# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_DBS_Br_DFT
_database_code_depnum_ccdc_archive 'CCDC 2203284'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           CRYSTAL17


_chemical_formula_moiety         'C20 H21 Br O5'

_cell_length_a                   4.7266
_cell_length_b                   14.1047
_cell_length_c                   27.7889
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1852.6

_symmetry_Int_Tables_number      19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.15823 0.50721 0.98938
C2 C 0.95650 0.52954 0.95450
C3 C 0.85244 0.45902 0.92375
C4 C 0.94651 0.36554 0.92909
C5 C 1.14689 0.34317 0.96430
C6 C 1.25406 0.41402 0.99437
C7 C 0.62700 0.48440 0.88751
C8 C 0.42833 0.61102 0.84517
C9 C 0.40314 0.44216 0.81554
C10 C 0.39283 0.54744 0.80106
O11 O 0.63783 0.42330 0.84689
O12 O 0.66373 0.57955 0.87315
C13 C 0.61415 0.51072 0.72720
O14 O 0.65803 0.41331 0.74004
O15 O 0.61964 0.56787 0.76834
C16 C 0.84045 0.54377 0.69259
C17 C 0.95282 0.63528 0.69686
C18 C 0.92698 0.48609 0.65429
C19 C 1.14862 0.66874 0.66326
C20 C 1.12403 0.51956 0.62091
C21 C 1.23498 0.61096 0.62519
C22 C 0.43208 0.38104 0.77072
C23 C 0.47742 0.71506 0.83214
C24 C 0.59324 0.77419 0.87343
O25 O 0.21654 0.74922 0.81356
Br26 Br 0.35200 0.77510 0.93154
H27 H 1.24213 0.56336 1.01196
H28 H 0.88132 0.60169 0.95064
H29 H 0.86502 0.31076 0.90558
H30 H 1.22227 0.27074 0.96802
H31 H 1.41425 0.39705 1.02098
H32 H 0.41716 0.47730 0.90404
H33 H 0.23339 0.60609 0.86654
H34 H 0.20375 0.42394 0.83368
H35 H 0.18853 0.56255 0.78400
H36 H 0.40479 0.51542 0.71021
H37 H 0.89104 0.67920 0.72703
H38 H 0.84517 0.41478 0.65037
H39 H 1.23260 0.74004 0.66669
H40 H 1.19083 0.47411 0.59155
H41 H 1.38924 0.63632 0.59928
H42 H 0.25206 0.80831 0.79637
H43 H 0.48165 0.30776 0.78010
H44 H 0.23063 0.38301 0.75102
H45 H 0.64518 0.71792 0.80483
H46 H 0.61015 0.84821 0.86268
H47 H 0.79953 0.74868 0.88497


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 80
H 84
Br 4
O 20

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C20 H21 Br O5'
_chemical_formula_weight         421.29
_diffrn_ambient_temperature      294
####################################################################### 
# 
# 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_DBS_I_DFT
_database_code_depnum_ccdc_archive 'CCDC 2203289'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           CRYSTAL17


_chemical_formula_moiety         'C20 H21 I O5'

_cell_length_a                   4.73828
_cell_length_b                   14.15260
_cell_length_c                   27.89976
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1870.929

