#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311233.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_4311233
loop_
_publ_author_name
'Apurba K. Patra'
'Michael J. Rose'
'Karen A. Murphy'
'Marilyn M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
 Photolabile Ruthenium Nitrosyls with Planar Dicarboxamide Tetradentate N4
 Ligands: Effects of In-Plane and Axial Ligand Strength on NO Release
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4487
_journal_page_last               4495
_journal_paper_doi               10.1021/ic040030t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C31 H27 Cl N6 O4 Ru'
_chemical_formula_weight         684.11
_chemical_name_common            '[(Me2bqb)Ru(NO)Cl].DMF'
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.395(2)
_cell_angle_beta                 90.090(2)
_cell_angle_gamma                91.813(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4257(7)
_cell_length_b                   12.8471(10)
_cell_length_c                   12.8518(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.2
_cell_volume                     1416.43(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19167
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+1.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                7067
_reflns_number_total             8115
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic040030t_4.cif
_cod_data_source_block           mn1581
_cod_database_code               4311233
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 0.174956(16) 0.236189(14) 0.261447(13) 0.02480(5) Uani 1 1 d . . .
Cl1 Cl 0.36313(6) 0.15629(4) 0.32220(5) 0.03230(11) Uani 1 1 d . . .
O1 O 0.04987(16) 0.43615(14) 0.58660(13) 0.0355(3) Uani 1 1 d . . .
O2 O 0.0619(3) -0.10391(16) 0.10501(18) 0.0628(6) Uani 1 1 d . . .
O3 O -0.0363(2) 0.33647(18) 0.17216(18) 0.0537(5) Uani 1 1 d . . .
N1 N 0.08592(18) 0.28194(15) 0.41397(15) 0.0274(3) Uani 1 1 d . . .
N2 N 0.0691(2) 0.08843(16) 0.22638(16) 0.0317(4) Uani 1 1 d . . .
N3 N 0.28696(17) 0.39682(14) 0.35948(14) 0.0246(3) Uani 1 1 d . . .
N4 N 0.24134(19) 0.13502(16) 0.08649(15) 0.0297(4) Uani 1 1 d . . .
N5 N 0.04650(19) 0.29767(16) 0.20971(15) 0.0306(4) Uani 1 1 d . . .
C1 C -0.0074(2) 0.19495(18) 0.41839(18) 0.0285(4) Uani 1 1 d . . .
C2 C -0.0877(2) 0.2046(2) 0.5131(2) 0.0340(5) Uani 1 1 d . . .
H2 H -0.0860 0.2751 0.5789 0.041 Uiso 1 1 calc R . .
C3 C -0.1704(2) 0.1123(2) 0.5126(2) 0.0369(5) Uani 1 1 d . . .
C4 C -0.1736(2) 0.0085(2) 0.4159(2) 0.0381(5) Uani 1 1 d . . .
C5 C -0.0975(2) -0.0005(2) 0.3201(2) 0.0363(5) Uani 1 1 d . . .
H5 H -0.1024 -0.0705 0.2536 0.044 Uiso 1 1 calc R . .
C6 C -0.0139(2) 0.09109(19) 0.31948(19) 0.0309(4) Uani 1 1 d . . .
C7 C 0.1063(2) 0.38992(18) 0.49299(17) 0.0274(4) Uani 1 1 d . . .
C8 C 0.2187(2) 0.45417(17) 0.45658(17) 0.0260(4) Uani 1 1 d . . .
C9 C 0.2528(2) 0.56873(18) 0.52873(19) 0.0316(4) Uani 1 1 d . . .
H9 H 0.2014 0.6068 0.5968 0.038 Uiso 1 1 calc R . .
C10 C 0.3608(2) 0.62486(19) 0.4998(2) 0.0341(5) Uani 1 1 d . . .
H10 H 0.3805 0.7039 0.5447 0.041 Uiso 1 1 calc R . .
