#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:31 +0100 (vie 25 de mar de 2016) $
#$Revision: 180067 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051370.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_7051370
loop_
_publ_author_name
'Pal, Pankaj K.'
'Chowdhury, Shubhamoy'
'Drew, Michael G. B.'
'Datta, Dipankar'
_publ_section_title
;
 Metal-assisted electrocyclic reaction in a
 CN--NC--CN system
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              931
_journal_paper_doi               10.1039/b006547l
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C44 H32 F12 N8 O P2 Ru'
_chemical_formula_weight         1079.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.037(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.785(15)
_cell_length_b                   16.860(19)
_cell_length_c                   20.91(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4753(9)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20082
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3301
_reflns_number_gt                3716
_reflns_number_total             7954
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b006547l.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7051370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74902(7) 0.23901(5) 0.98308(5) 0.0790(5) Uani 1 d . . .
P1 P 1.0052(4) 0.1413(3) 1.2287(2) 0.1294(15) Uani 1 d . . .
F11 F 0.9746(10) 0.2277(7) 1.2197(8) 0.245(8) Uani 1 d . . .
F12 F 0.9230(11) 0.1167(9) 1.1753(9) 0.312(11) Uani 1 d . . .
F13 F 1.0918(11) 0.1673(13) 1.2777(12) 0.401(16) Uani 1 d . . .
F14 F 1.0711(14) 0.1396(10) 1.1820(9) 0.297(9) Uani 1 d . . .
F15 F 0.955(2) 0.1311(13) 1.2766(11) 0.410(16) Uani 1 d . . .
F16 F 1.0434(13) 0.0543(9) 1.2340(8) 0.268(7) Uani 1 d . . .
P2 P 1.1401(4) 0.2237(2) 0.8902(2) 0.1220(14) Uani 1 d . . .
F21 F 1.0795(13) 0.1609(10) 0.8499(11) 0.317(9) Uani 1 d . . .
F22 F 1.0863(15) 0.1927(11) 0.9397(12) 0.326(11) Uani 1 d . . .
F23 F 1.0604(14) 0.2808(7) 0.8671(11) 0.351(13) Uani 1 d . . .
F24 F 1.1913(15) 0.2798(8) 0.9367(10) 0.310(11) Uani 1 d . . .
F25 F 1.2048(16) 0.2363(17) 0.8455(11) 0.407(17) Uani 1 d . . .
F26 F 1.2184(8) 0.1631(7) 0.9220(7) 0.217(5) Uani 1 d . . .
N11 N 0.7942(7) 0.2537(4) 0.8995(4) 0.072(2) Uani 1 d . . .
N12 N 0.8030(7) 0.3253(4) 0.8708(4) 0.080(2) Uani 1 d . . .
C13 C 0.8293(8) 0.3267(5) 0.8140(5) 0.070(3) Uani 1 d . . .
C14 C 0.8450(8) 0.2576(6) 0.7821(5) 0.076(3) Uani 1 d . . .
N15 N 0.8453(6) 0.1891(5) 0.8123(4) 0.079(2) Uani 1 d . . .
C16 C 0.8247(8) 0.1897(5) 0.8712(5) 0.073(3) Uani 1 d . . .
C131 C 0.8463(9) 0.4098(5) 0.7924(5) 0.079(3) Uani 1 d . . .
C132 C 0.9289(10) 0.4281(6) 0.7717(6) 0.107(4) Uani 1 d . . .
H132 H 0.9741 0.3880 0.7688 0.129 Uiso 1 calc R . .
C133 C 0.9502(15) 0.5056(8) 0.7541(8) 0.152(7) Uani 1 d . . .
H133 H 1.0081 0.5172 0.7397 0.183 Uiso 1 calc R . .
C134 C 0.8850(18) 0.5614(9) 0.7588(8) 0.155(7) Uani 1 d . . .
H134 H 0.8994 0.6134 0.7493 0.186 Uiso 1 calc R . .
C135 C 0.7966(13) 0.5461(7) 0.7772(7) 0.125(5) Uani 1 d . . .
H135 H 0.7510 0.5866 0.7778 0.149 Uiso 1 calc R . .
C136 C 0.7757(10) 0.4667(6) 0.7955(5) 0.101(4) Uani 1 d . . .
H136 H 0.7172 0.4543 0.8088 0.122 Uiso 1 calc R . .
