#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015689.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_7015689
loop_
_publ_author_name
'Yagi, Masayuki'
'Tajima, Syouhei'
'Komi, Manabu'
'Yamazaki, Hirosato'
_publ_section_title
;
 Highly active and tunable catalysts for O2 evolution from water based
 on mononuclear ruthenium(II) monoaquo complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3802
_journal_page_last               3804
_journal_paper_doi               10.1039/c0dt01826k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C27 H25 N5 O2 Ru 3+), (N O3 1-)2, 2.5(H2 O)'
_chemical_formula_sum            'C27 H30 N7 O10.5 Ru'
_chemical_formula_weight         721.64
_chemical_name_common            '(Ru(EtOtpy)(bpy)(H2O))(NO3)2 - 2.5(H2O)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.808(5)
_cell_angle_beta                 102.944(5)
_cell_angle_gamma                115.411(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0976(7)
_cell_length_b                   11.4129(7)
_cell_length_c                   13.8155(8)
_cell_measurement_reflns_used    431
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1524.08(17)
_computing_cell_refinement       'RAPID-AUTO Ver. 1.06'
_computing_data_collection       'RAPID-AUTO Ver. 1.06'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9268
_diffrn_measured_fraction_theta_max 0.9268
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12187
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             738.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6474
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0793
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.07800(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5787
_reflns_number_total             6474
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c0dt01826k.txt
_cod_data_source_block           '[Ru(EtOtpy)(bpy)(H2O)](NO3)2-2.5(H2O)'
_cod_original_cell_volume        1524.1(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H30 N7 O10.50 Ru '
_cod_database_code               7015689
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
Ru Ru 0.05722(2) 0.31121(2) 0.22832(2) 0.03468(7) Uani 1.00 1 d . . .
O(1) O -0.2595(3) -0.1415(3) 0.4311(2) 0.0598(7) Uani 1.00 1 d . . .
O(1w) O -0.1159(3) 0.3536(3) 0.1912(2) 0.0584(8) Uani 1.00 1 d . . .
O(2) O 0.7206(5) 0.5124(6) 0.1726(5) 0.158(3) Uani 1.00 1 d . . .
O(2w) O 0.1187(5) -0.1617(5) 0.3179(3) 0.131(2) Uani 1.00 1 d . . .
O(3) O 0.9209(4) 0.6099(4) 0.1646(5) 0.120(2) Uani 1.00 1 d . . .
O(3w) O 0.406(1) -0.130(1) 0.3039(9) 0.143(5) Uani 0.50 2 d P . .
O(4) O 0.7718(9) 0.6842(7) 0.1261(7) 0.225(4) Uani 1.00 1 d . . .
O(4w) O 0.491(1) -0.042(1) 0.2100(9) 0.136(4) Uani 0.50 2 d P . .
O(5) O 0.4259(7) -0.0628(7) 0.5382(6) 0.170(3) Uani 1.00 1 d . . .
O(5w) O 0.6322(8) 0.1569(7) 0.1067(7) 0.088(2) Uani 0.50 2 d P . .
O(6) O 0.387(1) -0.142(1) 0.3786(7) 0.131(4) Uani 0.50 2 d P . .
O(7) O 0.4765(9) -0.0426(7) 0.1059(8) 0.113(2) Uani 0.50 2 d P . .
O(8) O 0.6413(7) 0.1386(7) 0.1871(6) 0.081(2) Uani 0.50 2 d P . .
O(9) O 0.586(1) 0.1122(9) 0.0289(8) 0.126(3) Uani 0.50 2 d P . .
N(1) N -0.0531(3) 0.1641(2) 0.2918(2) 0.0379(6) Uani 1.00 1 d . . .
N(2) N -0.0446(3) 0.1630(3) 0.1063(2) 0.0400(6) Uani 1.00 1 d . . .
N(3) N 0.1099(3) 0.4044(3) 0.3738(2) 0.0402(6) Uani 1.00 1 d . . .
N(4) N 0.1877(3) 0.4588(3) 0.1630(2) 0.0422(6) Uani 1.00 1 d . . .
N(5) N 0.2242(3) 0.2759(3) 0.2565(2) 0.0407(6) Uani 1.00 1 d . . .
N(6) N 0.8063(4) 0.6073(5) 0.1558(4) 0.087(1) Uani 1.00 1 d . . .
N(7) N 0.459(1) -0.061(1) 0.451(1) 0.122(3) Uani 0.50 2 d P . .
