#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:04:14 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302602 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719361
loop_
_publ_author_name
'Zan, Hong-Zhao'
'Wang, Xiao-Zhong'
'Zhao, Hai-Xin'
'Wang, Shou-Wang'
'Chen, Lei'
'Wang, Hao-Yuan'
'Zhao, Lai-Zhi'
'Zhang, Xiao-De'
'Kong, Xiang-Wen'
_publ_section_title
;
 Stable zero-dimensional hybrid indium-based halides with yellow to orange
 light emission.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13909
_journal_page_last               13917
_journal_paper_doi               10.1039/d5dt01382h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(Br3 In0.5), 3(C7 H8 N3), Br'
_chemical_formula_sum            'C21 H24 Br7 In N9'
_chemical_formula_weight         1076.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-20 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.963(5)
_cell_angle_beta                 100.070(5)
_cell_angle_gamma                90.832(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1392(15)
_cell_length_b                   9.7127(14)
_cell_length_c                   21.821(4)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.553
_cell_measurement_theta_min      2.298
_cell_volume                     1855.6(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.151
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1608 before and 0.0916 after correction.
The Ratio of minimum to maximum transmission is 0.4382.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1281P)²+12.9014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             6523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01382h2.cif
_cod_data_source_block           (ABI)3(InBr6)Br
_cod_depositor_comments
'Adding full bibliography for 7719359--7719361.cif.'
_cod_database_code               7719361
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.291
_shelx_estimated_absorpt_t_min   0.266
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Rotating group:
 N3(H00l,H00m)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H00A), N5(H00d), N2(H00i), N8(H00E), N6(H00F), N1(H00k), C1(H00J),
 C15(H00O), C20(H00Q), C6(H00S), C3(H00T), C9(H00W), C13(H00X), C16(H011),
 C8(H012), C2(H014), C17(H015), C12(H016)
2.c X=CH2 refined with riding coordinates:
 N4(H00g,H00h), N9(H00b,H00c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 163 electrons were 
found in a volume of 351Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
6.667[CH3OH], 2.2[H20] per Asymmetric Unit 
which account for 164 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 1.000000 0.000000 0.500000 0.0286(3) Uani 1 2 d S . P . .
In02 In -0.500000 0.500000 0.000000 0.0400(3) Uani 1 2 d S . P . .
Br03 Br 1.03239(15) 0.23987(11) 0.59176(5) 0.0457(3) Uani 1 1 d . . . . .
Br04 Br 0.98175(16) 0.15581(12) 0.41126(6) 0.0496(3) Uani 1 1 d . . . . .
Br05 Br -0.45641(15) 0.64799(14) -0.08657(6) 0.0521(3) Uani 1 1 d . . . . .
Br06 Br -0.65402(16) 0.70653(15) 0.05454(6) 0.0584(4) Uani 1 1 d . . . . .
Br07 Br -0.24828(15) 0.62775(15) 0.07761(6) 0.0539(4) Uani 1 1 d . . . . .
Br08 Br 1.29099(14) 0.00138(17) 0.50744(7) 0.0613(4) Uani 1 1 d . . . . .
N00A N -0.1212(11) 1.3097(11) 0.1040(5) 0.051(3) Uani 1 1 d . . . . .
H00A H -0.203264 1.277330 0.078535 0.061 Uiso 1 1 calc R U . . .
N00B N -0.3301(12) 0.8705(11) 0.1995(5) 0.048(2) Uani 1 1 d . . . . .
H00D H -0.328411 0.834871 0.159838 0.058 Uiso 1 1 calc R U . . .
N00C N 0.2200(15) 0.9011(12) 0.3263(5) 0.062(3) Uani 1 1 d . . . . .
H00I H 0.200738 0.942338 0.363003 0.074 Uiso 1 1 calc R U . . .
N00E N 0.1088(12) 1.3883(12) 0.1379(5) 0.052(3) Uani 1 1 d . . . . .
H00E H 0.199138 1.414889 0.138179 0.063 Uiso 1 1 calc R U . . .
N00F N -0.2803(13) 0.9049(10) 0.3029(5) 0.050(3) Uani 1 1 d . . . . .
H00F H -0.242270 0.895586 0.340640 0.060 Uiso 1 1 calc R U . . .
C00G C -0.1007(14) 1.3385(12) 0.1687(7) 0.050(3) Uani 1 1 d . . . . .
N00H N 0.2186(13) 0.8461(11) 0.2240(5) 0.054(3) Uani 1 1 d . . . . .
