#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013154.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_7013154
loop_
_publ_author_name
'Yip, Ka-Lai'
'Yu, Wing-Yiu'
'Chan, Pui-Ming'
'Zhu, Nian-Yong'
'Che, Chi-Ming'
_publ_section_title
;
 Nitrido-ruthenium(vi) and -osmium(vi) complexes of multianionic
 chelating (N, O) ligands. Reactions with nucleophiles, electrophiles
 and oxidizing agentsElectronic supplementary information (ESI)
 available: Fig. S1?S6. See http://www.rsc.org/suppdata/dt/b3/b304920p/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3556
_journal_paper_doi               10.1039/b304920p
_journal_year                    2003
_chemical_formula_moiety         'C47 H49 Cl N3 O4 Ru'
_chemical_formula_sum            'C47 H49 Cl N3 O4 Ru'
_chemical_formula_weight         856.41
_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                100.42(3)
_cell_angle_beta                 106.97(3)
_cell_angle_gamma                107.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.239(2)
_cell_length_b                   13.922(3)
_cell_length_c                   16.454(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2047.8(10)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9853
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0455
_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)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3929
_reflns_number_total             5588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304920p.txt
_cod_data_source_block           mar342
_cod_original_cell_volume        2047.8(7)
_cod_database_code               7013154
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 0.26190(4) 0.35916(3) 0.67361(3) 0.04183(18) Uani 1 1 d . . .
Cl1 Cl 0.44215(13) 0.29618(10) 0.64440(9) 0.0514(4) Uani 1 1 d . . .
O1 O 0.1030(3) 0.2456(2) 0.5678(2) 0.0441(8) Uani 1 1 d . . .
O2 O 0.4056(3) 0.4661(3) 0.7869(2) 0.0481(9) Uani 1 1 d . . .
O4 O 0.2239(8) 0.8928(6) 0.2101(5) 0.176(3) Uani 1 1 d . . .
N1 N 0.3010(4) 0.4645(3) 0.6002(3) 0.0405(10) Uani 1 1 d . . .
N2 N 0.2356(4) 0.2502(3) 0.7467(3) 0.0446(10) Uani 1 1 d . . .
N3 N 0.0925(4) 0.3979(4) 0.7042(3) 0.0504(11) Uani 1 1 d . . .
C1 C 0.0245(5) 0.2585(4) 0.4871(3) 0.0412(12) Uani 1 1 d . . .
C2 C 0.0426(5) 0.3736(4) 0.4976(3) 0.0438(13) Uani 1 1 d . . .
H2A H -0.0206 0.3778 0.4426 0.053 Uiso 1 1 calc R . .
H2B H 0.0080 0.3961 0.5439 0.053 Uiso 1 1 calc R . .
C3 C 0.1966(5) 0.4501(4) 0.5200(4) 0.0443(13) Uani 1 1 d . . .
C4 C 0.2293(6) 0.5047(4) 0.4630(4) 0.0515(14) Uani 1 1 d . . .
H4 H 0.1573 0.4918 0.4081 0.062 Uiso 1 1 calc R . .
C5 C 0.3681(6) 0.5787(4) 0.4859(4) 0.0568(15) Uani 1 1 d . . .
H5 H 0.3913 0.6157 0.4471 0.068 Uiso 1 1 calc R . .
C6 C 0.4715(6) 0.5964(4) 0.5682(4) 0.0518(14) Uani 1 1 d . . .
H6 H 0.5653 0.6471 0.5860 0.062 Uiso 1 1 calc R . .
C7 C 0.4362(5) 0.5390(4) 0.6243(3) 0.0420(12) Uani 1 1 d . . .
C8 C 0.5547(5) 0.5550(4) 0.7111(3) 0.0454(13) Uani 1 1 d . . .
H8A H 0.6354 0.6201 0.7227 0.054 Uiso 1 1 calc R . .
H8B H 0.5911 0.4985 0.7028 0.054 Uiso 1 1 calc R . .
C9 C 0.5169(5) 0.5596(4) 0.7953(3) 0.0461(13) Uani 1 1 d . . .
C10 C -0.1376(5) 0.1865(4) 0.4621(3) 0.0420(12) Uani 1 1 d . . .
