 1_555 N
C2 N C3 108.0(18) 1_555 . 1_555 N
C2 N I 108.9(19) 1_555 . 1_555 N
C3 N I 111.9(18) 1_555 . 1_555 N
N C1 D1 109.5(14) 1_555 . 1_555 N
N C1 D2 109.6(15) 1_555 . 1_555 N
N C1 D3 109.4(15) 1_555 . 1_555 N
D1 C1 D2 109.3(15) 1_555 . 1_555 N
D1 C1 D3 109.5(15) 1_555 . 1_555 N
D2 C1 D3 109.4(15) 1_555 . 1_555 N
N C2 D4 108.4(14) 1_555 . 1_555 N
N C2 D5 109.2(15) 1_555 . 1_555 N
N C2 D6 109.5(14) 1_555 . 1_555 N
D4 C2 D5 111.4(15) 1_555 . 1_555 N
D4 C2 D6 109.1(15) 1_555 . 1_555 N
D5 C2 D6 109.2(15) 1_555 . 1_555 N
N C3 D7 108.3(14) 1_555 . 1_555 N
N C3 D8 109.0(14) 1_555 . 1_555 N
N C3 D9 109.9(14) 1_555 . 1_555 N
D7 C3 D8 110.7(15) 1_555 . 1_555 N
D7 C3 D9 109.3(15) 1_555 . 1_555 N
D8 C3 D9 109.7(15) 1_555 . 1_555 N
N I Cl 174.6(23) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67138_46_51TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332037'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:50|PRL67138_46_51TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:50|PRL67138_46_51TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250
_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     3924000
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   10.3764(16)
_cell_length_b                   7.5241(8)
_cell_length_c                   8.0464(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     628.21(9)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
_diffrn_ambient_temperature      250
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2440(10) 0.25 0.2764(11) 1.0 Uiso 0.0078(16) 4
C C1 -0.1635(7) 0.0897(9) 0.2962(10) 1.0 Uiso 0.0078(16) 8
C C2 -0.3164(11) 0.25 0.1198(11) 1.0 Uiso 0.0078(16) 4
D D1 -0.1153(12) 0.0915(16) 0.4157(11) 1.0 Uiso 0.0223(17) 8
D D2 -0.2267(12) -0.0282(12) 0.2894(17) 1.0 Uiso 0.0223(17) 8
D D3 -0.0946(9) 0.0877(15) 0.1967(14) 1.0 Uiso 0.0223(17) 8
D D4 -0.2465(14) 0.25 0.0178(16) 1.0 Uiso 0.0223(17) 4
D D5 -0.3740(12) 0.1264(13) 0.1147(13) 1.0 Uiso 0.0223(17) 8
I I1 -0.3919(19) 0.25 0.4927(23) 1.0 Uiso 0.0173(32) 4
I I2 -0.5629(17) 0.25 0.7777(27) 1.0 Uiso 0.0173(32) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.476(7) . 1_555 N
N1 C1 1.476(7) . 3_555 N
N1 C2 1.467(9) . 1_555 N
N1 I1 2.320(23) . 1_555 N
C1 N1 1.476(7) . 1_555 N
C1 D1 1.083(8) . 1_555 N
C1 D2 1.104(8) . 1_555 N
C1 D3 1.074(8) . 1_555 N
C1 I1 3.093(21) . 1_555 N
C2 N1 1.467(9) . 1_555 N
C2 D4 1.095(9) . 1_555 N
C2 D5 1.106(8) . 1_555 N
C2 D5 1.106(8) . 3_555 N
C2 I1 3.101(21) . 1_555 N
D1 C1 1.083(8) . 1_555 N
D1 D2 1.783(12) . 1_555 N
D1 D3 1.776(12) . 1_555 N
D1 I2 2.794(22) . -2_556 N
D2 C1 1.104(8) . 1_555 N
D2 D1 1.783(12) . 1_555 N
D2 D3 1.788(12) . 1_555 N
D2 I2 2.800(17) . -1_456 N
D3 C1 1.074(8) . 1_555 N
D3 D1 1.776(12) . 1_555 N
D3 D2 1.788(12) . 1_555 N
D3 I1 2.870(20) . -2_555 N
D4 C2 1.095(9) . 1_555 N
D4 D5 1.795(13) . 1_555 N
D4 D5 1.795(13) . 3_555 N
D5 C2 1.106(8) . 1_555 N
D5 D4 1.795(13) . 1_555 N
D5 D5 1.860(20) . 3_555 N
I1 N1 2.320(23) . 1_555 N
I1 C1 3.093(21) . 1_555 N
I1 C1 3.093(21) . 3_555 N
I1 C2 3.101(21) . 1_555 N
I1 D3 2.870(20) . -2_455 N
I1 D3 2.870(20) . -4_455 N
I1 I2 2.900(29) . 1_555 N
I1 I2 3.881(28) . -2_556 N
I2 D1 2.794(22) . -2_456 N
I2 D1 2.794(22) . -4_456 N
I2 D2 2.800(17) . -1_456 N
I2 D2 2.800(17) . -3_456 N
I2 I1 2.900(29) . 1_555 N
I2 I1 3.881(28) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 109.6(9) 1_555 . 3_555 N
C1 N1 C2 112.5(5) 1_555 . 1_555 N
C1 N1 I1 107.0(5) 1_555 . 1_555 N
C1 N1 C2 112.5(5) 3_555 . 1_555 N
C1 N1 I1 107.0(5) 3_555 . 1_555 N
C2 N1 I1 107.8(8) 1_555 . 1_555 N
N1 C1 D1 110.3(8) 1_555 . 1_555 N
N1 C1 D2 108.4(7) 1_555 . 1_555 N
N1 C1 D3 107.9(8) 1_555 . 1_555 N
D1 C1 D2 109.2(9) 1_555 . 1_555 N
D1 C1 D3 110.8(8) 1_555 . 1_555 N
D2 C1 D3 110.3(8) 1_555 . 1_555 N
N1 C2 D4 107.7(9) 1_555 . 1_555 N
N1 C2 D5 107.9(7) 1_555 . 1_555 N
N1 C2 D5 107.9(7) 1_555 . 3_555 N
D4 C2 D5 109.3(8) 1_555 . 1_555 N
D4 C2 D5 109.3(8) 1_555 . 3_555 N
D5 C2 D5 114.5(17) 1_555 . 3_555 N
N1 I1 I2 176.3(10) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67076_81_6TNS_250_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332033'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:46|PRL67076_81_6TNS_250_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:46|PRL67076_81_6TNS_250_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     16000
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   11.2958(24)
_cell_length_b                   8.3957(15)
_cell_length_c                   8.4088(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     797.45(13)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
_diffrn_ambient_temperature      250
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2510(14) 0.25 0.2807(17) 1.0 Uiso 0.0231(28) 4
C C1 -0.1772(10) 0.1053(11) 0.2889(13) 1.0 Uiso 0.0231(28) 8
C C2 -0.3184(17) 0.25 0.1303(17) 1.0 Uiso 0.0231(28) 4
D D1 -0.1316(16) 0.1040(24) 0.4026(19) 1.0 Uiso 0.0488(30) 8
D D2 -0.2333(15) -0.0015(15) 0.2791(25) 1.0 Uiso 0.0488(30) 8
D D3 -0.1144(15) 0.1056(22) 0.1898(20) 1.0 Uiso 0.0488(30) 8
D D4 -0.2562(24) 0.25 0.0304(21) 1.0 Uiso 0.0488(30) 4
D D5 -0.3723(15) 0.1426(17) 0.1254(20) 1.0 Uiso 0.0488(30) 8
I I1 -0.3879(26) 0.25 0.499(4) 1.0 Uiso 0.035(6) 4
I I2 -0.5501(18) 0.25 0.7596(34) 1.0 Uiso 0.035(6) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.475(9) . 1_555 N
N1 C1 1.475(9) . 3_555 N