C141 C 0.8569(9) 0.2502(6) 0.7117(5) 0.080(3) Uani 1 d . . .
C142 C 0.7974(10) 0.2961(7) 0.6615(6) 0.107(4) Uani 1 d . . .
H142 H 0.7549 0.3345 0.6720 0.128 Uiso 1 calc R . .
C143 C 0.8029(12) 0.2836(9) 0.5974(7) 0.118(5) Uani 1 d . . .
H143 H 0.7609 0.3115 0.5645 0.142 Uiso 1 calc R . .
C144 C 0.8664(15) 0.2329(9) 0.5821(7) 0.121(5) Uani 1 d . . .
H144 H 0.8687 0.2256 0.5384 0.145 Uiso 1 calc R . .
C145 C 0.9293(13) 0.1904(8) 0.6290(7) 0.126(5) Uani 1 d . . .
H145 H 0.9751 0.1561 0.6168 0.151 Uiso 1 calc R . .
C146 C 0.9256(10) 0.1982(7) 0.6966(6) 0.099(4) Uani 1 d . . .
H146 H 0.9678 0.1695 0.7288 0.119 Uiso 1 calc R . .
N21 N 0.6146(8) 0.1909(5) 0.9430(5) 0.087(3) Uani 1 d . . .
C22 C 0.5688(12) 0.1896(7) 0.8817(8) 0.109(4) Uani 1 d . . .
H22 H 0.5987 0.2140 0.8509 0.131 Uiso 1 calc R . .
C23 C 0.4711(12) 0.1509(8) 0.8591(8) 0.115(4) Uani 1 d . . .
H23 H 0.4396 0.1492 0.8152 0.137 Uiso 1 calc R . .
C24 C 0.4311(13) 0.1186(9) 0.9059(12) 0.134(6) Uani 1 d . . .
H24 H 0.3698 0.0938 0.8936 0.160 Uiso 1 calc R . .
C25 C 0.4761(14) 0.1198(8) 0.9722(11) 0.125(5) Uani 1 d . . .
C26 C 0.5668(11) 0.1575(7) 0.9883(8) 0.097(4) Uani 1 d . . .
C27 C 0.4332(16) 0.0810(10) 1.0207(13) 0.146(7) Uani 1 d . . .
H27 H 0.3756 0.0511 1.0085 0.175 Uiso 1 calc R . .
C28 C 0.4766(16) 0.0884(11) 1.0829(15) 0.160(9) Uani 1 d . . .
H28 H 0.4473 0.0650 1.1144 0.193 Uiso 1 calc R . .
C29 C 0.5641(18) 0.1296(10) 1.1027(10) 0.137(6) Uani 1 d . . .
C30 C 0.6200(17) 0.1487(13) 1.1672(12) 0.163(8) Uani 1 d . . .
H30 H 0.5968 0.1284 1.2027 0.195 Uiso 1 calc R . .
C31 C 0.7045(15) 0.1942(13) 1.1807(8) 0.151(7) Uani 1 d . . .
H31 H 0.7367 0.2046 1.2236 0.182 Uiso 1 calc R . .
C32 C 0.7403(13) 0.2241(9) 1.1285(8) 0.123(5) Uani 1 d . . .
H32 H 0.7954 0.2573 1.1379 0.147 Uiso 1 calc R . .
N33 N 0.7035(10) 0.2095(7) 1.0686(6) 0.103(3) Uani 1 d . . .
C34 C 0.6148(14) 0.1665(8) 1.0529(8) 0.108(5) Uani 1 d . . .
N41 N 0.8096(6) 0.1278(4) 0.9713(4) 0.075(2) Uani 1 d . . .
C42 C 0.8340(8) 0.1181(5) 0.9135(5) 0.077(3) Uani 1 d . . .
C43 C 0.8690(9) 0.0483(6) 0.8934(5) 0.093(3) Uani 1 d . . .
H43 H 0.8856 0.0440 0.8527 0.111 Uiso 1 calc R . .
C44 C 0.8789(10) -0.0166(6) 0.9366(7) 0.110(4) Uani 1 d . . .
H44 H 0.9014 -0.0655 0.9252 0.132 Uiso 1 calc R . .
C45 C 0.8546(10) -0.0051(6) 0.9950(7) 0.109(4) Uani 1 d . . .
