#------------------------------------------------------------------------------
#$Date: 2016-01-14 05:22:24 +0200 (Thu, 14 Jan 2016) $
#$Revision: 174436 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/14/2241452.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_2241452
loop_
_publ_author_name
'Amarante, Tatiana R.'
'Gonçalves, Isabel S.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Crystal structure of an organic--inorganic supramolecular salt based on a
 4,4'-methylenebis(3,5-dimethyl-1H-pyrazol-2-ium) cation and a
 β-octamolybdate anion
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              124
_journal_page_last               127
_journal_paper_doi               10.1107/S2056989015024524
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C11 H18 N4) [Mo8 O26]'
_chemical_formula_moiety         '2(C11 H18 N4 2+), Mo8 O26 4-'
_chemical_formula_sum            'C22 H36 Mo8 N8 O26'
_chemical_formula_weight         1596.11
_chemical_name_systematic
;
Bis[4,4'-methylenebis(3,5-dimethyl-1H-pyrazol-2-ium)] β-octamolybdate
;
_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
_audit_creation_method           'SHELXL-2014/6, manual editing plus enCIFer'
_cell_angle_alpha                113.343(3)
_cell_angle_beta                 110.629(4)
_cell_angle_gamma                96.540(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6394(10)
_cell_length_b                   12.0694(13)
_cell_length_c                   12.2249(14)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.53
_cell_volume                     1046.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω / φ scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         3.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_description       Plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+0.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                4669
_reflns_number_total             5605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gk2651sup1.cif
_cod_data_source_block           I
_cod_database_code               2241452
_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   0.551
_shelx_estimated_absorpt_t_max   0.713
_shelxl_version_number           2014/6
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 -0.21482(2) 0.51375(2) 0.44384(2) 0.01325(5) Uani d 1
Mo Mo2 -0.03289(2) 0.47766(2) 0.25116(2) 0.01588(5) Uani d 1
Mo Mo3 0.09806(2) 0.76466(2) 0.66882(2) 0.01539(5) Uani d 1
Mo Mo4 0.29881(2) 0.72827(2) 0.48193(2) 0.01568(5) Uani d 1
O O1 0.03817(17) 0.59486(13) 0.47061(13) 0.0144(3) Uani d 1
O O2 0.20451(18) 0.57180(14) 0.31700(14) 0.0173(3) Uani d 1
O O3 0.5019(2) 0.78869(15) 0.50477(16) 0.0241(3) Uani d 1
O O4 0.30714(18) 0.80224(14) 0.65515(14) 0.0181(3) Uani d 1
O O5 0.1782(2) 0.81272(15) 0.42422(15) 0.0231(3) Uani d 1
O O6 0.1581(2) 0.85684(15) 0.83252(15) 0.0250(4) Uani d 1