_symmetry_Int_Tables_number      19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.15424 0.49953 0.98993
C2 C 0.95179 0.52191 0.95544
C3 C 0.85197 0.45237 0.92403
C4 C 0.95053 0.35955 0.92842
C5 C 1.15107 0.33701 0.96334
C6 C 1.25444 0.40705 0.994
C7 C 0.6271 0.47834 0.88804
C8 C 0.43269 0.60539 0.84597
C9 C 0.40238 0.43725 0.81633
C10 C 0.39527 0.54226 0.80195
O11 O 0.63581 0.41758 0.84755
O12 O 0.66648 0.57316 0.87381
C13 C 0.61205 0.50487 0.72817
O14 O 0.6537 0.40762 0.74081
O15 O 0.62138 0.56179 0.76918
C16 C 0.83655 0.53716 0.69329
C17 C 0.95133 0.62805 0.69726
C18 C 0.91852 0.47941 0.65497
C19 C 1.14581 0.66062 0.66345
C20 C 1.11359 0.51208 0.62131
C21 C 1.22773 0.60273 0.62538
C22 C 0.4289 0.37613 0.77168
C23 C 0.4841 0.70914 0.83336
C24 C 0.59991 0.76759 0.87463
O25 O 0.22557 0.74384 0.81445
I26 I 0.34359 0.76844 0.93988
H27 H 1.23602 0.55528 1.01273
H28 H 0.87247 0.59343 0.95247
H29 H 0.87234 0.30547 0.90438
H30 H 1.23009 0.26519 0.96636
H31 H 1.41498 0.39003 1.02037
H32 H 0.41773 0.47197 0.90459
H33 H 0.23797 0.60081 0.86724
H34 H 0.20294 0.41976 0.8344
H35 H 0.19164 0.558 0.78505
H36 H 0.40232 0.51035 0.71158
H37 H 0.89247 0.67217 0.72736
H38 H 0.83479 0.40858 0.65131
H39 H 1.23244 0.73134 0.66676
H40 H 1.17567 0.46647 0.59189
H41 H 1.38077 0.62746 0.59929
H42 H 0.263 0.80204 0.79686
H43 H 0.47737 0.30305 0.7811
H44 H 0.22722 0.37836 0.75226
H45 H 0.6526 0.7117 0.80631
H46 H 0.61447 0.84173 0.86452
H47 H 0.80586 0.74246 0.88619


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 80
H 84
I 4
O 20

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C20 H21 I O5'
_chemical_formula_weight         468.29
_diffrn_ambient_temperature      294
####################################################################### 
# 
# 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_C20_H21_I_O5
_database_code_depnum_ccdc_archive 'CCDC 2203285'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

# phase info for C20 H21 I O5 follows
_pd_phase_name                   'C20 H21 I O5'
_cell_measurement_temperature    ?
_cell_length_a                   4.74124(17)
_cell_length_b                   14.1593(5)
_cell_length_c                   27.9107(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1873.72(8)
_exptl_crystal_density_diffrn    1.6600
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
C1 C 1.122(8) 0.4797(19) 0.9916(12) 1.0000 Uiso 0.010(4) 4
C2 C 0.902(7) 0.5040(16) 0.9613(10) 1.0000 Uiso 0.010 4