C11 C 0.4424(2) 0.56505(19) 0.40348(19) 0.0309(4) Uani 1 1 d . . .
C12 C 0.5626(3) 0.6147(2) 0.3723(2) 0.0416(6) Uani 1 1 d . . .
H12 H 0.5868 0.6935 0.4146 0.050 Uiso 1 1 calc R . .
C13 C 0.6434(3) 0.5507(3) 0.2827(2) 0.0490(7) Uani 1 1 d . . .
H13 H 0.7218 0.5856 0.2615 0.059 Uiso 1 1 calc R . .
C14 C 0.6121(3) 0.4334(3) 0.2209(2) 0.0437(6) Uani 1 1 d . . .
H14 H 0.6720 0.3892 0.1604 0.052 Uiso 1 1 calc R . .
C15 C 0.4960(2) 0.3820(2) 0.24689(19) 0.0327(4) Uani 1 1 d . . .
H15 H 0.4762 0.3024 0.2051 0.039 Uiso 1 1 calc R . .
C16 C 0.4064(2) 0.44746(18) 0.33554(17) 0.0267(4) Uani 1 1 d . . .
C17 C 0.1045(3) -0.0041(2) 0.1340(2) 0.0393(5) Uani 1 1 d . . .
C18 C 0.2060(3) 0.0252(2) 0.05783(19) 0.0352(5) Uani 1 1 d . . .
C19 C 0.2547(3) -0.0635(2) -0.0416(2) 0.0437(6) Uani 1 1 d . . .
H19 H 0.2284 -0.1409 -0.0585 0.052 Uiso 1 1 calc R . .
C20 C 0.3404(3) -0.0371(2) -0.1137(2) 0.0439(6) Uani 1 1 d . . .
H20 H 0.3799 -0.0963 -0.1782 0.053 Uiso 1 1 calc R . .
C21 C 0.3697(3) 0.0784(2) -0.09160(19) 0.0358(5) Uani 1 1 d . . .
C22 C 0.4483(3) 0.1125(2) -0.1671(2) 0.0440(6) Uani 1 1 d . . .
H22 H 0.4905 0.0563 -0.2324 0.053 Uiso 1 1 calc R . .
C23 C 0.4638(3) 0.2249(2) -0.1468(2) 0.0446(6) Uani 1 1 d . . .
H23 H 0.5164 0.2466 -0.1981 0.054 Uiso 1 1 calc R . .
C24 C 0.4026(3) 0.3088(2) -0.0504(2) 0.0394(5) Uani 1 1 d . . .
H24 H 0.4118 0.3869 -0.0382 0.047 Uiso 1 1 calc R . .
C25 C 0.3294(2) 0.2794(2) 0.02638(19) 0.0341(4) Uani 1 1 d . . .
H25 H 0.2893 0.3372 0.0917 0.041 Uiso 1 1 calc R . .
C26 C 0.3139(2) 0.16450(19) 0.00867(17) 0.0301(4) Uani 1 1 d . . .
C27 C -0.2552(3) 0.1269(3) 0.6173(3) 0.0546(7) Uani 1 1 d . . .
H27A H -0.2238 0.0727 0.6476 0.082 Uiso 1 1 calc R . .
H27B H -0.3562 0.1123 0.5966 0.082 Uiso 1 1 calc R . .
H27C H -0.2404 0.2052 0.6757 0.082 Uiso 1 1 calc R . .
C28 C -0.2569(3) -0.0948(3) 0.4142(3) 0.0502(7) Uani 1 1 d . . .
H28A H -0.2452 -0.1596 0.3403 0.075 Uiso 1 1 calc R . .
H28B H -0.3576 -0.0774 0.4258 0.075 Uiso 1 1 calc R . .
H28C H -0.2216 -0.1144 0.4754 0.075 Uiso 1 1 calc R . .