N1 C2 1.477(10) . 1_555 N
N1 I1 2.397(34) . 1_555 N
C1 N1 1.475(9) . 1_555 N
C1 D1 1.086(9) . 1_555 N
C1 D2 1.101(9) . 1_555 N
C1 D3 1.093(9) . 1_555 N
C1 I1 3.201(31) . 1_555 N
C2 N1 1.477(10) . 1_555 N
C2 D4 1.095(10) . 1_555 N
C2 D5 1.089(9) . 1_555 N
C2 D5 1.089(9) . 3_555 N
C2 I1 3.194(33) . 1_555 N
D1 C1 1.086(9) . 1_555 N
D1 D2 1.784(15) . 1_555 N
D1 D3 1.799(15) . 1_555 N
D1 I1 3.246(35) . 1_555 N
D1 I2 3.227(29) . -2_556 N
D2 C1 1.101(9) . 1_555 N
D2 D1 1.784(15) . 1_555 N
D2 D3 1.781(15) . 1_555 N
D2 I1 3.303(30) . 1_555 N
D2 I2 3.232(21) . -1_456 N
D3 C1 1.093(9) . 1_555 N
D3 D1 1.799(15) . 1_555 N
D3 D2 1.781(15) . 1_555 N
D3 I1 3.245(33) . -2_555 N
D4 C2 1.095(10) . 1_555 N
D4 D5 1.781(16) . 1_555 N
D4 D5 1.781(16) . 3_555 N
D4 I2 3.371(33) . -2_555 N
D5 C2 1.089(9) . 1_555 N
D5 D4 1.781(16) . 1_555 N
D5 D5 1.804(28) . 3_555 N
D5 I1 3.269(32) . 1_555 N
I1 N1 2.397(34) . 1_555 N
I1 C1 3.201(31) . 1_555 N
I1 C1 3.201(31) . 3_555 N
I1 C2 3.194(33) . 1_555 N
I1 D1 3.246(35) . 1_555 N
I1 D1 3.246(35) . 3_555 N
I1 D2 3.303(30) . 1_555 N
I1 D2 3.303(30) . 3_555 N
I1 D3 3.245(33) . -2_455 N
I1 D3 3.245(33) . -4_455 N
I1 D5 3.269(32) . 1_555 N
I1 D5 3.269(32) . 3_555 N
I1 I2 2.86(4) . 1_555 N
I1 I2 4.778(20) . -1_456 N
I1 I2 4.778(20) . -1_466 N
I1 I2 4.32(4) . -2_556 N
I2 D1 3.227(29) . -2_456 N
I2 D1 3.227(29) . -4_456 N
I2 D2 3.232(21) . -1_456 N
I2 D2 3.232(21) . -3_456 N
I2 D4 3.371(33) . -2_455 N
I2 I1 2.86(4) . 1_555 N
I2 I1 4.778(20) . -1_456 N
I2 I1 4.778(20) . -1_466 N
I2 I1 4.32(4) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 110.9(12) 1_555 . 3_555 N
C1 N1 C2 109.4(9) 1_555 . 1_555 N
C1 N1 I1 109.2(8) 1_555 . 1_555 N
C1 N1 C2 109.4(9) 3_555 . 1_555 N
C1 N1 I1 109.2(8) 3_555 . 1_555 N
C2 N1 I1 108.8(13) 1_555 . 1_555 N
N1 C1 D1 108.5(9) 1_555 . 1_555 N
N1 C1 D2 110.0(9) 1_555 . 1_555 N
N1 C1 D3 109.2(9) 1_555 . 1_555 N
D1 C1 D2 109.3(10) 1_555 . 1_555 N
D1 C1 D3 111.3(9) 1_555 . 1_555 N
D2 C1 D3 108.5(10) 1_555 . 1_555 N
N1 C2 D4 109.0(11) 1_555 . 1_555 N
N1 C2 D5 108.7(9) 1_555 . 1_555 N
N1 C2 D5 108.7(9) 1_555 . 3_555 N
D4 C2 D5 109.2(10) 1_555 . 1_555 N
D4 C2 D5 109.2(10) 1_555 . 3_555 N
D5 C2 D5 111.9(23) 1_555 . 3_555 N
N1 I1 I2 180.000(8) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67108_15_30TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332035'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:48|PRL67108_15_30TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:48|PRL67108_15_30TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     1533000
_diffrn_ambient_temperature      250
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   10.7590(16)
_cell_length_b                   7.8757(9)
_cell_length_c                   8.1976(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     694.62(9)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2453(10) 0.25 0.2799(12) 1.0 Uiso 0.0108(17) 4
C C1 -0.1693(8) 0.0966(9) 0.2917(9) 1.0 Uiso 0.0108(17) 8
C C2 -0.3177(11) 0.25 0.1271(12) 1.0 Uiso 0.0108(17) 4
D D1 -0.1229(12) 0.0952(19) 0.4071(13) 1.0 Uiso 0.0380(21) 8
D D2 -0.2303(12) -0.0183(12) 0.2843(20) 1.0 Uiso 0.0380(21) 8
D D3 -0.1041(12) 0.0989(16) 0.1910(15) 1.0 Uiso 0.0380(21) 8
D D4 -0.2545(16) 0.25 0.0232(17) 1.0 Uiso 0.0380(21) 4
D D5 -0.3772(11) 0.1380(14) 0.1221(14) 1.0 Uiso 0.0380(21) 8
I I1 -0.3913(22) 0.25 0.4856(25) 1.0 Uiso 0.034(4) 4
I I2 -0.5557(19) 0.25 0.7726(28) 1.0 Uiso 0.034(4) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.462(7) . 1_555 N
N1 C1 1.462(7) . 3_555 N
N1 C2 1.475(9) . 1_555 N
N1 I1 2.304(25) . 1_555 N
C1 N1 1.462(7) . 1_555 N
C1 D1 1.070(8) . 1_555 N
C1 D2 1.119(8) . 1_555 N
C1 D3 1.083(8) . 1_555 N
C1 I1 3.113(23) . 1_555 N
C2 N1 1.475(9) . 1_555 N
C2 D4 1.090(10) . 1_555 N
C2 D5 1.090(8) . 1_555 N
C2 D5 1.090(8) . 3_555 N
C2 I1 3.043(23) . 1_555 N
D1 C1 1.070(8) . 1_555 N
D1 D2 1.774(13) . 1_555 N
D1 D3 1.783(13) . 1_555 N
D1 I2 2.984(22) . -2_556 N
D2 C1 1.119(8) . 1_555 N
D2 D1 1.774(13) . 1_555 N
D2 D3 1.811(13) . 1_555 N
D2 I2 2.975(19) . -1_456 N
D3 C1 1.083(8) . 1_555 N
D3 D1 1.783(13) . 1_555 N
D3 D2 1.811(13) . 1_555 N
D3 I1 2.959(24) . -2_555 N
D4 C2 1.090(10) . 1_555 N
D4 D5 1.783(15) . 1_555 N
D4 D5 1.783(15) . 3_555 N
D5 C2 1.090(8) . 1_555 N
D5 D4 1.783(15) . 1_555 N
D5 D5 1.764(22) . 3_555 N
D5 I1 3.111(22) . 1_555 N
I1 N1 2.304(25) . 1_555 N
I1 C1 3.113(23) . 1_555 N
I1 C1 3.113(23) . 3_555 N
I1 C2 3.043(23) . 1_555 N
I1 D3 2.959(24) . -2_455 N
I1 D3 2.959(24) . -4_455 N
I1 D5 3.111(22) . 1_555 N
I1 D5 3.111(22) . 3_555 N
I1 I2 2.944(29) . 1_555 N
I1 I2 4.119(30) . -2_556 N
I2 D1 2.984(22) . -2_456 N
I2 D1 2.984(22) . -4_456 N
I2 D2 2.975(19) . -1_456 N
I2 D2 2.975(19) . -3_456 N
I2 I1 2.944(29) . 1_555 N
I2 I1 4.119(30) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 111.5(9) 1_555 . 3_555 N
C1 N1 C2 110.6(6) 1_555 . 1_555 N
C1 N1 I1 109.4(6) 1_555 . 1_555 N
C1 N1 C2 110.6(6) 3_555 . 1_555 N
C1 N1 I1 109.4(6) 3_555 . 1_555 N
C2 N1 I1 105.2(9) 1_555 . 1_555 N
N1 C1 D1 109.2(9) 1_555 . 1_555 N
N1 C1 D2 109.7(8) 1_555 . 1_555 N
N1 C1 D3 107.3(9) 1_555 . 1_555 N
D1 C1 D2 108.2(9) 1_555 . 1_555 N
D1 C1 D3 111.8(8) 1_555 . 1_555 N
D2 C1 D3 110.6(9) 1_555 . 1_555 N
N1 C2 D4 109.5(10) 1_555 . 1_555 N
N1 C2 D5 110.0(8) 1_555 . 1_555 N
N1 C2 D5 110.0(8) 1_555 . 3_555 N
D4 C2 D5 109.7(9) 1_555 . 1_555 N
D4 C2 D5 109.7(9) 1_555 . 3_555 N
