#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004779.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_7004779
loop_
_publ_author_name
'Jiang, Huiling'
'Stepowska, Elzbieta'
'Song, Datong'
_publ_section_title
;
 Aerobic oxidation of C(sp3)--H bonds of 4,5-diazafluorene promoted by
 coordination
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5879
_journal_page_last               5881
_journal_paper_doi               10.1039/b812561a
_journal_year                    2008
_chemical_formula_sum            'C48 H38 Cl4 N2 O P2 Ru'
_chemical_formula_weight         963.61
_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                 103.404(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1185(5)
_cell_length_b                   10.4850(4)
_cell_length_c                   29.4109(10)
_cell_measurement_reflns_used    19828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.97
_cell_volume                     4235.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19828
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0652
_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)+(0.1208P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                4732
_reflns_number_total             7337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812561a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004779
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44909(4) 0.13916(5) 0.114747(16) 0.0403(2) Uani 1 1 d . . .
Cl1 Cl 0.40593(12) 0.35873(14) 0.12710(6) 0.0495(4) Uani 1 1 d . . .
Cl2 Cl 0.42443(12) 0.15813(15) 0.03063(5) 0.0467(4) Uani 1 1 d . . .
P1 P 0.61412(12) 0.21531(15) 0.13071(5) 0.0400(4) Uani 1 1 d . . .
P2 P 0.28430(12) 0.06972(16) 0.10344(6) 0.0447(4) Uani 1 1 d . . .
O1 O 0.5600(4) -0.3317(5) 0.24097(18) 0.0672(14) Uani 1 1 d . . .
N1 N 0.4732(4) 0.0916(5) 0.18582(17) 0.0429(12) Uani 1 1 d . . .
N2 N 0.4883(4) -0.0514(5) 0.10889(17) 0.0422(12) Uani 1 1 d . . .
C1 C 0.4668(5) 0.1492(6) 0.2264(2) 0.0501(17) Uani 1 1 d . . .
H1A H 0.4463 0.2357 0.2257 0.060 Uiso 1 1 calc R . .
C2 C 0.4894(5) 0.0847(8) 0.2692(2) 0.0561(17) Uani 1 1 d . . .
H2A H 0.4867 0.1298 0.2969 0.067 Uiso 1 1 calc R . .
C3 C 0.5158(5) -0.0440(8) 0.2725(2) 0.060(2) Uani 1 1 d . . .
H3A H 0.5288 -0.0885 0.3015 0.072 Uiso 1 1 calc R . .
C4 C 0.5218(5) -0.1030(7) 0.2312(2) 0.0535(17) Uani 1 1 d . . .
C5 C 0.5444(5) -0.2385(7) 0.2166(3) 0.0562(18) Uani 1 1 d . . .
C6 C 0.5347(5) -0.2303(6) 0.1633(2) 0.0520(17) Uani 1 1 d . . .
C7 C 0.5358(5) -0.3134(7) 0.1275(3) 0.0570(18) Uani 1 1 d . . .
H7A H 0.5515 -0.4011 0.1330 0.068 Uiso 1 1 calc R . .
C8 C 0.5129(5) -0.2627(6) 0.0827(3) 0.0531(17) Uani 1 1 d . . .
H8A H 0.5129 -0.3174 0.0569 0.064 Uiso 1 1 calc R . .
C9 C 0.4897(5) -0.1339(6) 0.0741(2) 0.0442(15) Uani 1 1 d . . .
H9A H 0.4746 -0.1038 0.0428 0.053 Uiso 1 1 calc R . .
C10 C 0.5096(5) -0.1048(6) 0.1516(2) 0.0463(16) Uani 1 1 d . . .
C11 C 0.5020(4) -0.0306(6) 0.1914(2) 0.0438(15) Uani 1 1 d . . .
C12 C 0.6475(5) 0.3624(5) 0.1049(2) 0.0425(15) Uani 1 1 d . . .
C13 C 0.7280(5) 0.4348(6) 0.1265(2) 0.0482(16) Uani 1 1 d . . .
H13A H 0.7635 0.4120 0.1570 0.058 Uiso 1 1 calc R . .
