#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005370
loop_
_publ_author_name
'Aragoni, M. Carla'
'Arca, Massimiliano'
'Devillanova, Francesco A.'
'Hursthouse, Michael B.'
'Huth, Susanne L.'
'Isaia, Francesco'
'Lippolis, Vito'
'Mancini, Annalisa'
'Soddu, Serena'
'Verani, Gaetano'
_publ_section_title
;
 Investigation into the reactivity of the coordinatively unsaturated
 phosphonodithioato [Ni(MeOpdt)2] towards
 2,4,6-tris(2-pyridyl)-1,3,5-triazine: goals and achievements.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2127
_journal_page_last               2134
_journal_paper_doi               10.1039/b701458a
_journal_year                    2007
_chemical_formula_sum            'C36 H24 I6 N12 Ni'
_chemical_formula_weight         1444.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.758(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7548(13)
_cell_length_b                   15.3966(19)
_cell_length_c                   25.220(2)
_cell_measurement_reflns_used    32062
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4174.1(8)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'Φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33937
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.1912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+22.1652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                7156
_reflns_number_total             9354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701458a.txt
_cod_data_source_block           04slh008
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.58996(7) 0.24687(5) 0.19280(3) 0.02084(16) Uani 1 1 d . . .
N1 N 0.4453(5) 0.2648(3) 0.14353(19) 0.0231(11) Uani 1 1 d . . .
N2 N 0.3486(5) 0.3407(3) 0.07224(19) 0.0238(11) Uani 1 1 d . . .
N3 N 0.2350(5) 0.2370(3) 0.12333(19) 0.0234(11) Uani 1 1 d . . .
N4 N 0.6508(5) 0.3465(3) 0.13906(19) 0.0232(10) Uani 1 1 d . . .
N5 N 0.4588(4) 0.1522(3) 0.21873(18) 0.0210(10) Uani 1 1 d . . .
N6 N 0.1285(5) 0.3772(3) 0.0171(2) 0.0290(12) Uani 1 1 d . . .
N7 N 0.7320(4) 0.2380(3) 0.24462(18) 0.0206(10) Uani 1 1 d . . .
N8 N 0.9275(5) 0.1783(3) 0.2683(2) 0.0247(11) Uani 1 1 d . . .
N9 N 0.8294(4) 0.2836(3) 0.32398(19) 0.0234(11) Uani 1 1 d . . .
N10 N 0.7077(5) 0.1524(3) 0.15850(19) 0.0231(10) Uani 1 1 d . . .
N11 N 0.5361(5) 0.3294(3) 0.25727(19) 0.0236(11) Uani 1 1 d . . .
N12 N 1.1290(5) 0.1782(4) 0.3377(2) 0.0357(13) Uani 1 1 d . . .
C1 C 0.4453(6) 0.3232(4) 0.1047(2) 0.0216(12) Uani 1 1 d . . .
C2 C 0.2446(5) 0.2956(4) 0.0838(2) 0.0230(12) Uani 1 1 d . . .
C3 C 0.3403(5) 0.2230(4) 0.1511(2) 0.0226(12) Uani 1 1 d . . .
C4 C 0.5664(5) 0.3689(4) 0.1005(2) 0.0215(12) Uani 1 1 d . . .
C5 C 0.5912(6) 0.4278(4) 0.0615(2) 0.0275(14) Uani 1 1 d . . .
H5 H 0.5295 0.4416 0.0351 0.033 Uiso 1 1 calc R . .
C6 C 0.7068(7) 0.4671(4) 0.0609(3) 0.0351(16) Uani 1 1 d . . .
H6 H 0.7261 0.5084 0.0344 0.042 Uiso 1 1 calc R . .
C7 C 0.7934(6) 0.4441(4) 0.1003(3) 0.0326(15) Uani 1 1 d . . .
H7 H 0.8737 0.4699 0.1010 0.039 Uiso 1 1 calc R . .
C8 C 0.7636(6) 0.3842(4) 0.1384(2) 0.0262(13) Uani 1 1 d . . .
H8 H 0.8244 0.3690 0.1649 0.031 Uiso 1 1 calc R . .
C9 C 0.3454(5) 0.1592(4) 0.1950(2) 0.0233(12) Uani 1 1 d . . .