H45 H 0.8622 -0.0469 1.0247 0.130 Uiso 1 calc R . .
C46 C 0.8190(9) 0.0663(6) 1.0122(6) 0.092(3) Uani 1 d . . .
H46 H 0.8013 0.0717 1.0525 0.111 Uiso 1 calc R . .
N61 N 0.8768(10) 0.2933(6) 1.0285(5) 0.094(3) Uani 1 d . . .
C66 C 0.8714(16) 0.3745(10) 1.0365(6) 0.115(5) Uani 1 d . . .
C62 C 0.9675(14) 0.2671(10) 1.0504(7) 0.126(5) Uani 1 d . . .
H62 H 0.9765 0.2126 1.0478 0.151 Uiso 1 calc R . .
C63 C 1.051(2) 0.310(2) 1.0768(11) 0.203(15) Uani 1 d . . .
H63 H 1.1119 0.2855 1.0905 0.244 Uiso 1 calc R . .
C64 C 1.043(3) 0.387(3) 1.0824(13) 0.22(2) Uani 1 d . . .
H64 H 1.0991 0.4174 1.0989 0.258 Uiso 1 calc R . .
C65 C 0.954(2) 0.4220(12) 1.0642(10) 0.150(8) Uani 1 d . . .
C68 C 0.934(3) 0.5049(18) 1.0677(16) 0.223(16) Uani 1 d . . .
H68 H 0.9850 0.5385 1.0882 0.268 Uiso 1 calc R . .
C70 C 0.842(3) 0.5366(14) 1.0414(15) 0.25(2) Uani 1 d . . .
H70 H 0.8347 0.5914 1.0429 0.305 Uiso 1 calc R . .
C71 C 0.756(2) 0.4908(11) 1.0119(10) 0.174(10) Uani 1 d . . .
C72 C 0.659(3) 0.5112(12) 0.9816(14) 0.199(14) Uani 1 d . . .
H72 H 0.6438 0.5649 0.9784 0.239 Uiso 1 calc R . .
C73 C 0.590(2) 0.4630(12) 0.9580(10) 0.188(10) Uani 1 d . . .
H73 H 0.5263 0.4817 0.9405 0.226 Uiso 1 calc R . .
C74 C 0.6104(14) 0.3785(8) 0.9584(7) 0.128(5) Uani 1 d . . .
H74 H 0.5616 0.3424 0.9398 0.154 Uiso 1 calc R . .
N75 N 0.7007(11) 0.3546(6) 0.9862(5) 0.105(3) Uani 1 d . . .
C76 C 0.7783(19) 0.4038(9) 1.0101(8) 0.126(6) Uani 1 d . . .
O100 O 1.138(3) 0.084(2) 0.6494(18) 0.261(15) Uiso 0.50 d P . .
O200 O 0.892(2) 0.160(2) 1.4065(16) 0.241(13) Uiso 0.50 d P . .
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N11 Ru1 N21 96.4(4) . . ?
N11 Ru1 N61 87.4(4) . . ?
N21 Ru1 N61 174.7(4) . . ?
N11 Ru1 N75 94.2(3) . . ?
N21 Ru1 N75 96.8(5) . . ?
N61 Ru1 N75 79.3(5) . . ?
N11 Ru1 N33 173.2(4) . . ?
N21 Ru1 N33 81.2(5) . . ?
N61 Ru1 N33 95.4(5) . . ?
N75 Ru1 N33 92.4(4) . . ?
N11 Ru1 N41 78.6(3) . . ?
N21 Ru1 N41 86.9(3) . . ?
N61 Ru1 N41 97.5(4) . . ?
N75 Ru1 N41 172.2(4) . . ?
N33 Ru1 N41 94.9(4) . . ?
F15 P1 F14 169.2(14) . . ?
F15 P1 F13 89.4(15) . . ?
F14 P1 F13 86.8(13) . . ?
F15 P1 F12 95.3(15) . . ?
F14 P1 F12 88.6(10) . . ?
F13 P1 F12 175.3(15) . . ?
F15 P1 F11 92.3(10) . . ?
F14 P1 F11 97.6(10) . . ?
F13 P1 F11 88.0(10) . . ?
F12 P1 F11 91.6(8) . . ?
F15 P1 F16 92.6(12) . . ?
