#------------------------------------------------------------------------------
#$Date: 2019-10-24 07:12:05 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243140.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_2243140
loop_
_publ_author_name
'Johnston, Dean H.'
'Agho, Ikponmwosa'
_publ_section_title
;
 Crystal structures and hydrogen-bonding analysis of a series of solvated
 ammonium salts of molybdenum(II) chloride clusters
;
_journal_coeditor_code           EB2023
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1705
_journal_page_last               1711
_journal_paper_doi               10.1107/S205698901901380X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C6 H8 N)2 [Mo6 Cl8 Cl6], 4C3 H7 N O'
_chemical_formula_moiety         '2(C6 H8 N +), Cl14 Mo6 2-, 4(C3 H7 N O)'
_chemical_formula_sum            'C24 H44 Cl14 Mo6 N6 O4'
_chemical_formula_weight         1552.59
_chemical_name_systematic
;
Bis(anilinium)
octa-μ₃-chlorido-hexachlorido-octahedro-hexamolybdate
N,N-dimethylformamide tetrasolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                104.606(3)
_cell_angle_beta                 90.709(3)
_cell_angle_gamma                103.146(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9813(11)
_cell_length_b                   10.6074(13)
_cell_length_c                   12.1686(15)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      2.308
_cell_volume                     1210.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2019) and CrystalExplorer
(Spackman & Jayatilaka, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11709
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'sealed microfocus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04991
_diffrn_source_voltage           49.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.540
_refine_ls_extinction_coef       0.0096(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0123P)²+0.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                3834
_reflns_number_total             4245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb2023sup1.cif
_cod_data_source_block           1
_cod_database_code               2243140
_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_min   0.403
_shelx_estimated_absorpt_t_max   0.769
loop_
