#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007087.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_2007087
loop_
_publ_author_name
'Blake, A. J.'
'Li, W.-S.'
'Lippolis, V.'
'Schr\"oder, M.'
_publ_section_title
;
 Bis(acetonitrile-<i>N</i>)(1,4,8,12-tetraazacyclopentadecane)nickel(II)
 Bis(triiodide) and (1,4,8,12-Tetraazacyclopentadecane)palladium(II)
 Bis(triiodide)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              299
_journal_page_last               302
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C2 H3 N)2 (C11 H26 N4)] (I3)2'
_chemical_formula_moiety         'C15 H32 N6 Ni 2+, 2I3 -'
_chemical_formula_sum            'C15 H32 I6 N6 Ni'
_chemical_formula_weight         1116.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.05(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.885(6)
_cell_length_b                   18.689(4)
_cell_length_c                   9.452(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      13.5
_cell_volume                     2975.3(16)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Stoe Stadi-4 four-circle diffractometer with Oxford Cryosystems open-flow
cryostat (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w/\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2631
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        'variation +- 2'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.37 (0.92\%A from I3)'
_refine_diff_density_min         '-1.21 (0.94\%A from I1)'
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.12(12)
_refine_ls_extinction_coef       0.000310(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.042P)^2^+43.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                2413
_reflns_number_total             2631
_reflns_threshold_expression     I>2sigma(I)
_[local]_cod_data_source_file    ha1203.cif
_[local]_cod_data_source_block   1
_[local]_cod_cif_authors_sg_H-M  'C c'
_cod_original_cell_volume        2975.2(13)
_cod_database_code               2007087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_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_type_symbol
Ni 0.09570(10) 0.24837(7) 0.62888(17) 0.03100(14) Uani d . 1 Ni
N1 0.1780(4) 0.3089(4) 0.7733(6) 0.1084(19) Uani d DU 1 N
H1 0.1597 0.3536 0.7510 0.130 Uiso calc R 1 H
C2 0.2562(4) 0.3136(4) 0.7045(7) 0.0872(19) Uani d DU 1 C
H2A 0.2903 0.2747 0.7394 0.105 Uiso calc R 1 H
H2B 0.2822 0.3582 0.7322 0.105 Uiso calc R 1 H
C3 0.2465(4) 0.3098(4) 0.5439(7) 0.082(2) Uani d DU 1 C
H3A 0.2278 0.3556 0.5067 0.099 Uiso calc R 1 H
H3B 0.2977 0.3003 0.5072 0.099 Uiso calc R 1 H