F14 P1 F16 77.4(9) . . ?
F13 P1 F16 91.0(10) . . ?
F12 P1 F16 89.0(8) . . ?
F11 P1 F16 174.9(11) . . ?
F24 P2 F25 93.3(13) . . ?
F24 P2 F23 91.1(9) . . ?
F25 P2 F23 102.2(13) . . ?
F24 P2 F22 90.4(14) . . ?
F25 P2 F22 166.4(13) . . ?
F23 P2 F22 90.7(12) . . ?
F24 P2 F21 171.3(15) . . ?
F25 P2 F21 95.1(14) . . ?
F23 P2 F21 89.3(10) . . ?
F22 P2 F21 81.0(12) . . ?
F24 P2 F26 86.7(8) . . ?
F25 P2 F26 84.5(11) . . ?
F23 P2 F26 173.0(12) . . ?
F22 P2 F26 82.7(8) . . ?
F21 P2 F26 91.9(9) . . ?
C16 N11 N12 117.0(8) . . ?
C16 N11 Ru1 118.2(6) . . ?
N12 N11 Ru1 124.6(6) . . ?
C13 N12 N11 118.6(7) . . ?
N12 C13 C14 121.6(8) . . ?
N12 C13 C131 112.2(8) . . ?
C14 C13 C131 126.1(9) . . ?
N15 C14 C13 119.5(10) . . ?
N15 C14 C141 113.7(9) . . ?
C13 C14 C141 126.7(9) . . ?
C14 N15 C16 117.4(8) . . ?
N15 C16 N11 124.5(8) . . ?
N15 C16 C42 122.6(9) . . ?
N11 C16 C42 112.8(9) . . ?
C132 C131 C136 120.8(10) . . ?
C132 C131 C13 120.6(10) . . ?
C136 C131 C13 118.6(10) . . ?
C131 C132 C133 122.6(13) . . ?
C134 C133 C132 117.4(15) . . ?
C133 C134 C135 123.0(14) . . ?
C134 C135 C136 119.1(13) . . ?
C131 C136 C135 117.0(13) . . ?
C146 C141 C142 119.8(11) . . ?
C146 C141 C14 119.6(10) . . ?
C142 C141 C14 120.6(11) . . ?
C143 C142 C141 119.8(14) . . ?
C144 C143 C142 120.9(15) . . ?
C143 C144 C145 121.5(13) . . ?
C144 C145 C146 120.8(14) . . ?
C141 C146 C145 117.0(13) . . ?
C22 N21 C26 117.6(13) . . ?
C22 N21 Ru1 128.6(9) . . ?
C26 N21 Ru1 113.8(10) . . ?
N21 C22 C23 122.8(13) . . ?
C24 C23 C22 115.6(16) . . ?
C23 C24 C25 123.8(17) . . ?
C26 C25 C24 116.1(17) . . ?
C26 C25 C27 122(2) . . ?
C24 C25 C27 122(2) . . ?
C25 C26 N21 123.9(16) . . ?
C25 C26 C34 120.8(17) . . ?
N21 C26 C34 115.2(14) . . ?
C28 C27 C25 119(2) . . ?
C27 C28 C29 122(2) . . ?
C28 C29 C30 131(2) . . ?
C28 C29 C34 120(2) . . ?
C30 C29 C34 108.7(19) . . ?
C31 C30 C29 125.5(17) . . ?
C30 C31 C32 117.9(19) . . ?
N33 C32 C31 124.8(19) . . ?
C32 N33 C34 118.7(14) . . ?
C32 N33 Ru1 132.1(12) . . ?
C34 N33 Ru1 109.2(9) . . ?
C26 C34 N33 120.1(13) . . ?
C26 C34 C29 115.8(19) . . ?
N33 C34 C29 124.1(18) . . ?
C42 N41 C46 118.6(8) . . ?
C42 N41 Ru1 113.6(6) . . ?
C46 N41 Ru1 127.6(8) . . ?
N41 C42 C43 123.7(9) . . ?
N41 C42 C16 115.7(8) . . ?
C43 C42 C16 120.5(9) . . ?
C42 C43 C44 117.7(11) . . ?
C45 C44 C43 117.5(11) . . ?
C44 C45 C46 122.2(10) . . ?
N41 C46 C45 120.3(11) . . ?