C11 C -0.1699(6) 0.0845(5) 0.4633(4) 0.0646(17) Uani 1 1 d . . .
H11 H -0.0937 0.0597 0.4775 0.078 Uiso 1 1 calc R . .
C12 C -0.3105(6) 0.0173(5) 0.4445(4) 0.0689(17) Uani 1 1 d . . .
H12 H -0.3284 -0.0515 0.4466 0.083 Uiso 1 1 calc R . .
C13 C -0.4246(6) 0.0519(5) 0.4226(5) 0.0742(19) Uani 1 1 d . . .
H13 H -0.5206 0.0072 0.4098 0.089 Uiso 1 1 calc R . .
C14 C -0.3947(7) 0.1520(6) 0.4200(6) 0.102(3) Uani 1 1 d . . .
H14 H -0.4710 0.1766 0.4055 0.122 Uiso 1 1 calc R . .
C15 C -0.2516(6) 0.2193(5) 0.4387(5) 0.079(2) Uani 1 1 d . . .
H15 H -0.2340 0.2876 0.4351 0.095 Uiso 1 1 calc R . .
C16 C 0.0751(5) 0.2195(4) 0.4126(4) 0.0445(13) Uani 1 1 d . . .
C17 C 0.0208(7) 0.2326(5) 0.3291(4) 0.0634(16) Uani 1 1 d . . .
H17 H -0.0444 0.2674 0.3191 0.076 Uiso 1 1 calc R . .
C18 C 0.0618(8) 0.1951(5) 0.2610(5) 0.080(2) Uani 1 1 d . . .
H18 H 0.0236 0.2043 0.2056 0.096 Uiso 1 1 calc R . .
C19 C 0.1572(8) 0.1449(6) 0.2741(5) 0.084(2) Uani 1 1 d . . .
H19 H 0.1859 0.1204 0.2284 0.100 Uiso 1 1 calc R . .
C20 C 0.2117(6) 0.1304(5) 0.3561(5) 0.080(2) Uani 1 1 d . . .
H20 H 0.2754 0.0943 0.3650 0.096 Uiso 1 1 calc R . .
C21 C 0.1729(6) 0.1687(4) 0.4257(4) 0.0567(15) Uani 1 1 d . . .
H21 H 0.2128 0.1601 0.4811 0.068 Uiso 1 1 calc R . .
C22 C 0.6592(5) 0.5736(4) 0.8706(4) 0.0508(14) Uani 1 1 d . . .
C23 C 0.6648(6) 0.4972(5) 0.9130(4) 0.0699(18) Uani 1 1 d . . .
H23 H 0.5830 0.4354 0.8957 0.084 Uiso 1 1 calc R . .
C24 C 0.7938(8) 0.5131(6) 0.9819(5) 0.086(2) Uani 1 1 d . . .
H24 H 0.7959 0.4619 1.0111 0.103 Uiso 1 1 calc R . .
C25 C 0.9158(8) 0.6005(7) 1.0077(5) 0.087(2) Uani 1 1 d . . .
H25 H 1.0007 0.6092 1.0538 0.105 Uiso 1 1 calc R . .
C26 C 0.9129(7) 0.6767(6) 0.9649(5) 0.084(2) Uani 1 1 d . . .
H26 H 0.9969 0.7366 0.9813 0.101 Uiso 1 1 calc R . .
C27 C 0.7841(6) 0.6641(5) 0.8970(4) 0.0709(18) Uani 1 1 d . . .
H27 H 0.7819 0.7165 0.8693 0.085 Uiso 1 1 calc R . .
C28 C 0.4709(6) 0.6518(4) 0.8227(4) 0.0560(15) Uani 1 1 d . . .
C29 C 0.4355(7) 0.6622(5) 0.8983(4) 0.080(2) Uani 1 1 d . . .
H29 H 0.4454 0.6159 0.9318 0.097 Uiso 1 1 calc R . .
C30 C 0.3864(9) 0.7395(7) 0.9244(6) 0.105(3) Uani 1 1 d . . .
H30 H 0.3623 0.7444 0.9750 0.126 Uiso 1 1 calc R . .
C31 C 0.3723(11) 0.8089(7) 0.8776(7) 0.126(4) Uani 1 1 d . . .