N4 0.1895(3) 0.2529(2) 0.4949(5) 0.0415(13) Uani d DU 1 N
H4 0.2163 0.2110 0.5095 0.050 Uiso calc R 1 H
C5 0.1618(4) 0.2525(4) 0.3436(5) 0.0599(17) Uani d DU 1 C
H5A 0.2077 0.2552 0.2878 0.072 Uiso calc R 1 H
H5B 0.1303 0.2952 0.3237 0.072 Uiso calc R 1 H
C6 0.1132(3) 0.1884(3) 0.2951(7) 0.0577(17) Uani d DU 1 C
H6A 0.1138 0.1837 0.1930 0.069 Uiso calc R 1 H
H6B 0.1367 0.1455 0.3381 0.069 Uiso calc R 1 H
C7 0.0301(4) 0.1950(5) 0.3341(6) 0.0682(19) Uani d DU 1 C
H7A 0.0094 0.2412 0.3027 0.082 Uiso calc R 1 H
H7B -0.0018 0.1584 0.2847 0.082 Uiso calc R 1 H
N8 0.0224(2) 0.1881(3) 0.4846(4) 0.0300(10) Uani d DU 1 N
H8 0.0300 0.1412 0.5072 0.036 Uiso calc R 1 H
C9 -0.0657(3) 0.2027(4) 0.4843(6) 0.0444(15) Uani d DU 1 C
H9A -0.0752 0.2536 0.4722 0.053 Uiso calc R 1 H
H9B -0.0932 0.1781 0.4050 0.053 Uiso calc R 1 H
C10 -0.0982(3) 0.1783(3) 0.6201(6) 0.0448(15) Uani d DU 1 C
H10A -0.1444 0.2074 0.6356 0.054 Uiso calc R 1 H
H10B -0.1166 0.1295 0.6063 0.054 Uiso calc R 1 H
C11 -0.0446(3) 0.1802(3) 0.7532(6) 0.0452(15) Uani d DU 1 C
H11A -0.0770 0.1758 0.8336 0.054 Uiso calc R 1 H
H11B -0.0100 0.1387 0.7540 0.054 Uiso calc R 1 H
N12 0.0043(3) 0.2438(3) 0.7726(5) 0.0455(14) Uani d DU 1 N
H12 -0.0285 0.2812 0.7484 0.055 Uiso calc R 1 H
C13 0.0244(5) 0.2517(3) 0.9245(7) 0.0734(19) Uani d DU 1 C
H13A 0.0534 0.2101 0.9611 0.088 Uiso calc R 1 H
H13B -0.0234 0.2566 0.9747 0.088 Uiso calc R 1 H
C14 0.0750(4) 0.3177(4) 0.9445(11) 0.093(2) Uani d DU 1 C
H14A 0.0534 0.3543 0.8801 0.112 Uiso calc R 1 H
H14B 0.0707 0.3351 1.0403 0.112 Uiso calc R 1 H
C15 0.1604(4) 0.3085(5) 0.9212(7) 0.0947(19) Uani d DU 1 C
H15A 0.1902 0.3467 0.9700 0.114 Uiso calc R 1 H
H15B 0.1785 0.2636 0.9634 0.114 Uiso calc R 1 H
N1S 0.1419(3) 0.1496(3) 0.7094(5) 0.0356(12) Uani d U 1 N
C1S 0.1621(3) 0.0928(3) 0.7398(6) 0.0293(13) Uani d U 1 C
C2S 0.1859(4) 0.0214(3) 0.7809(7) 0.0471(18) Uani d U 1 C
H2SA 0.2419 0.0207 0.8067 0.071 Uiso calc R 1 H
H2SB 0.1741 -0.0107 0.7030 0.071 Uiso calc R 1 H
H2SC 0.1576 0.0066 0.8606 0.071 Uiso calc R 1 H
N2S 0.0498(4) 0.3443(3) 0.5535(7) 0.0507(17) Uani d U 1 N
C3S 0.0297(4) 0.3990(4) 0.5273(9) 0.052(2) Uani d U 1 C
C4S 0.0036(5) 0.4740(3) 0.4981(9) 0.051(2) Uani d U 1 C
H4SA 0.0483 0.5056 0.5121 0.077 Uiso calc R 1 H
H4SB -0.0360 0.4870 0.5616 0.077 Uiso calc R 1 H
H4SC -0.0184 0.4777 0.4019 0.077 Uiso calc R 1 H
I1 0.30623(3) 0.12478(2) 0.07031(3) 0.04709(13) Uani d . 1 I
I2 0.34647(5) 0.121012(14) 0.37497(9) 0.03410(7) Uani d . 1 I
I3 0.38586(3) 0.12373(2) 0.68078(4) 0.04873(14) Uani d . 1 I
I4 0.50415(3) 0.51700(3) 1.01902(4) 0.05100(13) Uani d . 1 I
