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#$Date: 2024-07-05 18:22:42 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248702.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_7248702
loop_
_publ_author_name
'Dudko, Ekaterina M.'
'Buikin, Petr A.'
'Ilyukhin, Andey B.'
'Korlyukov, Alexander A.'
'Dorovatovskii, Pavel V.'
'Simonenko, Nikolai P.'
'Kotov, Vitalii Yu.'
_publ_section_title
;
 Thermal decomposition of DMSO or DMF solvates: an advanced method for
 obtaining new hybrid bismuth(iii) halides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3490
_journal_page_last               3500
_journal_paper_doi               10.1039/D4CE00279B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Bi I6, I, 2(C18 H18 N2), 3[C3NOH7]'
_chemical_formula_sum            'C45 H57 Bi I7 N7 O3'
_chemical_formula_weight         1841.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3495(14)
_cell_length_b                   14.7084(12)
_cell_length_c                   13.8354(11)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.36
_cell_volume                     3004.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20006
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    6.571
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0417
_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)+(0.0731P)²+8.7703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3189
_reflns_number_total             3441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00279b2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7248691--7248702.cif.'
_cod_database_code               7248702
_shelxl_version_number           2014/6
_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   0.694
_shelx_estimated_absorpt_t_min   0.506
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C13-C1 \\sim C12-C1
 with sigma of 0.02
 C8-C00A \\sim C7-C00A
 with sigma of 0.02
 C2A-C007 \\sim C4A-C007
 with sigma of 0.02
 C2-C0 \\sim C4-C0
 with sigma of 0.02
 C1-C007 \\sim C00A-C0
 with sigma of 0.02
 N0-C00A \\sim N1-C1
 with sigma of 0.02
 Bi01-I005 \\sim Bi01-I1
 with sigma of 0.02
 C4A-C2A_$1 \\sim C2A_$1-C007_$1 \\sim C4A_$1-C007_$1 \\sim C4A_$1-C2A
 with sigma of 0.02
 C2-C0 \\sim C4_$1-C2 \\sim C4-C0 \\sim C4-C2_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C007)
Uanis(C4) = Uanis(C4A)
Uanis(C2A) = Uanis(C2)
Uanis(N0) = Uanis(N1)
Uanis(C8) = Uanis(C13)
Uanis(C3) = Uanis(C9)
Uanis(C5) = Uanis(C10)
Uanis(C11) = Uanis(C6)
Uanis(C7) = Uanis(C12)
Uanis(C4A) = Uanis(C4)
Uanis(C2) = Uanis(C2A)
Uanis(C1) = Uanis(C00A)
Uanis(C007) = Uanis(C0)
4. Others
 Sof(I0)=0.5*(1-FVAR(2))
 Sof(I004)=0.5*FVAR(2)
 Sof(I1)=0.5*(1-FVAR(3))
 Sof(I005)=0.5*FVAR(3)
 Fixed Sof: C007(0.5) C00A(0.5) H00A(0.5) H00B(0.5) C8(0.5) H8(0.5) C3(0.5)
 H3(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) N0(0.5) C2(0.5)
 H2(0.5) C4(0.5) H4(0.5) C2A(0.5) H2A(0.5) C4A(0.5) H4A(0.5) C0(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) C13(0.5) H13(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) N1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C5(H5), C6(H6), C7(H7), C2(H2), C4(H4), C2A(H2A), C4A(H4A),
 C13(H13), C9(H9), C10(H10), C11(H11), C12(H12)
5.c Fitted hexagon refined as free rotating group:
 C8(C3,C5,C6,C7,N0), C13(C9,C10,C11,C12,N1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 250 electrons were 
found in a volume of 882Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C3NOH7] per formula unit 
which account for 240 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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Bi01 Bi 0.5000 0.5000 0.5000 0.06295(16) Uani 1 4 d DS T P . .
I002 I 0.29794(3) 0.5000 0.42742(4) 0.06502(17) Uani 1 2 d S T P A .
I003 I 0.0000 0.5000 0.0000 0.0857(3) Uani 1 4 d S T P . .