O4 O 0.2155(4) 0.5188(3) 0.1971(3) 0.0766(12) Uiso 0.60 1 d PG A 1
N6 N 0.0820(3) 0.6140(2) 0.1192(2) 0.0405(9) Uiso 0.60 1 d PG A 1
C29 C 0.1947(4) 0.6245(5) 0.0466(4) 0.0543(12) Uiso 0.60 1 d PG A 1
H29A H 0.1604 0.6653 0.0023 0.081 Uiso 0.60 1 calc PR A 1
H29B H 0.2234 0.5481 -0.0057 0.081 Uiso 0.60 1 calc PR A 1
H29C H 0.2763 0.6670 0.0942 0.081 Uiso 0.60 1 calc PR A 1
C30 C -0.0548(3) 0.6605(4) 0.1150(4) 0.0597(13) Uiso 0.60 1 d PG A 1
H30A H -0.0519 0.6959 0.0605 0.090 Uiso 0.60 1 calc PR A 1
H30B H -0.0772 0.7181 0.1910 0.090 Uiso 0.60 1 calc PR A 1
H30C H -0.1280 0.5988 0.0906 0.090 Uiso 0.60 1 calc PR A 1
C31 C 0.1043(3) 0.5615(2) 0.1872(2) 0.0461(10) Uiso 0.60 1 d PG A 1
H31 H 0.0270 0.5564 0.2325 0.055 Uiso 0.60 1 calc PR A 1
O4B O 0.3033(4) 0.5398(4) 0.1641(5) 0.0695(16) Uiso 0.40 1 d PG B 2
N6B N 0.1076(4) 0.6295(3) 0.1433(3) 0.0373(12) Uiso 0.40 1 d PG B 2
C29B C 0.1623(7) 0.6466(7) 0.0456(6) 0.061(2) Uiso 0.40 1 d PG B 2
H29D H 0.0924 0.6864 0.0201 0.092 Uiso 0.40 1 calc PR B 2
H29E H 0.1802 0.5723 -0.0167 0.092 Uiso 0.40 1 calc PR B 2
H29F H 0.2510 0.6928 0.0676 0.092 Uiso 0.40 1 calc PR B 2
C30B C -0.0321(5) 0.6690(6) 0.1849(6) 0.069(2) Uiso 0.40 1 d PG B 2
H30D H -0.0729 0.7054 0.1386 0.104 Uiso 0.40 1 calc PR B 2
H30E H -0.0244 0.7246 0.2648 0.104 Uiso 0.40 1 calc PR B 2
H30F H -0.0935 0.6039 0.1793 0.104 Uiso 0.40 1 calc PR B 2
C31B C 0.1844(4) 0.5770(4) 0.1926(3) 0.0454(14) Uiso 0.40 1 d PG B 2
H31B H 0.1436 0.5674 0.2557 0.054 Uiso 0.40 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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
N5 Ru1 N2 96.88(8) . . ?
N5 Ru1 N1 94.21(8) . . ?
N2 Ru1 N1 83.43(7) . . ?
N5 Ru1 N3 94.18(7) . . ?
N2 Ru1 N3 159.49(7) . . ?
N1 Ru1 N3 78.58(7) . . ?
N5 Ru1 N4 89.72(8) . . ?
N2 Ru1 N4 78.82(7) . . ?
N1 Ru1 N4 162.16(7) . . ?
N3 Ru1 N4 118.53(6) . . ?
N5 Ru1 Cl1 175.26(6) . . ?
N2 Ru1 Cl1 86.05(6) . . ?
N1 Ru1 Cl1 89.81(5) . . ?
N3 Ru1 Cl1 84.15(5) . . ?
N4 Ru1 Cl1 87.19(5) . . ?
C7 N1 C1 128.07(17) . . ?
C7 N1 Ru1 119.21(13) . . ?
C1 N1 Ru1 112.27(13) . . ?
C17 N2 C6 127.22(19) . . ?
C17 N2 Ru1 118.80(15) . . ?
C6 N2 Ru1 112.35(14) . . ?
