#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:11:53 +0100 (vie 25 de mar de 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051059.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_7051059
loop_
_publ_author_name
'Rice, Craig R.'
'Guerrero, Ana'
'Bell, Zöe R.'
'Paul, Rowena L.'
'Motson, Graham R.'
'Jeffery, John C.'
'Ward, Michael D.'
_publ_section_title
;
 New hybrid ditopic ligands containing fused phenanthroline and crown
 ether units
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              185
_journal_paper_doi               10.1039/b008378j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C46 H46 Cl2 N10 O12 Ru'
_chemical_formula_weight         1102.90
_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                97.664(6)
_cell_angle_beta                 92.213(6)
_cell_angle_gamma                115.897(6)
_cell_formula_units_Z            2
_cell_length_a                   11.830(4)
_cell_length_b                   13.271(5)
_cell_length_c                   17.791(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2475.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25957
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                6370
_reflns_number_total             11238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008378j.txt
_cod_data_source_block           espagnam
_cod_original_cell_volume        2475.6(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051059
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 0.90204(3) 0.82814(3) 0.743646(19) 0.02741(10) Uani 1 1 d . . .
Cl1 Cl 0.34766(11) 0.74443(9) 0.05321(6) 0.0405(3) Uani 1 1 d . . .
O100 O 0.4028(3) 0.8523(3) 0.0272(2) 0.0571(9) Uani 1 1 d . . .
O101 O 0.2960(4) 0.7557(3) 0.1227(2) 0.0830(14) Uani 1 1 d . . .
O102 O 0.4451(4) 0.7101(4) 0.0678(3) 0.0963(15) Uani 1 1 d . . .
O103 O 0.2523(4) 0.6624(3) -0.0024(2) 0.0892(14) Uani 1 1 d . . .
Cl2 Cl 0.30483(12) 0.64715(12) 0.40694(7) 0.0526(3) Uani 1 1 d . . .
O201 O 0.2053(6) 0.5462(4) 0.4206(3) 0.130(2) Uani 1 1 d . . .
O202 O 0.3966(4) 0.6207(4) 0.3708(2) 0.0821(13) Uani 1 1 d . . .
O203 O 0.2522(4) 0.6942(4) 0.3586(2) 0.0885(14) Uani 1 1 d . . .
O204 O 0.3574(5) 0.7204(6) 0.4754(3) 0.164(3) Uani 1 1 d . . .
N11 N 0.9978(3) 0.7934(3) 0.65651(18) 0.0284(8) Uani 1 1 d . . .
C12 C 0.9199(4) 0.7360(3) 0.5901(2) 0.0261(9) Uani 1 1 d . . .
C13 C 0.7908(4) 0.7117(3) 0.5904(2) 0.0270(9) Uani 1 1 d . . .
N14 N 0.7535(3) 0.7444(3) 0.65789(18) 0.0286(8) Uani 1 1 d . . .
C15 C 0.6336(4) 0.7254(3) 0.6586(2) 0.0354(10) Uani 1 1 d . . .
H15 H 0.6066 0.7466 0.7051 0.042 Uiso 1 1 calc R . .
C16 C 0.5458(4) 0.6759(4) 0.5942(2) 0.0389(11) Uani 1 1 d . . .
H16 H 0.4610 0.6643 0.5970 0.047 Uiso 1 1 calc R . .
C17 C 0.5828(4) 0.6438(3) 0.5266(2) 0.0362(10) Uani 1 1 d . . .
H17 H 0.5243 0.6117 0.4819 0.043 Uiso 1 1 calc R . .
C18 C 0.7066(4) 0.6588(3) 0.5239(2) 0.0296(9) Uani 1 1 d . . .
C19 C 0.7531(4) 0.6256(3) 0.4559(2) 0.0309(9) Uani 1 1 d . . .
C20 C 0.8751(4) 0.6437(3) 0.4569(2) 0.0293(9) Uani 1 1 d . . .
C21 C 0.9643(4) 0.7039(3) 0.5236(2) 0.0276(9) Uani 1 1 d . . .
C22 C 1.0925(4) 0.7309(3) 0.5261(2) 0.0338(10) Uani 1 1 d . . .
H22 H 1.1257 0.7097 0.4823 0.041 Uiso 1 1 calc R . .
C23 C 1.1698(4) 0.7881(3) 0.5922(2) 0.0343(10) Uani 1 1 d . . .