N(8) N 0.5684(8) 0.0720(8) 0.1094(7) 0.072(2) Uani 0.50 2 d P . .
C(1) C -0.1326(3) 0.0450(3) 0.2362(2) 0.0413(7) Uani 1.00 1 d . . .
C(2) C -0.2049(4) -0.0615(3) 0.2786(2) 0.0478(8) Uani 1.00 1 d . . .
C(3) C -0.1938(4) -0.0436(3) 0.3813(3) 0.0491(8) Uani 1.00 1 d . . .
C(4) C -0.1129(4) 0.0802(3) 0.4385(2) 0.0478(8) Uani 1.00 1 d . . .
C(5) C -0.0430(3) 0.1835(3) 0.3916(2) 0.0404(7) Uani 1.00 1 d . . .
C(6) C -0.1314(3) 0.0467(3) 0.1290(2) 0.0410(7) Uani 1.00 1 d . . .
C(7) C -0.2146(4) -0.0600(4) 0.0554(3) 0.0534(9) Uani 1.00 1 d . . .
C(8) C -0.2075(5) -0.0475(4) -0.0433(3) 0.065(1) Uani 1.00 1 d . . .
C(9) C -0.1198(5) 0.0693(4) -0.0663(3) 0.062(1) Uani 1.00 1 d . . .
C(10) C -0.0383(4) 0.1729(4) 0.0099(2) 0.0496(9) Uani 1.00 1 d . . .
C(11) C 0.0504(3) 0.3227(3) 0.4377(2) 0.0415(7) Uani 1.00 1 d . . .
C(12) C 0.0750(4) 0.3680(4) 0.5368(3) 0.0521(9) Uani 1.00 1 d . . .
C(13) C 0.1607(4) 0.5009(4) 0.5723(3) 0.0592(10) Uani 1.00 1 d . . .
C(14) C 0.2167(4) 0.5825(4) 0.5069(3) 0.0575(9) Uani 1.00 1 d . . .
C(15) C 0.1908(4) 0.5322(3) 0.4094(3) 0.0470(8) Uani 1.00 1 d . . .
C(16) C -0.3568(4) -0.2673(4) 0.3732(3) 0.0568(10) Uani 1.00 1 d . . .
C(17) C -0.4232(5) -0.3552(4) 0.4436(3) 0.069(1) Uani 1.00 1 d . . .
C(18) C 0.3112(3) 0.4589(3) 0.1677(2) 0.0447(8) Uani 1.00 1 d . . .
C(19) C 0.4077(4) 0.5467(4) 0.1242(3) 0.062(1) Uani 1.00 1 d . . .
C(20) C 0.3772(5) 0.6373(5) 0.0743(4) 0.074(1) Uani 1.00 1 d . . .
C(21) C 0.2536(5) 0.6406(5) 0.0708(4) 0.068(1) Uani 1.00 1 d . . .
C(22) C 0.1609(4) 0.5487(4) 0.1153(3) 0.0527(10) Uani 1.00 1 d . . .
C(23) C 0.3320(3) 0.3561(3) 0.2217(2) 0.0446(8) Uani 1.00 1 d . . .
C(24) C 0.4520(4) 0.3403(4) 0.2361(3) 0.058(1) Uani 1.00 1 d . . .
C(25) C 0.4604(4) 0.2390(4) 0.2867(3) 0.063(1) Uani 1.00 1 d . . .
C(26) C 0.3516(5) 0.1590(4) 0.3210(3) 0.061(1) Uani 1.00 1 d . . .
C(27) C 0.2361(4) 0.1801(4) 0.3055(3) 0.0516(9) Uani 1.00 1 d . . .
H(1) H -0.2616 -0.1457 0.2390 0.0576 Uiso 1.00 1 calc . . .
H(2) H -0.1057 0.0927 0.5084 0.0568 Uiso 1.00 1 calc . . .
H(3) H -0.2761 -0.1421 0.0724 0.0638 Uiso 1.00 1 calc . . .
H(4) H -0.2662 -0.1202 -0.0951 0.0761 Uiso 1.00 1 calc . . .
H(5) H -0.1126 0.0785 -0.1340 0.0728 Uiso 1.00 1 calc . . .
H(6) H 0.0248 0.2547 -0.0056 0.0600 Uiso 1.00 1 calc . . .
H(7) H 0.0317 0.3078 0.5805 0.0608 Uiso 1.00 1 calc . . .