_space_group_symop_operation_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_occupancy
Mo Mo1 0.33000(2) 0.50142(2) 0.43962(2) 0.01755(7) Uani d 1
Mo Mo2 0.42505(2) 0.33816(2) 0.52988(2) 0.01753(7) Uani d 1
Mo Mo3 0.45872(2) 0.58737(2) 0.64151(2) 0.01766(7) Uani d 1
Cl Cl1 0.30660(6) 0.26453(5) 0.33717(5) 0.02208(12) Uani d 1
Cl Cl2 0.44848(6) 0.57046(5) 0.27978(5) 0.02298(13) Uani d 1
Cl Cl3 0.37196(6) 0.73926(5) 0.55008(5) 0.02352(13) Uani d 1
Cl Cl4 0.22876(5) 0.43149(5) 0.60532(5) 0.02318(13) Uani d 1
Cl Cl5 0.32774(6) 0.12583(6) 0.57003(5) 0.03234(15) Uani d 1
Cl Cl6 0.39836(6) 0.69501(6) 0.82888(5) 0.03331(15) Uani d 1
Cl Cl7 0.10839(6) 0.50315(6) 0.35713(5) 0.03118(14) Uani d 1
N N1 0.1138(2) 0.6861(2) -0.02394(19) 0.0291(5) Uani d 1
H H1A 0.144(3) 0.612(3) -0.048(2) 0.044 Uiso d 1
H H1B 0.026(3) 0.651(3) -0.010(2) 0.044 Uiso d 1
H H1C 0.111(3) 0.732(3) -0.078(2) 0.044 Uiso d 1
C C1 0.1999(2) 0.7715(2) 0.0778(2) 0.0262(5) Uani d 1
C C2 0.1890(3) 0.7327(3) 0.1777(2) 0.0352(6) Uani d 1
H H2 0.125907 0.652029 0.180955 0.042 Uiso calc 1
C C3 0.2713(3) 0.8128(3) 0.2728(2) 0.0439(7) Uani d 1
H H3 0.264848 0.787222 0.342295 0.053 Uiso calc 1
C C4 0.3621(3) 0.9288(3) 0.2678(3) 0.0454(7) Uani d 1
H H4 0.418475 0.983410 0.333788 0.055 Uiso calc 1
C C5 0.2894(3) 0.8879(2) 0.0709(2) 0.0326(6) Uani d 1
H H5 0.294613 0.913873 0.001580 0.039 Uiso calc 1
C C6 0.3718(3) 0.9666(3) 0.1671(2) 0.0411(7) Uani d 1
H H6 0.435330 1.046973 0.163742 0.049 Uiso calc 1
O O1 0.0921(2) 0.85206(19) 0.84303(16) 0.0431(5) Uani d 1
N N2 0.0472(2) 0.88716(19) 0.67193(17) 0.0287(5) Uani d 1
C C7 0.0074(3) 1.0112(3) 0.7195(2) 0.0408(7) Uani d 1
H H7A 0.004355 1.025920 0.802189 0.061 Uiso calc 1
H H7B -0.083924 1.006277 0.685843 0.061 Uiso calc 1
H H7C 0.074846 1.085755 0.702938 0.061 Uiso calc 1
C C8 0.0860(2) 0.8186(3) 0.7380(2) 0.0325(6) Uani d 1
H H8 0.111034 0.737608 0.702115 0.039 Uiso calc 1
C C9 0.0410(3) 0.8403(3) 0.5486(2) 0.0364(6) Uani d 1
H H9A 0.057014 0.749801 0.526886 0.055 Uiso calc 1
H H9B 0.111888 0.901063 0.519142 0.055 Uiso calc 1
H H9C -0.050269 0.838466 0.516599 0.055 Uiso calc 1
O O2 0.85598(19) 0.57853(18) 0.05179(17) 0.0418(5) Uani d 1
N N3 0.7318(2) 0.7329(2) 0.05377(17) 0.0320(5) Uani d 1
C C10 0.7698(3) 0.6417(3) 0.0921(2) 0.0397(7) Uani d 1
H H10 0.727510 0.621423 0.157083 0.048 Uiso calc 1