C10 C 0.2446(6) 0.1106(5) 0.2097(3) 0.0332(15) Uani 1 1 d . . .
H10 H 0.1659 0.1170 0.1919 0.040 Uiso 1 1 calc R . .
C11 C 0.2608(6) 0.0518(5) 0.2513(3) 0.0363(16) Uani 1 1 d . . .
H11 H 0.1931 0.0180 0.2631 0.044 Uiso 1 1 calc R . .
C12 C 0.3761(6) 0.0439(4) 0.2745(3) 0.0319(15) Uani 1 1 d . . .
H12 H 0.3899 0.0031 0.3023 0.038 Uiso 1 1 calc R . .
C13 C 0.4732(6) 0.0950(4) 0.2580(2) 0.0275(13) Uani 1 1 d . . .
H13 H 0.5527 0.0891 0.2751 0.033 Uiso 1 1 calc R . .
C14 C 0.1306(6) 0.3093(4) 0.0505(2) 0.0256(13) Uani 1 1 d . . .
C15 C 0.0334(6) 0.2514(5) 0.0543(3) 0.0377(17) Uani 1 1 d . . .
H15 H 0.0397 0.2040 0.0783 0.045 Uiso 1 1 calc R . .
C16 C -0.0737(6) 0.2625(5) 0.0228(3) 0.0422(18) Uani 1 1 d . . .
H16 H -0.1419 0.2235 0.0247 0.051 Uiso 1 1 calc R . .
C17 C -0.0771(7) 0.3331(5) -0.0115(3) 0.0402(17) Uani 1 1 d . . .
H17 H -0.1483 0.3436 -0.0338 0.048 Uiso 1 1 calc R . .
C18 C 0.0241(6) 0.3875(4) -0.0128(3) 0.0329(15) Uani 1 1 d . . .
H18 H 0.0199 0.4355 -0.0365 0.040 Uiso 1 1 calc R . .
C19 C 0.8270(5) 0.1842(4) 0.2361(2) 0.0205(12) Uani 1 1 d . . .
C20 C 0.9239(6) 0.2306(4) 0.3114(2) 0.0245(13) Uani 1 1 d . . .
C21 C 0.7351(5) 0.2840(4) 0.2892(2) 0.0212(12) Uani 1 1 d . . .
C22 C 0.6217(5) 0.3350(4) 0.2980(2) 0.0231(12) Uani 1 1 d . . .
C23 C 0.6004(6) 0.3791(4) 0.3441(2) 0.0304(14) Uani 1 1 d . . .
H23 H 0.6624 0.3815 0.3717 0.036 Uiso 1 1 calc R . .
C24 C 0.4880(6) 0.4197(5) 0.3496(3) 0.0346(16) Uani 1 1 d . . .
H24 H 0.4716 0.4520 0.3807 0.042 Uiso 1 1 calc R . .
C25 C 0.3988(6) 0.4130(4) 0.3091(2) 0.0317(15) Uani 1 1 d . . .
H25 H 0.3189 0.4381 0.3129 0.038 Uiso 1 1 calc R . .
C26 C 0.4270(6) 0.3696(4) 0.2632(3) 0.0285(14) Uani 1 1 d . . .
H26 H 0.3669 0.3681 0.2348 0.034 Uiso 1 1 calc R . .
C27 C 0.8126(5) 0.1332(4) 0.1874(2) 0.0236(13) Uani 1 1 d . . .
C28 C 0.8941(5) 0.0691(4) 0.1731(3) 0.0285(14) Uani 1 1 d . . .
H28 H 0.9649 0.0556 0.1950 0.034 Uiso 1 1 calc R . .
C29 C 0.8711(6) 0.0250(5) 0.1265(3) 0.0340(16) Uani 1 1 d . . .
H29 H 0.9258 -0.0196 0.1158 0.041 Uiso 1 1 calc R . .
C30 C 0.7680(7) 0.0462(5) 0.0955(3) 0.0360(16) Uani 1 1 d . . .
H30 H 0.7524 0.0179 0.0625 0.043 Uiso 1 1 calc R . .
C31 C 0.6880(6) 0.1089(4) 0.1130(2) 0.0303(14) Uani 1 1 d . . .