C14 C 0.7574(5) 0.5385(6) 0.1046(2) 0.0531(17) Uani 1 1 d . . .
H14A H 0.8118 0.5875 0.1203 0.064 Uiso 1 1 calc R . .
C15 C 0.7078(5) 0.5720(6) 0.0596(2) 0.0498(16) Uani 1 1 d . . .
H15A H 0.7281 0.6436 0.0445 0.060 Uiso 1 1 calc R . .
C16 C 0.6292(5) 0.5009(6) 0.0374(2) 0.0536(17) Uani 1 1 d . . .
H16A H 0.5959 0.5230 0.0065 0.064 Uiso 1 1 calc R . .
C17 C 0.5971(5) 0.3967(6) 0.0592(2) 0.0472(16) Uani 1 1 d . . .
H17A H 0.5419 0.3491 0.0434 0.057 Uiso 1 1 calc R . .
C18 C 0.7108(5) 0.1118(6) 0.1183(2) 0.0433(15) Uani 1 1 d . . .
C19 C 0.6872(5) 0.0291(6) 0.0802(2) 0.0419(15) Uani 1 1 d . . .
H19A H 0.6222 0.0261 0.0619 0.050 Uiso 1 1 calc R . .
C20 C 0.7580(5) -0.0492(6) 0.0684(2) 0.0525(17) Uani 1 1 d . . .
H20A H 0.7402 -0.1082 0.0434 0.063 Uiso 1 1 calc R . .
C21 C 0.8548(5) -0.0409(7) 0.0934(2) 0.0550(17) Uani 1 1 d . . .
H21A H 0.9031 -0.0937 0.0853 0.066 Uiso 1 1 calc R . .
C22 C 0.8801(5) 0.0462(7) 0.1307(2) 0.0526(17) Uani 1 1 d . . .
H22A H 0.9460 0.0540 0.1474 0.063 Uiso 1 1 calc R . .
C23 C 0.8084(5) 0.1211(6) 0.1428(2) 0.0490(16) Uani 1 1 d . . .
H23A H 0.8258 0.1793 0.1681 0.059 Uiso 1 1 calc R . .
C24 C 0.6541(4) 0.2463(5) 0.1940(2) 0.0416(14) Uani 1 1 d . . .
C25 C 0.6262(5) 0.3601(6) 0.2125(2) 0.0450(16) Uani 1 1 d . . .
H25A H 0.5932 0.4245 0.1921 0.054 Uiso 1 1 calc R . .
C26 C 0.6472(5) 0.3786(6) 0.2608(2) 0.0475(16) Uani 1 1 d . . .
H26A H 0.6277 0.4553 0.2733 0.057 Uiso 1 1 calc R . .
C27 C 0.6958(5) 0.2866(6) 0.2905(2) 0.0516(17) Uani 1 1 d . . .
H27A H 0.7119 0.3011 0.3233 0.062 Uiso 1 1 calc R . .
C28 C 0.7212(5) 0.1728(7) 0.2727(2) 0.0488(16) Uani 1 1 d . . .
H28A H 0.7532 0.1080 0.2932 0.059 Uiso 1 1 calc R . .
C29 C 0.6999(5) 0.1540(6) 0.2251(2) 0.0454(15) Uani 1 1 d . . .
H29A H 0.7171 0.0753 0.2132 0.055 Uiso 1 1 calc R . .
C30 C 0.2324(4) 0.0706(7) 0.1549(2) 0.0530(17) Uani 1 1 d . . .
C31 C 0.2463(5) 0.1827(8) 0.1832(3) 0.064(2) Uani 1 1 d . . .
H31A H 0.2841 0.2510 0.1757 0.076 Uiso 1 1 calc R . .
C32 C 0.2052(6) 0.1934(11) 0.2216(3) 0.086(3) Uani 1 1 d . . .
H32A H 0.2146 0.2687 0.2401 0.103 Uiso 1 1 calc R . .
C33 C 0.1499(7) 0.0922(12) 0.2328(3) 0.094(3) Uani 1 1 d . . .
H33A H 0.1242 0.0981 0.2599 0.113 Uiso 1 1 calc R . .
