#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220653
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Kia, Reza'
'Maity, Annada C.'
'Maity, Sibaprasad'
'Goswami, Shyamaprosad'
_publ_section_title
;
 2-Iodo-N-(6-methyl-2-pyridyl)benzamide
;
_journal_coeditor_code           TK2344
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o118
_journal_page_last               o119
_journal_paper_doi               10.1107/S1600536808041950
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H11 I N2 O'
_chemical_formula_moiety         'C13 H11 I N2 O'
_chemical_formula_sum            'C13 H11 I N2 O'
_chemical_formula_weight         338.14
_chemical_name_systematic
;
2-Iodo-N-(6-methyl-2-pyridyl)benzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.5210(10)
_cell_angle_beta                 93.1130(10)
_cell_angle_gamma                110.3800(10)
_cell_formula_units_Z            4
_cell_length_a                   9.8687(3)
_cell_length_b                   10.1276(3)
_cell_length_c                   13.6366(4)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.88
_cell_measurement_theta_min      2.48
_cell_volume                     1259.28(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47136
_diffrn_reflns_theta_full        36.00
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         11804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                9568
_reflns_number_total             11804
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2344.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1259.28(6)
_cod_database_code               2220653
_cod_database_fobs_code          2220653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1A 0.600768(13) 0.719329(12) 0.055937(8) 0.02055(4) Uani d . 1 . .
O O1A 0.73426(15) 0.40166(14) 0.01538(10) 0.0225(3) Uani d . 1 . .
N N1A 0.71156(17) 0.46318(15) 0.17981(11) 0.0178(3) Uani d . 1 . .
N N2A 0.53614(17) 0.34154(15) 0.27329(11) 0.0179(3) Uani d . 1 . .
C C1A 0.8221(2) 0.75540(18) 0.08834(12) 0.0181(3) Uani d . 1 . .
C C2A 0.9243(2) 0.89336(19) 0.09553(14) 0.0229(3) Uani d . 1 . .
H H2AA 0.8937 0.9700 0.0928 0.027 Uiso calc R 1 . .
C C3A 1.0713(2) 0.9156(2) 0.10670(14) 0.0246(4) Uani d . 1 . .
H H3AA 1.1393 1.0077 0.1128 0.030 Uiso calc R 1 . .
C C4A 1.1178(2) 0.8017(2) 0.10882(14) 0.0245(4) Uani d . 1 . .
H H4AA 1.2166 0.8169 0.1141 0.029 Uiso calc R 1 . .
C C5A 1.0165(2) 0.6648(2) 0.10306(14) 0.0228(3) Uani d . 1 . .
H H5AA 1.0479 0.5885 0.1049 0.027 Uiso calc R 1 . .
C C6A 0.86799(19) 0.64057(17) 0.09455(12) 0.0176(3) Uani d . 1 . .
C C7A 0.76383(19) 0.49040(17) 0.09119(13) 0.0174(3) Uani d . 1 . .
C C8A 0.61757(19) 0.32996(17) 0.19928(12) 0.0170(3) Uani d . 1 . .
C C9A 0.6157(2) 0.20087(18) 0.14923(14) 0.0218(3) Uani d . 1 . .
H H9AA 0.6738 0.1973 0.0983 0.026 Uiso calc R 1 . .
C C10A 0.5238(2) 0.07761(19) 0.17815(16) 0.0260(4) Uani d . 1 . .
H H10A 0.5191 -0.0112 0.1464 0.031 Uiso calc R 1 . .
C C11A 0.4392(2) 0.08663(19) 0.25418(15) 0.0243(4) Uani d . 1 . .
H H11A 0.3774 0.0043 0.2741 0.029 Uiso calc R 1 . .
C C12A 0.4472(2) 0.22025(19) 0.30064(14) 0.0206(3) Uani d . 1 . .
C C13A 0.3562(2) 0.2346(2) 0.38233(16) 0.0267(4) Uani d . 1 . .
H H13A 0.4006 0.3270 0.4226 0.040 Uiso calc R 1 . .
H H13B 0.3485 0.1620 0.4227 0.040 Uiso calc R 1 . .
H H13C 0.2610 0.2241 0.3543 0.040 Uiso calc R 1 . .
I I1B 0.755985(14) 0.434720(13) 0.498669(9) 0.02504(4) Uani d . 1 . .
O O1B 0.64755(17) 0.24584(15) 0.71745(14) 0.0330(4) Uani d . 1 . .
N N1B 0.49390(17) 0.36405(15) 0.68719(11) 0.0176(3) Uani d . 1 . .