H00K H 0.195503 0.844248 0.183855 0.065 Uiso 1 1 calc R U . . .
N00I N -0.1662(14) 0.7174(13) 0.2425(6) 0.067(3) Uani 1 1 d . . . . .
H00G H -0.155338 0.669979 0.205401 0.080 Uiso 1 1 calc R U . . .
H00H H -0.120208 0.694810 0.276417 0.080 Uiso 1 1 calc R U . . .
C00J C -0.5773(16) 1.1687(15) 0.2302(8) 0.064(4) Uani 1 1 d . . . . .
H00J H -0.644754 1.224419 0.211251 0.077 Uiso 1 1 calc R U . . .
N00K N 0.0670(17) 1.0348(14) 0.2611(7) 0.079(4) Uani 1 1 d . . . . .
H00L H 0.022578 1.013739 0.221521 0.095 Uiso 1 1 d R U . . .
H00M H 0.001012 1.036783 0.285212 0.095 Uiso 1 1 d R U . . .
C00L C 0.0490(14) 1.3904(13) 0.1923(6) 0.048(3) Uani 1 1 d . . . . .
C00M C -0.2544(16) 0.8260(13) 0.2474(6) 0.055(3) Uani 1 1 d . . . . .
C00N C -0.3808(15) 1.0052(12) 0.2881(6) 0.048(3) Uani 1 1 d . . . . .
C00O C 0.4883(16) 0.5880(14) 0.2667(6) 0.054(3) Uani 1 1 d . . . . .
H00O H 0.549413 0.518122 0.250818 0.065 Uiso 1 1 calc R U . . .
N00P N 0.0284(15) 1.3246(14) 0.0250(6) 0.072(3) Uani 1 1 d . . . . .
H00B H 0.113485 1.347385 0.017272 0.087 Uiso 1 1 calc R U . . .
H00C H -0.044003 1.292046 -0.006152 0.087 Uiso 1 1 calc R U . . .
C00Q C 0.4021(15) 0.6561(13) 0.2255(6) 0.048(3) Uani 1 1 d . . . . .
H00Q H 0.402110 0.631624 0.181817 0.057 Uiso 1 1 calc R U . . .
C00R C 0.0086(15) 1.3399(14) 0.0855(7) 0.053(3) Uani 1 1 d . . . . .
C00S C -0.5117(16) 1.0651(15) 0.1927(7) 0.056(3) Uani 1 1 d . . . . .
H00S H -0.532512 1.049478 0.148332 0.068 Uiso 1 1 calc R U . . .
C00T C -0.4463(16) 1.1132(15) 0.3283(7) 0.059(4) Uani 1 1 d . . . . .
H00T H -0.424409 1.129072 0.372687 0.071 Uiso 1 1 calc R U . . .
C00U C 0.3137(16) 0.7910(14) 0.3159(6) 0.052(3) Uani 1 1 d . . . . .
C00V C -0.4154(14) 0.9862(12) 0.2223(6) 0.044(3) Uani 1 1 d . . . . .
C00W C -0.1914(16) 1.3186(16) 0.2105(8) 0.062(4) Uani 1 1 d . . . . .
H00W H -0.287629 1.278077 0.195940 0.074 Uiso 1 1 calc R U . . .
C00X C 0.0139(19) 1.4107(15) 0.2976(7) 0.064(4) Uani 1 1 d . . . . .
H00X H 0.050724 1.430384 0.341331 0.077 Uiso 1 1 calc R U . . .
C00Y C 0.3175(15) 0.7598(12) 0.2505(6) 0.047(3) Uani 1 1 d . . . . .
C011 C 0.4842(18) 0.6238(16) 0.3331(7) 0.064(4) Uani 1 1 d . . . . .
H011 H 0.544798 0.578163 0.360329 0.077 Uiso 1 1 calc R U . . .
C012 C -0.134(2) 1.3612(17) 0.2747(8) 0.069(4) Uani 1 1 d . . . . .
H012 H -0.195295 1.356754 0.303989 0.083 Uiso 1 1 calc R U . . .
C013 C 0.1640(19) 0.9340(16) 0.2709(7) 0.065(4) Uani 1 1 d . . . . .
C014 C -0.5437(17) 1.1923(15) 0.2978(8) 0.065(4) Uani 1 1 d . . . . .
H014 H -0.589527 1.264145 0.322149 0.078 Uiso 1 1 calc R U . . .