C34 C 0.1326(6) -0.0130(10) 0.2060(3) 0.080(3) Uani 1 1 d . . .
H34A H 0.0930 -0.0792 0.2136 0.096 Uiso 1 1 calc R . .
C35 C 0.1735(5) -0.0253(8) 0.1665(3) 0.068(2) Uani 1 1 d . . .
H35A H 0.1606 -0.0997 0.1476 0.082 Uiso 1 1 calc R . .
C36 C 0.1867(5) 0.1507(6) 0.0615(2) 0.0492(16) Uani 1 1 d . . .
C37 C 0.0913(6) 0.1013(8) 0.0536(3) 0.076(2) Uani 1 1 d . . .
H37A H 0.0796 0.0243 0.0685 0.091 Uiso 1 1 calc R . .
C38 C 0.0154(6) 0.1637(8) 0.0247(3) 0.081(3) Uani 1 1 d . . .
H38A H -0.0485 0.1295 0.0198 0.097 Uiso 1 1 calc R . .
C39 C 0.0301(5) 0.2747(8) 0.0027(3) 0.069(2) Uani 1 1 d . . .
H39A H -0.0230 0.3167 -0.0174 0.083 Uiso 1 1 calc R . .
C40 C 0.1225(5) 0.3249(7) 0.0101(2) 0.0560(18) Uani 1 1 d . . .
H40A H 0.1331 0.4024 -0.0047 0.067 Uiso 1 1 calc R . .
C41 C 0.1998(5) 0.2626(6) 0.0391(2) 0.0504(16) Uani 1 1 d . . .
H41A H 0.2633 0.2978 0.0437 0.060 Uiso 1 1 calc R . .
C42 C 0.2701(5) -0.0966(6) 0.0826(2) 0.0506(17) Uani 1 1 d . . .
C43 C 0.2471(5) -0.1222(7) 0.0350(2) 0.0533(18) Uani 1 1 d . . .
H43A H 0.2320 -0.0539 0.0133 0.064 Uiso 1 1 calc R . .
C44 C 0.2461(5) -0.2452(8) 0.0192(3) 0.067(2) Uani 1 1 d . . .
H44A H 0.2284 -0.2613 -0.0135 0.081 Uiso 1 1 calc R . .
C45 C 0.2702(6) -0.3460(8) 0.0498(4) 0.076(2) Uani 1 1 d . . .
H45A H 0.2714 -0.4306 0.0384 0.092 Uiso 1 1 calc R . .
C46 C 0.2927(6) -0.3213(7) 0.0977(4) 0.075(2) Uani 1 1 d . . .
H46A H 0.3068 -0.3903 0.1192 0.090 Uiso 1 1 calc R . .
C47 C 0.2949(5) -0.1991(7) 0.1143(3) 0.0576(18) Uani 1 1 d . . .
H47A H 0.3131 -0.1832 0.1469 0.069 Uiso 1 1 calc R . .
Cl3 Cl 1.1861(3) 0.5114(4) 0.17450(13) 0.1410(12) Uani 1 1 d . . .
Cl4 Cl 1.0039(5) 0.4992(9) 0.10398(17) 0.095(2) Uani 0.40 1 d P . .
C48 C 1.1150(9) 0.4616(12) 0.1201(4) 0.124(4) Uani 1 1 d . . .
Cl4A Cl 1.0417(6) 0.6248(12) 0.1116(2) 0.096(3) Uani 0.30 1 d P . .
Cl4B Cl 1.0104(8) 0.3628(12) 0.1125(3) 0.124(4) Uani 0.30 1 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'
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'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N1 82.5(2) . . ?
N2 Ru1 P2 88.01(14) . . ?
N1 Ru1 P2 89.68(14) . . ?
N2 Ru1 P1 94.02(14) . . ?
N1 Ru1 P1 87.60(14) . . ?
P2 Ru1 P1 176.36(6) . . ?
N2 Ru1 Cl2 88.42(14) . . ?
N1 Ru1 Cl2 170.88(15) . . ?
P2 Ru1 Cl2 88.74(6) . . ?
P1 Ru1 Cl2 94.33(6) . . ?
N2 Ru1 Cl1 176.22(14) . . ?