O O7 -0.10203(18) 0.63200(13) 0.63336(13) 0.0154(3) Uani d 1
O O8 -0.0215(2) 0.83770(14) 0.59176(15) 0.0221(3) Uani d 1
O O9 -0.37025(18) 0.41295(14) 0.45016(14) 0.0171(3) Uani d 1
O O10 -0.32215(19) 0.60161(14) 0.38551(14) 0.0194(3) Uani d 1
O O11 -0.20542(18) 0.39078(13) 0.28676(13) 0.0158(3) Uani d 1
O O12 -0.0557(2) 0.35530(15) 0.10928(15) 0.0250(4) Uani d 1
O O13 -0.1414(2) 0.57098(15) 0.20309(16) 0.0240(3) Uani d 1
N N1 0.3125(3) 0.17745(19) -0.33840(19) 0.0245(4) Uani d 1
H H1 0.327(3) 0.200(2) -0.400(2) 0.037 Uiso d 1
N N2 0.1581(3) 0.15545(18) -0.33513(19) 0.0236(4) Uani d 1
H H2 0.065(2) 0.170(3) -0.391(2) 0.035 Uiso d 1
N N3 0.2863(2) 0.27594(18) 0.22445(18) 0.0216(4) Uani d 1
H H3 0.242(3) 0.280(2) 0.285(2) 0.032 Uiso d 1
N N4 0.3249(2) 0.37686(18) 0.20751(19) 0.0222(4) Uani d 1
H H4 0.302(3) 0.4503(16) 0.255(2) 0.033 Uiso d 1
C C1 0.6179(3) 0.2024(3) -0.2101(3) 0.0315(6) Uani d 1
H H1A 0.6526 0.2767 -0.2201 0.047 Uiso calc 1
H H1B 0.6313 0.1287 -0.2749 0.047 Uiso calc 1
H H1C 0.6910 0.2175 -0.1205 0.047 Uiso calc 1
C C2 0.4340(3) 0.1784(2) -0.2327(2) 0.0208(5) Uani d 1
C C3 0.3525(3) 0.1549(2) -0.1608(2) 0.0167(4) Uani d 1
C C4 0.1777(3) 0.1416(2) -0.2286(2) 0.0190(4) Uani d 1
C C5 0.0296(3) 0.1179(2) -0.1979(2) 0.0279(5) Uani d 1
H H5A -0.0785 0.0794 -0.2794 0.042 Uiso calc 1
H H5B 0.0260 0.1980 -0.1351 0.042 Uiso calc 1
H H5C 0.0434 0.0607 -0.1587 0.042 Uiso calc 1
C C6 0.4344(3) 0.1463(2) -0.0344(2) 0.0188(4) Uani d 1
H H6A 0.5618 0.1776 0.0017 0.023 Uiso calc 1
H H6B 0.4039 0.0565 -0.0549 0.023 Uiso calc 1
C C7 0.2913(3) 0.0554(2) 0.1437(2) 0.0265(5) Uani d 1
H H7A 0.2436 0.0594 0.2065 0.040 Uiso calc 1
H H7B 0.4020 0.0367 0.1703 0.040 Uiso calc 1
H H7C 0.2101 -0.0113 0.0548 0.040 Uiso calc 1
C C8 0.3187(3) 0.1786(2) 0.1426(2) 0.0181(4) Uani d 1
C C9 0.3792(3) 0.2204(2) 0.0700(2) 0.0167(4) Uani d 1
C C10 0.3814(3) 0.3458(2) 0.1134(2) 0.0194(4) Uani d 1
C C11 0.4314(3) 0.4388(2) 0.0725(2) 0.0280(5) Uani d 1
H H11A 0.4545 0.5243 0.1415 0.042 Uiso calc 1
H H11B 0.3371 0.4233 -0.0105 0.042 Uiso calc 1
H H11C 0.5359 0.4305 0.0594 0.042 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'
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'
Mo Mo -1.6832 0.6857 '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
O10 Mo1 O9 . . 104.79(7)
O10 Mo1 O11 . . 101.71(7)
O9 Mo1 O11 . . 97.75(6)
O10 Mo1 O7 . . 100.07(7)
O9 Mo1 O7 . . 96.20(6)
O11 Mo1 O7 . . 150.11(6)
O10 Mo1 O1 . . 99.34(7)
O9 Mo1 O1 . . 155.85(6)
O11 Mo1 O1 . . 78.04(6)
O7 Mo1 O1 . . 78.43(6)
O10 Mo1 O1 . 2_566 174.00(6)
O9 Mo1 O1 . 2_566 81.15(6)
O11 Mo1 O1 . 2_566 78.01(5)
O7 Mo1 O1 . 2_566 78.19(5)
O1 Mo1 O1 . 2_566 74.70(6)
O10 Mo1 Mo2 . . 89.83(5)
O9 Mo1 Mo2 . . 134.21(5)
O11 Mo1 Mo2 . . 36.46(4)
O7 Mo1 Mo2 . . 124.12(4)
O1 Mo1 Mo2 . . 45.69(4)
O1 Mo1 Mo2 2_566 . 86.48(3)
O10 Mo1 Mo3 . . 89.84(5)
