#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319938.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_4319938
loop_
_publ_author_name
'Takuhiro Otsuka'
'Akiko Sekine'
'Naoki Fujigasaki'
'Yuji Ohashi'
'Youkoh Kaizu'
_publ_section_title
;
 Energy-Transfer Rate in Crystals of Double-Complex Salts Composed of
 [Ru(N-N)3]2+ (N-N = 2,2'-Bipyridine or 1,10-Phenanthroline) and
 [Cr(CN)6]3-: Effect of Relative Orientation between Donor and Acceptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3406
_journal_page_last               3412
_journal_paper_doi               10.1021/ic0013936
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C42 H44 Cl0.5 Cr0.5 N9 O8 Ru'
_chemical_formula_weight         947.66
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.87(4)
_cell_angle_beta                 107.47(3)
_cell_angle_gamma                96.68(3)
_cell_formula_units_Z            2
_cell_length_a                   13.930(5)
_cell_length_b                   14.783(5)
_cell_length_c                   11.137(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2171.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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    0.1149
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10049
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.573
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.060
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1189
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3165
_refine_ls_wR_factor_ref         0.3642
_reflns_number_gt                5767
_reflns_number_total             10049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0013936_1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2171.4(16)
_cod_original_formula_sum        'C42 H44 Cl0.50 Cr0.50 N9 O8 Ru'
_cod_database_code               4319938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ru1 Ru 0.79106(6) 0.22933(5) 0.47686(8) 0.0456(3) Uani 1 1 d . . .
Cr1 Cr 0.5000 0.5000 0.0000 0.0563(6) Uani 1 2 d S . .
N1 N 0.8356(5) 0.3298(4) 0.3721(7) 0.0389(15) Uani 1 1 d . . .
N2 N 0.9339(6) 0.2706(5) 0.5887(7) 0.0457(17) Uani 1 1 d . . .
N3 N 0.8469(6) 0.1320(5) 0.3898(8) 0.0481(18) Uani 1 1 d . . .
N4 N 0.7630(7) 0.1183(5) 0.5746(9) 0.062(2) Uani 1 1 d . . .
N5 N 0.6443(6) 0.2100(6) 0.3584(11) 0.067(3) Uani 1 1 d . . .
N6 N 0.7223(7) 0.3141(5) 0.5646(10) 0.063(3) Uani 1 1 d . . .
C1 C 0.7834(7) 0.3626(6) 0.2626(10) 0.055(2) Uani 1 1 d . . .
H1 H 0.7140 0.3445 0.2321 0.066 Uiso 1 1 calc R . .
C2 C 0.8270(9) 0.4214(7) 0.1932(11) 0.062(3) Uani 1 1 d . . .
H2 H 0.7878 0.4419 0.1173 0.074 Uiso 1 1 calc R . .
C3 C 0.9275(9) 0.4493(6) 0.2362(10) 0.059(3) Uani 1 1 d . . .
H3 H 0.9576 0.4880 0.1883 0.071 Uiso 1 1 calc R . .
C4 C 0.9857(8) 0.4216(7) 0.3491(11) 0.056(2) Uani 1 1 d . . .
C5 C 0.9364(6) 0.3600(5) 0.4170(9) 0.044(2) Uani 1 1 d . . .
C6 C 0.9900(7) 0.3314(5) 0.5342(9) 0.046(2) Uani 1 1 d . . .
C7 C 1.0926(7) 0.3653(7) 0.5900(10) 0.056(2) Uani 1 1 d . . .
C8 C 1.1376(9) 0.3377(8) 0.7159(11) 0.069(3) Uani 1 1 d . . .
H8 H 1.2045 0.3598 0.7587 0.082 Uiso 1 1 calc R . .
C9 C 1.0840(10) 0.2799(9) 0.7733(10) 0.069(3) Uani 1 1 d . . .
H9 H 1.1134 0.2626 0.8552 0.083 Uiso 1 1 calc R . .
C10 C 0.9826(9) 0.2461(7) 0.7071(9) 0.061(3) Uani 1 1 d . . .
H10 H 0.9474 0.2049 0.7466 0.073 Uiso 1 1 calc R . .