C C11 0.6338(3) 0.8071(3) 0.1095(2) 0.0460(7) Uani d 1
H H11A 0.607218 0.779492 0.178708 0.069 Uiso calc 1
H H11B 0.551612 0.788223 0.057583 0.069 Uiso calc 1
H H11C 0.676785 0.903485 0.129568 0.069 Uiso calc 1
C C12 0.7879(4) 0.7684(4) -0.0466(3) 0.0621(10) Uani d 1
H H12A 0.866691 0.846144 -0.023497 0.093 Uiso calc 1
H H12B 0.716767 0.790546 -0.089431 0.093 Uiso calc 1
H H12C 0.818232 0.692417 -0.094617 0.093 Uiso calc 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Mo2 Mo1 Mo2 2_666 . 89.753(11)
Mo2 Mo1 Mo3 . 2_666 60.013(9)
Mo2 Mo1 Mo3 2_666 2_666 59.675(10)
Mo3 Mo1 Mo2 . 2_666 60.080(8)
Mo3 Mo1 Mo2 . . 59.698(9)
Mo3 Mo1 Mo3 . 2_666 89.786(11)
Cl1 Mo1 Mo2 . 2_666 118.020(15)
Cl1 Mo1 Mo2 . . 58.214(16)
Cl1 Mo1 Mo3 . . 117.899(15)
Cl1 Mo1 Mo3 . 2_666 58.365(14)
Cl1 Mo1 Cl2 . . 89.683(19)
Cl1 Mo1 Cl3 . . 175.251(19)
Cl1 Mo1 Cl4 . . 89.963(19)
Cl2 Mo1 Mo2 . 2_666 58.387(15)
Cl2 Mo1 Mo2 . . 117.999(16)
Cl2 Mo1 Mo3 . . 118.444(17)
Cl2 Mo1 Mo3 . 2_666 57.995(14)
Cl2 Mo1 Cl3 . . 90.38(2)
Cl2 Mo1 Cl4 . . 175.624(19)
Cl3 Mo1 Mo2 . 2_666 58.247(14)
Cl3 Mo1 Mo2 . . 117.771(17)
Cl3 Mo1 Mo3 . 2_666 117.898(15)
Cl3 Mo1 Mo3 . . 58.092(14)
Cl4 Mo1 Mo2 . 2_666 118.144(16)
Cl4 Mo1 Mo2 . . 58.325(14)
Cl4 Mo1 Mo3 . 2_666 118.319(15)
Cl4 Mo1 Mo3 . . 58.077(16)
Cl4 Mo1 Cl3 . . 89.62(2)
Cl7 Mo1 Mo2 . . 135.582(17)
Cl7 Mo1 Mo2 . 2_666 134.650(17)
Cl7 Mo1 Mo3 . . 135.962(17)
Cl7 Mo1 Mo3 . 2_666 134.249(18)
Cl7 Mo1 Cl1 . . 92.00(2)
Cl7 Mo1 Cl2 . . 91.25(2)
Cl7 Mo1 Cl3 . . 92.75(2)
Cl7 Mo1 Cl4 . . 93.12(2)
Mo1 Mo2 Mo1 2_666 . 90.246(11)
Mo1 Mo2 Mo3 2_666 2_666 59.955(8)
Mo1 Mo2 Mo3 . 2_666 60.026(9)
Mo3 Mo2 Mo1 . 2_666 60.228(8)
Mo3 Mo2 Mo1 . . 60.114(10)
Mo3 Mo2 Mo3 . 2_666 90.033(11)
Cl1 Mo2 Mo1 . . 58.022(15)
Cl1 Mo2 Mo1 . 2_666 118.250(15)
Cl1 Mo2 Mo3 . 2_666 58.310(15)
Cl1 Mo2 Mo3 . . 118.122(15)
Cl1 Mo2 Cl2 . 2_666 175.448(18)
Cl1 Mo2 Cl3 . 2_666 89.68(2)
Cl1 Mo2 Cl4 . . 89.71(2)
Cl2 Mo2 Mo1 2_666 2_666 58.106(14)
Cl2 Mo2 Mo1 2_666 . 118.200(16)
Cl2 Mo2 Mo3 2_666 . 58.105(14)
Cl2 Mo2 Mo3 2_666 2_666 118.038(16)
Cl3 Mo2 Mo1 2_666 2_666 58.346(16)
Cl3 Mo2 Mo1 2_666 . 118.097(16)
Cl3 Mo2 Mo3 2_666 . 118.549(15)
Cl3 Mo2 Mo3 2_666 2_666 58.076(14)
Cl3 Mo2 Cl2 2_666 2_666 90.26(2)
Cl3 Mo2 Cl4 2_666 . 175.629(18)
Cl4 Mo2 Mo1 . . 58.105(15)
Cl4 Mo2 Mo1 . 2_666 118.367(16)