O9 Mo1 Mo3 . . 132.50(5)
O11 Mo1 Mo3 . . 123.58(4)
O7 Mo1 Mo3 . . 36.33(4)
O1 Mo1 Mo3 . . 45.54(4)
O1 Mo1 Mo3 2_566 . 85.40(4)
Mo2 Mo1 Mo3 . . 89.640(10)
O13 Mo2 O12 . . 105.61(8)
O13 Mo2 O2 . . 101.67(7)
O12 Mo2 O2 . . 99.58(7)
O13 Mo2 O11 . . 99.61(7)
O12 Mo2 O11 . . 99.06(7)
O2 Mo2 O11 . . 146.63(6)
O13 Mo2 O1 . . 95.07(7)
O12 Mo2 O1 . . 159.06(7)
O2 Mo2 O1 . . 78.95(5)
O11 Mo2 O1 . . 73.82(5)
O13 Mo2 O7 . 2_566 165.12(6)
O12 Mo2 O7 . 2_566 87.62(6)
O2 Mo2 O7 . 2_566 82.35(6)
O11 Mo2 O7 . 2_566 71.04(5)
O1 Mo2 O7 . 2_566 71.46(5)
O13 Mo2 Mo1 . . 86.49(5)
O12 Mo2 Mo1 . . 134.42(6)
O2 Mo2 Mo1 . . 121.20(4)
O11 Mo2 Mo1 . . 35.40(4)
O1 Mo2 Mo1 . . 42.24(4)
O7 Mo2 Mo1 2_566 . 79.26(3)
O6 Mo3 O8 . . 104.89(8)
O6 Mo3 O4 . . 102.17(7)
O8 Mo3 O4 . . 101.97(7)
O6 Mo3 O7 . . 97.97(7)
O8 Mo3 O7 . . 96.88(7)
O4 Mo3 O7 . . 147.68(6)
O6 Mo3 O1 . . 161.95(7)
O8 Mo3 O1 . . 92.20(6)
O4 Mo3 O1 . . 79.39(6)
O7 Mo3 O1 . . 73.84(5)
O6 Mo3 O11 . 2_566 90.45(7)
O8 Mo3 O11 . 2_566 162.37(6)
O4 Mo3 O11 . 2_566 82.78(6)
O7 Mo3 O11 . 2_566 71.98(5)
O1 Mo3 O11 . 2_566 71.81(5)
O6 Mo3 Mo1 . . 133.10(6)
O8 Mo3 Mo1 . . 84.13(5)
O4 Mo3 Mo1 . . 121.16(4)
O7 Mo3 Mo1 . . 35.26(4)
O1 Mo3 Mo1 . . 41.77(3)
O11 Mo3 Mo1 2_566 . 78.97(4)
O3 Mo4 O5 . . 105.36(8)
O3 Mo4 O4 . . 105.00(7)
O5 Mo4 O4 . . 96.53(7)
O3 Mo4 O2 . . 104.14(7)
O5 Mo4 O2 . . 97.61(7)
O4 Mo4 O2 . . 142.75(6)
O3 Mo4 O9 . 2_566 94.00(6)
O5 Mo4 O9 . 2_566 160.64(7)
O4 Mo4 O9 . 2_566 78.01(6)
O2 Mo4 O9 . 2_566 77.29(6)
Mo1 O1 Mo2 . . 92.07(5)
Mo1 O1 Mo3 . . 92.69(5)
Mo2 O1 Mo3 . . 160.42(7)
Mo1 O1 Mo1 . 2_566 105.30(6)
Mo2 O1 Mo1 . 2_566 99.34(5)
Mo3 O1 Mo1 . 2_566 97.70(5)
Mo2 O2 Mo4 . . 116.88(7)
Mo3 O4 Mo4 . . 117.46(7)
Mo1 O7 Mo3 . . 108.41(7)
Mo1 O7 Mo2 . 2_566 108.04(6)
Mo3 O7 Mo2 . 2_566 103.79(6)
Mo1 O9 Mo4 . 2_566 120.16(7)
Mo1 O11 Mo2 . . 108.13(7)
Mo1 O11 Mo3 . 2_566 109.11(6)
Mo2 O11 Mo3 . 2_566 106.18(6)
C2 N1 N2 . . 109.03(18)
C2 N1 H1 . . 128.8(17)
N2 N1 H1 . . 121.5(17)
C4 N2 N1 . . 109.52(18)
C4 N2 H2 . . 129.5(17)
N1 N2 H2 . . 119.3(17)
N4 N3 C8 . . 109.53(18)
N4 N3 H3 . . 120.5(16)
C8 N3 H3 . . 129.9(16)
N3 N4 C10 . . 109.06(18)
N3 N4 H4 . . 118.4(16)
C10 N4 H4 . . 132.4(16)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N1 C2 C3 . . 107.6(2)
N1 C2 C1 . . 120.7(2)
C3 C2 C1 . . 131.8(2)
C2 C3 C4 . . 106.25(19)
C2 C3 C6 . . 127.50(19)
C4 C3 C6 . . 126.25(19)
N2 C4 C3 . . 107.61(19)
N2 C4 C5 . . 121.7(2)
C3 C4 C5 . . 130.7(2)
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C3 C6 C9 . . 113.56(17)
C3 C6 H6A . . 108.9
C9 C6 H6A . . 108.9
C3 C6 H6B . . 108.9
C9 C6 H6B . . 108.9
H6A C6 H6B . . 107.7
C8 C7 H7A . . 109.5
C8 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C8 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
N3 C8 C9 . . 107.23(19)
N3 C8 C7 . . 120.65(19)
C9 C8 C7 . . 132.1(2)
C10 C9 C8 . . 106.44(19)
C10 C9 C6 . . 126.00(19)
