#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310403.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_4310403
loop_
_publ_author_name
'Rama Acharyya'
'Falguni Basuli'
'Ren-Zhang Wang'
'Thomas C. W. Mak'
'Samaresh Bhattacharya'
_publ_section_title
;
 Iridium(III) Complexes Formed by O-H and/Or C-H Activation of
 2-(Arylazo)phenols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              704
_journal_page_last               711
_journal_paper_doi               10.1021/ic034785w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C49.5 H42.75 Cl Ir N2.25 O P2'
_chemical_formula_weight         974.70
_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                104.7540(10)
_cell_angle_beta                 98.5050(10)
_cell_angle_gamma                113.6240(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1611(6)
_cell_length_b                   13.8131(7)
_cell_length_c                   14.9683(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2137.25(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14450
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             975
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                8399
_reflns_number_total             10104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034785wsi20030708_080935.cif
_cod_data_source_block           irs2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2137.24(19)
_cod_original_formula_sum        'C49.50 H42.75 Cl Ir N2.25 O P2'
_cod_database_code               4310403
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
Ir1 Ir 0.494777(11) 0.360607(10) 0.230485(9) 0.02969(4) Uani 1 1 d D . .
H1 H 0.420(3) 0.394(3) 0.274(2) 0.060 Uiso 1 1 d D . .
H2 H 0.488(3) 0.318(3) 0.307(2) 0.060 Uiso 1 1 d D . .
P1 P 0.29741(7) 0.21479(6) 0.15136(6) 0.02981(18) Uani 1 1 d . . .
C1 C 0.2316(3) 0.1055(3) 0.2034(2) 0.0340(7) Uani 1 1 d . . .
C2 C 0.1452(3) -0.0044(3) 0.1464(3) 0.0438(9) Uani 1 1 d . . .
H2A H 0.1203 -0.0237 0.0799 0.053 Uiso 1 1 calc R . .
C3 C 0.0961(4) -0.0850(3) 0.1874(3) 0.0548(11) Uani 1 1 d . . .
H3A H 0.0381 -0.1581 0.1484 0.066 Uiso 1 1 calc R . .
C4 C 0.1319(4) -0.0583(4) 0.2853(4) 0.0701(13) Uani 1 1 d . . .
H4A H 0.0997 -0.1135 0.3124 0.084 Uiso 1 1 calc R . .
C5 C 0.2157(4) 0.0505(4) 0.3432(3) 0.0702(13) Uani 1 1 d . . .
H5A H 0.2386 0.0695 0.4097 0.084 Uiso 1 1 calc R . .
C6 C 0.2659(3) 0.1318(3) 0.3022(3) 0.0506(10) Uani 1 1 d . . .
H6A H 0.3233 0.2049 0.3416 0.061 Uiso 1 1 calc R . .
C7 C 0.2817(3) 0.1340(2) 0.0285(2) 0.0329(7) Uani 1 1 d . . .
C8 C 0.3441(3) 0.0682(3) 0.0141(3) 0.0429(9) Uani 1 1 d . . .
H8A H 0.3869 0.0612 0.0669 0.051 Uiso 1 1 calc R . .
C9 C 0.3433(4) 0.0139(3) -0.0768(3) 0.0517(10) Uani 1 1 d . . .
H9A H 0.3845 -0.0303 -0.0852 0.062 Uiso 1 1 calc R . .
C10 C 0.2817(4) 0.0247(3) -0.1550(3) 0.0627(12) Uani 1 1 d . . .
H10A H 0.2822 -0.0112 -0.2165 0.075 Uiso 1 1 calc R . .
C11 C 0.2194(4) 0.0885(4) -0.1426(3) 0.0687(13) Uani 1 1 d . . .
H11A H 0.1767 0.0949 -0.1959 0.082 Uiso 1 1 calc R . .
C12 C 0.2195(4) 0.1432(3) -0.0516(3) 0.0505(10) Uani 1 1 d . . .