D5 C2 D5 108.0(19) 1_555 . 3_555 N
N1 I1 I2 174.0(12) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67227_30_36TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332029'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:07|PRL67227_30_36TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:07|PRL67227_30_36TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     2515000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   11.0205(29)
_cell_length_b                   10.4614(31)
_cell_length_c                   10.1592(31)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1171.26(32)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2046(20) 0.0363(20) 0.2613(22) 1.0 Uiso 0.021(5) 8
C C1 0.2662(17) 0.1334(18) 0.3436(19) 1.0 Uiso 0.021(5) 8
C C2 0.2988(20) -0.0440(20) 0.1949(20) 1.0 Uiso 0.021(5) 8
C C3 0.1262(16) -0.0403(19) 0.3477(20) 1.0 Uiso 0.021(5) 8
D D1 0.3358(34) 0.1883(29) 0.2804(30) 1.0 Uiso 0.0128(34) 8
D D2 0.2047(31) 0.1943(31) 0.3809(29) 1.0 Uiso 0.0128(34) 8
D D3 0.3110(32) 0.0886(29) 0.4204(35) 1.0 Uiso 0.0128(34) 8
D D4 0.3592(31) 0.0164(32) 0.1342(35) 1.0 Uiso 0.0128(34) 8
D D5 0.2535(29) -0.116(4) 0.131(4) 1.0 Uiso 0.0128(34) 8
D D6 0.3542(29) -0.093(4) 0.2707(29) 1.0 Uiso 0.0128(34) 8
D D7 0.1758(30) -0.0813(33) 0.410(4) 1.0 Uiso 0.0128(34) 8
D D8 0.0659(32) 0.0154(33) 0.3918(31) 1.0 Uiso 0.0128(34) 8
D D9 0.0763(32) -0.1142(31) 0.2889(33) 1.0 Uiso 0.0128(34) 8
I I 0.099(4) 0.117(4) 0.114(4) 1.0 Uiso 0.028(7) 8
Cl Cl -0.0408(33) 0.2319(24) -0.0663(27) 1.0 Uiso 0.028(7) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.480(21) . 1_555 N
N C2 1.497(22) . 1_555 N
N C3 1.469(22) . 1_555 N
N D1 2.16(4) . 1_555 N
N D2 2.051(35) . 1_555 N
N D3 2.07(4) . 1_555 N
N D4 2.15(4) . 1_555 N
N D5 2.14(4) . 1_555 N
N D6 2.13(4) . 1_555 N
N D7 1.98(4) . 1_555 N
N D8 2.03(4) . 1_555 N
N D9 2.13(4) . 1_555 N
N I 2.07(5) . 1_555 N
C1 N 1.480(21) . 1_555 N
C1 D1 1.15(4) . 1_555 N
C1 D2 1.00(4) . 1_555 N
C1 D3 1.04(5) . 1_555 N
C1 D4 2.66(4) . 1_555 N
C1 D5 2.93(4) . 4_555 N
C1 D6 2.66(4) . 1_555 N
C1 D7 2.550(35) . 1_555 N
C1 D8 2.58(4) . 1_555 N
C1 I 2.98(5) . 1_555 N
C2 N 1.497(22) . 1_555 N
C2 D1 2.613(34) . 1_555 N
C2 D3 2.68(4) . 1_555 N
C2 D3 3.08(4) . 4_554 N
C2 D4 1.11(4) . 1_555 N
C2 D5 1.11(4) . 1_555 N
C2 D6 1.11(4) . 1_555 N
C2 D7 2.606(35) . 1_555 N
C2 D9 2.73(4) . 1_555 N
C2 I 2.89(5) . 1_555 N
C3 N 1.469(22) . 1_555 N
C3 D1 2.95(4) . 2_545 N
C3 D2 2.62(4) . 1_555 N
C3 D3 2.55(4) . 1_555 N
C3 D4 2.93(4) . 4_555 N
C3 D4 3.01(4) . -4_455 N
C3 D5 2.73(4) . 1_555 N
C3 D6 2.689(34) . 1_555 N
C3 D7 0.94(4) . 1_555 N
C3 D8 0.99(4) . 1_555 N
C3 D9 1.12(4) . 1_555 N
C3 I 2.90(5) . 1_555 N
D1 N 2.16(4) . 1_555 N
D1 C1 1.15(4) . 1_555 N
D1 C2 2.613(34) . 1_555 N
D1 C3 2.95(4) . 2_555 N
D1 D2 1.77(5) . 1_555 N
D1 D3 1.79(5) . 1_555 N
D1 D4 2.35(4) . 1_555 N
D1 D5 3.64(5) . 1_555 N
D1 D5 2.74(5) . 2_555 N
D1 D5 3.77(5) . 4_555 N
D1 D6 2.95(4) . 1_555 N
D1 D6 3.11(4) . 2_555 N
D1 D7 3.58(5) . 1_555 N
D1 D7 2.75(5) . 2_555 N
D1 D7 3.92(5) . 4_554 N
D1 D8 3.66(5) . 1_555 N
D1 D8 3.76(5) . 2_555 N
D1 D8 3.57(5) . -4_555 N
D1 D9 2.28(4) . 2_555 N
D1 I 3.20(5) . 1_555 N
D1 I 3.18(5) . -4_555 N
D1 Cl 2.70(4) . -2_555 N
D1 Cl 3.24(4) . -4_555 N
D2 N 2.051(35) . 1_555 N
D2 C1 1.00(4) . 1_555 N
D2 C3 2.62(4) . 1_555 N
D2 D1 1.77(5) . 1_555 N
D2 D3 1.66(5) . 1_555 N
D2 D4 3.56(5) . 1_555 N
D2 D4 3.46(4) . 4_555 N
D2 D5 3.26(4) . 2_555 N
D2 D5 2.71(5) . 4_555 N
D2 D6 3.60(5) . 1_555 N
D2 D6 2.58(5) . 2_555 N
D2 D7 2.92(4) . 1_555 N
D2 D7 2.71(5) . 2_555 N
D2 D8 2.42(5) . 1_555 N
D2 D9 3.65(5) . 1_555 N
D2 D9 3.27(5) . 2_555 N
D2 I 3.06(5) . 1_555 N
D2 I 3.30(6) . 3_555 N
D2 Cl 2.86(5) . 3_555 N
D2 Cl 3.40(4) . -4_555 N
D3 N 2.07(4) . 1_555 N
D3 C1 1.04(5) . 1_555 N
D3 C2 2.68(4) . 1_555 N
D3 C2 3.08(4) . 4_555 N
D3 C3 2.55(4) . 1_555 N
D3 D1 1.79(5) . 1_555 N
D3 D2 1.66(5) . 1_555 N
D3 D4 3.05(5) . 1_555 N
D3 D4 3.07(4) . 4_555 N
D3 D5 3.69(4) . 1_555 N
D3 D5 2.27(4) . 4_555 N
D3 D6 2.48(5) . 1_555 N
D3 D6 4.00(5) . 4_555 N
D3 D7 2.32(4) . 1_555 N
D3 D7 3.46(5) . 2_555 N
D3 D8 2.82(5) . 1_555 N
D3 D9 3.60(5) . 1_555 N
D3 D9 3.60(4) . 2_555 N
D3 D9 3.95(5) . 4_555 N
D3 I 3.08(6) . 4_555 N
D3 I 3.21(6) . -4_555 N
D3 Cl 2.67(4) . -4_555 N
D4 N 2.15(4) . 1_555 N
D4 C1 2.66(4) . 1_555 N
D4 C2 1.11(4) . 1_555 N
D4 C3 2.93(4) . 4_554 N
D4 C3 3.01(4) . -4_555 N
D4 D1 2.35(4) . 1_555 N
D4 D2 3.56(5) . 1_555 N
D4 D2 3.46(4) . 4_554 N
D4 D3 3.05(5) . 1_555 N
D4 D3 3.07(4) . 4_554 N
D4 D5 1.81(4) . 1_555 N
D4 D6 1.80(5) . 1_555 N
D4 D7 3.61(5) . 1_555 N
D4 D7 2.40(5) . 4_554 N
D4 D7 3.66(5) . -4_555 N
D4 D8 2.62(5) . 4_554 N
D4 D8 2.29(5) . -4_555 N
D4 D9 3.75(5) . 1_555 N
D4 D9 3.72(5) . 4_554 N
D4 D9 2.86(5) . -4_555 N
D4 I 3.06(6) . 1_555 N
D4 I 3.82(6) . -4_555 N
D4 Cl 2.94(5) . -2_555 N
D5 N 2.14(4) . 1_555 N
D5 C1 2.93(4) . 4_554 N
D5 C2 1.11(4) . 1_555 N
D5 C3 2.73(4) . 1_555 N
D5 D1 3.64(5) . 1_555 N
D5 D1 2.74(5) . 2_545 N
D5 D1 3.77(5) . 4_554 N
D5 D2 3.26(4) . 2_545 N
D5 D2 2.71(5) . 4_554 N
D5 D3 3.69(4) . 1_555 N
D5 D3 2.27(4) . 4_554 N
D5 D4 1.81(4) . 1_555 N
D5 D6 1.82(5) . 1_555 N
D5 D7 2.99(5) . 1_555 N
D5 D7 3.97(5) . 3_544 N
D5 D7 3.14(5) . 4_554 N
D5 D8 3.63(6) . 1_555 N
D5 D8 3.31(5) . 4_554 N
D5 D8 3.71(4) . -4_555 N
D5 D9 2.53(5) . 1_555 N
D5 D9 3.65(5) . -4_555 N
D5 I 2.97(6) . 1_555 N
D5 I 3.24(6) . 2_545 N