H(8) H 0.1802 0.5344 0.6410 0.0693 Uiso 1.00 1 calc . . .
H(9) H 0.2742 0.6735 0.5307 0.0674 Uiso 1.00 1 calc . . .
H(10) H 0.2321 0.5906 0.3644 0.0560 Uiso 1.00 1 calc . . .
H(11) H -0.4265 -0.2588 0.3225 0.0692 Uiso 1.00 1 calc . . .
H(12) H -0.3109 -0.3039 0.3407 0.0692 Uiso 1.00 1 calc . . .
H(13) H -0.4698 -0.3187 0.4753 0.0818 Uiso 1.00 1 calc . . .
H(14) H -0.4881 -0.4398 0.4082 0.0818 Uiso 1.00 1 calc . . .
H(15) H -0.3539 -0.3635 0.4938 0.0818 Uiso 1.00 1 calc . . .
H(16) H 0.4943 0.5447 0.1300 0.0743 Uiso 1.00 1 calc . . .
H(17) H 0.4430 0.6986 0.0432 0.0887 Uiso 1.00 1 calc . . .
H(18) H 0.2293 0.7028 0.0374 0.0809 Uiso 1.00 1 calc . . .
H(19) H 0.0733 0.5497 0.1115 0.0635 Uiso 1.00 1 calc . . .
H(20) H 0.5289 0.3986 0.2118 0.0691 Uiso 1.00 1 calc . . .
H(21) H 0.5424 0.2252 0.2968 0.0749 Uiso 1.00 1 calc . . .
H(22) H 0.3575 0.0897 0.3560 0.0730 Uiso 1.00 1 calc . . .
H(23) H 0.1594 0.1240 0.3316 0.0628 Uiso 1.00 1 calc . . .
H(24) H -0.1231 0.4239 0.1872 0.0627 Uiso 1.00 1 calc . . .
H(25) H -0.2090 0.2835 0.1888 0.0627 Uiso 1.00 1 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1w) Ru N(1) 87.9(1) . . . yes
O(1w) Ru N(2) 87.4(1) . . . yes
O(1w) Ru N(3) 89.6(1) . . . yes
O(1w) Ru N(4) 97.7(1) . . . yes
O(1w) Ru N(5) 176.7(1) . . . yes
N(1) Ru N(2) 79.3(1) . . . yes
N(1) Ru N(3) 79.4(1) . . . yes
N(1) Ru N(4) 174.3(1) . . . yes
N(1) Ru N(5) 95.1(1) . . . yes
N(2) Ru N(3) 158.6(1) . . . yes
N(2) Ru N(4) 99.8(1) . . . yes
N(2) Ru N(5) 91.7(1) . . . yes
N(3) Ru N(4) 101.6(1) . . . yes
N(3) Ru N(5) 92.5(1) . . . yes
N(4) Ru N(5) 79.3(1) . . . yes
C(3) O(1) C(16) 117.9(3) . . . yes
Ru O(1w) H(24) 133.2 . . . no
Ru O(1w) H(25) 119.0 . . . no
H(24) O(1w) H(25) 106.9 . . . no
Ru N(1) C(1) 119.2(2) . . . yes
Ru N(1) C(5) 119.4(2) . . . yes
C(1) N(1) C(5) 121.3(3) . . . yes
Ru N(2) C(6) 113.5(2) . . . yes
Ru N(2) C(10) 127.3(3) . . . yes
C(6) N(2) C(10) 119.1(3) . . . yes
Ru N(3) C(11) 113.7(2) . . . yes
Ru N(3) C(15) 127.8(3) . . . yes
C(11) N(3) C(15) 118.5(3) . . . yes
Ru N(4) C(18) 114.9(2) . . . yes
Ru N(4) C(22) 127.3(3) . . . yes
C(18) N(4) C(22) 117.8(3) . . . yes
Ru N(5) C(23) 116.4(2) . . . yes
Ru N(5) C(27) 125.4(3) . . . yes
C(23) N(5) C(27) 118.2(3) . . . yes
O(2) N(6) O(3) 116.7(7) . . . yes
O(2) N(6) O(4) 116.0(7) . . . yes
O(3) N(6) O(4) 127.1(7) . . . yes
O(5) N(7) O(5) 104(1) . . 2_656 yes
O(5) N(7) O(6) 123(1) . . . yes
O(5) N(7) O(6) 130(1) 2_656 . . yes
O(7) N(8) O(8) 121(1) . . . yes
O(7) N(8) O(9) 117(1) . . . yes
O(8) N(8) O(9) 120(1) . . . yes