H31 H 0.3395 0.8614 0.8962 0.151 Uiso 1 1 calc R . .
C32 C 0.4066(10) 0.8014(6) 0.8027(6) 0.116(3) Uani 1 1 d . . .
H32 H 0.3954 0.8478 0.7694 0.139 Uiso 1 1 calc R . .
C33 C 0.4582(8) 0.7235(5) 0.7771(5) 0.085(2) Uani 1 1 d . . .
H33 H 0.4849 0.7201 0.7275 0.102 Uiso 1 1 calc R . .
C34 C 0.2529(8) 0.2811(5) 0.8357(4) 0.082(2) Uani 1 1 d . . .
H34 H 0.2697 0.3501 0.8646 0.098 Uiso 1 1 calc R . .
C35 C 0.2432(10) 0.1997(7) 0.8818(5) 0.108(3) Uani 1 1 d . . .
H35 H 0.2739 0.2201 0.9435 0.130 Uiso 1 1 calc R . .
C36 C 0.1942(11) 0.1024(5) 0.8401(5) 0.122(4) Uani 1 1 d . . .
H36 H 0.1680 0.0527 0.8693 0.146 Uiso 1 1 calc R . .
C37 C 0.1799(8) 0.0710(5) 0.7581(6) 0.095(2) Uani 1 1 d . . .
H37 H 0.1684 0.0020 0.7332 0.114 Uiso 1 1 calc R . .
C38 C 0.1821(7) 0.1444(5) 0.7043(4) 0.0688(17) Uani 1 1 d . . .
H38 H 0.1479 0.1197 0.6426 0.083 Uiso 1 1 calc R . .
C39 C -0.0353(6) 0.3213(5) 0.6869(4) 0.0651(17) Uani 1 1 d . . .
H39 H -0.0505 0.2529 0.6576 0.078 Uiso 1 1 calc R . .
C40 C -0.1458(7) 0.3398(7) 0.7110(5) 0.082(2) Uani 1 1 d . . .
H40 H -0.2354 0.2850 0.6956 0.099 Uiso 1 1 calc R . .
C41 C -0.1236(9) 0.4380(8) 0.7570(5) 0.087(2) Uani 1 1 d . . .
H41 H -0.1947 0.4513 0.7767 0.104 Uiso 1 1 calc R . .
C42 C 0.0073(8) 0.5171(6) 0.7738(4) 0.080(2) Uani 1 1 d . . .
H42 H 0.0255 0.5857 0.8042 0.096 Uiso 1 1 calc R . .
C43 C 0.1111(6) 0.4944(5) 0.7455(4) 0.0626(16) Uani 1 1 d . . .
H43 H 0.1981 0.5492 0.7558 0.075 Uiso 1 1 calc R . .
C45 C 0.3454(9) 0.7614(7) 1.1438(5) 0.096(2) Uiso 1 1 d . . .
C47 C 0.012(6) 1.013(3) 0.982(2) 0.182(13) Uiso 0.50 1 d P . .
O3 O 0.258(2) 0.9288(15) 1.0963(14) 0.207(7) Uiso 0.50 1 d P . .
C44 C 0.367(2) 0.8482(15) 1.1874(12) 0.243(8) Uiso 1 1 d . . .
C46 C 0.097(4) 0.998(2) 1.001(2) 0.175(12) Uiso 0.50 1 d P . .
O3' O 0.402(3) 0.9040(19) 1.1363(17) 0.251(10) Uiso 0.50 1 d P . .
C47' C 0.225(4) 0.958(3) 1.011(3) 0.233(16) Uiso 0.50 1 d P . .
C46' C 0.208(4) 1.020(3) 1.038(2) 0.189(12) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'
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
O2 Ru1 O1 173.29(13) . . ?
O2 Ru1 N1 92.28(15) . . ?
O1 Ru1 N1 93.07(15) . . ?
O2 Ru1 N2 87.42(15) . . ?
O1 Ru1 N2 87.53(15) . . ?
N1 Ru1 N2 175.80(14) . . ?
O2 Ru1 N3 88.23(15) . . ?
O1 Ru1 N3 87.15(15) . . ?
N1 Ru1 N3 96.55(16) . . ?