N N2B 0.24463(17) 0.28564(15) 0.66686(11) 0.0182(3) Uani d . 1 . .
C C1B 0.8325(2) 0.53935(18) 0.64543(13) 0.0194(3) Uani d . 1 . .
C C2B 0.9594(2) 0.65908(19) 0.66103(14) 0.0221(3) Uani d . 1 . .
H H2BA 1.0122 0.6876 0.6082 0.027 Uiso calc R 1 . .
C C3B 1.0066(2) 0.7357(2) 0.75644(14) 0.0229(3) Uani d . 1 . .
H H3BA 1.0923 0.8151 0.7677 0.027 Uiso calc R 1 . .
C C4B 0.9267(2) 0.6946(2) 0.83480(14) 0.0244(4) Uani d . 1 . .
H H4BA 0.9578 0.7474 0.8983 0.029 Uiso calc R 1 . .
C C5B 0.7997(2) 0.57396(19) 0.81873(14) 0.0217(3) Uani d . 1 . .
H H5BA 0.7461 0.5464 0.8714 0.026 Uiso calc R 1 . .
C C6B 0.75314(19) 0.49482(17) 0.72370(12) 0.0170(3) Uani d . 1 . .
C C7B 0.6259(2) 0.35554(18) 0.70882(13) 0.0199(3) Uani d . 1 . .
C C8B 0.3617(2) 0.24816(17) 0.66336(12) 0.0180(3) Uani d . 1 . .
C C9B 0.3545(2) 0.10825(18) 0.63597(14) 0.0222(3) Uani d . 1 . .
H H9BA 0.4381 0.0859 0.6336 0.027 Uiso calc R 1 . .
C C10B 0.2170(2) 0.0036(2) 0.61241(15) 0.0265(4) Uani d . 1 . .
H H10B 0.2071 -0.0914 0.5948 0.032 Uiso calc R 1 . .
C C11B 0.0950(2) 0.0406(2) 0.61509(14) 0.0257(4) Uani d . 1 . .
H H11B 0.0027 -0.0291 0.5998 0.031 Uiso calc R 1 . .
C C12B 0.1116(2) 0.18363(19) 0.64094(13) 0.0214(3) Uani d . 1 . .
C C13B -0.0153(2) 0.2316(2) 0.63969(16) 0.0282(4) Uani d . 1 . .
H H13D 0.0075 0.3177 0.6866 0.042 Uiso calc R 1 . .
H H13E -0.0983 0.1587 0.6574 0.042 Uiso calc R 1 . .
H H13F -0.0367 0.2494 0.5742 0.042 Uiso calc R 1 . .
H H1NA 0.728(3) 0.530(3) 0.2269(19) 0.030(7) Uiso d . 1 . .
H H1NB 0.485(3) 0.444(3) 0.6892(19) 0.035(7) Uiso d . 1 . .
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'
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'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7A N1A C8A . . 125.92(15) ?
C7A N1A H1NA . . 120.2(18) ?
C8A N1A H1NA . . 113.6(18) ?
C8A N2A C12A . . 117.99(15) ?
C2A C1A C6A . . 120.10(17) ?
C2A C1A I1A . . 119.55(13) ?
C6A C1A I1A . . 120.14(13) ?
C3A C2A C1A . . 119.77(17) ?
C3A C2A H2AA . . 120.1 ?
C1A C2A H2AA . . 120.1 ?
C4A C3A C2A . . 120.51(18) ?
C4A C3A H3AA . . 119.7 ?
C2A C3A H3AA . . 119.7 ?
C3A C4A C5A . . 119.77(18) ?
C3A C4A H4AA . . 120.1 ?
C5A C4A H4AA . . 120.1 ?
C4A C5A C6A . . 120.64(17) ?
C4A C5A H5AA . . 119.7 ?
C6A C5A H5AA . . 119.7 ?
C5A C6A C1A . . 119.12(16) ?
C5A C6A C7A . . 118.07(15) ?
C1A C6A C7A . . 122.80(16) ?
O1A C7A N1A . . 124.45(16) ?
O1A C7A C6A . . 121.70(16) ?
N1A C7A C6A . . 113.81(14) ?
N2A C8A C9A . . 123.90(16) ?
N2A C8A N1A . . 113.34(14) ?
C9A C8A N1A . . 122.70(17) ?
C10A C9A C8A . . 117.33(18) ?
C10A C9A H9AA . . 121.3 ?
C8A C9A H9AA . . 121.3 ?