C3 C 0.819(7) 0.4431(15) 0.9248(10) 1.0000 Uiso 0.010 4
C4 C 0.922(7) 0.3493(14) 0.9242(10) 1.0000 Uiso 0.010 4
C5 C 1.135(8) 0.3228(15) 0.9561(13) 1.0000 Uiso 0.010 4
C6 C 1.234(6) 0.3882(20) 0.9905(11) 1.0000 Uiso 0.010 4
C7 C 0.593(8) 0.4748(22) 0.8880(14) 1.0000 Uiso 0.010 4
C8 C 0.414(10) 0.601(3) 0.8454(19) 1.0000 Uiso 0.010 4
C9 C 0.382(12) 0.435(5) 0.8144(18) 1.0000 Uiso 0.010 4
C10 C 0.394(15) 0.540(5) 0.7996(23) 1.0000 Uiso 0.010 4
O11 O 0.590(9) 0.4106(22) 0.8487(11) 1.0000 Uiso 0.010 4
O12 O 0.646(8) 0.5712(26) 0.8746(11) 1.0000 Uiso 0.010 4
C13 C 0.546(7) 0.5020(25) 0.7274(11) 1.0000 Uiso 0.010 4
O14 O 0.621(9) 0.4067(23) 0.7398(12) 1.0000 Uiso 0.010 4
O15 O 0.623(11) 0.5613(21) 0.7680(12) 1.0000 Uiso 0.010 4
C16 C 0.775(9) 0.5362(24) 0.6927(12) 1.0000 Uiso 0.010 4
C17 C 0.913(8) 0.6230(20) 0.7014(9) 1.0000 Uiso 0.010 4
C18 C 0.860(9) 0.4785(22) 0.6534(11) 1.0000 Uiso 0.010 4
C19 C 1.118(9) 0.6562(23) 0.6687(14) 1.0000 Uiso 0.010 4
C20 C 1.067(8) 0.5110(25) 0.6213(11) 1.0000 Uiso 0.010 4
C21 C 1.198(8) 0.5997(28) 0.6291(13) 1.0000 Uiso 0.010 4
C22 C 0.394(12) 0.372(4) 0.7692(19) 1.0000 Uiso 0.010 4
C23 C 0.479(8) 0.707(3) 0.8392(16) 1.0000 Uiso 0.010 4
C24 C 0.663(6) 0.740(4) 0.8833(10) 1.0000 Uiso 0.010 4
O25 O 0.214(6) 0.7360(28) 0.8178(9) 1.0000 Uiso 0.010 4
I26 I 0.3479(9) 0.7657(3) 0.93922(12) 1.0000 Uiso 0.0574(19) 4
H27 H 1.20338 0.52911 1.01500 1.0000 Uiso 0.010 4
H28 H 0.79919 0.56762 0.96584 1.0000 Uiso 0.010 4
H29 H 0.84034 0.30077 0.90036 1.0000 Uiso 0.010 4
H30 H 1.21974 0.25573 0.95455 1.0000 Uiso 0.010 4
H31 H 1.38798 0.36861 1.01467 1.0000 Uiso 0.010 4
H32 H 0.38571 0.47301 0.90313 1.0000 Uiso 0.010 4
H33 H 0.20664 0.59180 0.85979 1.0000 Uiso 0.010 4
H34 H 0.18521 0.42283 0.83212 1.0000 Uiso 0.010 4
H35 H 0.20552 0.55557 0.78005 1.0000 Uiso 0.010 4
H36 H 0.33126 0.50477 0.71570 1.0000 Uiso 0.010 4
H37 H 0.86429 0.66201 0.73152 1.0000 Uiso 0.010 4
H38 H 0.76963 0.41290 0.64851 1.0000 Uiso 0.010 4
H39 H 1.20936 0.72162 0.67369 1.0000 Uiso 0.010 4
H40 H 1.12343 0.47038 0.59213 1.0000 Uiso 0.010 4
H41 H 1.35209 0.62315 0.60585 1.0000 Uiso 0.010 4
H42 H 0.43311 0.30021 0.77915 1.0000 Uiso 0.010 4
H43 H 0.19820 0.37436 0.75017 1.0000 Uiso 0.010 4
H44 H 0.62283 0.74398 0.81638 1.0000 Uiso 0.010 4
H45 H 0.77701 0.80316 0.87506 1.0000 Uiso 0.010 4
H46 H 0.81920 0.68935 0.89356 1.0000 Uiso 0.010 4
H47 H 0.05876 0.70727 0.83512 1.0000 Uiso 0.010 4