C015 C 0.397(2) 0.7201(17) 0.3572(7) 0.069(4) Uani 1 1 d . . . . .
H015 H 0.391202 0.739728 0.400456 0.083 Uiso 1 1 calc R U . . .
C016 C 0.1055(18) 1.4309(14) 0.2568(7) 0.060(4) Uani 1 1 d . . . . .
H016 H 0.202022 1.470294 0.272000 0.072 Uiso 1 1 calc R U . . .
Br1 Br 0.0651(2) 0.98833(19) 0.10606(8) 0.0812(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
Br03 In01 Br03 180.00(4) 2_756 . ?
Br03 In01 Br04 89.29(4) . . ?
Br03 In01 Br04 89.29(4) 2_756 2_756 ?
Br03 In01 Br04 90.71(4) 2_756 . ?
Br03 In01 Br04 90.71(4) . 2_756 ?
Br04 In01 Br04 180.00(3) 2_756 . ?
Br08 In01 Br03 89.81(4) 2_756 2_756 ?
Br08 In01 Br03 89.81(4) . . ?
Br08 In01 Br03 90.19(4) 2_756 . ?
Br08 In01 Br03 90.19(4) . 2_756 ?
Br08 In01 Br04 89.52(5) 2_756 2_756 ?
Br08 In01 Br04 89.52(5) . . ?
Br08 In01 Br04 90.48(5) 2_756 . ?
Br08 In01 Br04 90.48(5) . 2_756 ?
Br08 In01 Br08 180.00(7) . 2_756 ?
Br05 In02 Br05 180.0 2_465 . ?
Br05 In02 Br07 90.53(4) 2_465 . ?
Br05 In02 Br07 90.53(4) . 2_465 ?
Br05 In02 Br07 89.47(4) 2_465 2_465 ?
Br05 In02 Br07 89.47(4) . . ?
Br06 In02 Br05 90.09(4) . 2_465 ?
Br06 In02 Br05 90.08(4) 2_465 . ?
Br06 In02 Br05 89.92(4) 2_465 2_465 ?
Br06 In02 Br05 89.91(4) . . ?
Br06 In02 Br06 180.0 . 2_465 ?
Br06 In02 Br07 90.55(5) 2_465 . ?
Br06 In02 Br07 90.55(5) . 2_465 ?
Br06 In02 Br07 89.45(5) . . ?
Br06 In02 Br07 89.45(5) 2_465 2_465 ?
Br07 In02 Br07 180.0 2_465 . ?
C00G N00A H00A 125.2 . . ?
C00G N00A C00R 109.6(11) . . ?
C00R N00A H00A 125.2 . . ?
C00M N00B H00D 124.7 . . ?
C00M N00B C00V 110.5(11) . . ?
C00V N00B H00D 124.7 . . ?
C00U N00C H00I 125.0 . . ?
C013 N00C H00I 125.0 . . ?
C013 N00C C00U 109.9(11) . . ?
C00L N00E H00E 124.5 . . ?
C00R N00E H00E 124.5 . . ?
C00R N00E C00L 111.0(11) . . ?
C00M N00F H00F 126.4 . . ?
C00M N00F C00N 107.2(10) . . ?
C00N N00F H00F 126.4 . . ?
N00A C00G C00L 107.3(12) . . ?
N00A C00G C00W 132.5(13) . . ?
C00W C00G C00L 120.0(13) . . ?
C00Y N00H H00K 125.3 . . ?
C013 N00H H00K 125.3 . . ?
C013 N00H C00Y 109.4(12) . . ?
H00G N00I H00H 120.0 . . ?
C00M N00I H00G 120.0 . . ?
C00M N00I H00H 120.0 . . ?
C00S C00J H00J 119.6 . . ?
C00S C00J C014 120.7(13) . . ?
C014 C00J H00J 119.6 . . ?
H00L N00K H00M 108.9 . . ?
C013 N00K H00L 108.9 . . ?
C013 N00K H00M 109.6 . . ?
N00E C00L C00G 104.6(11) . . ?
C016 C00L N00E 133.6(13) . . ?
C016 C00L C00G 121.9(13) . . ?
N00B C00M N00F 109.8(11) . . ?
N00B C00M N00I 125.7(12) . . ?
N00I C00M N00F 124.5(11) . . ?
N00F C00N C00T 130.8(12) . . ?
C00V C00N N00F 109.0(11) . . ?
C00V C00N C00T 120.2(12) . . ?
