
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 10/03/2017'



# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Alla Arakcheeva'
_publ_contact_author_address
; EPFL SB IPHYS LPMC
PH L1 490 (Bâtiment PH)
 Station 3
 CH-1015 Lausanne Switzerland
;
_publ_contact_author_email               alla.arakcheeva@epfl.ch
_publ_contact_author_fax                 ?
_publ_contact_author_phone               +41216933371

_publ_contact_letter
; Pristine crystal of EDPbI4 is using for the crystal
structure determination. 
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'I4 Pb, C2 H10 N2, 0.042(O)'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C2 H10 I4 N2 O0.042 Pb1'
_chemical_formula_weight                 777.6
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'R -3'
_symmetry_space_group_name_Hall          '-R 3'
_symmetry_Int_Tables_number              148

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,-z
 5   y,-x+y,-z
 6   x-y,x,-z
 7   x+2/3,y+1/3,z+1/3
 8   -y+2/3,x-y+1/3,z+1/3
 9   -x+y+2/3,-x+1/3,z+1/3
 10  -x+2/3,-y+1/3,-z+1/3
 11  y+2/3,-x+y+1/3,-z+1/3
 12  x-y+2/3,x+1/3,-z+1/3
 13  x+1/3,y+2/3,z+2/3
 14  -y+1/3,x-y+2/3,z+2/3
 15  -x+y+1/3,-x+2/3,z+2/3
 16  -x+1/3,-y+2/3,-z+2/3
 17  y+1/3,-x+y+2/3,-z+2/3
 18  x-y+1/3,x+2/3,-z+2/3

_cell_length_a                           14.59060(10)
_cell_length_b                           14.59060(10)
_cell_length_c                           32.7775(5)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             6043.00(14)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.505(4)
1 0 0
0 1 0
0 0 1
2 0.495(4)
1 -1 0
0 -1 0
0 0 -1

_cell_formula_units_Z                    18

_cell_measurement_reflns_used            21957
_cell_measurement_theta_min              0.88
_cell_measurement_theta_max              28.83
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.8461
_exptl_crystal_F_000                     5946.1

_exptl_absorpt_coefficient_mu            21.677
_exptl_crystal_description               plate
_exptl_crystal_size_max                  0.03
_exptl_crystal_size_mid                  0.02
_exptl_crystal_size_min                  0.003
_exptl_crystal_colour                    'yellow'
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_correction_T_min          0.641
_exptl_absorpt_correction_T_max          0.957
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           synchrotron
_diffrn_radiation_type                   synchrotron
_diffrn_radiation_source                 synchrotron
_diffrn_radiation_wavelength             0.7129
_diffrn_radiation_monochromator          synchrotron
_diffrn_measurement_device               'abstract diffractometer'
_diffrn_measurement_device_type          'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                         'PILATUSatSNBL'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    21957
_diffrn_reflns_theta_min                 1.73
_diffrn_reflns_theta_max                 28.83
_diffrn_reflns_theta_full                28.36
_diffrn_measured_fraction_theta_max      0.88
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0417
_diffrn_reflns_av_unetI/netI             0.0294
_diffrn_reflns_limit_h_min               -19
_diffrn_reflns_limit_h_max               19
_diffrn_reflns_limit_k_min               -19
_diffrn_reflns_limit_k_max               19
_diffrn_reflns_limit_l_min               -38
_diffrn_reflns_limit_l_max               38
_diffrn_reflns_reduction_process         ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     3078
_reflns_number_gt                        2372
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0315
_refine_ls_wR_factor_gt                  0.0364
_refine_ls_R_factor_all                  0.0399
_refine_ls_wR_factor_ref                 0.0378
_refine_ls_goodness_of_fit_ref           1.49
_refine_ls_goodness_of_fit_gt            1.66
_refine_ls_number_reflns                 3078
_refine_ls_number_parameters             215
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0470
_refine_ls_shift/su_mean                 0.0068
_refine_diff_density_max                 0.90
_refine_diff_density_min                 -0.78
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               610(80)

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C    0.0034  0.0017
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 I   -0.4322  1.8508
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 N    0.0067  0.0034
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0115  0.0063
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Pb  -3.4785 10.2492
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
V. Dyadkin, P. Pattison, V. Dmitriev and D. Chernyshov, 
J. Synchrotron Rad , 2016, 23, 825-829.