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 80
H 84
I 4
O 20

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C20 H21 I O5'
_chemical_formula_weight         468.29
_diffrn_ambient_temperature      294
####################################################################### 
# 
# 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_DBS_Cl_DFT
_database_code_depnum_ccdc_archive 'CCDC 2203286'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           CRYSTAL17


_chemical_formula_moiety         'C20 H21 Cl O5'

_cell_length_a                   4.68630
_cell_length_b                   13.8008
_cell_length_c                   56.6236
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     3662.11

_symmetry_Int_Tables_number      19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.472301 -0.030415 0.163831
C2 C -0.330373 0.045292 0.164924
C3 C -0.229358 0.077796 0.186803
C4 C -0.323771 0.032374 0.207484
C5 C 0.477424 -0.042923 0.206362
C6 C 0.374439 -0.074232 0.184520
C7 C -0.010100 0.157856 0.188148
C8 C 0.171994 0.294475 0.168299
C9 C 0.181132 0.279470 0.212431
C10 C 0.180498 0.350548 0.191505
O11 O -0.039638 0.208195 0.209711
O12 O -0.046311 0.221628 0.168684
C13 C -0.060648 0.464036 0.214671
O14 O -0.106997 0.398990 0.233717
O15 O -0.060744 0.413650 0.192952
C16 C -0.286920 -0.458250 0.214441
C17 C -0.408735 -0.427585 0.193174
C18 C -0.365056 -0.412635 0.235563
C19 C 0.390950 -0.352684 0.192993
C20 C 0.433453 -0.338018 0.235392
C21 C 0.311817 -0.307885 0.214092
C22 C 0.129943 0.333787 0.235477
C23 C 0.111213 0.358523 0.146606
C24 C 0.141337 0.294854 0.124731
O25 O 0.310817 0.435453 0.146478
Cl26 Cl -0.043700 0.347807 0.098246
C27 C -0.324549 -0.466052 0.402479
C28 C 0.484065 0.457251 0.405039
C29 C 0.408238 0.424341 0.427595
C30 C -0.476395 0.469135 0.447559
C31 C -0.285670 -0.453627 0.444912
C32 C -0.208818 -0.421145 0.422440
C33 C 0.190904 0.344062 0.429374
C34 C 0.044744 0.199052 0.412145
C35 C -0.055486 0.238512 0.454494
C36 C -0.016018 0.156148 0.436452
O37 O 0.169593 0.308829 0.452644
O38 O 0.270202 0.268402 0.413656
C39 C 0.171892 0.057277 0.466386
O40 O 0.176756 0.132597 0.483191
O41 O 0.215673 0.093964 0.443203
C42 C 0.397548 -0.017110 0.472156
C43 C 0.482108 -0.083900 0.454912
C44 C -0.490247 -0.024309 0.494996
C45 C -0.324299 -0.157371 0.460430
C46 C -0.295924 -0.097799 -0.499529
C47 C -0.213207 -0.164694 0.483261
C48 C -0.057320 0.197557 0.479370
C49 C 0.124297 0.124309 0.393307
C50 C 0.229691 0.169693 0.370599
O51 O -0.120999 0.064831 0.388803
Cl52 Cl -0.015425 0.265431 0.359253
H53 H 0.392082 -0.054981 0.146875
H54 H -0.255829 0.079763 0.148857
H55 H -0.243496 0.056750 0.224407
H56 H 0.400427 -0.076059 0.222552
H57 H 0.216293 -0.131427 0.183525
H58 H 0.206588 0.127565 0.187244
H59 H 0.382246 0.259671 0.166374
H60 H 0.390400 0.243604 0.213109
H61 H 0.377837 0.392933 0.191944
H62 H 0.149801 0.497504 0.217121
H63 H -0.352259 -0.464744 0.176993
H64 H -0.269123 -0.435612 0.252066
H65 H 0.293833 -0.330231 0.176483
H66 H 0.368369 -0.304404 0.251860
H67 H 0.151443 -0.251126 0.213981
H68 H 0.325222 0.373792 0.239937
H69 H 0.082263 0.282743 0.249637
H70 H -0.108798 0.384792 0.148087
H71 H 0.363119 0.288148 0.119216
H72 H 0.039346 0.224735 0.126981
H73 H 0.269148 -0.489227 -0.362519
H74 H -0.264966 -0.441768 0.384903
H75 H 0.391896 0.422098 0.389680
H76 H 0.465852 0.443114 0.464989
H77 H -0.195926 -0.419310 0.460470
H78 H -0.057632 -0.362030 0.420495
H79 H -0.019195 0.371372 0.423787
H80 H -0.151727 0.235301 0.406323
H81 H -0.261971 0.273461 0.451119
H82 H -0.215863 0.114543 0.435826
H83 H -0.039617 0.022956 0.466830
H84 H 0.396477 -0.077967 0.437188
H85 H 0.447226 0.028132 -0.491725
H86 H -0.259999 -0.208379 0.446852
H87 H -0.207503 -0.102374 -0.481839
H88 H -0.061574 -0.221352 0.487625
H89 H -0.259465 0.159097 0.482034
H90 H -0.039785 0.255440 0.492357
H91 H 0.301804 0.079502 0.399637
H92 H 0.433011 0.206026 0.373064
H93 H 0.242451 0.116391 0.356491
H94 H 0.395824 0.493227 -0.398426


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 160
H 168
Cl 8
O 40

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            8
_chemical_formula_sum            'C20 H21 Cl O5'
_chemical_formula_weight         376.83
_diffrn_ambient_temperature      294
####################################################################### 
# 
# 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_C20_H21_Br_O5
_database_code_depnum_ccdc_archive 'CCDC 2203287'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