C8 C9 C6 . . 127.6(2)
N4 C10 C9 . . 107.7(2)
N4 C10 C11 . . 121.0(2)
C9 C10 C11 . . 131.3(2)
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O10 . 1.6883(14)
Mo1 O9 . 1.7506(15)
Mo1 O11 . 1.9431(14)
Mo1 O7 . 1.9561(14)
Mo1 O1 . 2.1441(14)
Mo1 O1 2_566 2.3577(14)
Mo1 Mo2 . 3.1874(4)
Mo1 Mo3 . 3.2153(4)
Mo2 O13 . 1.6939(15)
Mo2 O12 . 1.7005(16)
Mo2 O2 . 1.9304(15)
Mo2 O11 . 1.9933(15)
Mo2 O1 . 2.2824(14)
Mo2 O7 2_566 2.4033(14)
Mo3 O6 . 1.6984(15)
Mo3 O8 . 1.7063(15)
Mo3 O4 . 1.8928(15)
Mo3 O7 . 2.0078(15)
Mo3 O1 . 2.2975(14)
Mo3 O11 2_566 2.3502(14)
Mo4 O3 . 1.6999(15)
Mo4 O5 . 1.7077(15)
Mo4 O4 . 1.9147(15)
Mo4 O2 . 1.9416(15)
Mo4 O9 2_566 2.2304(15)
O1 Mo1 2_566 2.3577(14)
O7 Mo2 2_566 2.4033(14)
O9 Mo4 2_566 2.2304(15)
O11 Mo3 2_566 2.3502(14)
N1 C2 . 1.342(3)
N1 N2 . 1.347(3)
N1 H1 . 0.935(10)
N2 C4 . 1.332(3)
N2 H2 . 0.935(10)
N3 N4 . 1.339(3)
N3 C8 . 1.342(3)
N3 H3 . 0.937(10)
N4 C10 . 1.341(3)
N4 H4 . 0.937(10)
C1 C2 . 1.485(3)
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
C2 C3 . 1.391(3)
C3 C4 . 1.397(3)
C3 C6 . 1.508(3)
C4 C5 . 1.484(3)
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C9 . 1.509(3)
C6 H6A . 0.9900
C6 H6B . 0.9900
C7 C8 . 1.485(3)
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 C9 . 1.393(3)
C9 C10 . 1.386(3)
C10 C11 . 1.477(3)
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 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
N1 H1 O10 2_565 0.94 2.34 2.941(2) 122
N2 H2 O5 2_565 0.94 2.05 2.852(2) 143
N2 H2 O8 2_565 0.94 2.31 2.977(2) 127
N3 H3 O7 2_566 0.94 1.97 2.759(2) 141
N4 H4 O2 . 0.94 1.81 2.730(2) 166
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_4
_geom_torsion
O6 Mo3 O4 Mo4 . . -175.31(8)
O8 Mo3 O4 Mo4 . . -66.98(9)
O7 Mo3 O4 Mo4 . . 57.37(15)
O1 Mo3 O4 Mo4 . . 23.03(8)
O11 Mo3 O4 Mo4 2_566 . 95.79(8)
Mo1 Mo3 O4 Mo4 . . 23.37(10)
O10 Mo1 O9 Mo4 . 2_566 178.98(8)
O11 Mo1 O9 Mo4 . 2_566 74.63(8)
O7 Mo1 O9 Mo4 . 2_566 -78.87(8)
O1 Mo1 O9 Mo4 . 2_566 -3.4(2)
O1 Mo1 O9 Mo4 2_566 2_566 -1.88(7)
Mo2 Mo1 O9 Mo4 . 2_566 74.35(9)
Mo3 Mo1 O9 Mo4 . 2_566 -77.24(9)
C2 N1 N2 C4 . . -0.2(3)
C8 N3 N4 C10 . . 0.6(2)
N2 N1 C2 C3 . . 0.6(3)
N2 N1 C2 C1 . . -179.2(2)
N1 C2 C3 C4 . . -0.7(2)
C1 C2 C3 C4 . . 179.0(2)
N1 C2 C3 C6 . . 179.8(2)
C1 C2 C3 C6 . . -0.4(4)
N1 N2 C4 C3 . . -0.2(2)
N1 N2 C4 C5 . . 179.2(2)
C2 C3 C4 N2 . . 0.6(2)
C6 C3 C4 N2 . . -179.9(2)
C2 C3 C4 C5 . . -178.8(2)
C6 C3 C4 C5 . . 0.7(4)
C2 C3 C6 C9 . . 133.1(2)
C4 C3 C6 C9 . . -46.3(3)
N4 N3 C8 C9 . . -0.5(2)
N4 N3 C8 C7 . . 178.4(2)
N3 C8 C9 C10 . . 0.3(2)
C7 C8 C9 C10 . . -178.5(2)
N3 C8 C9 C6 . . 179.6(2)
C7 C8 C9 C6 . . 0.7(4)
C3 C6 C9 C10 . . -50.6(3)
C3 C6 C9 C8 . . 130.3(2)
N3 N4 C10 C9 . . -0.4(2)
N3 N4 C10 C11 . . 179.19(19)
C8 C9 C10 N4 . . 0.0(2)
C6 C9 C10 N4 . . -179.2(2)
C8 C9 C10 C11 . . -179.5(2)
C6 C9 C10 C11 . . 1.3(4)

_cod_database_fobs_code 2241452