C62 N61 C66 111.2(14) . . ?
C62 N61 Ru1 132.8(11) . . ?
C66 N61 Ru1 116.0(11) . . ?
C76 C66 N61 112.1(15) . . ?
C76 C66 C65 124.3(19) . . ?
N61 C66 C65 123.5(18) . . ?
N61 C62 C63 128(2) . . ?
C64 C63 C62 119(4) . . ?
C63 C64 C65 120(3) . . ?
C64 C65 C66 119(2) . . ?
C64 C65 C68 126(3) . . ?
C66 C65 C68 116(3) . . ?
C70 C68 C65 122(3) . . ?
C68 C70 C71 125(3) . . ?
C72 C71 C70 133(3) . . ?
C72 C71 C76 114(2) . . ?
C70 C71 C76 112(2) . . ?
C73 C72 C71 126(2) . . ?
C72 C73 C74 120(2) . . ?
N75 C74 C73 117.9(18) . . ?
C74 N75 C76 124.8(14) . . ?
C74 N75 Ru1 123.6(11) . . ?
C76 N75 Ru1 110.6(11) . . ?
N75 C76 C66 121.5(15) . . ?
N75 C76 C71 117(2) . . ?
C66 C76 C71 121(2) . . ?
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 N11 1.990(8) . ?
Ru1 N21 2.036(11) . ?
Ru1 N61 2.036(12) . ?
Ru1 N75 2.065(10) . ?
Ru1 N33 2.075(12) . ?
Ru1 N41 2.088(7) . ?
P1 F15 1.344(15) . ?
P1 F14 1.467(13) . ?
P1 F13 1.468(13) . ?
P1 F12 1.474(12) . ?
P1 F11 1.517(12) . ?
P1 F16 1.556(13) . ?
P2 F24 1.433(14) . ?
P2 F25 1.436(18) . ?
P2 F23 1.466(14) . ?
P2 F22 1.488(17) . ?
P2 F21 1.495(14) . ?
P2 F26 1.534(11) . ?
N11 C16 1.338(12) . ?
N11 N12 1.365(10) . ?
N12 C13 1.312(11) . ?
C13 C14 1.381(13) . ?
C13 C131 1.506(13) . ?
C14 N15 1.316(12) . ?
C14 C141 1.520(15) . ?
N15 C16 1.321(12) . ?
C16 C42 1.486(13) . ?
C131 C132 1.337(14) . ?
C131 C136 1.377(14) . ?
C132 C133 1.405(16) . ?
C133 C134 1.32(2) . ?
C134 C135 1.38(2) . ?
C135 C136 1.438(17) . ?
C141 C146 1.375(15) . ?
C141 C142 1.418(16) . ?
C142 C143 1.375(17) . ?
C143 C144 1.31(2) . ?
C144 C145 1.37(2) . ?
C145 C146 1.431(16) . ?
N21 C22 1.305(16) . ?
N21 C26 1.381(15) . ?
C22 C23 1.483(18) . ?
C23 C24 1.33(2) . ?
C24 C25 1.40(2) . ?
C25 C26 1.381(19) . ?
C25 C27 1.43(2) . ?
C26 C34 1.383(19) . ?
C27 C28 1.32(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.44(3) . ?
C29 C34 1.504(19) . ?
C30 C31 1.38(3) . ?
C31 C32 1.383(18) . ?
C32 N33 1.274(17) . ?
N33 C34 1.400(18) . ?
N41 C42 1.331(11) . ?
N41 C46 1.332(11) . ?
C42 C43 1.370(13) . ?
C43 C44 1.407(15) . ?
C44 C45 1.345(16) . ?
C45 C46 1.377(15) . ?
N61 C62 1.315(17) . ?
N61 C66 1.384(18) . ?
C66 C76 1.38(2) . ?
C66 C65 1.41(2) . ?
C62 C63 1.38(2) . ?
C63 C64 1.30(4) . ?
C64 C65 1.35(4) . ?
C65 C68 1.43(3) . ?
C68 C70 1.39(5) . ?
C70 C71 1.44(4) . ?
C71 C72 1.40(3) . ?
C71 C76 1.50(2) . ?
C72 C73 1.27(3) . ?
C73 C74 1.45(2) . ?
C74 N75 1.323(18) . ?
N75 C76 1.36(2) . ?