I004 I 0.5000 0.7037(6) 0.5000 0.064(2) Uani 0.38(4) 2 d S T P A 1
I005 I 0.4476(2) 0.5000 0.2512(4) 0.062(4) Uani 0.34(6) 2 d DS T P A 1
C007 C 0.2472(18) 0.705(3) 0.081(2) 0.079(3) Uani 0.5 1 d D . P B 1
C00A C 0.2526(10) 0.6569(12) 0.1937(12) 0.070(4) Uani 0.5 1 d D . P C 2
H00A H 0.2237 0.5962 0.1725 0.084 Uiso 0.5 1 calc R U P C 2
H00B H 0.3178 0.6485 0.2512 0.084 Uiso 0.5 1 calc R U P C 2
C8 C 0.2497(7) 0.7941(7) 0.2942(10) 0.083(3) Uani 0.5 1 d DG . P C 2
H8 H 0.3017 0.8160 0.2954 0.100 Uiso 0.5 1 calc R U P C 2
C3 C 0.2127(8) 0.8442(6) 0.3454(10) 0.088(3) Uani 0.5 1 d G . P C 2
H3 H 0.2394 0.9003 0.3815 0.106 Uiso 0.5 1 calc R U P C 2
C5 C 0.1366(9) 0.8122(9) 0.3437(11) 0.095(2) Uani 0.5 1 d G . P C 2
H5 H 0.1114 0.8464 0.3787 0.114 Uiso 0.5 1 calc R U P C 2
C6 C 0.0975(7) 0.7301(9) 0.2908(12) 0.099(6) Uani 0.5 1 d G . P C 2
H6 H 0.0455 0.7082 0.2897 0.119 Uiso 0.5 1 calc R U P C 2
C7 C 0.1345(7) 0.6800(7) 0.2397(11) 0.095(5) Uani 0.5 1 d DG . P C 2
H7 H 0.1078 0.6239 0.2036 0.114 Uiso 0.5 1 calc R U P C 2
N0 N 0.2106(7) 0.7120(7) 0.2414(10) 0.0692(19) Uani 0.5 1 d DG . P C 2
C2 C 0.1678(15) 0.7473(13) -0.0086(16) 0.110(4) Uani 0.5 1 d D . P C 2
H2 H 0.1121 0.7513 -0.0112 0.132 Uiso 0.5 1 calc R U P C 2
C4 C 0.330(2) 0.715(2) 0.103(3) 0.126(7) Uani 0.5 1 d D . P C 2
H4 H 0.3834 0.6975 0.1717 0.151 Uiso 0.5 1 calc R U P C 2
C2A C 0.1779(15) 0.6986(13) -0.0243(17) 0.110(4) Uani 0.5 1 d D . P B 1
H2A H 0.1253 0.6650 -0.0421 0.132 Uiso 0.5 1 calc R U P B 1
C4A C 0.316(2) 0.7591(19) 0.105(3) 0.126(7) Uani 0.5 1 d D . P B 1
H4A H 0.3618 0.7682 0.1822 0.151 Uiso 0.5 1 calc R U P B 1
C0 C 0.2419(16) 0.704(3) 0.089(2) 0.079(3) Uani 0.5 1 d D . P C 2
C1 C 0.2169(10) 0.6499(13) 0.1493(11) 0.070(4) Uani 0.5 1 d D . P B 1
H1A H 0.1641 0.6121 0.0964 0.084 Uiso 0.5 1 calc R U P B 1
H1B H 0.2666 0.6083 0.2012 0.084 Uiso 0.5 1 calc R U P B 1
C13 C 0.2604(5) 0.7482(7) 0.3146(9) 0.083(3) Uani 0.5 1 d DG . P B 1
H13 H 0.3222 0.7399 0.3382 0.100 Uiso 0.5 1 calc R U P B 1
C9 C 0.2378(7) 0.8017(8) 0.3789(8) 0.088(3) Uani 0.5 1 d G . P B 1
H9 H 0.2841 0.8300 0.4464 0.106 Uiso 0.5 1 calc R U P B 1
C10 C 0.1474(8) 0.8138(9) 0.3445(10) 0.095(2) Uani 0.5 1 d G . P B 1
H10 H 0.1319 0.8504 0.3884 0.114 Uiso 0.5 1 calc R U P B 1
C11 C 0.0796(6) 0.7724(10) 0.2457(11) 0.099(6) Uani 0.5 1 d G . P B 1
H11 H 0.0179 0.7807 0.2222 0.119 Uiso 0.5 1 calc R U P B 1
C12 C 0.1023(6) 0.7189(9) 0.1814(9) 0.095(5) Uani 0.5 1 d DG . P B 1
H12 H 0.0560 0.6906 0.1139 0.114 Uiso 0.5 1 calc R U P B 1
N1 N 0.1926(7) 0.7068(7) 0.2158(9) 0.0692(19) Uani 0.5 1 d DG . P B 1
I0 I 0.4886(3) 0.7141(6) 0.4751(10) 0.0761(10) Uani 0.31(2) 1 d . . P A 2
I1 I 0.4469(2) 0.5183(5) 0.2549(4) 0.0842(16) Uani 0.33(3) 1 d D . P A 2
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
I002 Bi01 I002 180.0 . 5_666 ?