N(1) C(1) C(2) 121.1(3) . . . yes
N(1) C(1) C(6) 112.3(3) . . . yes
C(2) C(1) C(6) 126.5(3) . . . yes
C(1) C(2) C(3) 118.2(3) . . . yes
C(1) C(2) H(1) 121.0 . . . no
C(3) C(2) H(1) 120.8 . . . no
O(1) C(3) C(2) 123.4(4) . . . yes
O(1) C(3) C(4) 116.1(3) . . . yes
C(2) C(3) C(4) 120.5(3) . . . yes
C(3) C(4) C(5) 118.5(3) . . . yes
C(3) C(4) H(2) 120.6 . . . no
C(5) C(4) H(2) 120.9 . . . no
N(1) C(5) C(4) 120.3(3) . . . yes
N(1) C(5) C(11) 112.0(3) . . . yes
C(4) C(5) C(11) 127.7(3) . . . yes
N(2) C(6) C(1) 115.5(3) . . . yes
N(2) C(6) C(7) 121.2(3) . . . yes
C(1) C(6) C(7) 123.3(3) . . . yes
C(6) C(7) C(8) 118.8(4) . . . yes
C(6) C(7) H(3) 120.4 . . . no
C(8) C(7) H(3) 120.8 . . . no
C(7) C(8) C(9) 120.1(4) . . . yes
C(7) C(8) H(4) 119.5 . . . no
C(9) C(8) H(4) 120.3 . . . no
C(8) C(9) C(10) 118.9(4) . . . yes
C(8) C(9) H(5) 120.8 . . . no
C(10) C(9) H(5) 120.2 . . . no
N(2) C(10) C(9) 121.8(4) . . . yes
N(2) C(10) H(6) 118.8 . . . no
C(9) C(10) H(6) 119.3 . . . no
N(3) C(11) C(5) 115.4(3) . . . yes
N(3) C(11) C(12) 121.4(4) . . . yes
C(5) C(11) C(12) 123.2(3) . . . yes
C(11) C(12) C(13) 119.0(4) . . . yes
C(11) C(12) H(7) 119.7 . . . no
C(13) C(12) H(7) 121.3 . . . no
C(12) C(13) C(14) 119.0(4) . . . yes
C(12) C(13) H(8) 120.6 . . . no
C(14) C(13) H(8) 120.4 . . . no
C(13) C(14) C(15) 119.6(4) . . . yes
C(13) C(14) H(9) 119.2 . . . no
C(15) C(14) H(9) 121.1 . . . no
N(3) C(15) C(14) 122.4(4) . . . yes
N(3) C(15) H(10) 118.9 . . . no
C(14) C(15) H(10) 118.7 . . . no
O(1) C(16) C(17) 107.8(3) . . . yes
O(1) C(16) H(11) 110.6 . . . no
O(1) C(16) H(12) 110.5 . . . no
C(17) C(16) H(11) 109.6 . . . no
C(17) C(16) H(12) 110.2 . . . no
H(11) C(16) H(12) 108.2 . . . no
C(16) C(17) H(13) 109.9 . . . no
C(16) C(17) H(14) 110.5 . . . no
C(16) C(17) H(15) 109.5 . . . no
H(13) C(17) H(14) 109.0 . . . no
H(13) C(17) H(15) 108.9 . . . no
H(14) C(17) H(15) 109.0 . . . no
N(4) C(18) C(19) 122.4(4) . . . yes
N(4) C(18) C(23) 114.2(3) . . . yes
C(19) C(18) C(23) 123.4(4) . . . yes
C(18) C(19) C(20) 118.8(4) . . . yes
C(18) C(19) H(16) 120.0 . . . no
C(20) C(19) H(16) 121.2 . . . no
C(19) C(20) C(21) 119.6(4) . . . yes
C(19) C(20) H(17) 119.8 . . . no
C(21) C(20) H(17) 120.6 . . . no
C(20) C(21) C(22) 118.6(4) . . . yes
C(20) C(21) H(18) 121.9 . . . no
C(22) C(21) H(18) 119.5 . . . no
N(4) C(22) C(21) 122.8(4) . . . yes
N(4) C(22) H(19) 118.6 . . . no
C(21) C(22) H(19) 118.6 . . . no
N(5) C(23) C(18) 115.2(3) . . . yes
N(5) C(23) C(24) 121.4(4) . . . yes
C(18) C(23) C(24) 123.4(4) . . . yes