H12A H 0.1774 0.1867 -0.0441 0.061 Uiso 1 1 calc R . .
C13 C 0.1778(3) 0.2627(3) 0.1330(2) 0.0339(7) Uani 1 1 d . . .
C14 C 0.2117(3) 0.3683(3) 0.1250(3) 0.0403(8) Uani 1 1 d . . .
H14A H 0.2950 0.4149 0.1316 0.048 Uiso 1 1 calc R . .
C15 C 0.1226(3) 0.4049(3) 0.1073(3) 0.0468(9) Uani 1 1 d . . .
H15A H 0.1459 0.4750 0.1008 0.056 Uiso 1 1 calc R . .
C16 C 0.0003(3) 0.3377(3) 0.0993(3) 0.0485(10) Uani 1 1 d . . .
H16A H -0.0590 0.3629 0.0882 0.058 Uiso 1 1 calc R . .
C17 C -0.0350(3) 0.2344(3) 0.1074(3) 0.0476(9) Uani 1 1 d . . .
H17A H -0.1184 0.1892 0.1014 0.057 Uiso 1 1 calc R . .
C18 C 0.0530(3) 0.1957(3) 0.1248(3) 0.0415(8) Uani 1 1 d . . .
H18A H 0.0283 0.1252 0.1308 0.050 Uiso 1 1 calc R . .
P2 P 0.66055(8) 0.53084(7) 0.32431(6) 0.03260(19) Uani 1 1 d . . .
C19 C 0.7340(3) 0.5511(3) 0.4474(2) 0.0362(8) Uani 1 1 d . . .
C20 C 0.8014(4) 0.6571(3) 0.5177(3) 0.0626(12) Uani 1 1 d . . .
H20A H 0.8060 0.7196 0.5024 0.075 Uiso 1 1 calc R . .
C21 C 0.8614(4) 0.6725(4) 0.6090(3) 0.0716(13) Uani 1 1 d . . .
H21A H 0.9068 0.7449 0.6543 0.086 Uiso 1 1 calc R . .
C22 C 0.8550(3) 0.5831(4) 0.6337(3) 0.0564(11) Uani 1 1 d . . .
H22A H 0.8935 0.5932 0.6962 0.068 Uiso 1 1 calc R . .
C23 C 0.7912(4) 0.4778(4) 0.5657(3) 0.0701(13) Uani 1 1 d . . .
H23A H 0.7892 0.4163 0.5815 0.084 Uiso 1 1 calc R . .
C24 C 0.7295(4) 0.4612(3) 0.4738(3) 0.0573(11) Uani 1 1 d . . .
H24A H 0.6843 0.3885 0.4291 0.069 Uiso 1 1 calc R . .
C25 C 0.6219(3) 0.6491(3) 0.3447(2) 0.0406(8) Uani 1 1 d . . .
C26 C 0.5225(4) 0.6408(3) 0.3820(3) 0.0645(12) Uani 1 1 d . . .
H26A H 0.4738 0.5744 0.3913 0.077 Uiso 1 1 calc R . .
C27 C 0.4944(5) 0.7298(4) 0.4057(4) 0.0810(16) Uani 1 1 d . . .
H27A H 0.4288 0.7234 0.4326 0.097 Uiso 1 1 calc R . .
C28 C 0.5611(5) 0.8261(4) 0.3902(3) 0.0690(13) Uani 1 1 d . . .
H28A H 0.5399 0.8848 0.4046 0.083 Uiso 1 1 calc R . .
C29 C 0.6586(5) 0.8364(3) 0.3537(3) 0.0738(14) Uani 1 1 d . . .
H29A H 0.7051 0.9027 0.3434 0.089 Uiso 1 1 calc R . .
C30 C 0.6900(4) 0.7481(3) 0.3312(3) 0.0574(11) Uani 1 1 d . . .
H30A H 0.7580 0.7566 0.3068 0.069 Uiso 1 1 calc R . .
C31 C 0.7911(3) 0.5724(3) 0.2716(3) 0.0384(8) Uani 1 1 d . . .