H23 H 1.2574 0.8074 0.5945 0.041 Uiso 1 1 calc R . .
C24 C 1.1197(4) 0.8182(3) 0.6562(2) 0.0331(10) Uani 1 1 d . . .
H24 H 1.1750 0.8582 0.7015 0.040 Uiso 1 1 calc R . .
O31 O 0.9230(3) 0.6128(2) 0.39344(15) 0.0344(7) Uani 1 1 d . . .
C32 C 0.8960(5) 0.4934(4) 0.3798(2) 0.0438(12) Uani 1 1 d . . .
H32A H 0.8057 0.4447 0.3838 0.053 Uiso 1 1 calc R . .
H32B H 0.9480 0.4784 0.4175 0.053 Uiso 1 1 calc R . .
C33 C 0.9279(5) 0.4698(4) 0.3008(3) 0.0510(13) Uani 1 1 d . . .
H33A H 1.0176 0.5218 0.2974 0.061 Uiso 1 1 calc R . .
H33B H 0.9180 0.3910 0.2907 0.061 Uiso 1 1 calc R . .
O34 O 0.8507(3) 0.4838(3) 0.24409(19) 0.0533(9) Uani 1 1 d . . .
C35 C 0.7368(6) 0.3821(5) 0.2172(4) 0.0762(18) Uani 1 1 d . . .
H35A H 0.7066 0.3386 0.2594 0.091 Uiso 1 1 calc R . .
H35B H 0.7534 0.3338 0.1761 0.091 Uiso 1 1 calc R . .
C36 C 0.6387(6) 0.4132(5) 0.1876(3) 0.0739(18) Uani 1 1 d . . .
H36A H 0.6804 0.4836 0.1655 0.089 Uiso 1 1 calc R . .
H36B H 0.5814 0.3520 0.1464 0.089 Uiso 1 1 calc R . .
O37 O 0.5671(3) 0.4305(3) 0.24513(19) 0.0651(10) Uani 1 1 d . . .
C38 C 0.5806(5) 0.5422(5) 0.2656(3) 0.0530(13) Uani 1 1 d . . .
H38A H 0.5020 0.5381 0.2857 0.064 Uiso 1 1 calc R . .
H38B H 0.5905 0.5776 0.2192 0.064 Uiso 1 1 calc R . .
C39 C 0.6906(5) 0.6174(4) 0.3242(2) 0.0459(12) Uani 1 1 d . . .
H39A H 0.7701 0.6201 0.3067 0.055 Uiso 1 1 calc R . .
H39B H 0.6988 0.6957 0.3332 0.055 Uiso 1 1 calc R . .
O40 O 0.6653(3) 0.5686(2) 0.39375(16) 0.0402(7) Uani 1 1 d . . .
N41 N 0.8911(3) 0.6885(3) 0.78724(18) 0.0298(8) Uani 1 1 d . . .
C42 C 0.9861(4) 0.7093(3) 0.8414(2) 0.0326(10) Uani 1 1 d . . .
C43 C 0.9832(5) 0.6237(4) 0.8816(3) 0.0420(11) Uani 1 1 d . . .
H43 H 1.0494 0.6391 0.9199 0.050 Uiso 1 1 calc R . .
C44 C 0.8827(5) 0.5178(4) 0.8642(3) 0.0489(13) Uani 1 1 d . . .
H44 H 0.8784 0.4593 0.8912 0.059 Uiso 1 1 calc R . .
C45 C 0.7888(5) 0.4961(4) 0.8082(3) 0.0452(12) Uani 1 1 d . . .
H45 H 0.7196 0.4226 0.7955 0.054 Uiso 1 1 calc R . .
C46 C 0.7964(4) 0.5831(3) 0.7705(2) 0.0388(11) Uani 1 1 d . . .
H46 H 0.7317 0.5675 0.7310 0.047 Uiso 1 1 calc R . .
N51 N 1.0618(3) 0.8996(3) 0.81903(18) 0.0308(8) Uani 1 1 d . . .
C52 C 1.0883(4) 0.8257(3) 0.8548(2) 0.0303(9) Uani 1 1 d . . .
C53 C 1.2031(4) 0.8611(4) 0.8983(2) 0.0411(11) Uani 1 1 d . . .
H53 H 1.2193 0.8084 0.9225 0.049 Uiso 1 1 calc R . .
C54 C 1.2927(5) 0.9714(4) 0.9064(3) 0.0468(12) Uani 1 1 d . . .