D5 Cl 2.72(5) . -1_555 N
D6 N 2.13(4) . 1_555 N
D6 C1 2.66(4) . 1_555 N
D6 C2 1.11(4) . 1_555 N
D6 C3 2.689(34) . 1_555 N
D6 D1 2.95(4) . 1_555 N
D6 D1 3.11(4) . 2_545 N
D6 D2 3.60(5) . 1_555 N
D6 D2 2.58(5) . 2_545 N
D6 D3 2.48(5) . 1_555 N
D6 D3 4.00(5) . 4_554 N
D6 D4 1.80(5) . 1_555 N
D6 D5 1.82(5) . 1_555 N
D6 D7 2.43(4) . 1_555 N
D6 D7 4.00(5) . -4_555 N
D6 D8 3.59(5) . 1_555 N
D6 D8 3.07(5) . -4_555 N
D6 D9 3.08(5) . 1_555 N
D6 D9 2.53(5) . -4_555 N
D6 I 3.47(6) . 2_545 N
D6 I 3.54(6) . 4_555 N
D6 I 3.67(6) . -4_555 N
D6 Cl 3.01(5) . 4_555 N
D7 N 1.98(4) . 1_555 N
D7 C1 2.550(35) . 1_555 N
D7 C2 2.606(35) . 1_555 N
D7 C3 0.94(4) . 1_555 N
D7 D1 3.58(5) . 1_555 N
D7 D1 2.75(5) . 2_545 N
D7 D1 3.92(5) . 4_555 N
D7 D2 2.92(4) . 1_555 N
D7 D2 2.71(5) . 2_545 N
D7 D3 2.32(4) . 1_555 N
D7 D3 3.46(5) . 2_545 N
D7 D4 3.61(5) . 1_555 N
D7 D4 2.40(5) . 4_555 N
D7 D4 3.66(5) . -4_455 N
D7 D5 2.99(5) . 1_555 N
D7 D5 3.97(5) . 3_545 N
D7 D5 3.14(5) . 4_555 N
D7 D6 2.43(4) . 1_555 N
D7 D6 4.00(5) . -4_455 N
D7 D8 1.59(5) . 1_555 N
D7 D8 3.41(5) . -1_556 N
D7 D9 1.69(5) . 1_555 N
D7 I 3.75(6) . 1_555 N
D7 I 3.25(6) . 4_555 N
D7 Cl 2.92(4) . -3_545 N
D8 N 2.03(4) . 1_555 N
D8 C1 2.58(4) . 1_555 N
D8 C3 0.99(4) . 1_555 N
D8 D1 3.66(5) . 1_555 N
D8 D1 3.76(5) . 2_545 N
D8 D1 3.57(5) . -4_455 N
D8 D2 2.42(5) . 1_555 N
D8 D3 2.82(5) . 1_555 N
D8 D4 2.62(5) . 4_555 N
D8 D4 2.29(5) . -4_455 N
D8 D5 3.63(6) . 1_555 N
D8 D5 3.31(5) . 4_555 N
D8 D5 3.71(4) . -4_455 N
D8 D6 3.59(5) . 1_555 N
D8 D6 3.07(5) . -4_455 N
D8 D7 1.59(5) . 1_555 N
D8 D7 3.41(5) . -1_556 N
D8 D8 2.66(7) . -1_556 N
D8 D9 1.72(5) . 1_555 N
D8 D9 3.75(5) . -1_556 N
D8 I 3.03(6) . 1_555 N
D8 Cl 2.92(5) . 3_555 N
D8 Cl 3.47(4) . -3_545 N
D9 N 2.13(4) . 1_555 N
D9 C2 2.73(4) . 1_555 N
D9 C3 1.12(4) . 1_555 N
D9 D1 2.28(4) . 2_545 N
D9 D2 3.65(5) . 1_555 N
D9 D2 3.27(5) . 2_545 N
D9 D3 3.60(5) . 1_555 N
D9 D3 3.60(4) . 2_545 N
D9 D3 3.95(5) . 4_554 N
D9 D4 3.75(5) . 1_555 N
D9 D4 3.72(5) . 4_555 N
D9 D4 2.86(5) . -4_455 N
D9 D5 2.53(5) . 1_555 N
D9 D5 3.65(5) . -4_455 N
D9 D6 3.08(5) . 1_555 N
D9 D6 2.53(5) . -4_455 N
D9 D7 1.69(5) . 1_555 N
D9 D8 1.72(5) . 1_555 N
D9 D8 3.75(5) . -1_556 N
D9 I 3.01(6) . 1_555 N
D9 I 3.55(5) . -3_545 N
D9 Cl 2.60(4) . -1_555 N
D9 Cl 3.269(34) . -3_545 N
I N 2.07(5) . 1_555 N
I C1 2.98(5) . 1_555 N
I C2 2.89(5) . 1_555 N
I C3 2.90(5) . 1_555 N
I D1 3.20(5) . 1_555 N
I D1 3.18(5) . -4_455 N
I D2 3.06(5) . 1_555 N
I D2 3.30(6) . 3_554 N
I D3 3.08(6) . 4_554 N
I D3 3.21(6) . -4_455 N
I D4 3.06(6) . 1_555 N
I D4 3.82(6) . -4_455 N
I D5 2.97(6) . 1_555 N
I D5 3.24(6) . 2_555 N
I D6 3.47(6) . 2_555 N
I D6 3.54(6) . 4_554 N
I D6 3.67(6) . -4_455 N
I D7 3.75(6) . 1_555 N
I D7 3.25(6) . 4_554 N
I D8 3.03(6) . 1_555 N
I D9 3.01(6) . 1_555 N
I D9 3.55(5) . -3_555 N
I Cl 2.68(6) . 1_555 N
Cl D1 2.70(4) . -2_455 N
Cl D1 3.24(4) . -4_455 N
Cl D2 2.86(5) . 3_554 N
Cl D2 3.40(4) . -4_455 N
Cl D3 2.67(4) . -4_455 N
Cl D4 2.94(5) . -2_455 N
Cl D5 2.72(5) . -1_555 N
Cl D6 3.01(5) . 4_554 N
Cl D7 2.92(4) . -3_555 N
Cl D8 2.92(5) . 3_554 N
Cl D8 3.47(4) . -3_555 N
Cl D9 2.60(4) . -1_555 N
Cl D9 3.269(34) . -3_555 N
Cl I 2.68(6) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 108.8(16) 1_555 . 1_555 N
C1 N C3 107.9(15) 1_555 . 1_555 N
C1 N I 112.7(18) 1_555 . 1_555 N
C2 N C3 111.8(16) 1_555 . 1_555 N
C2 N I 107.0(19) 1_555 . 1_555 N
C3 N I 108.8(18) 1_555 . 1_555 N
N C1 D1 109.4(14) 1_555 . 1_555 N
N C1 D2 109.8(14) 1_555 . 1_555 N
N C1 D3 109.5(14) 1_555 . 1_555 N
D1 C1 D2 110.0(15) 1_555 . 1_555 N
D1 C1 D3 109.2(15) 1_555 . 1_555 N
D2 C1 D3 109.0(15) 1_555 . 1_555 N
N C2 D4 110.4(14) 1_555 . 1_555 N
N C2 D5 109.3(14) 1_555 . 1_555 N
N C2 D6 109.1(14) 1_555 . 1_555 N
D4 C2 D5 109.2(14) 1_555 . 1_555 N
D4 C2 D6 108.6(14) 1_555 . 1_555 N
D5 C2 D6 110.2(14) 1_555 . 1_555 N
N C3 D7 108.1(14) 1_555 . 1_555 N
N C3 D8 110.1(14) 1_555 . 1_555 N
N C3 D9 110.3(14) 1_555 . 1_555 N
D7 C3 D8 110.5(15) 1_555 . 1_555 N
D7 C3 D9 109.3(15) 1_555 . 1_555 N
D8 C3 D9 108.5(15) 1_555 . 1_555 N
N I Cl 176.7(21) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67223_26_30TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332028'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-06T21:06|PRL67223_26_30TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-06T21:06|PRL67223_26_30TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     1849000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   11.1248(30)
_cell_length_b                   10.5613(34)
_cell_length_c                   10.2626(34)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1205.8(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2050(17) 0.0371(18) 0.2582(21) 1.0 Uiso 0.0030(34) 8
C C1 0.2643(17) 0.1337(18) 0.3404(19) 1.0 Uiso 0.0030(34) 8
C C2 0.2954(19) -0.0473(19) 0.1946(20) 1.0 Uiso 0.0030(34) 8
C C3 0.1258(16) -0.0383(18) 0.3413(21) 1.0 Uiso 0.0030(34) 8
D D1 0.332(4) 0.1936(28) 0.2761(34) 1.0 Uiso 0.0125(34) 8
D D2 0.2004(34) 0.1933(34) 0.3786(30) 1.0 Uiso 0.0125(34) 8
D D3 0.3127(33) 0.0860(29) 0.4203(34) 1.0 Uiso 0.0125(34) 8
D D4 0.3572(33) 0.0099(35) 0.122(4) 1.0 Uiso 0.0125(34) 8
D D5 0.2578(31) -0.110(4) 0.150(4) 1.0 Uiso 0.0125(34) 8
D D6 0.3453(32) -0.0850(34) 0.265(4) 1.0 Uiso 0.0125(34) 8
D D7 0.1854(30) -0.1003(35) 0.416(4) 1.0 Uiso 0.0125(34) 8
D D8 0.0704(33) 0.0209(33) 0.389(4) 1.0 Uiso 0.0125(34) 8