C11 C 1.0902(9) 0.4495(8) 0.4075(13) 0.069(3) Uani 1 1 d . . .
H11 H 1.1255 0.4882 0.3651 0.083 Uiso 1 1 calc R . .
C12 C 1.1419(8) 0.4211(8) 0.5258(14) 0.075(3) Uani 1 1 d . . .
H12 H 1.2107 0.4406 0.5610 0.089 Uiso 1 1 calc R . .
C13 C 0.8887(8) 0.1401(6) 0.2995(10) 0.056(2) Uani 1 1 d . . .
H13 H 0.8945 0.1969 0.2645 0.067 Uiso 1 1 calc R . .
C14 C 0.9253(9) 0.0685(8) 0.2525(10) 0.064(3) Uani 1 1 d . . .
H14 H 0.9534 0.0779 0.1869 0.077 Uiso 1 1 calc R . .
C15 C 0.9197(9) -0.0145(7) 0.3025(12) 0.068(3) Uani 1 1 d . . .
H15 H 0.9441 -0.0625 0.2716 0.082 Uiso 1 1 calc R . .
C16 C 0.8769(8) -0.0278(6) 0.4017(10) 0.058(3) Uani 1 1 d . . .
C17 C 0.8413(7) 0.0485(6) 0.4428(9) 0.048(2) Uani 1 1 d . . .
C18 C 0.7967(8) 0.0395(6) 0.5399(10) 0.056(2) Uani 1 1 d . . .
C19 C 0.7838(11) -0.0456(7) 0.5944(13) 0.079(4) Uani 1 1 d . . .
C20 C 0.7344(15) -0.0479(10) 0.6862(16) 0.108(6) Uani 1 1 d . . .
H20 H 0.7231 -0.1030 0.7231 0.130 Uiso 1 1 calc R . .
C21 C 0.7028(16) 0.0254(11) 0.723(2) 0.131(8) Uani 1 1 d . . .
H21 H 0.6711 0.0217 0.7856 0.157 Uiso 1 1 calc R . .
C22 C 0.7181(11) 0.1102(8) 0.6656(12) 0.081(4) Uani 1 1 d . . .
H22 H 0.6961 0.1614 0.6922 0.097 Uiso 1 1 calc R . .
C23 C 0.8652(10) -0.1118(7) 0.4596(13) 0.073(3) Uani 1 1 d . . .
H23 H 0.8870 -0.1627 0.4320 0.088 Uiso 1 1 calc R . .
C24 C 0.8231(11) -0.1199(8) 0.5539(13) 0.080(4) Uani 1 1 d . . .
H24 H 0.8199 -0.1753 0.5930 0.096 Uiso 1 1 calc R . .
C25 C 0.6087(9) 0.1581(8) 0.2500(12) 0.070(3) Uani 1 1 d . . .
H25 H 0.6527 0.1246 0.2257 0.085 Uiso 1 1 calc R . .
C26 C 0.5103(11) 0.1536(11) 0.1757(15) 0.091(4) Uani 1 1 d . . .
H26 H 0.4857 0.1148 0.1047 0.109 Uiso 1 1 calc R . .
C27 C 0.4453(11) 0.2119(12) 0.212(2) 0.110(6) Uani 1 1 d . . .
H27 H 0.3789 0.2131 0.1609 0.132 Uiso 1 1 calc R . .
C28 C 0.4812(11) 0.2632(9) 0.3168(14) 0.075(3) Uani 1 1 d . . .
C29 C 0.5830(8) 0.2626(7) 0.3905(11) 0.060(3) Uani 1 1 d . . .
C30 C 0.6215(8) 0.3173(6) 0.5008(11) 0.053(2) Uani 1 1 d . . .
C31 C 0.5616(10) 0.3688(7) 0.5450(13) 0.070(3) Uani 1 1 d . . .
C32 C 0.6050(13) 0.4177(9) 0.6605(16) 0.095(5) Uani 1 1 d . . .
H32 H 0.5673 0.4539 0.6922 0.115 Uiso 1 1 calc R . .
C33 C 0.7021(12) 0.4107(9) 0.7238(14) 0.085(4) Uani 1 1 d . . .