I002 Bi01 I0 91.75(9) 5_666 6_565 ?
I002 Bi01 I0 91.75(9) 5_666 . ?
I002 Bi01 I0 88.25(9) . 6_565 ?
I002 Bi01 I0 88.25(9) . . ?
I004 Bi01 I002 90.000(1) 5_666 . ?
I004 Bi01 I002 90.000(1) 5_666 5_666 ?
I004 Bi01 I002 90.000(1) . 5_666 ?
I004 Bi01 I002 90.000(1) . . ?
I004 Bi01 I004 180.0 . 5_666 ?
I004 Bi01 I005 90.0 . 5_666 ?
I004 Bi01 I005 90.0 . . ?
I004 Bi01 I005 90.000(1) 5_666 . ?
I004 Bi01 I005 90.000(1) 5_666 5_666 ?
I005 Bi01 I002 88.95(7) 5_666 . ?
I005 Bi01 I002 88.95(7) . 5_666 ?
I005 Bi01 I002 91.05(7) 5_666 5_666 ?
I005 Bi01 I002 91.05(7) . . ?
I005 Bi01 I005 180.0 5_666 . ?
I0 Bi01 I0 169.4(4) . 6_565 ?
I1 Bi01 I002 90.58(7) 6_565 . ?
I1 Bi01 I002 89.42(7) . 5_666 ?
I1 Bi01 I002 90.58(7) 5_666 5_666 ?
I1 Bi01 I002 89.42(7) 2_656 . ?
I1 Bi01 I002 89.42(7) 6_565 5_666 ?
I1 Bi01 I002 90.58(7) . . ?
I1 Bi01 I002 90.58(7) 2_656 5_666 ?
I1 Bi01 I002 89.42(7) 5_666 . ?
I1 Bi01 I0 89.9(3) 2_656 . ?
I1 Bi01 I0 89.9(3) 5_666 6_565 ?
I1 Bi01 I0 79.9(3) 6_565 6_565 ?
I1 Bi01 I0 79.9(3) . . ?
I1 Bi01 I0 100.1(3) 2_656 6_565 ?
I1 Bi01 I0 90.1(3) . 6_565 ?
I1 Bi01 I0 90.1(3) 6_565 . ?
I1 Bi01 I0 100.1(3) 5_666 . ?
I1 Bi01 I1 10.2(3) 2_656 5_666 ?
I1 Bi01 I1 169.8(3) 6_565 5_666 ?
I1 Bi01 I1 10.2(3) 6_565 . ?
I1 Bi01 I1 169.8(3) 2_656 . ?
I1 Bi01 I1 180.0 5_666 . ?
I1 Bi01 I1 180.0 6_565 2_656 ?
C2A C007 C4A 120(2) . . ?
C2A C007 C1 103.6(18) . . ?
C4A C007 C1 136(2) . . ?
H00A C00A H00B 108.2 . . ?
N0 C00A H00A 109.7 . . ?
N0 C00A H00B 109.7 . . ?
N0 C00A C0 110(2) . . ?
C0 C00A H00A 109.7 . . ?
C0 C00A H00B 109.7 . . ?
C3 C8 H8 120.0 . . ?
C3 C8 N0 120.0 . . ?
N0 C8 H8 120.0 . . ?
C8 C3 H3 120.0 . . ?
C8 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C6 C5 C3 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
N0 C7 C6 120.0 . . ?
N0 C7 H7 120.0 . . ?
C8 N0 C00A 119.9(7) . . ?
C7 N0 C00A 120.0(7) . . ?
C7 N0 C8 120.0 . . ?
C4 C2 H2 117.2 7_565 . ?
C0 C2 H2 117.2 . . ?
C0 C2 C4 125.7(15) . 7_565 ?
C2 C4 H4 121.6 7_565 . ?
C0 C4 C2 117(2) . 7_565 ?
C0 C4 H4 121.6 . . ?
C007 C2A H2A 121.2 . . ?
C007 C2A C4A 118(2) . 7_565 ?
C4A C2A H2A 121.2 7_565 . ?
C007 C4A C2A 122(3) . 7_565 ?
C007 C4A H4A 118.9 . . ?