D D9 0.0729(33) -0.1011(32) 0.2835(35) 1.0 Uiso 0.0125(34) 8
I I 0.099(4) 0.129(4) 0.113(4) 1.0 Uiso 0.020(7) 8
Cl Cl -0.0261(27) 0.2471(27) -0.0696(28) 1.0 Uiso 0.020(7) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.479(21) . 1_555 N
N C2 1.494(21) . 1_555 N
N C3 1.463(21) . 1_555 N
N D1 2.18(4) . 1_555 N
N D2 2.06(4) . 1_555 N
N D3 2.12(4) . 1_555 N
N D4 2.22(4) . 1_555 N
N D5 2.00(4) . 1_555 N
N D6 2.03(4) . 1_555 N
N D7 2.19(4) . 1_555 N
N D8 2.02(4) . 1_555 N
N D9 2.09(4) . 1_555 N
N I 2.13(5) . 1_555 N
C1 N 1.479(21) . 1_555 N
C1 D1 1.19(4) . 1_555 N
C1 D2 1.03(5) . 1_555 N
C1 D3 1.10(5) . 1_555 N
C1 D4 2.79(4) . 1_555 N
C1 D5 3.23(5) . 1_555 N
C1 D5 3.20(4) . 4_555 N
C1 D6 2.60(4) . 1_555 N
C1 D6 3.30(4) . 2_555 N
C1 D7 2.74(4) . 1_555 N
C1 D7 2.97(4) . 2_555 N
C1 D8 2.51(4) . 1_555 N
C1 D9 3.32(5) . 1_555 N
C1 I 2.97(5) . 1_555 N
C2 N 1.494(21) . 1_555 N
C2 D1 2.709(34) . 1_555 N
C2 D1 3.19(4) . 2_545 N
C2 D3 2.72(4) . 1_555 N
C2 D3 3.09(4) . 4_554 N
C2 D4 1.18(5) . 1_555 N
C2 D5 0.91(5) . 1_555 N
C2 D6 0.99(4) . 1_555 N
C2 D7 2.64(4) . 1_555 N
C2 D7 3.26(4) . 4_554 N
C2 D8 3.28(5) . 1_555 N
C2 D8 3.26(4) . -4_555 N
C2 D9 2.70(4) . 1_555 N
C2 D9 3.15(4) . -4_555 N
C2 I 2.99(5) . 1_555 N
C3 N 1.463(21) . 1_555 N
C3 D1 2.947(35) . 2_545 N
C3 D2 2.61(4) . 1_555 N
C3 D3 2.59(4) . 1_555 N
C3 D4 2.90(5) . 4_555 N
C3 D4 3.05(4) . -4_455 N
C3 D5 2.57(4) . 1_555 N
C3 D6 2.61(4) . 1_555 N
C3 D7 1.21(4) . 1_555 N
C3 D8 1.01(4) . 1_555 N
C3 D9 1.07(4) . 1_555 N
C3 I 2.95(5) . 1_555 N
D1 N 2.18(4) . 1_555 N
D1 C1 1.19(4) . 1_555 N
D1 C2 2.709(34) . 1_555 N
D1 C2 3.19(4) . 2_555 N
D1 C3 2.947(35) . 2_555 N
D1 D2 1.80(5) . 1_555 N
D1 D2 4.39(5) . -4_555 N
D1 D3 1.88(5) . 1_555 N
D1 D3 4.33(5) . 3_554 N
D1 D4 2.52(5) . 1_555 N
D1 D4 4.25(5) . 2_555 N
D1 D5 3.55(5) . 1_555 N
D1 D5 2.64(5) . 2_555 N
D1 D5 4.06(6) . 4_555 N
D1 D6 2.95(4) . 1_555 N
D1 D6 3.06(5) . 2_555 N
D1 D6 4.30(5) . -3_655 N
D1 D7 3.79(5) . 1_555 N
D1 D7 2.62(5) . 2_555 N
D1 D7 3.83(5) . 4_554 N
D1 D8 3.63(5) . 1_555 N
D1 D8 3.80(5) . 2_555 N
D1 D8 3.64(5) . -4_555 N
D1 D9 4.24(5) . 1_555 N
D1 D9 2.41(4) . 2_555 N
D1 D9 4.15(4) . -4_555 N
D1 I 3.16(6) . 1_555 N
D1 I 3.25(6) . -4_555 N
D1 Cl 2.71(5) . -2_555 N
D1 Cl 3.45(4) . -4_555 N
D2 N 2.06(4) . 1_555 N
D2 C1 1.03(5) . 1_555 N
D2 C3 2.61(4) . 1_555 N
D2 D1 1.80(5) . 1_555 N
D2 D1 4.39(5) . -4_455 N
D2 D3 1.74(5) . 1_555 N
D2 D3 4.17(4) . 2_555 N
D2 D4 3.71(5) . 1_555 N
D2 D4 4.31(6) . 2_555 N
D2 D4 4.37(5) . 3_555 N
D2 D4 3.35(4) . 4_555 N
D2 D4 4.28(6) . -4_455 N
D2 D5 4.02(6) . 1_555 N
D2 D5 3.17(5) . 2_555 N
D2 D5 2.96(5) . 4_555 N
D2 D6 3.55(5) . 1_555 N
D2 D6 2.67(5) . 2_555 N
D2 D6 4.16(5) . 4_555 N
D2 D7 3.13(5) . 1_555 N
D2 D7 2.55(5) . 2_555 N
D2 D8 2.33(5) . 1_555 N
D2 D8 4.30(5) . 2_555 N
D2 D9 3.55(6) . 1_555 N
D2 D9 3.47(5) . 2_555 N
D2 D9 4.09(6) . -3_555 N
D2 I 3.03(5) . 1_555 N
D2 I 3.25(6) . 3_555 N
D2 Cl 2.65(5) . 3_555 N
D2 Cl 3.66(4) . -4_555 N
D3 N 2.12(4) . 1_555 N
D3 C1 1.10(5) . 1_555 N
D3 C2 2.72(4) . 1_555 N
D3 C2 3.09(4) . 4_555 N
D3 C3 2.59(4) . 1_555 N
D3 D1 1.88(5) . 1_555 N
D3 D1 4.33(5) . 3_555 N
D3 D2 1.74(5) . 1_555 N
D3 D2 4.17(4) . 2_545 N
D3 D4 3.21(5) . 1_555 N
D3 D4 2.98(5) . 4_555 N
D3 D5 3.51(5) . 1_555 N
D3 D5 4.32(5) . 2_555 N
D3 D5 2.50(5) . 4_555 N
D3 D6 2.44(5) . 1_555 N
D3 D6 4.21(5) . 2_555 N
D3 D6 3.95(5) . 4_555 N
D3 D7 2.42(4) . 1_555 N
D3 D7 3.31(5) . 2_555 N
D3 D8 2.80(5) . 1_555 N
D3 D8 4.34(5) . -4_555 N
D3 D9 3.60(5) . 1_555 N
D3 D9 3.81(4) . 2_555 N
D3 D9 3.94(5) . 4_555 N
D3 D9 4.08(4) . -4_555 N
D3 I 3.97(7) . 1_555 N
D3 I 3.17(6) . 4_555 N
D3 I 3.24(6) . -4_555 N
D3 Cl 2.91(4) . -4_555 N
D4 N 2.22(4) . 1_555 N
D4 C1 2.79(4) . 1_555 N
D4 C2 1.18(5) . 1_555 N
D4 C3 2.90(5) . 4_554 N
D4 C3 3.05(4) . -4_555 N
D4 D1 2.52(5) . 1_555 N
D4 D1 4.25(5) . 2_545 N
D4 D2 3.71(5) . 1_555 N
D4 D2 4.31(6) . 2_545 N
D4 D2 4.37(5) . 3_554 N
D4 D2 3.35(4) . 4_554 N
D4 D2 4.28(6) . -4_555 N
D4 D3 3.21(5) . 1_555 N
D4 D3 2.98(5) . 4_554 N
D4 D4 4.05(8) . -1_655 N
D4 D5 1.70(5) . 1_555 N
D4 D5 4.23(5) . 2_555 N
D4 D6 1.78(5) . 1_555 N
D4 D6 4.37(4) . 4_554 N
D4 D7 3.76(6) . 1_555 N
D4 D7 2.36(5) . 4_554 N
D4 D7 3.85(5) . -4_555 N
D4 D8 4.21(5) . 1_555 N
D4 D8 2.54(5) . 4_554 N
D4 D8 2.38(5) . -4_555 N
D4 D9 3.76(5) . 1_555 N
D4 D9 3.69(6) . 4_554 N
D4 D9 2.84(5) . -4_555 N
D4 I 3.14(6) . 1_555 N
D4 I 4.05(6) . 2_545 N
D4 I 4.03(6) . -4_555 N
D4 Cl 3.89(4) . 2_545 N
D4 Cl 2.93(5) . -2_555 N
D5 N 2.00(4) . 1_555 N
D5 C1 3.23(5) . 1_555 N
D5 C1 3.20(4) . 4_554 N
D5 C2 0.91(5) . 1_555 N
D5 C3 2.57(4) . 1_555 N
D5 D1 3.55(5) . 1_555 N
D5 D1 2.64(5) . 2_545 N
D5 D1 4.06(6) . 4_554 N
D5 D2 4.02(6) . 1_555 N
D5 D2 3.17(5) . 2_545 N
D5 D2 2.96(5) . 4_554 N
D5 D3 3.51(5) . 1_555 N
D5 D3 4.32(5) . 2_545 N
D5 D3 2.50(5) . 4_554 N
D5 D4 1.70(5) . 1_555 N
D5 D4 4.23(5) . 2_545 N
D5 D6 1.55(6) . 1_555 N
D5 D7 2.85(5) . 1_555 N
D5 D7 3.97(5) . 3_544 N
D5 D7 3.33(6) . 4_554 N
D5 D8 3.51(6) . 1_555 N
D5 D8 3.42(5) . 4_554 N
D5 D8 3.76(5) . -4_555 N
D5 D9 2.47(5) . 1_555 N
D5 D9 3.57(5) . -4_555 N
D5 I 3.10(6) . 1_555 N
D5 I 3.21(6) . 2_545 N
D5 Cl 3.07(6) . -1_555 N
D6 N 2.03(4) . 1_555 N
D6 C1 2.60(4) . 1_555 N
D6 C1 3.30(4) . 2_545 N
D6 C2 0.99(4) . 1_555 N
D6 C3 2.61(4) . 1_555 N
D6 D1 2.95(4) . 1_555 N
D6 D1 3.06(5) . 2_545 N
D6 D1 4.30(5) . -3_645 N
D6 D2 3.55(5) . 1_555 N
D6 D2 2.67(5) . 2_545 N