;
_computing_cell_refinement               
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;
_computing_data_reduction                ?
_computing_structure_solution            
; 
Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790

;
_computing_structure_refinement          
;
 Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352

;
_computing_molecular_graphics
;
Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.
;
_computing_publication_material          ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Pb1 Pb 0 0 0.5 Uani 0.0573(11) 3 1 d . . .
  Pb2 Pb 0 0 0 Uani 0.0457(7) 3 1 d . . .
  Pb3 Pb 0 0 0.37520(4) Uani 0.0539(7) 6 1 d . . .
  Pb4 Pb 0 0 0.12521(4) Uani 0.0522(7) 6 1 d . . .
  I1 I 0.31267(15) 0.48181(13) 0.84578(5) Uani 0.0646(11) 18 1 d . . .
  I2 I 0.16482(18) 0.18431(14) 0.32086(6) Uani 0.0687(12) 18 1 d . . .
  I3 I 0.18668(13) 0.02324(15) 0.44098(5) Uani 0.0678(11) 18 1 d . . .
  I4 I 0.16387(14) -0.02183(17) 0.05836(5) Uani 0.0720(13) 18 1 d . . .
  N1 N 0.6053(8) 0.5870(9) 0.6339(3) Uani 0.078(6) 18 1 d . . .
  N2 N 0.7202(9) 0.6467(11) 0.5285(3) Uani 0.095(8) 18 1 d . . .
  C2 C 0.7078(9) 0.6671(8) 0.5727(3) Uani 0.092(6) 18 1 d . . .
  C1 C 0.6280(7) 0.5717(9) 0.5927(3) Uani 0.072(5) 18 1 d . . .
  H1n1 H 0.669361 0.617861 0.649612 Uiso 0.0934 18 1 d . . .
  H2n1 H 0.576451 0.633433 0.634047 Uiso 0.0934 18 1 d . . .
  H3n1 H 0.555019 0.520045 0.645468 Uiso 0.0934 18 1 d . . .
  H1n2 H 0.653681 0.620827 0.514729 Uiso 0.1142 18 1 d . . .
  H2n2 H 0.742248 0.594891 0.526759 Uiso 0.1142 18 1 d . . .
  H3n2 H 0.772381 0.711314 0.515946 Uiso 0.1142 18 1 d . . .
  H1c2 H 0.774284 0.692894 0.586534 Uiso 0.1099 18 1 d . . .
  H2c2 H 0.688443 0.720859 0.574538 Uiso 0.1099 18 1 d . . .
  H1c1 H 0.563977 0.540879 0.576953 Uiso 0.087 18 1 d . . .
  H2c1 H 0.649212 0.519154 0.592187 Uiso 0.087 18 1 d . . .
  O1 O 0.666666 0.333333 0.5717(10) Uiso 0.003(8) 6 0.1267(18) d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 Pb1 Pb 0 0 0 0 0 0 0 0 0 0
 Pb2 Pb 0 0 0 0 0 0 0 0 0 0
 Pb3 Pb 0.00000(13) -0.00079(18) -0.00017(3) -0.0008(2) -0.000082(16)
 0 0.00000(13) -0.00017(3) 0 0.000081(12)
 Pb4 Pb 0.00008(12) 0.00062(16) -0.00008(3) 0.0005(2) -0.000039(16)
 0 -0.00008(12) -0.00008(3) 0 0.000079(13)
 I1 I -0.0003(4) -0.0004(3) -0.00023(7) -0.0005(2) -0.00022(5) 0.00012(3)
 -0.0005(3) -0.00005(6) 0.00010(2) 0.000002(16)
 I2 I 0.0001(3) -0.0002(3) 0.00005(7) -0.0001(2) -0.00006(5) -0.00014(3)
 -0.0008(3) -0.00044(6) -0.00004(3) -0.00005(2)
 I3 I 0.0004(2) -0.0002(2) 0.00015(5) 0.0002(3) -0.00008(5) -0.00003(2)
 0.0027(4) -0.00025(7) -0.00004(3) -0.000154(14)
 I4 I -0.0006(3) -0.0007(3) 0.00031(7) -0.0017(4) 0.00008(6) 0.00005(2)
 -0.0034(5) -0.00014(9) -0.00001(3) -0.000136(15)

