#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302780.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_4302780
loop_
_publ_author_name
'Michael J. Rose'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
Photosensitization of Ruthenium Nitrosyls to Red Light with an
Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density
Functional Theory Studies on the Effects of O-, S- and Se-Substituted
Coordinated Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6904
_journal_page_last               6917
_journal_paper_doi               10.1021/ic900899j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H26 N6 O7 Ru Se'
_chemical_formula_weight         882.70
_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                 97.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7125(9)
_cell_length_b                   20.9291(18)
_cell_length_c                   15.3893(13)
_cell_measurement_reflns_used    41253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.39
_cell_volume                     3419.5(5)
_computing_cell_refinement       'Bruker SAINT v7.23'
_computing_data_collection       'Bruker APEX-II v2.0.2'
_computing_data_reduction        'Bruker SAINT v7.23'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 36.35
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Platinum-200'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41253
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.0723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                7423
_reflns_number_total             8482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900899j_si_002_3.cif
_cod_data_source_block           OMe-Seln
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302780
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
Ru1 Ru 0.516123(17) 0.196202(9) 0.583955(12) 0.01952(8) Uani 1 1 d . . .
Se1 Se 0.26240(3) 0.060822(16) 0.867396(18) 0.03562(10) Uani 1 1 d . . .
O1 O 0.5151(2) 0.30816(10) 0.80020(14) 0.0356(5) Uani 1 1 d . . .
O2 O 0.05850(19) 0.26734(11) 0.80739(15) 0.0383(5) Uani 1 1 d . . .
O3 O -0.04178(19) 0.17253(11) 0.70610(18) 0.0485(6) Uani 1 1 d . . .
O4 O 0.21420(17) 0.08477(9) 0.49160(12) 0.0276(4) Uani 1 1 d . . .
O5 O 0.4133(2) 0.27729(10) 0.43969(15) 0.0427(5) Uani 1 1 d . . .
O6 O 0.59995(16) 0.14024(8) 0.68055(11) 0.0240(4) Uani 1 1 d . . .
O7 O 0.0796(2) 0.01318(15) 1.15214(16) 0.0570(7) Uani 1 1 d . . .
N1 N 0.6718(2) 0.26053(10) 0.62012(14) 0.0232(4) Uani 1 1 d . . .
N2 N 0.4500(2) 0.24788(10) 0.67546(14) 0.0240(4) Uani 1 1 d . . .
N3 N 0.35067(19) 0.15150(10) 0.57918(13) 0.0224(4) Uani 1 1 d . . .
N4 N 0.54331(19) 0.11507(9) 0.49952(13) 0.0206(4) Uani 1 1 d . . .
N5 N 0.4579(2) 0.24503(10) 0.49644(14) 0.0240(4) Uani 1 1 d . . .
N6 N 0.5034(2) 0.08239(11) 1.01739(14) 0.0283(5) Uani 1 1 d . . .
C1 C 0.7725(2) 0.27616(12) 0.57759(17) 0.0238(5) Uani 1 1 d . . .
C2 C 0.7793(2) 0.25375(12) 0.49189(18) 0.0272(5) Uani 1 1 d . . .
H2A H 0.7146 0.2270 0.4636 0.033 Uiso 1 1 calc R . .
C3 C 0.8784(3) 0.27029(14) 0.44944(19) 0.0318(6) Uani 1 1 d . . .
H3A H 0.8819 0.2550 0.3917 0.038 Uiso 1 1 calc R . .
C4 C 0.9757(3) 0.30974(15) 0.4899(2) 0.0410(7) Uani 1 1 d . . .
H4A H 1.0455 0.3198 0.4603 0.049 Uiso 1 1 calc R . .
C5 C 0.9694(3) 0.33356(16) 0.5718(2) 0.0413(7) Uani 1 1 d . . .
H5A H 1.0348 0.3606 0.5985 0.050 Uiso 1 1 calc R . .
C6 C 0.8670(3) 0.31869(14) 0.61754(19) 0.0308(6) Uani 1 1 d . . .
C7 C 0.8523(3) 0.34585(14) 0.6994(2) 0.0349(6) Uani 1 1 d . . .
H7A H 0.9153 0.3733 0.7281 0.042 Uiso 1 1 calc R . .