H33 H 0.7310 0.4411 0.8016 0.102 Uiso 1 1 calc R . .
C34 C 0.7613(10) 0.3589(7) 0.6759(13) 0.072(3) Uani 1 1 d . . .
H34 H 0.8285 0.3557 0.7221 0.087 Uiso 1 1 calc R . .
C35 C 0.4203(11) 0.3179(11) 0.3586(19) 0.096(5) Uani 1 1 d . . .
H35 H 0.3537 0.3209 0.3099 0.115 Uiso 1 1 calc R . .
C36 C 0.4581(12) 0.3658(11) 0.4689(19) 0.099(5) Uani 1 1 d . . .
H36 H 0.4152 0.3983 0.4967 0.119 Uiso 1 1 calc R . .
C37 C 0.3707(10) 0.4279(9) 0.0257(12) 0.071(3) Uani 1 1 d . . .
C38 C 0.5586(10) 0.3773(8) -0.0160(13) 0.073(3) Uani 1 1 d . . .
C39 C 0.4250(7) 0.4963(8) -0.1921(10) 0.055(2) Uani 1 1 d . . .
N7 N 0.2984(10) 0.3947(9) 0.0399(13) 0.100(4) Uani 1 1 d . . .
N8 N 0.5941(9) 0.3151(8) -0.0229(12) 0.089(3) Uani 1 1 d . . .
N9 N 0.3819(8) 0.4922(8) -0.2939(10) 0.080(3) Uani 1 1 d . . .
C1A C 0.3989(13) 0.1409(12) 0.755(2) 0.113(6) Uani 1 1 d . . .
O1A O 0.3822(16) 0.0667(11) 0.7849(19) 0.185(8) Uani 1 1 d . . .
C2A C 0.3521(15) 0.2112(15) 0.804(3) 0.168(11) Uani 1 1 d . . .
H2A1 H 0.3154 0.1839 0.8577 0.252 Uiso 1 1 calc R . .
H2A2 H 0.3064 0.2382 0.7346 0.252 Uiso 1 1 calc R . .
H2A3 H 0.4041 0.2573 0.8506 0.252 Uiso 1 1 calc R . .
C3A C 0.4573(19) 0.172(2) 0.669(3) 0.195(12) Uani 1 1 d . . .
H3A1 H 0.4843 0.1215 0.6429 0.293 Uiso 1 1 calc R . .
H3A2 H 0.5119 0.2176 0.7120 0.293 Uiso 1 1 calc R . .
H3A3 H 0.4137 0.1978 0.5968 0.293 Uiso 1 1 calc R . .
Cl1 Cl 0.9254(11) 0.2439(10) 0.0129(14) 0.169(5) Uiso 0.50 1 d P . .
O1W C 0.9446(12) 0.0776(10) 0.8899(14) 0.089(4) Uiso 1 1 d . . .
O2W C 0.3068(12) 0.0047(11) 0.9747(15) 0.093(4) Uiso 1 1 d . . .
O3W C 0.8482(12) -0.0985(11) 0.9756(15) 0.094(4) Uiso 1 1 d . . .
O4W C 0.9437(15) 0.3970(13) 0.9162(18) 0.051(4) Uiso 0.50 1 d P . .
O5W C 0.2907(14) -0.1767(13) 1.0188(17) 0.111(5) Uiso 1 1 d . . .
O6W C 0.8850(16) 0.5699(14) 0.930(2) 0.129(6) Uiso 1 1 d . . .
O7W C 0.820(2) -0.2413(18) 0.857(2) 0.165(9) Uiso 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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N4 97.3(4) . . ?
N2 Ru1 N1 79.3(3) . . ?
N4 Ru1 N1 171.0(3) . . ?
N2 Ru1 N5 170.5(3) . . ?
N4 Ru1 N5 90.7(4) . . ?
N1 Ru1 N5 93.5(3) . . ?
N2 Ru1 N6 95.0(4) . . ?
N4 Ru1 N6 94.4(3) . . ?
N1 Ru1 N6 94.3(3) . . ?
N5 Ru1 N6 79.3(4) . . ?