H54 H 1.3726 0.9953 0.9345 0.056 Uiso 1 1 calc R . .
C55 C 1.2658(5) 1.0472(4) 0.8732(3) 0.0461(12) Uani 1 1 d . . .
H55 H 1.3257 1.1249 0.8796 0.055 Uiso 1 1 calc R . .
C56 C 1.1507(4) 1.0094(4) 0.8304(2) 0.0405(11) Uani 1 1 d . . .
H56 H 1.1331 1.0627 0.8079 0.049 Uiso 1 1 calc R . .
N61 N 0.7923(3) 0.8646(3) 0.81928(18) 0.0298(8) Uani 1 1 d . . .
C62 C 0.7697(4) 0.9546(3) 0.8091(2) 0.0352(10) Uani 1 1 d . . .
C63 C 0.6866(5) 0.9801(4) 0.8512(3) 0.0440(12) Uani 1 1 d . . .
H63 H 0.6720 1.0431 0.8435 0.053 Uiso 1 1 calc R . .
C64 C 0.6258(5) 0.9153(4) 0.9035(3) 0.0472(12) Uani 1 1 d . . .
H64 H 0.5672 0.9317 0.9313 0.057 Uiso 1 1 calc R . .
C65 C 0.6495(5) 0.8255(4) 0.9162(2) 0.0443(12) Uani 1 1 d . . .
H65 H 0.6098 0.7807 0.9536 0.053 Uiso 1 1 calc R . .
C66 C 0.7331(4) 0.8028(4) 0.8726(2) 0.0395(11) Uani 1 1 d . . .
H66 H 0.7493 0.7408 0.8807 0.047 Uiso 1 1 calc R . .
N71 N 0.9125(3) 0.9764(3) 0.71419(19) 0.0323(8) Uani 1 1 d . . .
C72 C 0.8395(4) 1.0184(3) 0.7516(2) 0.0348(10) Uani 1 1 d . . .
C73 C 0.8363(5) 1.1170(4) 0.7348(3) 0.0486(13) Uani 1 1 d . . .
H73 H 0.7851 1.1458 0.7608 0.058 Uiso 1 1 calc R . .
C74 C 0.9068(5) 1.1717(4) 0.6809(3) 0.0548(14) Uani 1 1 d . . .
H74 H 0.9058 1.2394 0.6697 0.066 Uiso 1 1 calc R . .
C75 C 0.9795(5) 1.1286(4) 0.6427(3) 0.0458(12) Uani 1 1 d . . .
H75 H 1.0284 1.1654 0.6046 0.055 Uiso 1 1 calc R . .
C76 C 0.9795(4) 1.0308(3) 0.6610(2) 0.0357(10) Uani 1 1 d . . .
H76 H 1.0294 1.0009 0.6346 0.043 Uiso 1 1 calc R . .
C400 C 0.6950(16) 0.6133(13) -0.0133(9) 0.110(5) Uiso 0.50 1 d P . .
C401 C 0.5616(10) 0.5367(9) -0.0099(6) 0.152(4) Uiso 1 1 d . . .
C402 C 1.0000 1.0000 0.0000 0.177(6) Uiso 1 2 d S . .
C403 C 0.9983(10) 0.9065(8) 0.0244(5) 0.149(4) Uiso 1 1 d . . .
N500 N 0.2148(6) 0.0796(5) 0.5534(4) 0.112(2) Uani 1 1 d . . .
C501 C 0.2790(6) 0.0609(5) 0.5135(4) 0.0737(17) Uani 1 1 d . . .
C502 C 0.3612(6) 0.0366(5) 0.4627(4) 0.085(2) Uani 1 1 d . . .
N700 N 0.1893(10) 0.2663(9) 0.8364(6) 0.195(4) Uiso 1 1 d . . .
C701 C 0.1305(14) 0.3070(11) 0.8768(7) 0.192(5) Uiso 1 1 d . . .
C702 C 0.0561(9) 0.3604(7) 0.8996(5) 0.122(3) Uiso 1 1 d . . .
N800 N 0.4604(13) -0.0513(12) 0.7026(8) 0.178(6) Uani 1 1 d . . .
C801 C 0.4640(11) 0.0359(16) 0.7100(7) 0.150(7) Uani 1 1 d . . .
C802 C 0.4677(11) 0.1491(11) 0.7210(6) 0.169(6) Uani 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'
H H 0.0000 0.0000 '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'
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'
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
N51 Ru1 N71 97.25(13) . . ?