# phase info for C20 H21 Br O5 follows
_pd_phase_name                   'C20 H21 Br O5'
_cell_measurement_temperature    293
_cell_length_a                   4.7266(3)
_cell_length_b                   14.1047(16)
_cell_length_c                   27.7889(27)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1852.6(4)
_exptl_crystal_density_diffrn    1.5104
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
C1 C 1.119(13) 0.4854(26) 0.9925(21) 1.0000 Uiso 0.061(4) 4
C2 C 0.905(11) 0.5128(18) 0.9606(13) 1.0000 Uiso 0.061 4
C3 C 0.817(10) 0.4503(20) 0.9247(13) 1.0000 Uiso 0.061 4
C4 C 0.918(11) 0.3571(18) 0.9249(14) 1.0000 Uiso 0.061 4
C5 C 1.097(11) 0.3276(15) 0.9616(14) 1.0000 Uiso 0.061 4
C6 C 1.212(12) 0.3930(24) 0.9930(18) 1.0000 Uiso 0.061 4
C7 C 0.586(11) 0.481(4) 0.8878(15) 1.0000 Uiso 0.061 4
C8 C 0.419(24) 0.616(7) 0.842(3) 1.0000 Uiso 0.061 4
C9 C 0.355(14) 0.440(7) 0.8198(27) 1.0000 Uiso 0.061 4
C10 C 0.426(19) 0.541(7) 0.8018(30) 1.0000 Uiso 0.061 4
O11 O 0.609(13) 0.4197(30) 0.8467(18) 1.0000 Uiso 0.061 4
O12 O 0.619(12) 0.579(4) 0.8755(22) 1.0000 Uiso 0.061 4
C13 C 0.593(12) 0.508(4) 0.7273(17) 1.0000 Uiso 0.061 4
O14 O 0.644(11) 0.413(4) 0.7437(16) 1.0000 Uiso 0.061 4
O15 O 0.629(13) 0.573(3) 0.7661(21) 1.0000 Uiso 0.061 4
C16 C 0.800(12) 0.5522(26) 0.6904(15) 1.0000 Uiso 0.061 4
C17 C 0.913(12) 0.6395(24) 0.6986(16) 1.0000 Uiso 0.061 4
C18 C 0.879(12) 0.5011(29) 0.6500(14) 1.0000 Uiso 0.061 4
C19 C 1.117(13) 0.6753(31) 0.6677(21) 1.0000 Uiso 0.061 4
C20 C 1.095(13) 0.534(3) 0.6211(15) 1.0000 Uiso 0.061 4
C21 C 1.216(11) 0.621(4) 0.6303(19) 1.0000 Uiso 0.061 4
C22 C 0.416(18) 0.379(5) 0.7739(31) 1.0000 Uiso 0.061 4
C23 C 0.505(16) 0.719(7) 0.8326(30) 1.0000 Uiso 0.061 4
C24 C 0.569(14) 0.772(6) 0.8803(18) 1.0000 Uiso 0.061 4
O25 O 0.237(11) 0.752(5) 0.8170(16) 1.0000 Uiso 0.061 4
Br26 Br 0.3350(20) 0.7766(6) 0.93320(26) 1.0000 Uiso 0.061 4
H27 H 1.20696 0.53447 1.01563 1.0000 Uiso 0.061 4
H28 H 0.81284 0.57886 0.96362 1.0000 Uiso 0.061 4
H29 H 0.85996 0.31060 0.89798 1.0000 Uiso 0.061 4
H30 H 1.14425 0.25656 0.96542 1.0000 Uiso 0.061 4
H31 H 1.36780 0.37253 1.01685 1.0000 Uiso 0.061 4
H32 H 0.37847 0.47429 0.90280 1.0000 Uiso 0.061 4
H33 H 0.20095 0.62404 0.85151 1.0000 Uiso 0.061 4
H34 H 0.15433 0.43057 0.83697 1.0000 Uiso 0.061 4
H35 H 0.25657 0.53062 0.77681 1.0000 Uiso 0.061 4
H36 H 0.38766 0.49958 0.71166 1.0000 Uiso 0.061 4
H37 H 0.84690 0.67897 0.72778 1.0000 Uiso 0.061 4
H38 H 0.77662 0.43865 0.64156 1.0000 Uiso 0.061 4
H39 H 1.19466 0.74293 0.67282 1.0000 Uiso 0.061 4
H40 H 1.16589 0.49350 0.59262 1.0000 Uiso 0.061 4
H41 H 1.38033 0.64526 0.60917 1.0000 Uiso 0.061 4
H42 H 0.46791 0.30870 0.78537 1.0000 Uiso 0.061 4
H43 H 0.22858 0.38264 0.75238 1.0000 Uiso 0.061 4
H44 H 0.68527 0.72769 0.80973 1.0000 Uiso 0.061 4
H45 H 0.60215 0.84436 0.87020 1.0000 Uiso 0.061 4
H46 H 0.73543 0.72844 0.89417 1.0000 Uiso 0.061 4
H47 H 0.09666 0.73895 0.84159 1.0000 Uiso 0.061 4