I5 0.34445(6) 0.515539(16) 0.87772(9) 0.03839(8) Uani d . 1 I
I6 0.18449(4) 0.51420(3) 0.73907(6) 0.03666(18) Uani d P 0.6384(9) I
I6' 0.18844(9) 0.54429(8) 0.73172(16) 0.0553(4) Uani d P 0.3616(9) I
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.0287(2) 0.0287(2) 0.0355(3) 0.0038(2) 0.0013(2) -0.0002(2)
N1 0.096(3) 0.107(4) 0.117(3) 0.056(4) -0.023(2) -0.078(3)
C2 0.071(3) 0.055(4) 0.127(3) 0.037(3) -0.053(2) -0.030(4)
C3 0.045(4) 0.074(4) 0.123(3) -0.021(3) -0.028(3) 0.033(4)
N4 0.064(3) 0.0153(19) 0.048(2) -0.0001(19) 0.027(2) -0.0023(18)
C5 0.075(3) 0.069(4) 0.061(2) -0.007(3) 0.004(2) -0.001(3)
C6 0.085(3) 0.056(3) 0.031(3) 0.011(3) -0.001(2) 0.023(2)
C7 0.091(3) 0.071(5) 0.043(3) -0.010(3) 0.008(3) -0.026(3)
N8 0.0104(15) 0.032(2) 0.046(2) 0.0040(16) -0.0110(15) 0.0043(19)
C9 0.016(2) 0.052(4) 0.062(3) 0.009(2) -0.018(2) -0.002(3)
C10 0.031(2) 0.029(3) 0.077(3) 0.011(2) 0.014(2) -0.007(3)
C11 0.040(3) 0.044(3) 0.055(3) 0.008(2) 0.027(2) 0.002(3)
N12 0.032(2) 0.051(3) 0.053(2) 0.013(2) 0.005(2) 0.005(2)
C13 0.124(4) 0.040(3) 0.054(3) 0.036(3) -0.010(4) -0.006(3)
C14 0.120(3) 0.055(3) 0.103(5) 0.037(3) -0.011(3) -0.041(3)
C15 0.107(3) 0.109(4) 0.114(3) 0.002(3) -0.054(3) 0.002(4)
N1S 0.023(2) 0.0407(19) 0.043(2) 0.0182(17) 0.0037(18) 0.0162(18)
C1S 0.026(2) 0.027(2) 0.033(3) -0.006(2) -0.011(2) 0.012(2)
C2S 0.056(4) 0.041(2) 0.045(3) 0.022(3) 0.001(3) 0.016(3)
N2S 0.047(3) 0.033(2) 0.071(4) -0.013(2) 0.000(3) -0.015(3)
C3S 0.029(3) 0.048(3) 0.079(5) 0.011(3) 0.005(3) -0.016(3)
C4S 0.049(4) 0.036(2) 0.068(4) -0.010(3) -0.010(4) -0.012(3)
I1 0.0582(2) 0.0495(2) 0.0342(2) -0.0145(2) 0.00734(19) 0.00023(17)
I2 0.03653(14) 0.02766(12) 0.03829(13) -0.0014(3) 0.00401(11) -0.0014(3)
I3 0.0636(3) 0.0441(2) 0.0381(2) 0.0120(2) 0.0011(2) -0.00116(18)
I4 0.0426(2) 0.0498(2) 0.0600(3) -0.0006(2) -0.0007(2) 0.0083(2)
I5 0.03578(14) 0.04036(15) 0.03977(14) -0.0005(4) 0.00787(12) -0.0038(3)
I6 0.0357(3) 0.0194(3) 0.0538(4) -0.0003(2) -0.0049(3) -0.0034(3)
I6' 0.0475(7) 0.0495(7) 0.0671(8) 0.0021(6) -0.0092(6) 0.0075(6)
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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_3
_geom_angle
_geom_angle_publ_flag
N1 Ni N4 . 83.3(2) yes
N1 Ni N8 . 176.7(2) yes
N1 Ni N12 . 94.6(2) yes
N1 Ni N1S . 91.4(2) yes
N1 Ni N2S . 88.4(3) yes
N4 Ni N8 . 93.72(18) yes
N4 Ni N12 . 177.5(2) yes
N4 Ni N1S . 88.71(19) yes
N4 Ni N2S . 92.2(2) yes
N8 Ni N12 . 88.41(18) yes
N8 Ni N1S . 87.22(19) yes
N8 Ni N2S . 93.0(2) yes
N12 Ni N1S . 90.1(2) yes
N12 Ni N2S . 89.0(2) yes
N1S Ni N2S . 179.1(3) yes
C15 N1 C2 . 131.2(6) ?
