#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:52:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/30/1553006.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_1553006
loop_
_publ_author_name
'Zhou, Xiaoxi'
'Zhang, Chunhong'
'Lin, Yumei'
'He, Xumin'
'Zhang, Yan'
'Wang, Jianbo'
'Xia, Haiping'
_publ_section_title
;
 1,2-Migration in the reactions of ruthenium vinyl carbene with propargyl
 alcohols
;
_journal_issue                   9
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              1077
_journal_paper_doi               10.1039/C4QO00152D
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C48 H42 B Cl2 F4 N O P2 Ru, C1.5 Cl3 H3'
_chemical_formula_sum            'C49.5 H45 B Cl5 F4 N O P2 Ru'
_chemical_formula_weight         1096.93
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 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                 90.758(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3968(8)
_cell_length_b                   10.7057(4)
_cell_length_c                   19.1358(7)
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.9755
_cell_measurement_theta_min      2.7757
_cell_volume                     4792.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.355
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0448
_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)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                7137
_reflns_number_total             8438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qo00152d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C49.50 H45 B Cl5 F4 N O P2 Ru'
_cod_database_code               1553006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ru1 Ru -0.253369(12) -0.28930(2) -0.067617(14) 0.01369(10) Uani 1 1 d .
P2 P -0.29111(4) -0.02314(8) 0.12862(5) 0.0165(2) Uani 1 1 d .
P1 P -0.17730(4) -0.41898(9) -0.03981(5) 0.0173(2) Uani 1 1 d .
Cl2 Cl -0.19161(4) -0.11201(8) -0.08123(5) 0.0219(2) Uani 1 1 d .
Cl1 Cl -0.23354(4) -0.34655(9) -0.18800(4) 0.0236(2) Uani 1 1 d .
Cl2S Cl 0.01514(7) -0.16901(15) 0.02858(8) 0.0721(4) Uani 1 1 d .
C9 C -0.28219(15) -0.3243(3) 0.03652(17) 0.0172(8) Uani 1 1 d .
H9A H -0.2582 -0.3825 0.0634 0.021 Uiso 1 1 calc R
O1 O -0.31511(10) -0.4318(2) -0.07767(12) 0.0204(6) Uani 1 1 d .
Cl1S Cl 0.04008(9) -0.1019(3) 0.17248(11) 0.1211(8) Uani 1 1 d .
N1 N -0.32745(12) -0.1796(3) -0.10442(14) 0.0161(6) Uani 1 1 d .
C1 C -0.26093(15) -0.2024(3) 0.03350(17) 0.0151(7) Uani 1 1 d .
H1A H -0.2238 -0.1946 0.0575 0.018 Uiso 1 1 calc R
F4 F 0.46687(12) 0.3576(3) -0.09568(18) 0.0651(9) Uani 1 1 d .
C133 C -0.31259(18) 0.2263(3) 0.15519(19) 0.0235(9) Uani 1 1 d .
H13A H -0.2741 0.2316 0.1675 0.028 Uiso 1 1 calc R
C220 C -0.19831(16) -0.5811(3) -0.05544(19) 0.0218(8) Uani 1 1 d .
C4 C -0.35146(15) -0.0777(3) -0.07366(18) 0.0185(8) Uani 1 1 d .
C132 C -0.39497(16) 0.1053(4) 0.11876(19) 0.0250(9) Uani 1 1 d .
H13B H -0.4117 0.0289 0.1077 0.030 Uiso 1 1 calc R
C130 C -0.33677(15) 0.1113(3) 0.13605(18) 0.0192(8) Uani 1 1 d .
C3 C -0.33256(15) -0.0355(3) -0.00427(18) 0.0178(8) Uani 1 1 d .
H3A H -0.3482 0.0399 0.0102 0.021 Uiso 1 1 calc R
F3 F 0.53491(15) 0.2287(3) -0.0505(2) 0.0910(13) Uani 1 1 d .
C7 C -0.39957(17) -0.1618(4) -0.1948(2) 0.0288(9) Uani 1 1 d .
H7A H -0.4153 -0.1937 -0.2359 0.035 Uiso 1 1 calc R
C8 C -0.35302(16) -0.2185(4) -0.16391(19) 0.0240(9) Uani 1 1 d .
H8A H -0.3381 -0.2888 -0.1857 0.029 Uiso 1 1 calc R
C116 C -0.21895(15) 0.0251(3) 0.14522(19) 0.0192(8) Uani 1 1 d .