C8 C 0.7468(3) 0.33241(13) 0.73714(19) 0.0315(6) Uani 1 1 d . . .
H8A H 0.7346 0.3516 0.7913 0.038 Uiso 1 1 calc R . .
C9 C 0.6564(2) 0.28989(13) 0.69507(17) 0.0258(5) Uani 1 1 d . . .
C10 C 0.5331(2) 0.28223(12) 0.73109(17) 0.0260(5) Uani 1 1 d . . .
C11 C 0.3242(2) 0.23234(12) 0.68505(17) 0.0239(5) Uani 1 1 d . . .
C12 C 0.2539(3) 0.26216(13) 0.74349(17) 0.0278(5) Uani 1 1 d . . .
H12A H 0.2891 0.2968 0.7784 0.033 Uiso 1 1 calc R . .
C13 C 0.1329(2) 0.24153(13) 0.75087(18) 0.0297(6) Uani 1 1 d . . .
C14 C 0.0802(3) 0.19082(14) 0.6991(2) 0.0328(6) Uani 1 1 d . . .
C15 C 0.1487(2) 0.16162(13) 0.63987(18) 0.0287(5) Uani 1 1 d . . .
H15A H 0.1124 0.1275 0.6044 0.034 Uiso 1 1 calc R . .
C16 C 0.2697(2) 0.18185(12) 0.63220(16) 0.0235(5) Uani 1 1 d . . .
C17 C 0.3180(2) 0.10860(11) 0.51495(15) 0.0216(5) Uani 1 1 d . . .
C18 C 0.4312(2) 0.08885(11) 0.47150(15) 0.0222(5) Uani 1 1 d . . .
C19 C 0.4148(3) 0.04168(12) 0.40637(16) 0.0259(5) Uani 1 1 d . . .
H19A H 0.3342 0.0233 0.3892 0.031 Uiso 1 1 calc R . .
C20 C 0.5157(3) 0.02259(12) 0.36800(17) 0.0280(5) Uani 1 1 d . . .
H20A H 0.5047 -0.0065 0.3202 0.034 Uiso 1 1 calc R . .
C21 C 0.6372(2) 0.04609(12) 0.39931(16) 0.0237(5) Uani 1 1 d . . .
C22 C 0.7478(3) 0.02493(13) 0.36638(18) 0.0304(6) Uani 1 1 d . . .
H22A H 0.7408 -0.0033 0.3176 0.037 Uiso 1 1 calc R . .
C23 C 0.8640(3) 0.04464(13) 0.40406(19) 0.0314(6) Uani 1 1 d . . .
H23A H 0.9374 0.0308 0.3811 0.038 Uiso 1 1 calc R . .
C24 C 0.8743(3) 0.08572(13) 0.47742(18) 0.0302(6) Uani 1 1 d . . .
H24A H 0.9556 0.0975 0.5052 0.036 Uiso 1 1 calc R . .
C25 C 0.7703(2) 0.10909(12) 0.50956(17) 0.0259(5) Uani 1 1 d . . .
H25A H 0.7795 0.1374 0.5583 0.031 Uiso 1 1 calc R . .
C26 C 0.6487(2) 0.09072(11) 0.46952(15) 0.0221(5) Uani 1 1 d . . .
C27 C 0.1135(3) 0.31662(17) 0.8641(2) 0.0441(8) Uani 1 1 d . . .
H27A H 0.0511 0.3326 0.8999 0.066 Uiso 1 1 calc R . .
H27B H 0.1409 0.3517 0.8289 0.066 Uiso 1 1 calc R . .
H27C H 0.1862 0.2995 0.9024 0.066 Uiso 1 1 calc R . .
C28 C -0.0569(3) 0.10688(18) 0.7258(2) 0.0485(8) Uani 1 1 d . . .
H28A H -0.1462 0.0953 0.7135 0.073 Uiso 1 1 calc R . .
H28B H -0.0268 0.0992 0.7878 0.073 Uiso 1 1 calc R . .
H28C H -0.0082 0.0808 0.6895 0.073 Uiso 1 1 calc R . .
C29 C 0.5714(2) 0.12545(11) 0.75951(16) 0.0234(5) Uani 1 1 d . . .