D6 D2 4.16(5) . 4_554 N
D6 D3 2.44(5) . 1_555 N
D6 D3 4.21(5) . 2_545 N
D6 D3 3.95(5) . 4_554 N
D6 D4 1.78(5) . 1_555 N
D6 D4 4.37(4) . 4_555 N
D6 D5 1.55(6) . 1_555 N
D6 D7 2.37(5) . 1_555 N
D6 D7 4.09(5) . 4_554 N
D6 D7 4.22(5) . -4_555 N
D6 D8 3.50(5) . 1_555 N
D6 D8 4.02(5) . 4_554 N
D6 D8 3.17(5) . -4_555 N
D6 D9 3.04(5) . 1_555 N
D6 D9 2.59(5) . -4_555 N
D6 I 3.88(7) . 1_555 N
D6 I 3.46(6) . 2_545 N
D6 I 3.66(6) . 4_555 N
D6 I 3.83(7) . -4_555 N
D6 Cl 3.14(5) . 4_555 N
D7 N 2.19(4) . 1_555 N
D7 C1 2.74(4) . 1_555 N
D7 C1 2.97(4) . 2_545 N
D7 C2 2.64(4) . 1_555 N
D7 C2 3.26(4) . 4_555 N
D7 C3 1.21(4) . 1_555 N
D7 D1 3.79(5) . 1_555 N
D7 D1 2.62(5) . 2_545 N
D7 D1 3.83(5) . 4_555 N
D7 D2 3.13(5) . 1_555 N
D7 D2 2.55(5) . 2_545 N
D7 D3 2.42(4) . 1_555 N
D7 D3 3.31(5) . 2_545 N
D7 D4 3.76(6) . 1_555 N
D7 D4 2.36(5) . 4_555 N
D7 D4 3.85(5) . -4_455 N
D7 D5 2.85(5) . 1_555 N
D7 D5 3.97(5) . 3_545 N
D7 D5 3.33(6) . 4_555 N
D7 D6 2.37(5) . 1_555 N
D7 D6 4.09(5) . 4_555 N
D7 D6 4.22(5) . -4_455 N
D7 D8 1.83(5) . 1_555 N
D7 D8 3.57(5) . -1_556 N
D7 D9 1.85(5) . 1_555 N
D7 I 4.06(6) . 1_555 N
D7 I 3.15(6) . 4_555 N
D7 Cl 2.87(4) . -3_545 N
D8 N 2.02(4) . 1_555 N
D8 C1 2.51(4) . 1_555 N
D8 C2 3.28(5) . 1_555 N
D8 C2 3.26(4) . -4_455 N
D8 C3 1.01(4) . 1_555 N
D8 D1 3.63(5) . 1_555 N
D8 D1 3.80(5) . 2_545 N
D8 D1 3.64(5) . -4_455 N
D8 D2 2.33(5) . 1_555 N
D8 D2 4.30(5) . 2_545 N
D8 D3 2.80(5) . 1_555 N
D8 D3 4.34(5) . -4_455 N
D8 D4 4.21(5) . 1_555 N
D8 D4 2.54(5) . 4_555 N
D8 D4 2.38(5) . -4_455 N
D8 D5 3.51(6) . 1_555 N
D8 D5 3.42(5) . 4_555 N
D8 D5 3.76(5) . -4_455 N
D8 D6 3.50(5) . 1_555 N
D8 D6 4.02(5) . 4_555 N
D8 D6 3.17(5) . -4_455 N
D8 D7 1.83(5) . 1_555 N
D8 D7 3.57(5) . -1_556 N
D8 D8 2.79(7) . -1_556 N
D8 D9 1.69(5) . 1_555 N
D8 D9 3.81(6) . -1_556 N
D8 I 3.07(6) . 1_555 N
D8 Cl 2.71(5) . 3_555 N
D8 Cl 3.47(4) . -3_545 N
D9 N 2.09(4) . 1_555 N
D9 C1 3.32(5) . 1_555 N
D9 C2 2.70(4) . 1_555 N
D9 C2 3.15(4) . -4_455 N
D9 C3 1.07(4) . 1_555 N
D9 D1 4.24(5) . 1_555 N
D9 D1 2.41(4) . 2_545 N
D9 D1 4.15(4) . -4_455 N
D9 D2 3.55(6) . 1_555 N
D9 D2 3.47(5) . 2_545 N
D9 D2 4.09(6) . -3_545 N
D9 D3 3.60(5) . 1_555 N
D9 D3 3.81(4) . 2_545 N
D9 D3 3.94(5) . 4_554 N
D9 D3 4.08(4) . -4_455 N
D9 D4 3.76(5) . 1_555 N
D9 D4 3.69(6) . 4_555 N
D9 D4 2.84(5) . -4_455 N
D9 D5 2.47(5) . 1_555 N
D9 D5 3.57(5) . -4_455 N
D9 D6 3.04(5) . 1_555 N
D9 D6 2.59(5) . -4_455 N
D9 D7 1.85(5) . 1_555 N
D9 D8 1.69(5) . 1_555 N
D9 D8 3.81(6) . -1_556 N
D9 I 3.01(5) . 1_555 N
D9 I 3.59(6) . -3_545 N
D9 Cl 2.73(5) . -1_555 N
D9 Cl 3.39(4) . -3_545 N
I N 2.13(5) . 1_555 N
I C1 2.97(5) . 1_555 N
I C2 2.99(5) . 1_555 N
I C3 2.95(5) . 1_555 N
I D1 3.16(6) . 1_555 N
I D1 3.25(6) . -4_455 N
I D2 3.03(5) . 1_555 N
I D2 3.25(6) . 3_554 N
I D3 3.97(7) . 1_555 N
I D3 3.17(6) . 4_554 N
I D3 3.24(6) . -4_455 N
I D4 3.14(6) . 1_555 N
I D4 4.05(6) . 2_555 N
I D4 4.03(6) . -4_455 N
I D5 3.10(6) . 1_555 N
I D5 3.21(6) . 2_555 N
I D6 3.88(7) . 1_555 N
I D6 3.46(6) . 2_555 N
I D6 3.66(6) . 4_554 N
I D6 3.83(7) . -4_455 N
I D7 4.06(6) . 1_555 N
I D7 3.15(6) . 4_554 N
I D8 3.07(6) . 1_555 N
I D9 3.01(5) . 1_555 N
I D9 3.59(6) . -3_555 N
I Cl 2.65(5) . 1_555 N
Cl D1 2.71(5) . -2_455 N
Cl D1 3.45(4) . -4_455 N
Cl D2 2.65(5) . 3_554 N
Cl D2 3.66(4) . -4_455 N
Cl D3 2.91(4) . -4_455 N
Cl D4 3.89(4) . 2_555 N
Cl D4 2.93(5) . -2_455 N
Cl D5 3.07(6) . -1_555 N
Cl D6 3.14(5) . 4_554 N
Cl D7 2.87(4) . -3_555 N
Cl D8 2.71(5) . 3_554 N
Cl D8 3.47(4) . -3_555 N
Cl D9 2.73(5) . -1_555 N
Cl D9 3.39(4) . -3_555 N
Cl I 2.65(5) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 111.1(16) 1_555 . 1_555 N
C1 N C3 108.1(16) 1_555 . 1_555 N
C1 N I 109.4(17) 1_555 . 1_555 N
C2 N C3 109.6(16) 1_555 . 1_555 N
C2 N I 109.8(19) 1_555 . 1_555 N
C3 N I 108.8(17) 1_555 . 1_555 N
N C1 D1 109.5(14) 1_555 . 1_555 N
N C1 D2 109.4(14) 1_555 . 1_555 N
N C1 D3 109.1(14) 1_555 . 1_555 N
D1 C1 D2 109.0(15) 1_555 . 1_555 N
D1 C1 D3 110.3(15) 1_555 . 1_555 N
D2 C1 D3 109.5(15) 1_555 . 1_555 N
N C2 D4 111.2(13) 1_555 . 1_555 N
N C2 D5 110.2(15) 1_555 . 1_555 N
N C2 D6 107.4(14) 1_555 . 1_555 N
D4 C2 D5 108.7(15) 1_555 . 1_555 N
D4 C2 D6 109.8(14) 1_555 . 1_555 N
D5 C2 D6 109.5(15) 1_555 . 1_555 N
N C3 D7 109.6(14) 1_555 . 1_555 N
N C3 D8 108.4(14) 1_555 . 1_555 N
N C3 D9 110.2(14) 1_555 . 1_555 N
D7 C3 D8 111.1(15) 1_555 . 1_555 N
D7 C3 D9 108.7(15) 1_555 . 1_555 N
D8 C3 D9 108.7(15) 1_555 . 1_555 N
C2 D5 D6 37.1(15) 1_555 . 1_555 N
C2 D6 D5 33.4(14) 1_555 . 1_555 N
N I Cl 178.1(25) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67120_31_42TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332036'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:49|PRL67120_31_42TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:49|PRL67120_31_42TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     2829000
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   10.5269(18)
_cell_length_b                   7.6534(9)
_cell_length_c                   8.1036(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     652.88(9)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
_diffrn_ambient_temperature      250
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2440(11) 0.25 0.2770(11) 1.0 Uiso 0.0071(16) 4
C C1 -0.1647(8) 0.0936(9) 0.2922(9) 1.0 Uiso 0.0071(16) 8
C C2 -0.3148(11) 0.25 0.1216(11) 1.0 Uiso 0.0071(16) 4