C8 N3 C16 118.70(17) . . ?
C8 N3 Ru1 109.89(12) . . ?
C16 N3 Ru1 131.33(14) . . ?
C18 N4 C26 118.69(19) . . ?
C18 N4 Ru1 109.21(14) . . ?
C26 N4 Ru1 132.05(15) . . ?
O3 N5 Ru1 177.77(19) . . ?
C2 C1 C6 119.20(19) . . ?
C2 C1 N1 124.8(2) . . ?
C6 C1 N1 115.94(17) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C27 119.1(2) . . ?
C4 C3 C27 121.2(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C28 119.4(2) . . ?
C3 C4 C28 121.1(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 N2 125.0(2) . . ?
C1 C6 N2 115.89(18) . . ?
O1 C7 N1 128.26(19) . . ?
O1 C7 C8 120.32(19) . . ?
N1 C7 C8 111.36(17) . . ?
N3 C8 C9 122.81(18) . . ?
N3 C8 C7 118.05(18) . . ?
C9 C8 C7 119.02(18) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 123.2(2) . . ?
C10 C11 C16 118.66(19) . . ?
C12 C11 C16 118.1(2) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N3 C16 C15 119.92(19) . . ?
N3 C16 C11 120.19(19) . . ?
C15 C16 C11 119.83(18) . . ?
O2 C17 N2 128.1(2) . . ?
O2 C17 C18 119.5(2) . . ?
N2 C17 C18 112.37(19) . . ?
N4 C18 C19 122.8(2) . . ?
N4 C18 C17 118.2(2) . . ?
C19 C18 C17 118.9(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 122.9(2) . . ?
C20 C21 C26 118.5(2) . . ?
C22 C21 C26 118.6(2) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N4 C26 C25 120.15(19) . . ?
N4 C26 C21 120.4(2) . . ?
C25 C26 C21 119.5(2) . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 N6 C30 120.7 . . ?
C31 N6 C29 120.2 . . ?
C30 N6 C29 119.1 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 N6 126.0 . . ?
O4 C31 H31 117.0 . . ?
N6 C31 H31 117.0 . . ?
C31B N6B C30B 120.7 . . ?
C31B N6B C29B 120.2 . . ?
C30B N6B C29B 119.1 . . ?
N6B C29B H29D 109.5 . . ?
N6B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
N6B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N6B C30B H30D 109.5 . . ?
N6B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
N6B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O4B C31B N6B 126.0 . . ?
O4B C31B H31B 117.0 . . ?
N6B C31B H31B 117.0 . . ?
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 N5 1.7389(19) . ?
Ru1 N2 1.9936(17) . ?
Ru1 N1 1.9941(17) . ?
Ru1 N3 2.1611(17) . ?
Ru1 N4 2.1859(18) . ?
Ru1 Cl1 2.3627(6) . ?
O1 C7 1.231(2) . ?
O2 C17 1.232(3) . ?
O3 N5 1.146(3) . ?
N1 C7 1.346(3) . ?
N1 C1 1.420(2) . ?
N2 C17 1.340(3) . ?
N2 C6 1.420(3) . ?
N3 C8 1.337(3) . ?
N3 C16 1.381(2) . ?
N4 C18 1.333(3) . ?
N4 C26 1.382(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(4) . ?
C3 C27 1.514(3) . ?
C4 C5 1.391(3) . ?
C4 C28 1.513(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.513(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.368(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(3) . ?
C11 C16 1.427(3) . ?
C12 C13 1.357(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.516(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.368(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(3) . ?
C21 C26 1.422(3) . ?
C22 C23 1.360(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O4 C31 1.2286 . ?
N6 C31 1.3274 . ?
N6 C30 1.4484 . ?
N6 C29 1.4538 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
O4B C31B 1.2286 . ?
N6B C31B 1.3273 . ?
N6B C30B 1.4485 . ?
N6B C29B 1.4539 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31B 0.9500 . ?