C30 C 0.4522(2) 0.10349(11) 0.77351(16) 0.0227(5) Uani 1 1 d . . .
H30A H 0.3875 0.0995 0.7252 0.027 Uiso 1 1 calc R . .
C31 C 0.4275(2) 0.08746(12) 0.85714(16) 0.0236(5) Uani 1 1 d . . .
C32 C 0.2771(3) 0.05116(13) 0.98920(17) 0.0281(5) Uani 1 1 d . . .
C33 C 0.1738(3) 0.03214(16) 1.0247(2) 0.0371(6) Uani 1 1 d . . .
H33A H 0.0991 0.0212 0.9872 0.045 Uiso 1 1 calc R . .
C34 C 0.1753(3) 0.02816(17) 1.1193(2) 0.0417(7) Uani 1 1 d . . .
C35 C 0.2930(3) 0.04453(17) 1.1721(2) 0.0428(7) Uani 1 1 d . . .
H35A H 0.2971 0.0431 1.2341 0.051 Uiso 1 1 calc R . .
C36 C 0.3964(3) 0.06164(15) 1.13752(19) 0.0369(6) Uani 1 1 d . . .
H36A H 0.4713 0.0712 1.1756 0.044 Uiso 1 1 calc R . .
C37 C 0.3969(3) 0.06592(12) 1.04303(17) 0.0284(5) Uani 1 1 d . . .
C38 C 0.5208(3) 0.09199(12) 0.93068(16) 0.0248(5) Uani 1 1 d . . .
C39 C 0.6405(3) 0.11230(13) 0.91484(18) 0.0283(5) Uani 1 1 d . . .
H39A H 0.7064 0.1145 0.9626 0.034 Uiso 1 1 calc R . .
C40 C 0.6659(2) 0.12914(13) 0.83285(17) 0.0270(5) Uani 1 1 d . . .
H40A H 0.7479 0.1435 0.8253 0.032 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.5250 2.5554 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2090 0.9825 '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 95.99(9) . . ?
N5 Ru1 N3 91.25(9) . . ?
N2 Ru1 N3 83.24(8) . . ?
N5 Ru1 O6 174.32(8) . . ?
N2 Ru1 O6 87.66(8) . . ?
N3 Ru1 O6 93.50(8) . . ?
N5 Ru1 N1 91.04(9) . . ?
N2 Ru1 N1 79.24(8) . . ?
N3 Ru1 N1 162.47(8) . . ?
O6 Ru1 N1 85.35(8) . . ?
N5 Ru1 N4 93.37(8) . . ?
N2 Ru1 N4 159.68(8) . . ?
N3 Ru1 N4 78.56(8) . . ?
O6 Ru1 N4 84.54(7) . . ?
N1 Ru1 N4 118.64(8) . . ?
C32 Se1 C31 99.32(11) . . ?
C13 O2 C27 116.5(2) . . ?
C14 O3 C28 114.9(2) . . ?
C29 O6 Ru1 132.71(16) . . ?
C9 N1 C1 119.8(2) . . ?
C9 N1 Ru1 109.22(16) . . ?
C1 N1 Ru1 130.89(17) . . ?
C10 N2 C11 127.7(2) . . ?
C10 N2 Ru1 118.13(17) . . ?
C11 N2 Ru1 112.64(16) . . ?
C17 N3 C16 127.0(2) . . ?
C17 N3 Ru1 118.83(16) . . ?
C16 N3 Ru1 112.14(16) . . ?
C18 N4 C26 118.8(2) . . ?
C18 N4 Ru1 109.01(16) . . ?
C26 N4 Ru1 132.08(16) . . ?
O5 N5 Ru1 176.6(2) . . ?
C37 N6 C38 124.4(2) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 C6 120.1(2) . . ?
C2 C1 C6 119.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 C1 118.7(3) . . ?
C5 C6 C1 118.4(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
N1 C9 C8 122.1(2) . . ?
N1 C9 C10 118.9(2) . . ?
C8 C9 C10 118.7(2) . . ?
O1 C10 N2 127.8(2) . . ?
O1 C10 C9 121.1(2) . . ?
N2 C10 C9 111.0(2) . . ?