N2 Ru1 N3 87.64(16) . . ?
O2 Ru1 Cl1 93.52(10) . . ?
O1 Ru1 Cl1 90.49(10) . . ?
N1 Ru1 Cl1 90.29(11) . . ?
N2 Ru1 Cl1 85.55(11) . . ?
N3 Ru1 Cl1 172.88(13) . . ?
C1 O1 Ru1 126.6(3) . . ?
C9 O2 Ru1 126.1(3) . . ?
C7 N1 C3 118.4(4) . . ?
C7 N1 Ru1 120.6(3) . . ?
C3 N1 Ru1 120.4(3) . . ?
C38 N2 C34 117.8(5) . . ?
C38 N2 Ru1 120.0(4) . . ?
C34 N2 Ru1 121.7(4) . . ?
C43 N3 C39 117.7(5) . . ?
C43 N3 Ru1 122.9(4) . . ?
C39 N3 Ru1 119.3(4) . . ?
O1 C1 C2 111.0(4) . . ?
O1 C1 C16 111.0(4) . . ?
C2 C1 C16 109.7(4) . . ?
O1 C1 C10 105.5(4) . . ?
C2 C1 C10 111.9(4) . . ?
C16 C1 C10 107.6(4) . . ?
C3 C2 C1 116.0(4) . . ?
C4 C3 N1 121.3(5) . . ?
C4 C3 C2 120.8(5) . . ?
N1 C3 C2 117.8(5) . . ?
C3 C4 C5 120.6(5) . . ?
C6 C5 C4 118.0(5) . . ?
C5 C6 C7 120.3(5) . . ?
N1 C7 C6 121.3(5) . . ?
N1 C7 C8 119.7(4) . . ?
C6 C7 C8 118.9(5) . . ?
C7 C8 C9 119.0(4) . . ?
O2 C9 C28 108.3(4) . . ?
O2 C9 C8 112.0(4) . . ?
C28 C9 C8 114.0(5) . . ?
O2 C9 C22 108.5(4) . . ?
C28 C9 C22 108.0(4) . . ?
C8 C9 C22 105.8(4) . . ?
C15 C10 C11 117.3(5) . . ?
C15 C10 C1 123.4(5) . . ?
C11 C10 C1 119.3(4) . . ?
C10 C11 C12 122.3(5) . . ?
C13 C12 C11 119.8(6) . . ?
C14 C13 C12 118.5(5) . . ?
C13 C14 C15 121.2(6) . . ?
C10 C15 C14 120.8(6) . . ?
C21 C16 C17 117.9(5) . . ?
C21 C16 C1 121.3(5) . . ?
C17 C16 C1 120.7(4) . . ?
C18 C17 C16 121.3(6) . . ?
C19 C18 C17 120.4(7) . . ?
C18 C19 C20 119.3(6) . . ?
C19 C20 C21 121.0(6) . . ?
C16 C21 C20 120.0(6) . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 C9 120.9(5) . . ?
C27 C22 C9 120.3(5) . . ?
C22 C23 C24 119.6(6) . . ?
C25 C24 C23 122.0(7) . . ?
C24 C25 C26 119.1(6) . . ?
C25 C26 C27 120.1(6) . . ?
C22 C27 C26 120.4(6) . . ?
C33 C28 C29 117.1(6) . . ?
C33 C28 C9 125.0(6) . . ?
C29 C28 C9 117.8(6) . . ?
C30 C29 C28 121.2(7) . . ?
C31 C30 C29 120.9(8) . . ?
C30 C31 C32 119.7(8) . . ?
C31 C32 C33 119.2(9) . . ?
C28 C33 C32 121.9(7) . . ?
N2 C34 C35 116.8(6) . . ?
C36 C35 C34 122.1(7) . . ?
C35 C36 C37 121.4(7) . . ?
C36 C37 C38 119.8(7) . . ?
N2 C38 C37 118.7(6) . . ?
N3 C39 C40 122.3(6) . . ?
C41 C40 C39 119.8(7) . . ?
C40 C41 C42 117.8(6) . . ?
C41 C42 C43 119.6(7) . . ?
N3 C43 C42 122.7(6) . . ?
C44 C45 O3' 41.2(11) . . ?