N51 Ru1 N41 78.98(14) . . ?
N71 Ru1 N41 172.66(13) . . ?
N51 Ru1 N61 94.61(13) . . ?
N71 Ru1 N61 78.80(13) . . ?
N41 Ru1 N61 95.14(12) . . ?
N51 Ru1 N14 171.64(12) . . ?
N71 Ru1 N14 86.51(13) . . ?
N41 Ru1 N14 98.08(13) . . ?
N61 Ru1 N14 93.43(13) . . ?
N51 Ru1 N11 91.79(13) . . ?
N71 Ru1 N11 96.71(12) . . ?
N41 Ru1 N11 89.75(12) . . ?
N61 Ru1 N11 172.59(13) . . ?
N14 Ru1 N11 80.33(13) . . ?
O103 Cl1 O101 109.9(3) . . ?
O103 Cl1 O102 110.3(3) . . ?
O101 Cl1 O102 107.9(3) . . ?
O103 Cl1 O100 110.0(2) . . ?
O101 Cl1 O100 109.6(2) . . ?
O102 Cl1 O100 109.0(2) . . ?
O204 Cl2 O203 110.4(3) . . ?
O204 Cl2 O201 109.2(4) . . ?
O203 Cl2 O201 106.7(3) . . ?
O204 Cl2 O202 111.0(3) . . ?
O203 Cl2 O202 110.5(3) . . ?
O201 Cl2 O202 108.9(3) . . ?
C24 N11 C12 117.4(3) . . ?
C24 N11 Ru1 129.9(3) . . ?
C12 N11 Ru1 112.7(3) . . ?
N11 C12 C21 122.6(4) . . ?
N11 C12 C13 117.2(3) . . ?
C21 C12 C13 120.3(4) . . ?
N14 C13 C18 122.2(4) . . ?
N14 C13 C12 117.1(4) . . ?
C18 C13 C12 120.7(3) . . ?
C15 N14 C13 117.9(4) . . ?
C15 N14 Ru1 129.3(3) . . ?
C13 N14 Ru1 112.7(3) . . ?
N14 C15 C16 122.9(4) . . ?
C17 C16 C15 119.3(4) . . ?
C16 C17 C18 119.7(4) . . ?
C17 C18 C13 117.9(4) . . ?
C17 C18 C19 123.5(4) . . ?
C13 C18 C19 118.6(4) . . ?
C20 C19 O40 123.2(4) . . ?
C20 C19 C18 120.5(4) . . ?
O40 C19 C18 116.1(4) . . ?
C19 C20 O31 122.4(4) . . ?
C19 C20 C21 121.4(4) . . ?
O31 C20 C21 116.1(4) . . ?
C22 C21 C12 118.0(4) . . ?
C22 C21 C20 123.7(4) . . ?
C12 C21 C20 118.3(4) . . ?
C23 C22 C21 119.4(4) . . ?
C22 C23 C24 119.7(4) . . ?
N11 C24 C23 122.9(4) . . ?
C20 O31 C32 114.1(3) . . ?
O31 C32 C33 106.4(3) . . ?
O34 C33 C32 112.6(4) . . ?
C33 O34 C35 113.0(4) . . ?
O34 C35 C36 109.1(5) . . ?
O37 C36 C35 112.2(5) . . ?
C38 O37 C36 116.8(4) . . ?
O37 C38 C39 114.3(4) . . ?
O40 C39 C38 106.7(4) . . ?
C19 O40 C39 116.6(3) . . ?
C46 N41 C42 118.4(4) . . ?
C46 N41 Ru1 126.1(3) . . ?
C42 N41 Ru1 115.4(3) . . ?
N41 C42 C43 121.1(4) . . ?
N41 C42 C52 115.2(3) . . ?
C43 C42 C52 123.7(4) . . ?
C44 C43 C42 118.6(5) . . ?
C45 C44 C43 120.2(4) . . ?
C44 C45 C46 118.8(4) . . ?
N41 C46 C45 122.8(4) . . ?
C56 N51 C52 117.0(4) . . ?
C56 N51 Ru1 126.6(3) . . ?
C52 N51 Ru1 116.0(3) . . ?
N51 C52 C53 121.4(4) . . ?
N51 C52 C42 113.7(4) . . ?
C53 C52 C42 124.9(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 119.0(5) . . ?
C54 C55 C56 119.3(4) . . ?
N51 C56 C55 123.0(4) . . ?