N2 Ru1 N3 89.7(3) . . ?
N4 Ru1 N3 80.2(3) . . ?
N1 Ru1 N3 91.3(3) . . ?
N5 Ru1 N3 96.7(3) . . ?
N6 Ru1 N3 173.3(3) . . ?
C39 Cr1 C39 180.0 2_665 . ?
C39 Cr1 C37 91.7(4) 2_665 . ?
C39 Cr1 C37 88.3(4) . . ?
C39 Cr1 C37 88.3(4) 2_665 2_665 ?
C39 Cr1 C37 91.7(4) . 2_665 ?
C37 Cr1 C37 179.999(2) . 2_665 ?
C39 Cr1 C38 91.5(5) 2_665 2_665 ?
C39 Cr1 C38 88.5(5) . 2_665 ?
C37 Cr1 C38 89.5(5) . 2_665 ?
C37 Cr1 C38 90.5(5) 2_665 2_665 ?
C39 Cr1 C38 88.5(5) 2_665 . ?
C39 Cr1 C38 91.5(5) . . ?
C37 Cr1 C38 90.5(5) . . ?
C37 Cr1 C38 89.5(5) 2_665 . ?
C38 Cr1 C38 179.999(2) 2_665 . ?
C1 N1 C5 117.1(8) . . ?
C1 N1 Ru1 129.7(6) . . ?
C5 N1 Ru1 112.8(6) . . ?
C10 N2 C6 115.8(9) . . ?
C10 N2 Ru1 129.8(7) . . ?
C6 N2 Ru1 114.4(6) . . ?
C13 N3 C17 117.4(8) . . ?
C13 N3 Ru1 130.2(6) . . ?
C17 N3 Ru1 112.3(6) . . ?
C22 N4 C18 116.6(9) . . ?
C22 N4 Ru1 129.6(8) . . ?
C18 N4 Ru1 113.7(6) . . ?
C29 N5 C25 119.4(10) . . ?
C29 N5 Ru1 113.1(8) . . ?
C25 N5 Ru1 127.2(7) . . ?
C34 N6 C30 118.2(8) . . ?
C34 N6 Ru1 128.4(8) . . ?
C30 N6 Ru1 113.2(7) . . ?
N1 C1 C2 123.4(9) . . ?
C3 C2 C1 119.4(10) . . ?
C2 C3 C4 121.0(9) . . ?
C3 C4 C11 126.5(10) . . ?
C3 C4 C5 117.2(9) . . ?
C11 C4 C5 116.3(10) . . ?
N1 C5 C6 117.8(8) . . ?
N1 C5 C4 121.8(9) . . ?
C6 C5 C4 120.3(9) . . ?
N2 C6 C5 114.5(8) . . ?
N2 C6 C7 124.8(9) . . ?
C5 C6 C7 120.6(9) . . ?
C12 C7 C6 120.1(10) . . ?
C12 C7 C8 124.2(10) . . ?
C6 C7 C8 115.8(10) . . ?
C9 C8 C7 120.8(10) . . ?
C8 C9 C10 119.2(10) . . ?
N2 C10 C9 123.5(10) . . ?
C12 C11 C4 122.4(11) . . ?
C7 C12 C11 120.2(10) . . ?
N3 C13 C14 123.8(9) . . ?
C15 C14 C13 119.8(10) . . ?
C14 C15 C16 119.6(9) . . ?
C15 C16 C17 116.7(9) . . ?
C15 C16 C23 124.7(10) . . ?
C17 C16 C23 118.6(10) . . ?
N3 C17 C18 117.7(8) . . ?
N3 C17 C16 122.7(9) . . ?
C18 C17 C16 119.6(9) . . ?
C17 C18 N4 116.0(8) . . ?
C17 C18 C19 120.7(10) . . ?
N4 C18 C19 123.3(10) . . ?
C20 C19 C18 116.0(12) . . ?
C20 C19 C24 125.8(11) . . ?
C18 C19 C24 118.2(11) . . ?
C21 C20 C19 122.6(12) . . ?
C20 C21 C22 119.3(13) . . ?
N4 C22 C21 122.1(12) . . ?
C24 C23 C16 121.6(11) . . ?