N1 Ru1 Cl1 93.69(15) . . ?
P2 Ru1 Cl1 92.28(6) . . ?
P1 Ru1 Cl1 85.49(6) . . ?
Cl2 Ru1 Cl1 95.35(6) . . ?
C12 P1 C24 102.8(3) . . ?
C12 P1 C18 98.1(3) . . ?
C24 P1 C18 103.6(3) . . ?
C12 P1 Ru1 122.0(2) . . ?
C24 P1 Ru1 108.2(2) . . ?
C18 P1 Ru1 119.6(2) . . ?
C30 P2 C36 99.9(3) . . ?
C30 P2 C42 104.3(3) . . ?
C36 P2 C42 102.0(3) . . ?
C30 P2 Ru1 116.6(2) . . ?
C36 P2 Ru1 120.6(2) . . ?
C42 P2 Ru1 111.3(2) . . ?
C11 N1 C1 113.3(5) . . ?
C11 N1 Ru1 108.9(4) . . ?
C1 N1 Ru1 137.8(4) . . ?
C9 N2 C10 113.9(5) . . ?
C9 N2 Ru1 136.8(4) . . ?
C10 N2 Ru1 109.1(4) . . ?
N1 C1 C2 121.8(6) . . ?
C3 C2 C1 122.1(6) . . ?
C4 C3 C2 116.1(6) . . ?
C11 C4 C3 117.5(7) . . ?
C11 C4 C5 106.7(6) . . ?
C3 C4 C5 135.8(6) . . ?
O1 C5 C4 127.3(7) . . ?
O1 C5 C6 127.7(7) . . ?
C4 C5 C6 104.9(5) . . ?
C7 C6 C10 117.6(6) . . ?
C7 C6 C5 136.9(6) . . ?
C10 C6 C5 105.2(6) . . ?
C6 C7 C8 116.3(6) . . ?
C7 C8 C9 122.4(6) . . ?
N2 C9 C8 121.8(6) . . ?
N2 C10 C6 128.0(6) . . ?
N2 C10 C11 119.7(6) . . ?
C6 C10 C11 112.2(6) . . ?
N1 C11 C4 129.1(6) . . ?
N1 C11 C10 119.8(5) . . ?
C4 C11 C10 111.0(6) . . ?
C13 C12 C17 118.2(6) . . ?
C13 C12 P1 122.2(5) . . ?
C17 C12 P1 119.2(5) . . ?
C14 C13 C12 121.4(6) . . ?
C13 C14 C15 120.3(6) . . ?
C16 C15 C14 119.4(6) . . ?
C15 C16 C17 121.3(6) . . ?
C16 C17 C12 119.4(6) . . ?
C19 C18 C23 118.7(6) . . ?
C19 C18 P1 118.3(5) . . ?
C23 C18 P1 122.7(5) . . ?
C18 C19 C20 120.8(6) . . ?
C21 C20 C19 120.2(6) . . ?
C20 C21 C22 119.4(6) . . ?
C23 C22 C21 119.8(6) . . ?
C22 C23 C18 121.0(6) . . ?
C29 C24 C25 117.9(6) . . ?
C29 C24 P1 122.1(5) . . ?
C25 C24 P1 119.5(5) . . ?
C26 C25 C24 119.9(6) . . ?
C27 C26 C25 120.4(6) . . ?
C26 C27 C28 120.1(6) . . ?
C29 C28 C27 119.5(6) . . ?
C28 C29 C24 122.1(6) . . ?
C35 C30 C31 117.3(7) . . ?
C35 C30 P2 125.1(6) . . ?
C31 C30 P2 117.4(6) . . ?
C32 C31 C30 121.0(8) . . ?
C31 C32 C33 119.4(9) . . ?
C34 C33 C32 121.2(9) . . ?
C33 C34 C35 120.1(9) . . ?
C30 C35 C34 120.9(8) . . ?
C41 C36 C37 117.5(6) . . ?
C41 C36 P2 123.6(5) . . ?
C37 C36 P2 118.7(5) . . ?
C38 C37 C36 120.4(7) . . ?
C37 C38 C39 121.1(7) . . ?