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 Pb1 Pb 0.0011(2) 0.00053(11) -0.00016(3) 0.00053(11) -0.00007(5) 0.000042(11)
 0.00053(11) 0.00008(5) 0.000021(5) 0 0.0011(2) 0.00016(3) 0.000042(11)
 0 0.000006(6)
 Pb2 Pb -0.00061(11) -0.00030(5) -0.000030(19) -0.00030(5) -0.00001(3)
 -0.000007(8) -0.00030(5) 0.00002(4) -0.000004(4) 0 -0.00061(11) 0.000030(19)
 -0.000007(8) 0 -0.000022(4)
 Pb3 Pb 0.00053(13) 0.00027(7) -0.000059(17) 0.00027(7) -0.00004(4)
 0.000007(7) 0.00027(7) 0.00002(4) 0.000003(3) 0 0.00053(13) 0.000059(17)
 0.000007(7) 0 -0.000011(3)
 Pb4 Pb -0.00034(10) -0.00017(5) -0.000109(16) -0.00017(5) -0.00006(4)
 0.000028(7) -0.00017(5) 0.00005(4) 0.000014(3) 0 -0.00034(10) 0.000109(16)
 0.000028(7) 0 0.000004(4)
 I1 I 0.0015(3) 0.00099(19) -0.00010(5) 0.00049(15) 0.00007(4) 0.000098(15)
 0.00027(15) 0.00016(4) 0.000012(11) -0.000017(7) 0.0003(2) 0.00017(4)
 -0.000055(12) -0.000018(6) -0.000014(5)
 I2 I 0.0009(3) 0.00033(18) -0.00021(5) 0.00005(15) 0.00000(4) 0.000067(17)
 0.00016(16) 0.00012(4) 0.000124(14) 0.000001(9) 0.0000(2) 0.00007(5)
 0.000133(16) 0.000024(9) 0.000032(7)
 I3 I 0.00000(19) 0.00001(14) -0.00026(4) -0.00004(14) -0.00010(4)
 0.000005(12) -0.00015(18) 0.00000(4) -0.000049(11) 0.000015(6) 0.0001(3)
 -0.00015(5) -0.000112(14) 0.000031(6) 0.000003(5)
 I4 I -0.0004(2) -0.0004(2) -0.00001(5) -0.0002(2) 0.00015(5) 0.000060(14)
 0.0002(3) 0.00027(6) 0.000106(14) -0.000009(7) 0.0006(5) 0.00046(7)
 0.000190(19) -0.000018(8) -0.000010(5)

#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Pb1 I3 . . 3.2176(19) ?
  Pb1 I3 . 2_555 3.218(3) ?
  Pb1 I3 . 3_555 3.2176(16) ?
  Pb1 I3 . 4_556 3.2176(19) ?
  Pb1 I3 . 5_556 3.218(3) ?
  Pb1 I3 . 6_556 3.2176(16) ?
  Pb2 I4 . . 3.200(2) ?
  Pb2 I4 . 2_555 3.200(3) ?
  Pb2 I4 . 3_555 3.1998(19) ?
  Pb2 I4 . 4_555 3.200(2) ?
  Pb2 I4 . 5_555 3.200(3) ?
  Pb2 I4 . 6_555 3.1998(19) ?
  Pb3 I2 . . 3.1177(19) ?
  Pb3 I2 . 2_555 3.118(2) ?
  Pb3 I2 . 3_555 3.118(3) ?
  Pb3 I3 . . 3.355(2) ?
  Pb3 I3 . 2_555 3.355(3) ?
  Pb3 I3 . 3_555 3.3554(18) ?
  Pb4 I1 . 7_444 3.110(2) ?
  Pb4 I1 . 8_554 3.1102(18) ?
  Pb4 I1 . 9_454 3.110(3) ?
  Pb4 I4 . . 3.374(2) ?
  Pb4 I4 . 2_555 3.374(3) ?
  Pb4 I4 . 3_555 3.374(2) ?
  N1 C1 . . 1.432(15) ?
  N1 H1n1 . . 0.96 ?
  N1 H2n1 . . 0.96 ?
  N1 H3n1 . . 0.96 ?
  N2 C2 . . 1.508(16) ?
  N2 H1n2 . . 0.96 ?
  N2 H2n2 . . 0.96 ?
  N2 H3n2 . . 0.96 ?
  C2 C1 . . 1.449(13) ?
  C2 H1c2 . . 0.96 ?
  C2 H2c2 . . 0.96 ?
  C1 H1c1 . . 0.96 ?
  C1 H2c1 . . 0.96 ?