C32 C 0.7714(3) 0.5882(3) 0.1844(3) 0.0463(9) Uani 1 1 d . . .
H32A H 0.6956 0.5852 0.1577 0.056 Uiso 1 1 calc R . .
C33 C 0.8616(4) 0.6083(3) 0.1361(3) 0.0571(11) Uani 1 1 d . . .
H33A H 0.8467 0.6197 0.0778 0.069 Uiso 1 1 calc R . .
C34 C 0.9728(4) 0.6117(3) 0.1738(4) 0.0660(12) Uani 1 1 d . . .
H34A H 1.0337 0.6248 0.1411 0.079 Uiso 1 1 calc R . .
C35 C 0.9942(4) 0.5955(4) 0.2600(4) 0.0702(13) Uani 1 1 d . . .
H35A H 1.0702 0.5982 0.2858 0.084 Uiso 1 1 calc R . .
C36 C 0.9045(4) 0.5754(3) 0.3092(3) 0.0538(10) Uani 1 1 d . . .
H36A H 0.9200 0.5638 0.3673 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.71654(12) 0.13622(10) 0.53593(8) 0.0742(3) Uani 1 1 d . . .
O1 O 0.4844(2) 0.40578(17) 0.10223(16) 0.0361(5) Uani 1 1 d . . .
N1 N 0.6755(3) 0.2508(2) 0.1828(2) 0.0428(7) Uani 1 1 d . . .
N2 N 0.6022(2) 0.2913(2) 0.15798(19) 0.0323(6) Uani 1 1 d . . .
C37 C 0.5726(3) 0.1604(3) 0.2902(3) 0.0431(9) Uani 1 1 d . . .
H37A H 0.4936 0.1354 0.2496 0.052 Uiso 1 1 calc R . .
C38 C 0.5837(4) 0.1317(3) 0.3718(3) 0.0495(10) Uani 1 1 d . . .
H38A H 0.5128 0.0883 0.3868 0.059 Uiso 1 1 calc R . .
C39 C 0.7018(4) 0.1685(3) 0.4309(3) 0.0521(10) Uani 1 1 d . . .
C40 C 0.8066(4) 0.2311(3) 0.4091(3) 0.0587(11) Uani 1 1 d . . .
H40A H 0.8854 0.2555 0.4497 0.070 Uiso 1 1 calc R . .
C41 C 0.7954(4) 0.2582(3) 0.3266(3) 0.0555(10) Uani 1 1 d . . .
H41A H 0.8667 0.2981 0.3103 0.067 Uiso 1 1 calc R . .
C42 C 0.6780(3) 0.2260(3) 0.2680(3) 0.0409(9) Uani 1 1 d . . .
C43 C 0.5345(3) 0.3627(3) 0.0433(2) 0.0341(7) Uani 1 1 d . . .
C44 C 0.5980(3) 0.3018(3) 0.0668(2) 0.0338(7) Uani 1 1 d . . .
C45 C 0.6481(3) 0.2535(3) 0.0005(3) 0.0405(8) Uani 1 1 d . . .
H45A H 0.6890 0.2137 0.0174 0.049 Uiso 1 1 calc R . .
C46 C 0.6383(3) 0.2637(3) -0.0881(3) 0.0457(9) Uani 1 1 d . . .
C47 C 0.5815(3) 0.3282(3) -0.1103(3) 0.0468(9) Uani 1 1 d . . .
H47A H 0.5779 0.3389 -0.1694 0.056 Uiso 1 1 calc R . .
C48 C 0.5313(3) 0.3761(3) -0.0474(3) 0.0463(9) Uani 1 1 d . . .
H48A H 0.4942 0.4183 -0.0647 0.056 Uiso 1 1 calc R . .
C49 C 0.6821(4) 0.2041(4) -0.1641(3) 0.0763(14) Uani 1 1 d . . .
H49A H 0.7186 0.1635 -0.1383 0.114 Uiso 1 1 calc R . .