C47 C47 C46 88(7) 2_577 . ?
C47 C47 C46 50(6) 2_577 2_577 ?
C46 C47 C46 138(4) . 2_577 ?
C46' O3 O3' 137(2) . . ?
C46' O3 C47' 32.2(17) . . ?
O3' O3 C47' 122(2) . . ?
C45 C44 O3' 101.0(19) . . ?
C45 C44 O4 125.5(14) . 1_556 ?
O3' C44 O4 100.3(17) . 1_556 ?
C47 C46 C47' 167(5) . . ?
C47 C46 C46' 152(6) . . ?
C47' C46 C46' 38(3) . . ?
C47 C46 C47 42(4) . 2_577 ?
C47' C46 C47 143(4) . 2_577 ?
C46' C46 C47 136(5) . 2_577 ?
C44 O3' O3 103(2) . . ?
C44 O3' C45 37.8(12) . . ?
O3 O3' C45 109.6(15) . . ?
C46' C47' C46 41(3) . . ?
C46' C47' O3 93(4) . . ?
C46 C47' O3 108(3) . . ?
C47' C46' O3 55(3) . . ?
C47' C46' C46 100(5) . . ?
O3 C46' C46 116(4) . . ?
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 O2 1.987(4) . ?
Ru1 O1 1.999(3) . ?
Ru1 N1 2.084(4) . ?
Ru1 N2 2.103(4) . ?
Ru1 N3 2.126(4) . ?
Ru1 Cl1 2.3946(14) . ?
O1 C1 1.411(6) . ?
O2 C9 1.405(6) . ?
O4 C44 1.856(18) 1_554 ?
N1 C7 1.351(6) . ?
N1 C3 1.370(6) . ?
N2 C38 1.372(7) . ?
N2 C34 1.391(7) . ?
N3 C43 1.321(7) . ?
N3 C39 1.332(7) . ?
C1 C2 1.529(6) . ?
C1 C16 1.537(7) . ?
C1 C10 1.547(6) . ?
C2 C3 1.508(7) . ?
C3 C4 1.364(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.379(7) . ?
C6 C7 1.382(7) . ?
C7 C8 1.508(7) . ?
C8 C9 1.538(7) . ?
C9 C28 1.532(7) . ?
C9 C22 1.544(7) . ?
C10 C15 1.356(7) . ?
C10 C11 1.365(7) . ?
C11 C12 1.370(7) . ?
C12 C13 1.371(8) . ?
C13 C14 1.347(8) . ?
C14 C15 1.390(8) . ?
C16 C21 1.378(7) . ?
C16 C17 1.391(7) . ?
C17 C18 1.378(8) . ?
C18 C19 1.352(9) . ?
C19 C20 1.378(10) . ?
C20 C21 1.386(8) . ?
C22 C23 1.380(8) . ?
C22 C27 1.389(8) . ?
C23 C24 1.393(8) . ?
C24 C25 1.350(10) . ?
C25 C26 1.378(9) . ?
C26 C27 1.396(8) . ?
C28 C33 1.366(9) . ?
C28 C29 1.390(8) . ?
C29 C30 1.369(9) . ?
C30 C31 1.355(11) . ?
C31 C32 1.372(12) . ?
C32 C33 1.393(9) . ?
C34 C35 1.470(9) . ?
C35 C36 1.272(9) . ?
C36 C37 1.292(9) . ?
C37 C38 1.468(8) . ?
C39 C40 1.379(8) . ?
C40 C41 1.354(10) . ?
C41 C42 1.372(10) . ?
C42 C43 1.372(8) . ?
C45 C44 1.208(18) . ?
C45 O3' 1.93(3) . ?
C47 C47 0.81(7) 2_577 ?
C47 C46 0.93(6) . ?
C47 C46 1.20(5) 2_577 ?
O3 C46' 1.83(4) . ?
O3 O3' 1.59(2) . ?
O3 C47' 1.50(4) . ?
C44 O3' 1.30(3) . ?
C44 O4 1.856(18) 1_556 ?
C46 C47' 1.54(4) . ?
C46 C46' 1.04(4) . ?
C46 C47 1.20(5) 2_577 ?
C47' C46' 0.98(4) . ?