C12 C11 C16 119.2(2) . . ?
C12 C11 N2 124.7(2) . . ?
C16 C11 N2 116.1(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O2 C13 C12 124.1(2) . . ?
O2 C13 C14 115.9(2) . . ?
C12 C13 C14 120.1(2) . . ?
O3 C14 C15 121.3(3) . . ?
O3 C14 C13 118.7(3) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 N3 124.3(2) . . ?
C11 C16 N3 115.4(2) . . ?
O4 C17 N3 128.5(2) . . ?
O4 C17 C18 120.4(2) . . ?
N3 C17 C18 111.1(2) . . ?
N4 C18 C19 122.7(2) . . ?
N4 C18 C17 118.8(2) . . ?
C19 C18 C17 118.4(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C26 118.1(2) . . ?
C20 C21 C22 122.9(2) . . ?
C26 C21 C22 119.0(2) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
N4 C26 C25 120.1(2) . . ?
N4 C26 C21 120.5(2) . . ?
C25 C26 C21 119.4(2) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 C30 122.9(2) . . ?
O6 C29 C40 119.4(2) . . ?
C30 C29 C40 117.7(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C38 121.6(2) . . ?
C30 C31 Se1 116.57(18) . . ?
C38 C31 Se1 121.78(19) . . ?
C33 C32 C37 122.3(3) . . ?
C33 C32 Se1 118.1(2) . . ?
C37 C32 Se1 119.60(19) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
O7 C34 C35 122.4(3) . . ?
O7 C34 C33 121.4(3) . . ?
C35 C34 C33 116.1(3) . . ?
C36 C35 C34 123.0(3) . . ?
C36 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
N6 C37 C36 116.0(3) . . ?
N6 C37 C32 128.4(2) . . ?
C36 C37 C32 115.6(3) . . ?
N6 C38 C39 117.0(2) . . ?
N6 C38 C31 126.2(2) . . ?
C39 C38 C31 116.6(2) . . ?
C40 C39 C38 122.4(2) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
C39 C40 C29 120.8(2) . . ?
C39 C40 H40A 119.6 . . ?
C29 C40 H40A 119.6 . . ?
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 1.739(2) . ?
Ru1 N2 1.980(2) . ?
Ru1 N3 1.997(2) . ?
Ru1 O6 2.0081(18) . ?
Ru1 N1 2.158(2) . ?
Ru1 N4 2.181(2) . ?
Se1 C32 1.871(3) . ?
Se1 C31 1.881(2) . ?
O1 C10 1.232(3) . ?
O2 C13 1.367(3) . ?
O2 C27 1.427(4) . ?
O3 C14 1.379(3) . ?
O3 C28 1.421(4) . ?
O4 C17 1.227(3) . ?
O5 N5 1.155(3) . ?
O6 C29 1.328(3) . ?
O7 C34 1.243(4) . ?
N1 C9 1.337(3) . ?
N1 C1 1.373(3) . ?
N2 C10 1.356(3) . ?
N2 C11 1.413(3) . ?
N3 C17 1.347(3) . ?
N3 C16 1.418(3) . ?
N4 C18 1.339(3) . ?
N4 C26 1.374(3) . ?
N6 C37 1.303(4) . ?
N6 C38 1.386(3) . ?
C1 C2 1.411(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.363(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.410(4) . ?
C7 C8 1.367(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.507(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.412(3) . ?
C12 C13 1.384(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C17 C18 1.518(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.359(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.414(4) . ?
C20 H20A 0.9500 . ?
C21 C26 1.421(3) . ?
C21 C22 1.420(4) . ?
C22 C23 1.365(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.412(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.368(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.418(3) . ?
C25 H25A 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 . ?
C29 C30 1.401(3) . ?
C29 C40 1.414(4) . ?
C30 C31 1.389(3) . ?
C30 H30A 0.9500 . ?
C31 C38 1.410(3) . ?
C32 C33 1.357(4) . ?
C32 C37 1.465(4) . ?
C33 C34 1.455(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.447(5) . ?
C35 C36 1.339(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.458(4) . ?
C36 H36A 0.9500 . ?
C38 C39 1.403(4) . ?
C39 C40 1.372(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