C00Q C00O H00O 119.8 . . ?
C00Q C00O C011 120.3(13) . . ?
C011 C00O H00O 119.8 . . ?
H00B N00P H00C 120.0 . . ?
C00R N00P H00B 120.0 . . ?
C00R N00P H00C 120.0 . . ?
C00O C00Q H00Q 120.9 . . ?
C00Y C00Q C00O 118.2(12) . . ?
C00Y C00Q H00Q 120.9 . . ?
N00E C00R N00A 107.6(12) . . ?
N00E C00R N00P 126.8(13) . . ?
N00P C00R N00A 125.7(13) . . ?
C00J C00S H00S 121.2 . . ?
C00V C00S C00J 117.6(13) . . ?
C00V C00S H00S 121.2 . . ?
C00N C00T H00T 122.1 . . ?
C014 C00T C00N 115.8(13) . . ?
C014 C00T H00T 122.1 . . ?
N00C C00U C00Y 106.2(12) . . ?
N00C C00U C015 131.8(13) . . ?
C015 C00U C00Y 121.9(14) . . ?
C00N C00V N00B 103.4(10) . . ?
C00S C00V N00B 133.1(12) . . ?
C00S C00V C00N 123.4(12) . . ?
C00G C00W H00W 121.5 . . ?
C012 C00W C00G 117.1(14) . . ?
C012 C00W H00W 121.5 . . ?
C012 C00X H00X 119.5 . . ?
C016 C00X H00X 119.5 . . ?
C016 C00X C012 121.1(14) . . ?
N00H C00Y C00U 106.3(11) . . ?
C00Q C00Y N00H 133.4(12) . . ?
C00Q C00Y C00U 120.1(13) . . ?
C00O C011 H011 119.2 . . ?
C015 C011 C00O 121.7(13) . . ?
C015 C011 H011 119.2 . . ?
C00W C012 C00X 122.4(14) . . ?
C00W C012 H012 118.8 . . ?
C00X C012 H012 118.8 . . ?
N00C C013 N00H 108.0(13) . . ?
N00C C013 N00K 127.8(13) . . ?
N00H C013 N00K 124.2(14) . . ?
C00J C014 H014 118.8 . . ?
C00T C014 C00J 122.3(14) . . ?
C00T C014 H014 118.8 . . ?
C00U C015 H015 121.2 . . ?
C011 C015 C00U 117.6(14) . . ?
C011 C015 H015 121.2 . . ?
C00L C016 H016 121.4 . . ?
C00X C016 C00L 117.2(14) . . ?
C00X C016 H016 121.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In01 Br03 2.6841(11) 2_756 ?
In01 Br03 2.6841(11) . ?
In01 Br04 2.6975(11) . ?
In01 Br04 2.6974(11) 2_756 ?
In01 Br08 2.6356(13) 2_756 ?
In01 Br08 2.6356(13) . ?
In02 Br05 2.6941(13) . ?
In02 Br05 2.6941(13) 2_465 ?
In02 Br06 2.6492(12) . ?
In02 Br06 2.6492(12) 2_465 ?
In02 Br07 2.7040(13) 2_465 ?
In02 Br07 2.7040(13) . ?
N00A H00A 0.8600 . ?
N00A C00G 1.354(17) . ?
N00A C00R 1.366(17) . ?
N00B H00D 0.8600 . ?
N00B C00M 1.311(16) . ?
N00B C00V 1.425(16) . ?
N00C H00I 0.8600 . ?
N00C C00U 1.384(18) . ?
N00C C013 1.336(19) . ?
N00E H00E 0.8600 . ?
N00E C00L 1.388(16) . ?
N00E C00R 1.322(17) . ?
N00F H00F 0.8600 . ?
N00F C00M 1.342(17) . ?
N00F C00N 1.401(16) . ?
C00G C00L 1.417(17) . ?
C00G C00W 1.377(19) . ?
N00H H00K 0.8600 . ?
N00H C00Y 1.383(17) . ?
N00H C013 1.352(17) . ?
N00I H00G 0.8600 . ?
N00I H00H 0.8600 . ?
N00I C00M 1.333(17) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.36(2) . ?
C00J C014 1.42(2) . ?
N00K H00L 0.8642 . ?
N00K H00M 0.8650 . ?
N00K C013 1.357(19) . ?
C00L C016 1.377(19) . ?
C00N C00T 1.421(19) . ?
C00N C00V 1.383(17) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.378(18) . ?