H49B H 0.7432 0.2587 -0.1829 0.114 Uiso 1 1 calc R . .
H49C H 0.6120 0.1524 -0.2193 0.114 Uiso 1 1 calc R . .
N3 N -0.0369(10) 0.0564(9) 0.4244(9) 0.105(4) Uani 0.50 1 d PDU . .
C50 C -0.016(3) 0.0107(19) 0.4703(14) 0.143(8) Uani 0.50 1 d PDU . .
C51 C 0.020(2) -0.0738(14) 0.5028(11) 0.103(5) Uani 0.50 1 d PDU . .
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'
P P 0.1023 0.0942 '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'
Ir Ir -1.4442 7.9887 '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
H1 Ir1 H2 75.4(19) . . ?
H1 Ir1 O1 104.4(15) . . ?
H2 Ir1 O1 172.9(13) . . ?
H1 Ir1 N2 174.7(14) . . ?
H2 Ir1 N2 101.9(14) . . ?
O1 Ir1 N2 77.68(9) . . ?
H1 Ir1 P2 88.3(14) . . ?
H2 Ir1 P2 93.1(14) . . ?
O1 Ir1 P2 93.97(6) . . ?
N2 Ir1 P2 96.41(7) . . ?
H1 Ir1 P1 76.3(14) . . ?
H2 Ir1 P1 86.7(13) . . ?
O1 Ir1 P1 86.34(6) . . ?
N2 Ir1 P1 99.14(7) . . ?
P2 Ir1 P1 164.15(3) . . ?
C7 P1 C1 102.93(15) . . ?
C7 P1 C13 102.50(14) . . ?
C1 P1 C13 104.11(15) . . ?
C7 P1 Ir1 113.72(10) . . ?
C1 P1 Ir1 118.74(11) . . ?
C13 P1 Ir1 113.02(10) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 P1 119.9(3) . . ?
C2 C1 P1 121.8(3) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C4 C5 C6 119.9(4) . . ?
C1 C6 C5 120.8(4) . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 119.3(3) . . ?
C9 C8 C7 121.1(4) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 119.9(4) . . ?
C10 C11 C12 120.5(4) . . ?
C11 C12 C7 120.6(3) . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 P1 119.4(3) . . ?
C18 C13 P1 122.1(2) . . ?
C15 C14 C13 120.6(3) . . ?
C16 C15 C14 120.0(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 120.5(3) . . ?
C13 C18 C17 119.9(3) . . ?
C19 P2 C31 103.86(16) . . ?
C19 P2 C25 100.88(15) . . ?
C31 P2 C25 104.16(16) . . ?
C19 P2 Ir1 119.26(11) . . ?
C31 P2 Ir1 113.30(11) . . ?
C25 P2 Ir1 113.57(11) . . ?
C24 C19 C20 116.8(3) . . ?
C24 C19 P2 121.1(3) . . ?
C20 C19 P2 122.0(3) . . ?
C21 C20 C19 121.9(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C24 121.0(4) . . ?
C19 C24 C23 120.8(3) . . ?
C30 C25 C26 117.5(3) . . ?
C30 C25 P2 124.4(3) . . ?
C26 C25 P2 118.0(3) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 120.9(5) . . ?
C29 C28 C27 119.5(4) . . ?
C28 C29 C30 120.4(4) . . ?
C25 C30 C29 120.8(4) . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 P2 118.5(3) . . ?
C36 C31 P2 122.9(3) . . ?
C33 C32 C31 121.5(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 C36 120.9(4) . . ?
C35 C36 C31 120.0(4) . . ?
C43 O1 Ir1 112.32(19) . . ?
N2 N1 C42 118.7(3) . . ?
N1 N2 C44 113.6(3) . . ?
N1 N2 Ir1 134.1(2) . . ?
C44 N2 Ir1 112.03(19) . . ?
C38 C37 C42 120.7(3) . . ?
C37 C38 C39 119.0(4) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 Cl1 119.6(3) . . ?
C38 C39 Cl1 119.3(4) . . ?