C11A C10A C9A . . 119.90(17) ?
C11A C10A H10A . . 120.1 ?
C9A C10A H10A . . 120.1 ?
C10A C11A C12A . . 119.28(18) ?
C10A C11A H11A . . 120.4 ?
C12A C11A H11A . . 120.4 ?
N2A C12A C11A . . 121.60(18) ?
N2A C12A C13A . . 117.44(16) ?
C11A C12A C13A . . 120.95(17) ?
C12A C13A H13A . . 109.5 ?
C12A C13A H13B . . 109.5 ?
H13A C13A H13B . . 109.5 ?
C12A C13A H13C . . 109.5 ?
H13A C13A H13C . . 109.5 ?
H13B C13A H13C . . 109.5 ?
C7B N1B C8B . . 125.89(15) ?
C7B N1B H1NB . . 120.7(19) ?
C8B N1B H1NB . . 113.4(19) ?
C8B N2B C12B . . 118.81(16) ?
C6B C1B C2B . . 121.01(16) ?
C6B C1B I1B . . 120.61(13) ?
C2B C1B I1B . . 118.26(13) ?
C3B C2B C1B . . 119.29(17) ?
C3B C2B H2BA . . 120.4 ?
C1B C2B H2BA . . 120.4 ?
C4B C3B C2B . . 120.32(17) ?
C4B C3B H3BA . . 119.8 ?
C2B C3B H3BA . . 119.8 ?
C3B C4B C5B . . 120.11(17) ?
C3B C4B H4BA . . 119.9 ?
C5B C4B H4BA . . 119.9 ?
C6B C5B C4B . . 119.94(17) ?
C6B C5B H5BA . . 120.0 ?
C4B C5B H5BA . . 120.0 ?
C1B C6B C5B . . 119.29(16) ?
C1B C6B C7B . . 120.77(15) ?
C5B C6B C7B . . 119.71(15) ?
O1B C7B N1B . . 125.15(17) ?
O1B C7B C6B . . 119.13(17) ?
N1B C7B C6B . . 115.71(14) ?
N2B C8B C9B . . 123.56(16) ?
N2B C8B N1B . . 113.63(14) ?
C9B C8B N1B . . 122.78(17) ?
C10B C9B C8B . . 117.12(18) ?
C10B C9B H9BA . . 121.4 ?
C8B C9B H9BA . . 121.4 ?
C11B C10B C9B . . 120.02(18) ?
C11B C10B H10B . . 120.0 ?
C9B C10B H10B . . 120.0 ?
C10B C11B C12B . . 119.32(17) ?
C10B C11B H11B . . 120.3 ?
C12B C11B H11B . . 120.3 ?
N2B C12B C11B . . 121.10(18) ?
N2B C12B C13B . . 116.96(17) ?
C11B C12B C13B . . 121.93(17) ?
C12B C13B H13D . . 109.5 ?
C12B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
C12B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1A C1A . 2.0966(18) ?
O1A C7A . 1.226(2) ?
N1A C7A . 1.363(2) ?
N1A C8A . 1.414(2) ?
N1A H1NA . 0.83(3) ?
N2A C8A . 1.342(2) ?
N2A C12A . 1.350(2) ?
C1A C2A . 1.397(2) ?
C1A C6A . 1.398(2) ?
C2A C3A . 1.386(3) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.385(3) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.388(3) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.394(3) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.503(2) ?
C8A C9A . 1.387(2) ?
C9A C10A . 1.384(3) ?
C9A H9AA . 0.9300 ?
C10A C11A . 1.379(3) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.391(3) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.492(3) ?
C13A H13A . 0.9600 ?
C13A H13B . 0.9600 ?
C13A H13C . 0.9600 ?
I1B C1B . 2.1027(17) ?
O1B C7B . 1.221(2) ?
N1B C7B . 1.354(2) ?
N1B C8B . 1.404(2) ?
N1B H1NB . 0.84(3) ?
N2B C8B . 1.337(2) ?
N2B C12B . 1.351(2) ?
C1B C6B . 1.388(2) ?
C1B C2B . 1.389(3) ?
C2B C3B . 1.389(3) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.384(3) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.395(3) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.393(2) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.507(2) ?
C8B C9B . 1.393(2) ?
C9B C10B . 1.389(3) ?
C9B H9BA . 0.9300 ?
C10B C11B . 1.381(3) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.394(3) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.493(3) ?
C13B H13D . 0.9600 ?
C13B H13E . 0.9600 ?