C(23) C(24) C(25) 118.9(4) . . . yes
C(23) C(24) H(20) 120.9 . . . no
C(25) C(24) H(20) 120.3 . . . no
C(24) C(25) C(26) 119.3(4) . . . yes
C(24) C(25) H(21) 120.4 . . . no
C(26) C(25) H(21) 120.3 . . . no
C(25) C(26) C(27) 119.3(4) . . . yes
C(25) C(26) H(22) 119.3 . . . no
C(27) C(26) H(22) 121.4 . . . no
N(5) C(27) C(26) 123.0(4) . . . yes
N(5) C(27) H(23) 117.9 . . . no
C(26) C(27) H(23) 119.1 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru O(1w) 2.135(3) . . yes
Ru N(1) 1.974(3) . . yes
Ru N(2) 2.075(3) . . yes
Ru N(3) 2.078(3) . . yes
Ru N(4) 2.082(3) . . yes
Ru N(5) 2.019(3) . . yes
O(1) C(3) 1.352(4) . . yes
O(1) C(16) 1.442(5) . . yes
O(1w) H(24) 0.842 . . no
O(1w) H(25) 0.991 . . no
O(2) N(6) 1.166(7) . . yes
O(3) N(6) 1.237(6) . . yes
O(4) N(6) 1.152(7) . . yes
O(5) N(7) 1.33(2) . . yes
O(5) N(7) 1.42(1) . 2_656 yes
O(6) N(7) 1.20(2) . . yes
O(7) N(8) 1.26(1) . . yes
O(8) N(8) 1.19(1) . . yes
O(9) N(8) 1.24(1) . . yes
N(1) C(1) 1.348(4) . . yes
N(1) C(5) 1.360(4) . . yes
N(2) C(6) 1.361(5) . . yes
N(2) C(10) 1.355(4) . . yes
N(3) C(11) 1.367(4) . . yes
N(3) C(15) 1.344(4) . . yes
N(4) C(18) 1.357(5) . . yes
N(4) C(22) 1.339(5) . . yes
N(5) C(23) 1.358(5) . . yes
N(5) C(27) 1.342(5) . . yes
N(7) N(7) 1.68(3) . 2_656 yes
C(1) C(2) 1.372(5) . . yes
C(1) C(6) 1.485(5) . . yes
C(2) C(3) 1.397(5) . . yes
C(2) H(1) 0.955 . . no
C(3) C(4) 1.396(5) . . yes
C(4) C(5) 1.378(5) . . yes
C(4) H(2) 0.953 . . no
C(5) C(11) 1.494(5) . . yes
C(6) C(7) 1.381(5) . . yes
C(7) C(8) 1.392(6) . . yes
C(7) H(3) 0.967 . . no
C(8) C(9) 1.370(7) . . yes
C(8) H(4) 0.956 . . no
C(9) C(10) 1.379(6) . . yes
C(9) H(5) 0.961 . . no
C(10) H(6) 0.962 . . no
C(11) C(12) 1.373(5) . . yes
C(12) C(13) 1.397(6) . . yes
C(12) H(7) 0.969 . . no
C(13) C(14) 1.371(7) . . yes
C(13) H(8) 0.953 . . no
C(14) C(15) 1.365(6) . . yes
C(14) H(9) 0.954 . . no
C(15) H(10) 0.965 . . no
C(16) C(17) 1.497(6) . . yes
C(16) H(11) 0.962 . . no
C(16) H(12) 0.953 . . no
C(17) H(13) 0.953 . . no
C(17) H(14) 0.952 . . no
C(17) H(15) 0.954 . . no
C(18) C(19) 1.386(6) . . yes
C(18) C(23) 1.483(5) . . yes
C(19) C(20) 1.377(7) . . yes
C(19) H(16) 0.957 . . no
C(20) C(21) 1.379(7) . . yes
C(20) H(17) 0.964 . . no
C(21) C(22) 1.391(6) . . yes
C(21) H(18) 0.960 . . no
C(22) H(19) 0.967 . . no
C(23) C(24) 1.391(5) . . yes
C(24) C(25) 1.395(7) . . yes
C(24) H(20) 0.970 . . no
C(25) C(26) 1.361(7) . . yes
C(25) H(21) 0.970 . . no
C(26) C(27) 1.375(6) . . yes
C(26) H(22) 0.959 . . no
C(27) H(23) 0.974 . . no