C23 C24 C19 121.2(11) . . ?
N5 C25 C26 122.0(12) . . ?
C25 C26 C27 117.6(14) . . ?
C28 C27 C26 119.8(14) . . ?
C27 C28 C35 122.1(15) . . ?
C27 C28 C29 119.3(13) . . ?
C35 C28 C29 118.5(14) . . ?
N5 C29 C30 118.7(10) . . ?
N5 C29 C28 121.7(11) . . ?
C30 C29 C28 119.6(10) . . ?
N6 C30 C31 122.2(11) . . ?
N6 C30 C29 115.4(8) . . ?
C31 C30 C29 122.3(11) . . ?
C30 C31 C32 118.5(12) . . ?
C30 C31 C36 116.2(13) . . ?
C32 C31 C36 125.3(12) . . ?
C33 C32 C31 118.4(11) . . ?
C32 C33 C34 121.8(14) . . ?
N6 C34 C33 120.8(13) . . ?
C36 C35 C28 120.3(15) . . ?
C35 C36 C31 122.9(13) . . ?
N7 C37 Cr1 175.2(12) . . ?
N8 C38 Cr1 176.5(12) . . ?
N9 C39 Cr1 177.3(11) . . ?
O1A C1A C2A 116(2) . . ?
O1A C1A C3A 128(2) . . ?
C2A C1A C3A 116(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
Ru1 N2 2.029(8) . ?
Ru1 N4 2.033(8) . ?
Ru1 N1 2.040(7) . ?
Ru1 N5 2.061(10) . ?
Ru1 N6 2.071(7) . ?
Ru1 N3 2.081(7) . ?
Cr1 C39 2.078(11) 2_665 ?
Cr1 C39 2.078(11) . ?
Cr1 C37 2.079(14) . ?
Cr1 C37 2.079(14) 2_665 ?
Cr1 C38 2.102(12) 2_665 ?
Cr1 C38 2.102(12) . ?
N1 C1 1.342(13) . ?
N1 C5 1.361(11) . ?
N2 C10 1.359(13) . ?
N2 C6 1.380(11) . ?
N3 C13 1.304(12) . ?
N3 C17 1.372(12) . ?
N4 C22 1.340(13) . ?
N4 C18 1.401(13) . ?
N5 C29 1.342(13) . ?
N5 C25 1.360(15) . ?
N6 C34 1.336(16) . ?
N6 C30 1.377(14) . ?
C1 C2 1.370(14) . ?
C2 C3 1.350(16) . ?
C3 C4 1.367(16) . ?
C4 C11 1.416(16) . ?
C4 C5 1.427(13) . ?
C5 C6 1.388(14) . ?
C6 C7 1.407(13) . ?
C7 C12 1.351(16) . ?
C7 C8 1.433(16) . ?
C8 C9 1.354(17) . ?
C9 C10 1.413(17) . ?
C11 C12 1.389(18) . ?
C13 C14 1.393(14) . ?
C14 C15 1.350(16) . ?
C15 C16 1.409(16) . ?
C16 C17 1.413(13) . ?
C16 C23 1.413(15) . ?
C17 C18 1.400(14) . ?
C18 C19 1.412(14) . ?
C19 C20 1.391(19) . ?
C19 C24 1.414(18) . ?
C20 C21 1.33(2) . ?
C21 C22 1.429(17) . ?
C23 C24 1.346(18) . ?
C25 C26 1.366(18) . ?
C26 C27 1.46(2) . ?
C27 C28 1.33(2) . ?
C28 C35 1.41(2) . ?
C28 C29 1.410(17) . ?
C29 C30 1.399(15) . ?
C30 C31 1.384(13) . ?
C31 C32 1.41(2) . ?
C31 C36 1.43(2) . ?
C32 C33 1.34(2) . ?
C33 C34 1.401(14) . ?
C35 C36 1.35(2) . ?
C37 N7 1.122(16) . ?
C38 N8 1.107(15) . ?
C39 N9 1.110(13) . ?
C1A O1A 1.16(2) . ?
C1A C2A 1.47(3) . ?
C1A C3A 1.47(3) . ?