H31 H 0.6157 0.1220 0.0919 0.036 Uiso 1 1 calc R . .
C32 C 1.0367(6) 0.2329(4) 0.3477(2) 0.0248(13) Uani 1 1 d . . .
C33 C 1.0388(6) 0.2912(4) 0.3893(3) 0.0333(15) Uani 1 1 d . . .
H33 H 0.9693 0.3274 0.3955 0.040 Uiso 1 1 calc R . .
C34 C 1.1442(6) 0.2955(4) 0.4214(3) 0.0349(16) Uani 1 1 d . . .
H34 H 1.1491 0.3354 0.4501 0.042 Uiso 1 1 calc R . .
C35 C 1.2421(6) 0.2414(5) 0.4116(3) 0.0357(16) Uani 1 1 d . . .
H35 H 1.3160 0.2436 0.4332 0.043 Uiso 1 1 calc R . .
C36 C 1.2315(7) 0.1838(5) 0.3698(3) 0.0421(18) Uani 1 1 d . . .
H36 H 1.2994 0.1462 0.3633 0.051 Uiso 1 1 calc R . .
I1 I 0.06454(4) 0.38150(3) 0.22802(2) 0.04258(13) Uani 1 1 d . . .
I2 I 0.21748(4) 0.49923(3) 0.163041(16) 0.02850(10) Uani 1 1 d . . .
I3 I 0.37462(4) 0.61120(3) 0.103910(17) 0.03496(12) Uani 1 1 d . . .
I4 I 0.57613(4) 0.20477(3) -0.015579(16) 0.03116(11) Uani 1 1 d . . .
I5 I 0.37691(4) 0.09875(3) 0.024307(15) 0.02517(10) Uani 1 1 d . . .
I6 I 0.16287(4) 0.00221(3) 0.05975(2) 0.03967(12) Uani 1 1 d . . .
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'
I I -0.4742 1.8119 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N7 175.5(2) . . ?
N1 Ni1 N10 107.8(2) . . ?
N7 Ni1 N10 76.41(19) . . ?
N1 Ni1 N5 76.96(19) . . ?
N7 Ni1 N5 104.64(19) . . ?
N10 Ni1 N5 93.71(18) . . ?
N1 Ni1 N11 99.6(2) . . ?
N7 Ni1 N11 76.31(19) . . ?
N10 Ni1 N11 152.31(19) . . ?
N5 Ni1 N11 88.63(18) . . ?
N1 Ni1 N4 75.82(19) . . ?
N7 Ni1 N4 102.70(19) . . ?
N10 Ni1 N4 91.99(19) . . ?
N5 Ni1 N4 152.64(18) . . ?
N11 Ni1 N4 98.51(19) . . ?
C3 N1 C1 117.1(5) . . ?
C3 N1 Ni1 120.1(4) . . ?
C1 N1 Ni1 122.6(4) . . ?
C1 N2 C2 113.5(5) . . ?
C3 N3 C2 114.4(5) . . ?
C8 N4 C4 117.7(5) . . ?
C8 N4 Ni1 127.2(4) . . ?
C4 N4 Ni1 114.9(4) . . ?
C13 N5 C9 117.9(5) . . ?
C13 N5 Ni1 127.9(4) . . ?
C9 N5 Ni1 113.9(4) . . ?
C18 N6 C14 116.2(6) . . ?
C21 N7 C19 117.8(5) . . ?
C21 N7 Ni1 121.3(4) . . ?
C19 N7 Ni1 120.9(4) . . ?
C19 N8 C20 113.9(5) . . ?
C21 N9 C20 114.5(5) . . ?
C26 N11 C22 117.6(5) . . ?
C26 N11 Ni1 127.8(4) . . ?
C22 N11 Ni1 114.5(4) . . ?
C31 N10 C27 117.3(6) . . ?
C31 N10 Ni1 127.5(4) . . ?
C27 N10 Ni1 115.2(4) . . ?
C32 N12 C36 116.5(6) . . ?
N1 C1 N2 124.8(5) . . ?
N1 C1 C4 113.1(5) . . ?
N2 C1 C4 122.0(5) . . ?
N3 C2 N2 125.7(5) . . ?