C38 C39 C40 119.5(7) . . ?
C39 C40 C41 120.0(7) . . ?
C36 C41 C40 121.5(7) . . ?
C43 C42 C47 118.8(7) . . ?
C43 C42 P2 120.0(5) . . ?
C47 C42 P2 120.6(5) . . ?
C44 C43 C42 120.5(7) . . ?
C43 C44 C45 121.1(8) . . ?
C44 C45 C46 118.8(8) . . ?
C47 C46 C45 120.9(8) . . ?
C46 C47 C42 119.8(7) . . ?
Cl4A Cl4 Cl4B 151.7(8) . . ?
Cl4A Cl4 C48 82.7(7) . . ?
Cl4B Cl4 C48 71.5(6) . . ?
Cl4 C48 Cl3 121.0(8) . . ?
Cl4 C48 Cl4B 50.9(6) . . ?
Cl3 C48 Cl4B 124.7(7) . . ?
Cl4 C48 Cl4A 45.2(5) . . ?
Cl3 C48 Cl4A 91.6(6) . . ?
Cl4B C48 Cl4A 95.3(8) . . ?
Cl4 Cl4A C48 52.1(6) . . ?
Cl4 Cl4B C48 57.6(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 N2 2.091(5) . ?
Ru1 N1 2.098(5) . ?
Ru1 P2 2.3864(17) . ?
Ru1 P1 2.4041(17) . ?
Ru1 Cl2 2.4252(16) . ?
Ru1 Cl1 2.4303(16) . ?
P1 C12 1.828(6) . ?
P1 C24 1.844(6) . ?
P1 C18 1.846(7) . ?
P2 C30 1.828(7) . ?
P2 C36 1.831(7) . ?
P2 C42 1.844(7) . ?
O1 C5 1.202(8) . ?
N1 C11 1.343(8) . ?
N1 C1 1.359(8) . ?
N2 C9 1.344(8) . ?
N2 C10 1.345(8) . ?
C1 C2 1.401(9) . ?
C2 C3 1.397(10) . ?
C3 C4 1.383(10) . ?
C4 C11 1.369(9) . ?
C4 C5 1.539(10) . ?
C5 C6 1.545(10) . ?
C6 C7 1.370(10) . ?
C6 C10 1.384(9) . ?
C7 C8 1.388(10) . ?
C8 C9 1.399(8) . ?
C10 C11 1.430(9) . ?
C12 C13 1.392(9) . ?
C12 C17 1.416(9) . ?
C13 C14 1.376(9) . ?
C14 C15 1.391(9) . ?
C15 C16 1.371(9) . ?
C16 C17 1.395(9) . ?
C18 C19 1.396(8) . ?
C18 C23 1.402(9) . ?
C19 C20 1.397(9) . ?
C20 C21 1.396(9) . ?
C21 C22 1.408(9) . ?
C22 C23 1.392(9) . ?
C24 C29 1.384(8) . ?
C24 C25 1.405(8) . ?
C25 C26 1.398(9) . ?
C26 C27 1.373(9) . ?
C27 C28 1.383(9) . ?
C28 C29 1.378(9) . ?
C30 C35 1.396(10) . ?
C30 C31 1.428(11) . ?
C31 C32 1.388(11) . ?
C32 C33 1.401(14) . ?
C33 C34 1.345(13) . ?
C34 C35 1.418(11) . ?
C36 C41 1.379(9) . ?
C36 C37 1.412(10) . ?
C37 C38 1.370(10) . ?
C38 C39 1.371(11) . ?
C39 C40 1.376(10) . ?
C40 C41 1.383(9) . ?
C42 C43 1.387(9) . ?
C42 C47 1.412(10) . ?
C43 C44 1.371(9) . ?
C44 C45 1.379(11) . ?
C45 C46 1.396(13) . ?
C46 C47 1.369(11) . ?
Cl3 C48 1.759(11) . ?
Cl4 Cl4A 1.420(12) . ?
Cl4 Cl4B 1.452(13) . ?
Cl4 C48 1.581(14) . ?
C48 Cl4B 1.775(14) . ?
C48 Cl4A 1.986(17) . ?