C2A C4A H4A 118.9 7_565 . ?
C2 C0 C00A 134.0(19) . . ?
C2 C0 C4 116.5(17) . . ?
C4 C0 C00A 109.0(18) . . ?
C007 C1 H1A 109.0 . . ?
C007 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C1 C007 113(2) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C9 C13 H13 120.0 . . ?
C9 C13 N1 120.0 . . ?
N1 C13 H13 120.0 . . ?
C13 C9 H9 120.0 . . ?
C13 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C12 C11 120.0 . . ?
N1 C12 H12 120.0 . . ?
C13 N1 C1 119.7(6) . . ?
C12 N1 C1 120.3(6) . . ?
C12 N1 C13 120.0 . . ?
I0 I0 Bi01 84.68(19) 2_656 . ?
I1 I1 Bi01 84.88(16) 6_565 . ?
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
Bi01 I002 3.0983(6) . ?
Bi01 I002 3.0984(6) 5_666 ?
Bi01 I004 2.997(9) . ?
Bi01 I004 2.997(9) 5_666 ?
Bi01 I005 3.064(5) . ?
Bi01 I005 3.064(5) 5_666 ?
Bi01 I0 3.163(9) 6_565 ?
Bi01 I0 3.163(9) . ?
Bi01 I1 3.023(5) 6_565 ?
Bi01 I1 3.023(5) . ?
Bi01 I1 3.023(5) 5_666 ?
Bi01 I1 3.023(5) 2_656 ?
C007 C2A 1.319(18) . ?
C007 C4A 1.319(18) . ?
C007 C1 1.530(14) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C00A N0 1.459(12) . ?
C00A C0 1.531(14) . ?
C8 H8 0.9500 . ?
C8 C3 1.3900 . ?
C8 N0 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 N0 1.3900 . ?
C2 H2 0.9500 . ?
C2 C4 1.446(16) 7_565 ?
C2 C0 1.433(18) . ?
C4 C2 1.446(16) 7_565 ?
C4 H4 0.9500 . ?
C4 C0 1.434(18) . ?
C2A H2A 0.9500 . ?
C2A C4A 1.334(17) 7_565 ?
C4A C2A 1.334(17) 7_565 ?
C4A H4A 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.461(12) . ?
C13 H13 0.9500 . ?
C13 C9 1.3900 . ?
C13 N1 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 N1 1.3900 . ?
I0 I0 0.59(2) 2_656 ?
I1 I1 0.539(16) 6_565 ?
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
C007 C1 N1 C13 -75.0(15) . . . . ?
C007 C1 N1 C12 105.6(15) . . . . ?
C8 C3 C5 C6 0.0 . . . . ?
C3 C8 N0 C00A -176.3(12) . . . . ?
C3 C8 N0 C7 0.0 . . . . ?
C3 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 N0 0.0 . . . . ?
C6 C7 N0 C00A 176.3(12) . . . . ?
C6 C7 N0 C8 0.0 . . . . ?
N0 C00A C0 C2 -46(5) . . . . ?
N0 C00A C0 C4 125(3) . . . . ?
N0 C8 C3 C5 0.0 . . . . ?
C2 C4 C0 C00A 176(3) 7_565 . . . ?
C2 C4 C0 C2 -11(5) 7_565 . . . ?
C4 C2 C0 C00A -177(4) 7_565 . . . ?
C4 C2 C0 C4 12(6) 7_565 . . . ?
C2A C007 C4A C2A -7(6) . . . 7_565 ?
C2A C007 C1 N1 -106(3) . . . . ?
C4A C007 C2A C4A 6(5) . . . 7_565 ?
C4A C007 C1 N1 66(5) . . . . ?
C0 C00A N0 C8 -70.0(17) . . . . ?
C0 C00A N0 C7 113.7(17) . . . . ?
C1 C007 C2A C4A 180(2) . . . 7_565 ?
C1 C007 C4A C2A -178(4) . . . 7_565 ?
C13 C9 C10 C11 0.0 . . . . ?
C9 C13 N1 C1 -179.4(12) . . . . ?
C9 C13 N1 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 N1 0.0 . . . . ?
C11 C12 N1 C1 179.4(13) . . . . ?
C11 C12 N1 C13 0.0 . . . . ?
N1 C13 C9 C10 0.0 . . . . ?
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 -0.661 0.000 -0.661 440.8 125.4 '3 C3NOH7'
2 -0.814 0.500 -0.314 440.8 125.4 '3 C3NOH7'