Cl4 Mo2 Mo3 . . 58.157(14)
Cl4 Mo2 Mo3 . 2_666 118.112(15)
Cl4 Mo2 Cl2 . 2_666 90.00(2)
Cl5 Mo2 Mo1 . 2_666 134.531(18)
Cl5 Mo2 Mo1 . . 135.222(19)
Cl5 Mo2 Mo3 . 2_666 135.276(17)
Cl5 Mo2 Mo3 . . 134.689(19)
Cl5 Mo2 Cl1 . . 92.63(2)
Cl5 Mo2 Cl2 . 2_666 91.92(2)
Cl5 Mo2 Cl3 . 2_666 92.04(2)
Cl5 Mo2 Cl4 . . 92.31(2)
Mo1 Mo3 Mo1 . 2_666 90.214(10)
Mo1 Mo3 Mo2 . 2_666 59.965(10)
Mo2 Mo3 Mo1 . 2_666 60.098(8)
Mo2 Mo3 Mo1 2_666 2_666 59.961(8)
Mo2 Mo3 Mo1 . . 60.188(8)
Mo2 Mo3 Mo2 . 2_666 89.968(10)
Cl1 Mo3 Mo1 2_666 2_666 57.923(15)
Cl1 Mo3 Mo1 2_666 . 118.008(15)
Cl1 Mo3 Mo2 2_666 . 118.001(15)
Cl1 Mo3 Mo2 2_666 2_666 58.058(14)
Cl2 Mo3 Mo1 2_666 2_666 58.214(14)
Cl2 Mo3 Mo1 2_666 . 118.777(16)
Cl2 Mo3 Mo2 2_666 . 58.608(16)
Cl2 Mo3 Mo2 2_666 2_666 118.165(15)
Cl2 Mo3 Cl1 2_666 2_666 89.55(2)
Cl2 Mo3 Cl3 2_666 . 176.071(19)
Cl2 Mo3 Cl4 2_666 . 90.56(2)
Cl3 Mo3 Mo1 . . 58.419(15)
Cl3 Mo3 Mo1 . 2_666 118.261(15)
Cl3 Mo3 Mo2 . 2_666 58.306(14)
Cl3 Mo3 Mo2 . . 118.588(17)
Cl3 Mo3 Cl1 . 2_666 89.67(2)
Cl4 Mo3 Mo1 . 2_666 118.636(17)
Cl4 Mo3 Mo1 . . 58.254(14)
Cl4 Mo3 Mo2 . . 58.556(14)
Cl4 Mo3 Mo2 . 2_666 118.205(16)
Cl4 Mo3 Cl1 . 2_666 175.592(19)
Cl4 Mo3 Cl3 . . 89.93(2)
Cl6 Mo3 Mo1 . . 134.228(19)
Cl6 Mo3 Mo1 . 2_666 135.485(18)
Cl6 Mo3 Mo2 . 2_666 137.228(18)
Cl6 Mo3 Mo2 . . 132.798(17)
Cl6 Mo3 Cl1 . 2_666 94.40(2)
Cl6 Mo3 Cl2 . 2_666 90.84(2)
Cl6 Mo3 Cl3 . . 93.06(2)
Cl6 Mo3 Cl4 . . 90.01(2)
Mo1 Cl1 Mo2 . . 63.764(15)
Mo1 Cl1 Mo3 . 2_666 63.713(15)
Mo2 Cl1 Mo3 . 2_666 63.630(15)
Mo1 Cl2 Mo2 . 2_666 63.507(16)
Mo3 Cl2 Mo1 2_666 . 63.792(15)
Mo3 Cl2 Mo2 2_666 2_666 63.287(16)
Mo2 Cl3 Mo1 2_666 . 63.408(14)
Mo3 Cl3 Mo1 . . 63.489(16)
Mo3 Cl3 Mo2 . 2_666 63.616(15)
Mo1 Cl4 Mo2 . . 63.569(15)
Mo3 Cl4 Mo1 . . 63.669(15)
Mo3 Cl4 Mo2 . . 63.286(16)
H1A N1 H1B . . 101(2)
H1A N1 H1C . . 114(3)
H1B N1 H1C . . 109(2)
C1 N1 H1A . . 108.4(18)
C1 N1 H1B . . 113.6(18)
C1 N1 H1C . . 111.0(18)
C2 C1 N1 . . 119.1(2)
C5 C1 N1 . . 119.1(2)
C5 C1 C2 . . 121.8(2)
C1 C2 H2 . . 120.6
C1 C2 C3 . . 118.8(3)
C3 C2 H2 . . 120.6
C2 C3 H3 . . 119.7
C4 C3 C2 . . 120.5(3)
C4 C3 H3 . . 119.7
C3 C4 H4 . . 120.0
C3 C4 C6 . . 120.0(3)
C6 C4 H4 . . 120.0
C1 C5 H5 . . 120.7
C1 C5 C6 . . 118.6(3)
C6 C5 H5 . . 120.7
C4 C6 C5 . . 120.2(3)
C4 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C7 N2 C9 . . 117.3(2)
C8 N2 C7 . . 121.2(2)