C15 N1 Ni . 115.7(5) ?
C2 N1 Ni . 107.2(4) ?
C15 N1 H1 . 98.0 ?
C2 N1 H1 . 98.0 ?
Ni N1 H1 . 98.0 ?
N1 C2 C3 . 113.1(5) ?
N1 C2 H2A . 109.0 ?
C3 C2 H2A . 109.0 ?
N1 C2 H2B . 109.0 ?
C3 C2 H2B . 109.0 ?
H2A C2 H2B . 107.8 ?
N4 C3 C2 . 111.5(6) ?
N4 C3 H3A . 109.3 ?
C2 C3 H3A . 109.3 ?
N4 C3 H3B . 109.3 ?
C2 C3 H3B . 109.3 ?
H3A C3 H3B . 108.0 ?
C5 N4 C3 . 117.4(5) ?
C5 N4 Ni . 112.6(4) ?
C3 N4 Ni . 109.9(4) ?
C5 N4 H4 . 105.3 ?
C3 N4 H4 . 105.3 ?
Ni N4 H4 . 105.3 ?
N4 C5 C6 . 115.4(5) ?
N4 C5 H5A . 108.4 ?
C6 C5 H5A . 108.4 ?
N4 C5 H5B . 108.4 ?
C6 C5 H5B . 108.4 ?
H5A C5 H5B . 107.5 ?
C7 C6 C5 . 111.3(6) ?
C7 C6 H6A . 109.4 ?
C5 C6 H6A . 109.4 ?
C7 C6 H6B . 109.4 ?
C5 C6 H6B . 109.4 ?
H6A C6 H6B . 108.0 ?
N8 C7 C6 . 113.0(5) ?
N8 C7 H7A . 109.0 ?
C6 C7 H7A . 109.0 ?
N8 C7 H7B . 109.0 ?
C6 C7 H7B . 109.0 ?
H7A C7 H7B . 107.8 ?
C7 N8 C9 . 98.0(4) ?
C7 N8 Ni . 120.1(4) ?
C9 N8 Ni . 116.0(3) ?
C7 N8 H8 . 107.3 ?
C9 N8 H8 . 107.3 ?
Ni N8 H8 . 107.3 ?
C10 C9 N8 . 111.2(4) ?
C10 C9 H9A . 109.4 ?
N8 C9 H9A . 109.4 ?
C10 C9 H9B . 109.4 ?
N8 C9 H9B . 109.4 ?
H9A C9 H9B . 108.0 ?
C11 C10 C9 . 118.4(5) ?
C11 C10 H10A . 107.7 ?
C9 C10 H10A . 107.7 ?
C11 C10 H10B . 107.7 ?
C9 C10 H10B . 107.7 ?
H10A C10 H10B . 107.1 ?
N12 C11 C10 . 115.4(5) ?
N12 C11 H11A . 108.4 ?
C10 C11 H11A . 108.4 ?
N12 C11 H11B . 108.4 ?
C10 C11 H11B . 108.4 ?
H11A C11 H11B . 107.5 ?
C11 N12 C13 . 107.3(5) ?
C11 N12 Ni . 112.5(4) ?
C13 N12 Ni . 119.7(5) ?
C11 N12 H12 . 105.4 ?
C13 N12 H12 . 105.4 ?
Ni N12 H12 . 105.4 ?
N12 C13 C14 . 107.3(6) ?
N12 C13 H13A . 110.3 ?
C14 C13 H13A . 110.3 ?
N12 C13 H13B . 110.3 ?
C14 C13 H13B . 110.3 ?
H13A C13 H13B . 108.5 ?
C15 C14 C13 . 115.8(6) ?
C15 C14 H14A . 108.3 ?
C13 C14 H14A . 108.3 ?
C15 C14 H14B . 108.3 ?
C13 C14 H14B . 108.3 ?