C228 C -0.19840(19) -0.7664(4) -0.1273(2) 0.0360(11) Uani 1 1 d .
H22A H -0.1831 -0.8117 -0.1641 0.043 Uiso 1 1 calc R
C131 C -0.42750(18) 0.2129(4) 0.1181(2) 0.0299(10) Uani 1 1 d .
H13C H -0.4660 0.2089 0.1055 0.036 Uiso 1 1 calc R
C224 C -0.17651(17) -0.6501(4) -0.1104(2) 0.0292(9) Uani 1 1 d .
H22B H -0.1467 -0.6176 -0.1364 0.035 Uiso 1 1 calc R
C230 C -0.10873(15) -0.4068(3) -0.08448(19) 0.0207(8) Uani 1 1 d .
C120 C -0.30802(16) -0.1456(3) 0.18943(18) 0.0185(8) Uani 1 1 d .
C2 C -0.29640(14) -0.0883(3) 0.04137(18) 0.0160(8) Uani 1 1 d .
C218 C -0.12738(16) -0.2991(4) 0.0729(2) 0.0277(9) Uani 1 1 d .
H21A H -0.1227 -0.2352 0.0406 0.033 Uiso 1 1 calc R
C127 C -0.33131(19) -0.3460(4) 0.2758(2) 0.0364(11) Uani 1 1 d .
H12A H -0.3396 -0.4135 0.3046 0.044 Uiso 1 1 calc R
C11 C -0.35115(16) -0.4402(3) -0.0316(2) 0.0238(9) Uani 1 1 d .
F2 F 0.49629(19) 0.1838(4) -0.1513(2) 0.1064(15) Uani 1 1 d .
C5 C -0.39768(17) -0.0160(4) -0.1031(2) 0.0267(9) Uani 1 1 d .
H5A H -0.4121 0.0547 -0.0813 0.032 Uiso 1 1 calc R
C10 C -0.34403(15) -0.3609(3) 0.03145(19) 0.0199(8) Uani 1 1 d .
H10A H -0.3550 -0.4069 0.0728 0.024 Uiso 1 1 calc R
H10B H -0.3679 -0.2871 0.0276 0.024 Uiso 1 1 calc R
C210 C -0.15230(15) -0.4116(4) 0.05170(19) 0.0217(8) Uani 1 1 d .
C126 C -0.27945(18) -0.3394(4) 0.24328(19) 0.0273(9) Uani 1 1 d .
H12B H -0.2526 -0.4024 0.2503 0.033 Uiso 1 1 calc R
C115 C -0.18358(17) 0.0526(4) 0.0903(2) 0.0306(10) Uani 1 1 d .
H11A H -0.1964 0.0431 0.0445 0.037 Uiso 1 1 calc R
C235 C -0.09896(17) -0.3219(4) -0.1369(2) 0.0281(9) Uani 1 1 d .
H23A H -0.1280 -0.2675 -0.1507 0.034 Uiso 1 1 calc R
C6 C -0.42265(17) -0.0573(4) -0.1641(2) 0.0285(9) Uani 1 1 d .
H6A H -0.4539 -0.0163 -0.1840 0.034 Uiso 1 1 calc R
C234 C -0.06450(16) -0.4885(4) -0.0642(2) 0.0279(9) Uani 1 1 d .
H23B H -0.0702 -0.5458 -0.0284 0.033 Uiso 1 1 calc R
C223 C -0.24335(18) -0.6321(4) -0.0179(2) 0.0311(10) Uani 1 1 d .
H22C H -0.2587 -0.5881 0.0193 0.037 Uiso 1 1 calc R
C222 C -0.2430(2) -0.8151(4) -0.0897(3) 0.0395(11) Uani 1 1 d .
H22D H -0.2578 -0.8934 -0.1008 0.047 Uiso 1 1 calc R
C125 C -0.26692(16) -0.2403(4) 0.20042(18) 0.0219(8) Uani 1 1 d .
H12C H -0.2316 -0.2357 0.1788 0.026 Uiso 1 1 calc R
C114 C -0.19960(17) 0.0390(4) 0.2145(2) 0.0261(9) Uani 1 1 d .
H11B H -0.2236 0.0199 0.2514 0.031 Uiso 1 1 calc R
C214 C -0.10941(18) -0.2816(5) 0.1421(2) 0.0393(11) Uani 1 1 d .
H21B H -0.0928 -0.2063 0.1558 0.047 Uiso 1 1 calc R
C213 C -0.15756(17) -0.5072(4) 0.1006(2) 0.0315(10) Uani 1 1 d .