loop_
_atom_type_symbol
_atom_type_number_in_cell
C 80
H 84
Br 4
O 20

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C20 H21 Br O5'
_chemical_formula_weight         421.29
_diffrn_ambient_temperature      294
####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2203288'
loop_
_audit_author_name
_audit_author_address
'Graham King'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_length_a                   4.68630(2)
_cell_length_b                   13.8008(1)
_cell_length_c                   56.6236(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_IT_number           19

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C 1.0 0.412600 -0.039500 0.164320 Biso 1.000000 C
C 1.0 0.590000 0.039700 0.167280 Biso 1.000000 C
C 1.0 0.745700 0.051900 0.187870 Biso 1.000000 C
C 1.0 0.716000 -0.017200 0.205410 Biso 1.000000 C
C 1.0 0.548000 -0.098800 0.201800 Biso 1.000000 C
C 1.0 0.392000 -0.108500 0.181460 Biso 1.000000 C
C 1.0 0.979800 0.126300 0.188960 Biso 1.000000 C
C 1.0 1.163100 0.262100 0.168200 Biso 1.000000 C
C 1.0 1.175600 0.251300 0.212180 Biso 1.000000 C
C 1.0 1.179100 0.319400 0.191210 Biso 1.000000 C
O 1.0 0.950200 0.180500 0.210020 Biso 1.000000 O
O 1.0 0.948000 0.187500 0.169210 Biso 1.000000 O
C 1.0 0.954700 0.440000 0.214280 Biso 1.000000 C
O 1.0 0.911100 0.375500 0.233190 Biso 1.000000 O
O 1.0 0.949200 0.388900 0.192630 Biso 1.000000 O
C 1.0 0.720800 0.515500 0.214070 Biso 1.000000 C
C 1.0 0.629000 0.555100 0.192890 Biso 1.000000 C
C 1.0 0.624000 0.557100 0.234920 Biso 1.000000 C
C 1.0 0.438000 0.632300 0.192470 Biso 1.000000 C
C 1.0 0.433000 0.634300 0.234420 Biso 1.000000 C
C 1.0 0.348000 0.674000 0.213140 Biso 1.000000 C
C 1.0 1.142600 0.308000 0.234970 Biso 1.000000 C
C 1.0 1.082300 0.324700 0.146640 Biso 1.000000 C
C 1.0 1.107000 0.268300 0.122710 Biso 1.000000 C
O 1.0 1.220000 0.419200 0.145940 Biso 1.000000 O
Cl 1.0 0.940800 0.340200 0.099950 Biso 1.000000 Cl
C 1.0 0.633000 0.547000 0.402670 Biso 1.000000 C
C 1.0 0.454000 0.467300 0.404080 Biso 1.000000 C
C 1.0 0.356600 0.434400 0.425680 Biso 1.000000 C
C 1.0 0.453000 0.481000 0.445750 Biso 1.000000 C
C 1.0 0.625000 0.562700 0.444080 Biso 1.000000 C
C 1.0 0.718000 0.594400 0.422560 Biso 1.000000 C
C 1.0 0.133100 0.355200 0.427070 Biso 1.000000 C
C 1.0 0.006300 0.201600 0.410410 Biso 1.000000 C
C 1.0 -0.086500 0.240700 0.453410 Biso 1.000000 C
C 1.0 -0.046400 0.160400 0.435040 Biso 1.000000 C
O 1.0 0.111600 0.323200 0.450840 Biso 1.000000 O
O 1.0 0.220400 0.277300 0.412120 Biso 1.000000 O
C 1.0 0.121700 0.051500 0.464310 Biso 1.000000 C
O 1.0 0.129200 0.122800 0.482240 Biso 1.000000 O
O 1.0 0.178500 0.094400 0.441970 Biso 1.000000 O