D D1 -0.1164(12) 0.0945(17) 0.4104(12) 1.0 Uiso 0.0250(18) 8
D D2 -0.2274(12) -0.0208(12) 0.2854(18) 1.0 Uiso 0.0250(18) 8
D D3 -0.0976(10) 0.0917(16) 0.1931(14) 1.0 Uiso 0.0250(18) 8
D D4 -0.2476(14) 0.25 0.0189(16) 1.0 Uiso 0.0250(18) 4
D D5 -0.3772(12) 0.1343(14) 0.1151(14) 1.0 Uiso 0.0250(18) 8
I I1 -0.3935(21) 0.25 0.4854(24) 1.0 Uiso 0.025(4) 4
I I2 -0.5636(18) 0.25 0.7792(29) 1.0 Uiso 0.025(4) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.465(7) . 1_555 N
N1 C1 1.465(7) . 3_555 N
N1 C2 1.464(9) . 1_555 N
N1 I1 2.308(24) . 1_555 N
C1 N1 1.465(7) . 1_555 N
C1 D1 1.085(8) . 1_555 N
C1 D2 1.098(8) . 1_555 N
C1 D3 1.070(8) . 1_555 N
C1 I1 3.112(21) . 1_555 N
C2 N1 1.464(9) . 1_555 N
C2 D4 1.092(9) . 1_555 N
C2 D5 1.103(8) . 1_555 N
C2 D5 1.103(8) . 3_555 N
C2 I1 3.062(23) . 1_555 N
D1 C1 1.085(8) . 1_555 N
D1 D2 1.781(13) . 1_555 N
D1 D3 1.773(12) . 1_555 N
D1 I2 2.837(23) . -2_556 N
D2 C1 1.098(8) . 1_555 N
D2 D1 1.781(13) . 1_555 N
D2 D3 1.780(12) . 1_555 N
D2 I1 3.159(20) . 1_555 N
D2 I2 2.862(18) . -1_456 N
D3 C1 1.070(8) . 1_555 N
D3 D1 1.773(12) . 1_555 N
D3 D2 1.780(12) . 1_555 N
D3 I1 3.111(15) . 2_444 N
D3 I1 2.859(22) . -2_555 N
D4 C2 1.092(9) . 1_555 N
D4 D5 1.803(14) . 1_555 N
D4 D5 1.803(14) . 3_555 N
D4 I2 3.097(25) . -2_555 N
D5 C2 1.103(8) . 1_555 N
D5 D4 1.803(14) . 1_555 N
D5 D5 1.771(22) . 3_555 N
D5 I1 3.133(21) . 1_555 N
D5 I2 3.126(12) . -1_456 N
I1 N1 2.308(24) . 1_555 N
I1 C1 3.112(21) . 1_555 N
I1 C1 3.112(21) . 3_555 N
I1 C2 3.062(23) . 1_555 N
I1 D2 3.159(20) . 1_555 N
I1 D2 3.159(20) . 3_555 N
I1 D3 3.111(15) . 2_455 N
I1 D3 3.111(15) . 4_455 N
I1 D3 2.859(22) . -2_455 N
I1 D3 2.859(22) . -4_455 N
I1 D5 3.133(21) . 1_555 N
I1 D5 3.133(21) . 3_555 N
I1 I2 2.979(30) . 1_555 N
I1 I2 3.963(31) . -2_556 N
I2 D1 2.837(23) . -2_456 N
I2 D1 2.837(23) . -4_456 N
I2 D2 2.862(18) . -1_456 N
I2 D2 2.862(18) . -3_456 N
I2 D4 3.097(25) . -2_455 N
I2 D5 3.126(12) . -1_456 N
I2 D5 3.126(12) . -3_456 N
I2 I1 2.979(30) . 1_555 N
I2 I1 3.963(31) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 109.6(10) 1_555 . 3_555 N
C1 N1 C2 111.3(6) 1_555 . 1_555 N
C1 N1 I1 109.1(6) 1_555 . 1_555 N
C1 N1 C2 111.3(6) 3_555 . 1_555 N
C1 N1 I1 109.1(6) 3_555 . 1_555 N
C2 N1 I1 106.4(9) 1_555 . 1_555 N
N1 C1 D1 109.6(8) 1_555 . 1_555 N
N1 C1 D2 107.7(7) 1_555 . 1_555 N
N1 C1 D3 108.9(8) 1_555 . 1_555 N
D1 C1 D2 109.3(9) 1_555 . 1_555 N
D1 C1 D3 110.7(8) 1_555 . 1_555 N
D2 C1 D3 110.4(8) 1_555 . 1_555 N
N1 C2 D4 109.0(10) 1_555 . 1_555 N
N1 C2 D5 110.1(8) 1_555 . 1_555 N
N1 C2 D5 110.1(8) 1_555 . 3_555 N
D4 C2 D5 110.4(8) 1_555 . 1_555 N
D4 C2 D5 110.4(8) 1_555 . 3_555 N
D5 C2 D5 106.7(18) 1_555 . 3_555 N
N1 I1 I2 173.9(11) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67239_44_60TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332032'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-11T17:59|PRL67239_44_60TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-11T17:59|PRL67239_44_60TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     5740000
_diffrn_ambient_temperature      250
_pd_phase_name                   'TMEICl H-calc.cif'
_cell_length_a                   10.6723(28)
_cell_length_b                   10.0954(27)
_cell_length_c                   9.8461(26)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1060.83(27)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N 0.2034(14) 0.0340(13) 0.2652(14) 1.0 Uiso 0.0031(30) 8
C C1 0.2650(14) 0.1374(14) 0.3483(15) 1.0 Uiso 0.0031(30) 8
C C2 0.3017(16) -0.0509(16) 0.2042(15) 1.0 Uiso 0.0031(30) 8
C C3 0.1278(13) -0.0450(15) 0.3604(15) 1.0 Uiso 0.0031(30) 8
D D1 0.3296(33) 0.1955(26) 0.2838(30) 1.0 Uiso 0.0127(31) 8
D D2 0.1920(26) 0.2046(31) 0.3923(30) 1.0 Uiso 0.0127(31) 8
D D3 0.3206(29) 0.0880(24) 0.435(4) 1.0 Uiso 0.0127(31) 8
D D4 0.3627(30) 0.0111(28) 0.1346(34) 1.0 Uiso 0.0127(31) 8
D D5 0.2561(29) -0.1331(34) 0.1438(34) 1.0 Uiso 0.0127(31) 8
D D6 0.3597(26) -0.0939(28) 0.2852(28) 1.0 Uiso 0.0127(31) 8
D D7 0.1838(26) -0.0915(30) 0.4246(31) 1.0 Uiso 0.0127(31) 8
D D8 0.0654(29) 0.0200(30) 0.4164(31) 1.0 Uiso 0.0127(31) 8
D D9 0.0722(29) -0.1181(31) 0.3033(28) 1.0 Uiso 0.0127(31) 8
I I 0.110(4) 0.123(4) 0.105(4) 1.0 Uiso 0.009(5) 8
Cl Cl -0.0425(23) 0.2424(23) -0.0822(24) 1.0 Uiso 0.009(5) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 8.0
D 72.0
C 24.0
I 8.0
Cl 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 Cl I N'
_chemical_formula_weight         230.52
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C1 1.480(9) . 1_555 N
N C2 1.481(9) . 1_555 N
N C3 1.472(9) . 1_555 N
N D7 2.027(28) . 1_555 N
N I 2.07(4) . 1_555 N
C1 N 1.480(9) . 1_555 N
C1 D1 1.11(4) . 1_555 N
C1 D2 1.12(4) . 1_555 N
C1 D3 1.15(4) . 1_555 N
C1 I 2.915(35) . 1_555 N
C2 N 1.481(9) . 1_555 N
C2 D4 1.13(4) . 1_555 N
C2 D5 1.13(4) . 1_555 N
C2 D6 1.099(34) . 1_555 N
C2 I 2.87(4) . 1_555 N
C3 N 1.472(9) . 1_555 N
C3 D7 0.99(4) . 1_555 N
C3 D8 1.08(4) . 1_555 N
C3 D9 1.10(4) . 1_555 N
D1 C1 1.11(4) . 1_555 N
D1 D2 1.82(4) . 1_555 N
D1 D3 1.84(4) . 1_555 N
D1 Cl 2.49(4) . -2_555 N
D2 C1 1.12(4) . 1_555 N
D2 D1 1.82(4) . 1_555 N
D2 D3 1.86(5) . 1_555 N
D2 I 2.86(5) . 3_555 N
D2 Cl 2.57(4) . 3_555 N
D3 C1 1.15(4) . 1_555 N
D3 D1 1.84(4) . 1_555 N
D3 D2 1.86(5) . 1_555 N
D3 I 2.81(5) . 4_555 N
D3 Cl 2.581(35) . -4_555 N
D4 C2 1.13(4) . 1_555 N
D4 D5 1.85(4) . 1_555 N