C00O C011 1.42(2) . ?
N00P H00B 0.8600 . ?
N00P H00C 0.8600 . ?
N00P C00R 1.339(17) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.354(18) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.350(18) . ?
C00T H00T 0.9300 . ?
C00T C014 1.37(2) . ?
C00U C00Y 1.397(17) . ?
C00U C015 1.39(2) . ?
C00W H00W 0.9300 . ?
C00W C012 1.37(2) . ?
C00X H00X 0.9300 . ?
C00X C012 1.39(2) . ?
C00X C016 1.37(2) . ?
C011 H011 0.9300 . ?
C011 C015 1.32(2) . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00A C00G C00L N00E -0.1(13) . . . . ?
N00A C00G C00L C016 179.5(12) . . . . ?
N00A C00G C00W C012 -180.0(13) . . . . ?
N00C C00U C00Y N00H -3.8(14) . . . . ?
N00C C00U C00Y C00Q 179.3(12) . . . . ?
N00C C00U C015 C011 -175.7(15) . . . . ?
N00E C00L C016 C00X -176.5(14) . . . . ?
N00F C00N C00T C014 -178.7(14) . . . . ?
N00F C00N C00V N00B -0.2(13) . . . . ?
N00F C00N C00V C00S 178.9(12) . . . . ?
C00G N00A C00R N00E -0.5(14) . . . . ?
C00G N00A C00R N00P -179.7(12) . . . . ?
C00G C00L C016 C00X 4(2) . . . . ?
C00G C00W C012 C00X -6(2) . . . . ?
C00J C00S C00V N00B 178.8(13) . . . . ?
C00J C00S C00V C00N 0(2) . . . . ?
C00L N00E C00R N00A 0.5(15) . . . . ?
C00L N00E C00R N00P 179.6(13) . . . . ?
C00L C00G C00W C012 4.9(19) . . . . ?
C00M N00B C00V C00N 0.5(14) . . . . ?
C00M N00B C00V C00S -178.4(14) . . . . ?
C00M N00F C00N C00T 179.3(14) . . . . ?
C00M N00F C00N C00V -0.2(14) . . . . ?
C00N N00F C00M N00B 0.5(15) . . . . ?
C00N N00F C00M N00I -178.6(14) . . . . ?
C00N C00T C014 C00J 0(2) . . . . ?
C00O C00Q C00Y N00H -178.7(13) . . . . ?
C00O C00Q C00Y C00U -2.9(19) . . . . ?
C00O C011 C015 C00U -3(2) . . . . ?
C00Q C00O C011 C015 1(2) . . . . ?
C00R N00A C00G C00L 0.4(13) . . . . ?
C00R N00A C00G C00W -175.2(14) . . . . ?
C00R N00E C00L C00G -0.2(14) . . . . ?
C00R N00E C00L C016 -179.7(14) . . . . ?
C00S C00J C014 C00T 0(2) . . . . ?
C00T C00N C00V N00B -179.7(12) . . . . ?
C00T C00N C00V C00S -1(2) . . . . ?
C00U N00C C013 N00H 0.5(17) . . . . ?
C00U N00C C013 N00K 179.2(16) . . . . ?
C00V N00B C00M N00F -0.7(16) . . . . ?
C00V N00B C00M N00I 178.4(14) . . . . ?
C00V C00N C00T C014 1(2) . . . . ?
C00W C00G C00L N00E 176.1(12) . . . . ?
C00W C00G C00L C016 -4.3(19) . . . . ?
C00Y N00H C013 N00C -3.0(17) . . . . ?
C00Y N00H C013 N00K 178.2(14) . . . . ?
C00Y C00U C015 C011 2(2) . . . . ?
C011 C00O C00Q C00Y 2(2) . . . . ?
C012 C00X C016 C00L -5(2) . . . . ?
C013 N00C C00U C00Y 2.1(16) . . . . ?
C013 N00C C00U C015 -179.9(16) . . . . ?
C013 N00H C00Y C00Q -179.5(15) . . . . ?
C013 N00H C00Y C00U 4.2(15) . . . . ?
C014 C00J C00S C00V 1(2) . . . . ?
C015 C00U C00Y N00H 178.0(13) . . . . ?
C015 C00U C00Y C00Q 1(2) . . . . ?
C016 C00X C012 C00W 6(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.012 0.500 0.500 244.3 119.2 '6.667 CH3OH'
2 0.500 0.000 0.000 106.6 43.7 '2.2 H20'