C13B H13F . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H1NA N2B 2_666 0.83(3) 2.14(3) 2.962(2) 172(3) y
N1B H1NB N2A 2_666 0.84(3) 2.25(3) 3.079(2) 169(2) y
C9A H9AA O1A . 0.9300 2.4000 2.895(2) 113.00 y
C5B H5BA O1A 1_556 0.9300 2.5800 3.359(2) 141.00 y
C9B H9BA O1B . 0.9300 2.2600 2.825(3) 118.00 y
C11A H11A O1B 2_656 0.9300 2.4800 3.254(2) 141.00 y
C4B H4BA Cg1 1_556 0.9300 2.7100 3.565(2) 153 y
C13A H13C Cg2 2_666 0.9600 2.8500 3.629(2) 139 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 1.4(3) ?
I1A C1A C2A C3A . . . . -173.36(14) ?
C1A C2A C3A C4A . . . . 1.3(3) ?
C2A C3A C4A C5A . . . . -2.2(3) ?
C3A C4A C5A C6A . . . . 0.4(3) ?
C4A C5A C6A C1A . . . . 2.2(3) ?
C4A C5A C6A C7A . . . . -178.51(17) ?
C2A C1A C6A C5A . . . . -3.1(3) ?
I1A C1A C6A C5A . . . . 171.60(13) ?
C2A C1A C6A C7A . . . . 177.67(16) ?
I1A C1A C6A C7A . . . . -7.6(2) ?
C8A N1A C7A O1A . . . . 0.8(3) ?
C8A N1A C7A C6A . . . . -176.93(15) ?
C5A C6A C7A O1A . . . . -77.9(2) ?
C1A C6A C7A O1A . . . . 101.3(2) ?
C5A C6A C7A N1A . . . . 99.94(19) ?
C1A C6A C7A N1A . . . . -80.8(2) ?
C12A N2A C8A C9A . . . . 0.1(3) ?
C12A N2A C8A N1A . . . . -177.17(15) ?
C7A N1A C8A N2A . . . . -153.70(16) ?
C7A N1A C8A C9A . . . . 29.0(3) ?
N2A C8A C9A C10A . . . . 0.0(3) ?
N1A C8A C9A C10A . . . . 177.00(17) ?
C8A C9A C10A C11A . . . . -0.2(3) ?
C9A C10A C11A C12A . . . . 0.2(3) ?
C8A N2A C12A C11A . . . . 0.0(3) ?
C8A N2A C12A C13A . . . . -179.40(16) ?
C10A C11A C12A N2A . . . . -0.1(3) ?
C10A C11A C12A C13A . . . . 179.25(17) ?
C6B C1B C2B C3B . . . . -0.5(3) ?
I1B C1B C2B C3B . . . . 175.59(14) ?
C1B C2B C3B C4B . . . . -1.1(3) ?
C2B C3B C4B C5B . . . . 1.3(3) ?
C3B C4B C5B C6B . . . . 0.0(3) ?
C2B C1B C6B C5B . . . . 1.8(3) ?
I1B C1B C6B C5B . . . . -174.20(13) ?
C2B C1B C6B C7B . . . . -172.64(17) ?
I1B C1B C6B C7B . . . . 11.3(2) ?
C4B C5B C6B C1B . . . . -1.5(3) ?
C4B C5B C6B C7B . . . . 172.96(17) ?
C8B N1B C7B O1B . . . . -5.4(3) ?
C8B N1B C7B C6B . . . . 175.15(16) ?
C1B C6B C7B O1B . . . . 86.5(2) ?
C5B C6B C7B O1B . . . . -87.9(2) ?
C1B C6B C7B N1B . . . . -94.0(2) ?
C5B C6B C7B N1B . . . . 91.6(2) ?
C12B N2B C8B C9B . . . . -1.2(3) ?
C12B N2B C8B N1B . . . . 177.04(14) ?
C7B N1B C8B N2B . . . . 165.94(16) ?
C7B N1B C8B C9B . . . . -15.8(3) ?
N2B C8B C9B C10B . . . . -0.7(3) ?
N1B C8B C9B C10B . . . . -178.83(17) ?
C8B C9B C10B C11B . . . . 1.1(3) ?
C9B C10B C11B C12B . . . . 0.4(3) ?
C8B N2B C12B C11B . . . . 2.8(3) ?
C8B N2B C12B C13B . . . . -176.19(16) ?
C10B C11B C12B N2B . . . . -2.4(3) ?
C10B C11B C12B C13B . . . . 176.50(18) ?