C66 N61 C62 117.8(3) . . ?
C66 N61 Ru1 126.3(3) . . ?
C62 N61 Ru1 115.7(3) . . ?
N61 C62 C63 121.0(4) . . ?
N61 C62 C72 114.4(3) . . ?
C63 C62 C72 124.7(4) . . ?
C64 C63 C62 120.2(4) . . ?
C63 C64 C65 119.9(4) . . ?
C64 C65 C66 117.9(4) . . ?
N61 C66 C65 123.1(4) . . ?
C76 N71 C72 118.7(3) . . ?
C76 N71 Ru1 126.0(3) . . ?
C72 N71 Ru1 115.2(3) . . ?
N71 C72 C73 120.3(4) . . ?
N71 C72 C62 115.5(3) . . ?
C73 C72 C62 124.2(4) . . ?
C74 C73 C72 119.8(4) . . ?
C73 C74 C75 119.8(4) . . ?
C76 C75 C74 118.4(4) . . ?
N71 C76 C75 122.9(4) . . ?
C401 C401 C400 168.1(15) 2_665 . ?
C403 C402 C403 180.0(7) . 2_775 ?
N500 C501 C502 179.8(8) . . ?
N700 C701 C702 161.6(13) . . ?
N800 C801 C802 178.9(17) . . ?
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 N51 2.042(4) . ?
Ru1 N71 2.056(3) . ?
Ru1 N41 2.057(3) . ?
Ru1 N61 2.059(3) . ?
Ru1 N14 2.070(3) . ?
Ru1 N11 2.074(3) . ?
Cl1 O103 1.410(4) . ?
Cl1 O101 1.419(4) . ?
Cl1 O102 1.439(4) . ?
Cl1 O100 1.441(3) . ?
Cl2 O204 1.382(4) . ?
Cl2 O203 1.400(4) . ?
Cl2 O201 1.404(5) . ?
Cl2 O202 1.429(3) . ?
N11 C24 1.333(5) . ?
N11 C12 1.374(5) . ?
C12 C21 1.402(5) . ?
C12 C13 1.418(5) . ?
C13 N14 1.377(5) . ?
C13 C18 1.399(5) . ?
N14 C15 1.329(5) . ?
C15 C16 1.390(6) . ?
C16 C17 1.373(5) . ?
C17 C18 1.394(6) . ?
C18 C19 1.443(5) . ?
C19 C20 1.354(6) . ?
C19 O40 1.369(5) . ?
C20 O31 1.376(4) . ?
C20 C21 1.441(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.366(6) . ?
C23 C24 1.395(5) . ?
O31 C32 1.456(4) . ?
C32 C33 1.497(6) . ?
C33 O34 1.419(6) . ?
O34 C35 1.433(6) . ?
C35 C36 1.491(8) . ?
C36 O37 1.411(6) . ?
O37 C38 1.416(6) . ?
C38 C39 1.503(6) . ?
C39 O40 1.453(5) . ?
N41 C46 1.340(5) . ?
N41 C42 1.358(5) . ?
C42 C43 1.409(5) . ?
C42 C52 1.467(6) . ?
C43 C44 1.372(7) . ?
C44 C45 1.366(7) . ?
C45 C46 1.384(6) . ?
N51 C56 1.355(5) . ?
N51 C52 1.374(5) . ?
C52 C53 1.388(6) . ?
C53 C54 1.365(6) . ?
C54 C55 1.374(6) . ?
C55 C56 1.380(6) . ?
N61 C66 1.349(5) . ?
N61 C62 1.366(5) . ?
C62 C63 1.387(5) . ?
C62 C72 1.459(6) . ?
C63 C64 1.359(6) . ?
C64 C65 1.381(6) . ?
C65 C66 1.388(6) . ?
N71 C76 1.337(5) . ?
N71 C72 1.367(5) . ?
C72 C73 1.396(5) . ?
C73 C74 1.365(6) . ?
C74 C75 1.379(6) . ?
C75 C76 1.380(5) . ?
C400 C401 1.465(17) . ?
C401 C401 1.446(19) 2_665 ?
C402 C403 1.362(10) . ?
C402 C403 1.362(10) 2_775 ?
N500 C501 1.141(7) . ?
C501 C502 1.459(8) . ?
N700 C701 1.248(14) . ?
C701 C702 1.392(14) . ?
N800 C801 1.13(2) . ?
C801 C802 1.469(17) . ?