D4 D6 1.82(4) . 1_555 N
D5 C2 1.13(4) . 1_555 N
D5 D4 1.85(4) . 1_555 N
D5 D6 1.82(4) . 1_555 N
D5 I 2.87(5) . 2_545 N
D5 Cl 2.60(5) . -1_555 N
D6 C2 1.099(34) . 1_555 N
D6 D4 1.82(4) . 1_555 N
D6 D5 1.82(4) . 1_555 N
D7 N 2.027(28) . 1_555 N
D7 C3 0.99(4) . 1_555 N
D7 D8 1.69(4) . 1_555 N
D7 D9 1.71(4) . 1_555 N
D7 I 2.85(5) . 4_555 N
D8 C3 1.08(4) . 1_555 N
D8 D7 1.69(4) . 1_555 N
D8 D9 1.79(4) . 1_555 N
D8 Cl 2.66(4) . 3_555 N
D9 C3 1.10(4) . 1_555 N
D9 D7 1.71(4) . 1_555 N
D9 D8 1.79(4) . 1_555 N
D9 Cl 2.53(4) . -1_555 N
I N 2.07(4) . 1_555 N
I C1 2.915(35) . 1_555 N
I C2 2.87(4) . 1_555 N
I D2 2.86(5) . 3_554 N
I D3 2.81(5) . 4_554 N
I D5 2.87(5) . 2_555 N
I D7 2.85(5) . 4_554 N
I Cl 2.74(4) . 1_555 N
Cl D1 2.49(4) . -2_455 N
Cl D2 2.57(4) . 3_554 N
Cl D3 2.581(35) . -4_455 N
Cl D5 2.60(5) . -1_555 N
Cl D8 2.66(4) . 3_554 N
Cl D9 2.53(4) . -1_555 N
Cl I 2.74(4) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N C2 108.5(12) 1_555 . 1_555 N
C1 N C3 105.9(11) 1_555 . 1_555 N
C1 N I 109.1(12) 1_555 . 1_555 N
C2 N C3 109.5(11) 1_555 . 1_555 N
C2 N I 106.6(14) 1_555 . 1_555 N
C3 N I 117.1(16) 1_555 . 1_555 N
N C1 D1 109.49(22) 1_555 . 1_555 N
N C1 D2 109.45(22) 1_555 . 1_555 N
N C1 D3 109.44(22) 1_555 . 1_555 N
D1 C1 D2 109.51(22) 1_555 . 1_555 N
D1 C1 D3 109.46(22) 1_555 . 1_555 N
D2 C1 D3 109.49(22) 1_555 . 1_555 N
N C2 D4 109.43(22) 1_555 . 1_555 N
N C2 D5 109.46(22) 1_555 . 1_555 N
N C2 D6 109.47(22) 1_555 . 1_555 N
D4 C2 D5 109.49(22) 1_555 . 1_555 N
D4 C2 D6 109.47(22) 1_555 . 1_555 N
D5 C2 D6 109.49(22) 1_555 . 1_555 N
N C3 D7 109.41(22) 1_555 . 1_555 N
N C3 D8 109.47(22) 1_555 . 1_555 N
N C3 D9 109.48(22) 1_555 . 1_555 N
D7 C3 D8 109.50(22) 1_555 . 1_555 N
D7 C3 D9 109.47(22) 1_555 . 1_555 N
D8 C3 D9 109.50(22) 1_555 . 1_555 N
N I Cl 171.9(20) 1_555 . 1_555 N
####################################################################### 
# 
# 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_PRL67152_59_60TNS_25_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2332038'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;

_pd_block_id                     
2023-07-13T11:51|PRL67152_59_60TNS_25_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2023-07-13T11:51|PRL67152_59_60TNS_25_H_01|WGM|PEARL

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    250

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS
_diffrn_measurement_pressure     4960000
_pd_phase_name                   TMEAMI.cif
_cell_length_a                   10.2662(16)
_cell_length_b                   7.4188(8)
_cell_length_c                   8.0016(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     609.43(9)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
_diffrn_ambient_temperature      250
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 -0.2415(10) 0.25 0.2753(11) 1.0 Uiso 0.0088(16) 4
C C1 -0.1607(7) 0.0891(9) 0.2971(10) 1.0 Uiso 0.0088(16) 8
C C2 -0.3155(11) 0.25 0.1173(11) 1.0 Uiso 0.0088(16) 4
D D1 -0.1121(11) 0.0910(16) 0.4193(12) 1.0 Uiso 0.0240(18) 8
D D2 -0.2239(12) -0.0303(13) 0.2892(17) 1.0 Uiso 0.0240(18) 8
D D3 -0.0898(9) 0.0868(16) 0.1959(13) 1.0 Uiso 0.0240(18) 8
D D4 -0.2472(16) 0.25 0.0119(16) 1.0 Uiso 0.0240(18) 4
D D5 -0.3750(12) 0.1279(14) 0.1133(14) 1.0 Uiso 0.0240(18) 8
I I1 -0.3862(20) 0.25 0.4975(25) 1.0 Uiso 0.0184(33) 4
I I2 -0.5628(17) 0.25 0.7718(25) 1.0 Uiso 0.0184(33) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
N 4.0
D 36.0
C 12.0
I 8.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3 D9 I2 N'
_chemical_formula_weight         321.97
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.464(7) . 1_555 N
N1 C1 1.464(7) . 3_555 N
N1 C2 1.475(8) . 1_555 N
N1 I1 2.317(24) . 1_555 N
C1 N1 1.464(7) . 1_555 N
C1 D1 1.098(8) . 1_555 N
C1 D2 1.099(8) . 1_555 N
C1 D3 1.089(8) . 1_555 N
C2 N1 1.475(8) . 1_555 N
C2 D4 1.097(9) . 1_555 N
C2 D5 1.093(8) . 1_555 N
C2 D5 1.093(8) . 3_555 N
D1 C1 1.098(8) . 1_555 N
D1 D2 1.792(12) . 1_555 N
D1 D3 1.802(12) . 1_555 N
D1 I2 2.785(21) . -2_556 N
D2 C1 1.099(8) . 1_555 N
D2 D1 1.792(12) . 1_555 N
D2 D3 1.790(12) . 1_555 N
D2 I2 2.774(17) . -1_456 N
D3 C1 1.089(8) . 1_555 N
D3 D1 1.802(12) . 1_555 N
D3 D2 1.790(12) . 1_555 N
D3 I1 2.869(20) . -2_555 N
D4 C2 1.097(9) . 1_555 N
D4 D5 1.789(13) . 1_555 N
D4 D5 1.789(13) . 3_555 N
D5 C2 1.093(8) . 1_555 N
D5 D4 1.789(13) . 1_555 N
D5 D5 1.812(20) . 3_555 N
I1 N1 2.317(24) . 1_555 N
I1 D3 2.869(20) . -2_455 N
I1 D3 2.869(20) . -4_455 N
I1 I2 2.846(29) . 1_555 N
I1 I2 3.799(28) . -2_556 N
I2 D1 2.785(21) . -2_456 N
I2 D1 2.785(21) . -4_456 N
I2 D2 2.774(17) . -1_456 N
I2 D2 2.774(17) . -3_456 N
I2 I1 2.846(29) . 1_555 N
I2 I1 3.799(28) . -2_456 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C1 109.3(9) 1_555 . 3_555 N
C1 N1 C2 113.2(5) 1_555 . 1_555 N
C1 N1 I1 105.8(5) 1_555 . 1_555 N
C1 N1 C2 113.2(5) 3_555 . 1_555 N
C1 N1 I1 105.8(5) 3_555 . 1_555 N
C2 N1 I1 109.1(8) 1_555 . 1_555 N
N1 C1 D1 110.7(8) 1_555 . 1_555 N
N1 C1 D2 108.4(7) 1_555 . 1_555 N
N1 C1 D3 107.6(8) 1_555 . 1_555 N
D1 C1 D2 109.3(8) 1_555 . 1_555 N
D1 C1 D3 111.0(8) 1_555 . 1_555 N
D2 C1 D3 109.8(9) 1_555 . 1_555 N
N1 C2 D4 109.2(10) 1_555 . 1_555 N
N1 C2 D5 108.2(7) 1_555 . 1_555 N
N1 C2 D5 108.2(7) 1_555 . 3_555 N
D4 C2 D5 109.5(8) 1_555 . 1_555 N
D4 C2 D5 109.5(8) 1_555 . 3_555 N
D5 C2 D5 112.0(17) 1_555 . 3_555 N
N1 I1 I2 180.000(6) 1_555 . 1_555 N