H14A C14 H14B . 107.4 ?
N1 C15 C14 . 114.2(6) ?
N1 C15 H15A . 108.7 ?
C14 C15 H15A . 108.7 ?
N1 C15 H15B . 108.7 ?
C14 C15 H15B . 108.7 ?
H15A C15 H15B . 107.6 ?
C1S N1S Ni . 172.2(5) ?
N1S C1S C2S . 178.4(6) ?
C1S C2S H2SA . 109.5 ?
C1S C2S H2SB . 109.5 ?
H2SA C2S H2SB . 109.5 ?
C1S C2S H2SC . 109.5 ?
H2SA C2S H2SC . 109.5 ?
H2SB C2S H2SC . 109.5 ?
C3S N2S Ni . 171.6(6) ?
N2S C3S C4S . 177.6(9) ?
C3S C4S H4SA . 109.5 ?
C3S C4S H4SB . 109.5 ?
H4SA C4S H4SB . 109.5 ?
C3S C4S H4SC . 109.5 ?
H4SA C4S H4SC . 109.5 ?
H4SB C4S H4SC . 109.5 ?
I1 I2 I3 . 177.595(17) yes
I1 I2 H4 . 105.6 ?
I3 I2 H4 . 72.8 ?
I4 I5 I6 . 179.50(4) yes
I4 I5 I6' . 168.83(3) yes
N1 H1 I6 . 151 ?
N4 H4 I2 . 140 ?
N8 H8 I4 4_454 161 ?
N12 H12 I2 4_455 140 ?
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
Ni N1 . 2.193(7) yes
Ni N4 . 2.098(5) yes
Ni N8 . 2.103(4) yes
Ni N12 . 2.128(6) yes
Ni N1S . 2.124(5) yes
Ni N2S . 2.060(6) yes
N1 C15 . 1.449(9) ?
N1 C2 . 1.514(9) ?
N1 H1 . 0.9100 ?
C2 C3 . 1.517(9) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N4 . 1.487(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C5 . 1.473(7) ?
N4 H4 . 0.9100 ?
C5 C6 . 1.504(8) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.481(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N8 . 1.443(7) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
N8 C9 . 1.512(6) ?
N8 H8 . 0.9100 ?
C9 C10 . 1.502(8) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.497(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 N12 . 1.453(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
N12 C13 . 1.459(8) ?
N12 H12 . 0.9100 ?
C13 C14 . 1.504(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.485(9) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
N1S C1S . 1.145(7) ?
C1S C2S . 1.440(8) ?
C2S H2SA . 0.9600 ?
C2S H2SB . 0.9600 ?
C2S H2SC . 0.9600 ?
N2S C3S . 1.100(9) ?
C3S C4S . 1.488(10) ?
C4S H4SA . 0.9600 ?
C4S H4SB . 0.9600 ?
C4S H4SC . 0.9600 ?
I1 I2 . 2.9125(12) yes
I2 I3 . 2.9203(12) yes
I4 I5 . 2.9235(13) yes
I5 I6 . 2.9178(13) yes
I5 I6' . 2.9358(18) yes
H1 I6 . 3.03 ?
H4 I2 . 3.11 ?
H8 I4 4_454 2.97 ?
H12 I2 4_455 3.11 ?
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
C15 N1 C2 C3 178.2(8)
N1 C2 C3 N4 -44.0(8)
C2 C3 N4 C5 167.8(6)
C3 N4 C5 C6 172.0(5)
N4 C5 C6 C7 79.3(7)
C5 C6 C7 N8 -70.5(8)
C6 C7 N8 C9 176.1(6)
C7 N8 C9 C10 163.0(6)
N8 C9 C10 C11 30.7(7)
C9 C10 C11 N12 42.6(7)
C10 C11 N12 C13 155.8(5)
C11 N12 C13 C14 -179.9(5)
N12 C13 C14 C15 -81.6(9)
C2 N1 C15 C14 168.5(8)
C13 C14 C15 N1 80.0(10)