C8 N2 C9 . . 121.5(2)
N2 C7 H7A . . 109.5
N2 C7 H7B . . 109.5
N2 C7 H7C . . 109.5
H7A C7 H7B . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
O1 C8 N2 . . 124.7(2)
O1 C8 H8 . . 117.6
N2 C8 H8 . . 117.6
N2 C9 H9A . . 109.5
N2 C9 H9B . . 109.5
N2 C9 H9C . . 109.5
H9A C9 H9B . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C10 N3 C11 . . 122.7(2)
C10 N3 C12 . . 121.0(2)
C12 N3 C11 . . 116.3(2)
O2 C10 N3 . . 126.1(3)
O2 C10 H10 . . 116.9
N3 C10 H10 . . 116.9
N3 C11 H11A . . 109.5
N3 C11 H11B . . 109.5
N3 C11 H11C . . 109.5
H11A C11 H11B . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
N3 C12 H12A . . 109.5
N3 C12 H12B . . 109.5
N3 C12 H12C . . 109.5
H12A C12 H12B . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 Mo2 2_666 2.6034(4)
Mo1 Mo2 . 2.6051(3)
Mo1 Mo3 2_666 2.6068(3)
Mo1 Mo3 . 2.6032(4)
Mo1 Cl1 . 2.4636(6)
Mo1 Cl2 . 2.4697(6)
Mo1 Cl3 . 2.4782(6)
Mo1 Cl4 . 2.4700(6)
Mo1 Cl7 . 2.4235(6)
Mo2 Mo3 . 2.5922(4)
Mo2 Mo3 2_666 2.6065(3)
Mo2 Cl1 . 2.4687(6)
Mo2 Cl2 2_666 2.4772(6)
Mo2 Cl3 2_666 2.4756(6)
Mo2 Cl4 . 2.4758(6)
Mo2 Cl5 . 2.4138(6)
Mo3 Cl1 2_666 2.4754(6)
Mo3 Cl2 2_666 2.4639(6)
Mo3 Cl3 . 2.4695(6)
Mo3 Cl4 . 2.4652(6)
Mo3 Cl6 . 2.4288(6)
N1 H1A . 0.89(3)
N1 H1B . 0.91(3)
N1 H1C . 0.91(3)
N1 C1 . 1.465(3)
C1 C2 . 1.376(3)
C1 C5 . 1.371(3)
C2 H2 . 0.9500
C2 C3 . 1.378(4)
C3 H3 . 0.9500
C3 C4 . 1.368(4)
C4 H4 . 0.9500
C4 C6 . 1.381(4)
C5 H5 . 0.9500
C5 C6 . 1.383(4)
C6 H6 . 0.9500
O1 C8 . 1.234(3)
N2 C7 . 1.444(3)
N2 C8 . 1.319(3)
N2 C9 . 1.453(3)
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 H8 . 0.9500
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
O2 C10 . 1.239(3)
N3 C10 . 1.299(3)
N3 C11 . 1.461(3)
N3 C12 . 1.449(3)
C10 H10 . 0.9500
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
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
N1 H1A O2 2_665 0.89(3) 2.01(3) 2.827(3) 152(2) yes
N1 H1B O2 1_455 0.91(3) 1.94(3) 2.833(3) 168(3) yes
N1 H1C O1 1_554 0.91(3) 1.82(3) 2.715(3) 166(3) yes
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
N1 C1 C2 C3 179.4(2)
N1 C1 C5 C6 -178.9(2)
C1 C2 C3 C4 0.0(4)
C1 C5 C6 C4 -0.8(4)
C2 C1 C5 C6 0.9(4)
C2 C3 C4 C6 0.1(4)
C3 C4 C6 C5 0.4(4)
C5 C1 C2 C3 -0.5(4)
C7 N2 C8 O1 0.0(4)
C9 N2 C8 O1 -179.2(2)
C11 N3 C10 O2 -177.1(3)
C12 N3 C10 O2 1.5(5)

_cod_database_fobs_code 2243140