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_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  I3 Pb1 I3 . . 2_555 87.58(6) ?
  I3 Pb1 I3 . . 3_555 87.58(5) ?
  I3 Pb1 I3 . . 4_556 180.0(5) ?
  I3 Pb1 I3 . . 5_556 92.42(6) ?
  I3 Pb1 I3 . . 6_556 92.42(5) ?
  I3 Pb1 I3 2_555 . 3_555 87.58(5) ?
  I3 Pb1 I3 2_555 . 4_556 92.42(6) ?
  I3 Pb1 I3 2_555 . 5_556 180.0(5) ?
  I3 Pb1 I3 2_555 . 6_556 92.42(5) ?
  I3 Pb1 I3 3_555 . 4_556 92.42(5) ?
  I3 Pb1 I3 3_555 . 5_556 92.42(5) ?
  I3 Pb1 I3 3_555 . 6_556 180.0(5) ?
  I3 Pb1 I3 4_556 . 5_556 87.58(6) ?
  I3 Pb1 I3 4_556 . 6_556 87.58(5) ?
  I3 Pb1 I3 5_556 . 6_556 87.58(5) ?
  I4 Pb2 I4 . . 2_555 87.94(6) ?
  I4 Pb2 I4 . . 3_555 87.94(6) ?
  I4 Pb2 I4 . . 4_555 180.0(5) ?
  I4 Pb2 I4 . . 5_555 92.06(6) ?
  I4 Pb2 I4 . . 6_555 92.06(6) ?
  I4 Pb2 I4 2_555 . 3_555 87.94(5) ?
  I4 Pb2 I4 2_555 . 4_555 92.06(6) ?
  I4 Pb2 I4 2_555 . 5_555 180.0(5) ?
  I4 Pb2 I4 2_555 . 6_555 92.06(5) ?
  I4 Pb2 I4 3_555 . 4_555 92.06(6) ?
  I4 Pb2 I4 3_555 . 5_555 92.06(5) ?
  I4 Pb2 I4 3_555 . 6_555 180.0(5) ?
  I4 Pb2 I4 4_555 . 5_555 87.94(6) ?
  I4 Pb2 I4 4_555 . 6_555 87.94(6) ?
  I4 Pb2 I4 5_555 . 6_555 87.94(5) ?
  I2 Pb3 I2 . . 2_555 90.60(7) ?
  I2 Pb3 I2 . . 3_555 90.60(6) ?
  I2 Pb3 I3 . . . 92.45(5) ?
  I2 Pb3 I3 . . 2_555 93.58(5) ?
  I2 Pb3 I3 . . 3_555 174.79(6) ?
  I2 Pb3 I2 2_555 . 3_555 90.60(9) ?
  I2 Pb3 I3 2_555 . . 174.79(7) ?
  I2 Pb3 I3 2_555 . 2_555 92.45(7) ?
  I2 Pb3 I3 2_555 . 3_555 93.58(6) ?
  I2 Pb3 I3 3_555 . . 93.58(7) ?
  I2 Pb3 I3 3_555 . 2_555 174.79(7) ?
  I2 Pb3 I3 3_555 . 3_555 92.45(5) ?
  I3 Pb3 I3 . . 2_555 83.15(6) ?
  I3 Pb3 I3 . . 3_555 83.15(6) ?
  I3 Pb3 I3 2_555 . 3_555 83.15(6) ?
  I1 Pb4 I1 7_444 . 8_554 90.92(6) ?
  I1 Pb4 I1 7_444 . 9_454 90.92(6) ?
  I1 Pb4 I4 7_444 . . 93.04(6) ?
  I1 Pb4 I4 7_444 . 2_555 174.10(7) ?
  I1 Pb4 I4 7_444 . 3_555 93.39(5) ?
  I1 Pb4 I1 8_554 . 9_454 90.92(6) ?
  I1 Pb4 I4 8_554 . . 93.39(5) ?
  I1 Pb4 I4 8_554 . 2_555 93.04(6) ?
  I1 Pb4 I4 8_554 . 3_555 174.10(6) ?
  I1 Pb4 I4 9_454 . . 174.10(7) ?
  I1 Pb4 I4 9_454 . 2_555 93.39(6) ?
  I1 Pb4 I4 9_454 . 3_555 93.04(6) ?
  I4 Pb4 I4 . . 2_555 82.36(7) ?
  I4 Pb4 I4 . . 3_555 82.36(6) ?
  I4 Pb4 I4 2_555 . 3_555 82.36(5) ?
  C1 N1 H1n1 . . . 109.47 ?
  C1 N1 H2n1 . . . 109.47 ?
  C1 N1 H3n1 . . . 109.47 ?
  H1n1 N1 H2n1 . . . 109.47 ?
  H1n1 N1 H3n1 . . . 109.47 ?
  H2n1 N1 H3n1 . . . 109.47 ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _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 H1n1 I2 . . 4_666   0.96   2.85   3.659(9)   142.28 ?
  N1 H3n1 I2 . . 8_555   0.96   2.66   3.521(12)   149.77 ?
  N2 H1n2 I1 . . 12_556   0.96   2.64   3.510(15)   151.38 ?
  N2 H2n2 I1 . . 14_654   0.96   2.65   3.586(18)   163.70 ?
  N2 H3n2 I3 . . 3_665   0.96   2.78   3.592(11)   142.62 ?

#=======================================================================