N3 C2 C14 115.7(5) . . ?
N2 C2 C14 118.6(5) . . ?
N1 C3 N3 124.4(6) . . ?
N1 C3 C9 114.8(5) . . ?
N3 C3 C9 120.8(5) . . ?
N4 C4 C5 122.9(6) . . ?
N4 C4 C1 113.4(5) . . ?
C5 C4 C1 123.7(5) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 117.7(6) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N4 C8 C7 121.9(6) . . ?
N4 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N5 C9 C10 123.1(6) . . ?
N5 C9 C3 113.5(5) . . ?
C10 C9 C3 123.4(5) . . ?
C9 C10 C11 118.3(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 118.3(6) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N5 C13 C12 121.9(6) . . ?
N5 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N6 C14 C15 123.3(6) . . ?
N6 C14 C2 117.7(5) . . ?
C15 C14 C2 118.9(6) . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 117.2(7) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N6 C18 C17 124.3(6) . . ?
N6 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
N8 C19 N7 123.6(5) . . ?
N8 C19 C27 122.5(5) . . ?
N7 C19 C27 113.9(5) . . ?
N9 C20 N8 126.1(5) . . ?
N9 C20 C32 116.3(5) . . ?
N8 C20 C32 117.6(5) . . ?
N9 C21 N7 124.0(5) . . ?
N9 C21 C22 121.7(5) . . ?
N7 C21 C22 114.3(5) . . ?
N11 C22 C23 122.9(6) . . ?
N11 C22 C21 113.5(5) . . ?
C23 C22 C21 123.5(5) . . ?
C24 C23 C22 118.8(6) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N11 C26 C25 122.2(6) . . ?
N11 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N10 C27 C28 122.8(6) . . ?
N10 C27 C19 113.5(5) . . ?
C28 C27 C19 123.6(6) . . ?
C29 C28 C27 118.6(6) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N10 C31 C30 122.8(6) . . ?
N10 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
N12 C32 C33 124.1(6) . . ?
N12 C32 C20 117.6(5) . . ?
C33 C32 C20 118.3(6) . . ?
C34 C33 C32 118.3(6) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 118.9(6) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N12 C36 C35 123.1(7) . . ?
N12 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
I3 I2 I1 177.27(2) . . ?
I4 I5 I6 175.23(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.981(5) . ?
Ni1 N7 1.985(5) . ?
Ni1 N10 2.129(5) . ?
Ni1 N5 2.145(5) . ?
Ni1 N11 2.157(5) . ?
Ni1 N4 2.162(5) . ?
N1 C3 1.318(8) . ?
N1 C1 1.330(7) . ?
N2 C1 1.331(7) . ?
N2 C2 1.356(8) . ?
N3 C3 1.330(8) . ?
N3 C2 1.350(8) . ?
N4 C8 1.345(8) . ?
N4 C4 1.355(7) . ?
N5 C13 1.331(8) . ?
N5 C9 1.346(7) . ?
N6 C18 1.342(8) . ?
N6 C14 1.342(8) . ?
N7 C21 1.328(7) . ?
N7 C19 1.338(7) . ?
N8 C19 1.334(7) . ?
N8 C20 1.354(8) . ?
N9 C21 1.320(7) . ?
N9 C20 1.350(8) . ?
N11 C26 1.339(8) . ?
N11 C22 1.360(7) . ?
N10 C31 1.340(8) . ?
N10 C27 1.357(8) . ?
N12 C32 1.332(8) . ?
N12 C36 1.350(9) . ?
C1 C4 1.487(8) . ?
C2 C14 1.481(8) . ?
C3 C9 1.481(8) . ?
C4 C5 1.369(8) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.379(9) . ?
C10 C11 1.392(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.360(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C15 C16 1.389(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C27 1.462(8) . ?
C20 C32 1.498(8) . ?
C21 C22 1.473(8) . ?
C22 C23 1.372(9) . ?
C23 C24 1.372(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.376(9) . ?
C28 C29 1.372(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.379(9) . ?
C33 C34 1.375(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
I1 I2 2.9735(7) . ?
I2 I3 2.8648(7) . ?
I4 I5 2.8982(6) . ?
I5 I6 2.9041(7) . ?