C39 C40 C41 119.8(4) . . ?
C40 C41 C42 120.3(4) . . ?
C37 C42 C41 119.0(4) . . ?
C37 C42 N1 124.3(3) . . ?
C41 C42 N1 116.2(4) . . ?
O1 C43 C48 121.6(3) . . ?
O1 C43 C44 122.2(3) . . ?
C48 C43 C44 116.2(3) . . ?
N2 C44 C45 123.8(3) . . ?
N2 C44 C43 115.3(3) . . ?
C45 C44 C43 120.8(3) . . ?
C46 C45 C44 121.4(3) . . ?
C45 C46 C47 118.3(3) . . ?
C45 C46 C49 122.4(3) . . ?
C47 C46 C49 119.3(4) . . ?
C48 C47 C46 121.7(4) . . ?
C47 C48 C43 121.5(3) . . ?
C51 N3 C50 49.1(16) 2_556 . ?
C51 C50 C50 105(3) 2_556 2_556 ?
C51 C50 N3 60.4(13) 2_556 . ?
C50 C50 N3 164(3) 2_556 . ?
C51 C50 C51 138.3(19) 2_556 . ?
C50 C50 C51 33.5(16) 2_556 . ?
N3 C50 C51 160.6(16) . . ?
C50 C51 N3 70.5(16) 2_556 2_556 ?
C50 C51 C50 41.7(19) 2_556 . ?
N3 C51 C50 112.0(15) 2_556 . ?
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
Ir1 H1 1.36(3) . ?
Ir1 H2 1.42(3) . ?
Ir1 O1 2.166(2) . ?
Ir1 N2 2.167(2) . ?
Ir1 P2 2.2906(8) . ?
Ir1 P1 2.3000(8) . ?
P1 C7 1.828(3) . ?
P1 C1 1.828(3) . ?
P1 C13 1.838(3) . ?
C1 C6 1.383(5) . ?
C1 C2 1.391(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.370(6) . ?
C4 C5 1.378(6) . ?
C5 C6 1.386(5) . ?
C7 C12 1.383(5) . ?
C7 C8 1.396(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.368(6) . ?
C10 C11 1.371(6) . ?
C11 C12 1.378(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.391(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.367(5) . ?
C16 C17 1.360(5) . ?
C17 C18 1.394(5) . ?
P2 C19 1.822(3) . ?
P2 C31 1.828(4) . ?
P2 C25 1.840(3) . ?
C19 C24 1.379(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.371(5) . ?
C21 C22 1.354(6) . ?
C22 C23 1.364(5) . ?
C23 C24 1.380(5) . ?
C25 C30 1.371(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.353(6) . ?
C28 C29 1.349(6) . ?
C29 C30 1.395(5) . ?
C31 C32 1.379(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.376(5) . ?
C33 C34 1.364(6) . ?
C34 C35 1.371(6) . ?
C35 C36 1.380(6) . ?
Cl1 C39 1.743(4) . ?
O1 C43 1.299(4) . ?
N1 N2 1.286(3) . ?
N1 C42 1.401(5) . ?
N2 C44 1.404(4) . ?
C37 C38 1.382(5) . ?
C37 C42 1.386(5) . ?
C38 C39 1.383(5) . ?
C39 C40 1.365(6) . ?
C40 C41 1.383(6) . ?
C41 C42 1.388(5) . ?
C43 C48 1.413(5) . ?
C43 C44 1.420(4) . ?
C44 C45 1.405(5) . ?
C45 C46 1.361(5) . ?
C46 C47 1.400(5) . ?
C46 C49 1.520(5) . ?
C47 C48 1.368(5) . ?
N3 C51 1.02(2) 2_556 ?
N3 C50 1.110(5) . ?
C50 C51 0.89(3) 2_556 ?
C50 C50 1.07(3) 2_556 ?
C50 C51 1.559(5) . ?
C51 C50 0.89(3) 2_556 ?
C51 N3 1.02(2) 2_556 ?