C 1.0 0.351000 -0.024100 0.469520 Biso 1.000000 C
C 1.0 0.435000 -0.090300 0.452410 Biso 1.000000 C
C 1.0 0.448000 -0.038500 0.492450 Biso 1.000000 C
C 1.0 0.588000 -0.173200 0.458500 Biso 1.000000 C
C 1.0 0.611000 -0.119600 0.498250 Biso 1.000000 C
C 1.0 0.686000 -0.185800 0.481270 Biso 1.000000 C
C 1.0 -0.079700 0.198700 0.478420 Biso 1.000000 C
C 1.0 0.103200 0.122900 0.392140 Biso 1.000000 C
C 1.0 0.181800 0.163300 0.367630 Biso 1.000000 C
O 1.0 -0.106000 0.046100 0.389070 Biso 1.000000 O
Cl 1.0 -0.044500 0.262700 0.356860 Biso 1.000000 Cl
H 1.0 0.321020 -0.053210 0.148260 Biso 1.000000 H
H 1.0 0.638600 0.083030 0.152370 Biso 1.000000 H
H 1.0 0.781360 0.007750 0.222660 Biso 1.000000 H
H 1.0 0.504070 -0.138330 0.217130 Biso 1.000000 H
H 1.0 0.297350 -0.174190 0.178940 Biso 1.000000 H
H 1.0 1.195970 0.095050 0.188580 Biso 1.000000 H
H 1.0 1.382760 0.234440 0.166670 Biso 1.000000 H
H 1.0 1.376860 0.215310 0.213050 Biso 1.000000 H
H 1.0 1.377600 0.361020 0.192030 Biso 1.000000 H
H 1.0 1.149400 0.476190 0.216770 Biso 1.000000 H
H 1.0 0.713260 0.532310 0.177250 Biso 1.000000 H
H 1.0 0.699050 0.533410 0.250890 Biso 1.000000 H
H 1.0 0.400530 0.671410 0.176740 Biso 1.000000 H
H 1.0 0.331690 0.657100 0.250310 Biso 1.000000 H
H 1.0 0.187790 0.729920 0.213100 Biso 1.000000 H
H 1.0 1.328500 0.348470 0.238930 Biso 1.000000 H
H 1.0 1.090910 0.258990 0.249150 Biso 1.000000 H
H 1.0 0.880390 0.348000 0.148920 Biso 1.000000 H
H 1.0 1.337620 0.261930 0.118100 Biso 1.000000 H
H 1.0 1.021500 0.200630 0.125160 Biso 1.000000 H
H 1.0 0.402630 0.531270 0.642290 Biso 1.000000 H
H 1.0 0.745780 0.558480 0.386470 Biso 1.000000 H
H 1.0 0.406190 0.427270 0.388730 Biso 1.000000 H
H 1.0 0.383690 0.458620 0.462020 Biso 1.000000 H
H 1.0 0.728330 0.588890 0.459220 Biso 1.000000 H
H 1.0 0.844000 0.655160 0.420860 Biso 1.000000 H
H 1.0 -0.067960 0.378810 0.421340 Biso 1.000000 H
H 1.0 -0.187230 0.231310 0.404000 Biso 1.000000 H
H 1.0 -0.288890 0.270410 0.450000 Biso 1.000000 H
H 1.0 -0.238230 0.119310 0.434050 Biso 1.000000 H
H 1.0 -0.082530 0.017880 0.463630 Biso 1.000000 H
H 1.0 0.401830 -0.076480 0.434630 Biso 1.000000 H
H 1.0 0.377560 0.003940 0.505890 Biso 1.000000 H
H 1.0 0.615100 -0.230260 0.446030 Biso 1.000000 H
H 1.0 0.672540 -0.134040 0.515510 Biso 1.000000 H
H 1.0 0.843960 -0.240430 0.484690 Biso 1.000000 H
H 1.0 -0.283160 0.167420 0.481880 Biso 1.000000 H
H 1.0 -0.018110 0.255410 0.489740 Biso 1.000000 H
H 1.0 0.282140 0.088980 0.399790 Biso 1.000000 H
H 1.0 0.404500 0.191840 0.369440 Biso 1.000000 H
H 1.0 0.175590 0.106190 0.355330 Biso 1.000000 H
H 1.0 0.399180 0.525610 0.606640 Biso 1.000000 H
_diffrn_ambient_temperature      294