H21C H -0.1724 -0.5841 0.0871 0.038 Uiso 1 1 calc R
F1 F 0.44356(14) 0.1630(3) -0.0611(2) 0.0916(13) Uani 1 1 d .
C123 C -0.35980(17) -0.1518(4) 0.2215(2) 0.0280(9) Uani 1 1 d .
H12D H -0.3871 -0.0900 0.2141 0.034 Uiso 1 1 calc R
C232 C -0.00333(18) -0.3980(4) -0.1487(2) 0.0407(12) Uani 1 1 d .
H23C H 0.0321 -0.3943 -0.1700 0.049 Uiso 1 1 calc R
C212 C -0.14063(19) -0.4877(5) 0.1699(2) 0.0429(12) Uani 1 1 d .
H21D H -0.1458 -0.5506 0.2027 0.051 Uiso 1 1 calc R
C233 C -0.04680(18) -0.3165(4) -0.1690(2) 0.0368(11) Uani 1 1 d .
H23D H -0.0406 -0.2584 -0.2042 0.044 Uiso 1 1 calc R
C111 C -0.1099(2) 0.1084(5) 0.1738(3) 0.0545(15) Uani 1 1 d .
H11C H -0.0730 0.1366 0.1831 0.065 Uiso 1 1 calc R
C12 C -0.3998(2) -0.5286(4) -0.0385(2) 0.0447(12) Uani 1 1 d .
H12E H -0.3976 -0.5718 -0.0823 0.067 Uiso 1 1 calc R
H12F H -0.4351 -0.4832 -0.0366 0.067 Uiso 1 1 calc R
H12G H -0.3982 -0.5879 -0.0009 0.067 Uiso 1 1 calc R
C231 C -0.01316(18) -0.4837(4) -0.0970(2) 0.0384(11) Uani 1 1 d .
H23E H 0.0156 -0.5394 -0.0841 0.046 Uiso 1 1 calc R
C121 C -0.37100(19) -0.2523(4) 0.2657(2) 0.0401(11) Uani 1 1 d .
H12H H -0.4058 -0.2561 0.2886 0.048 Uiso 1 1 calc R
C221 C -0.2654(2) -0.7481(4) -0.0359(3) 0.0401(11) Uani 1 1 d .
H22E H -0.2958 -0.7807 -0.0110 0.048 Uiso 1 1 calc R
C211 C -0.11640(19) -0.3762(5) 0.1901(2) 0.0458(13) Uani 1 1 d .
H21E H -0.1047 -0.3645 0.2363 0.055 Uiso 1 1 calc R
C113 C -0.14503(19) 0.0811(4) 0.2274(2) 0.0388(11) Uani 1 1 d .
H11D H -0.1321 0.0909 0.2733 0.047 Uiso 1 1 calc R
C112 C -0.1288(2) 0.0945(5) 0.1043(3) 0.0486(13) Uani 1 1 d .
H11E H -0.1045 0.1135 0.0678 0.058 Uiso 1 1 calc R
B1 B 0.4853(2) 0.2365(5) -0.0848(3) 0.0423(14) Uani 1 1 d .
C1S C 0.0566(3) -0.0785(7) 0.0867(4) 0.090(2) Uani 1 1 d .
H1SA H 0.0966 -0.0981 0.0801 0.109 Uiso 1 1 calc R
H1SB H 0.0511 0.0091 0.0755 0.109 Uiso 1 1 calc R
C134 C -0.34680(19) 0.3323(4) 0.1555(2) 0.0313(10) Uani 1 1 d .
H13D H -0.3312 0.4085 0.1692 0.038 Uiso 1 1 calc R
C135 C -0.40352(19) 0.3260(4) 0.1360(2) 0.0332(10) Uani 1 1 d .
H13E H -0.4256 0.3982 0.1348 0.040 Uiso 1 1 calc R
Cl1B Cl -0.45252(6) -0.45289(15) -0.20187(8) 0.0692(4) Uani 1 1 d .
C2S C -0.5000 -0.5424(6) -0.2500 0.0450(17) Uani 1 2 d S
H2SA H -0.5212 -0.5957 -0.2186 0.054 Uiso 0.50 1 calc PR
H2SB H -0.4788 -0.5957 -0.2814 0.054 Uiso 0.50 1 calc PR
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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_3
O1 Ru1 C9 74.63(11) .
O1 Ru1 C1 109.26(12) .
C9 Ru1 C1 37.92(12) .
O1 Ru1 N1 79.72(10) .
C9 Ru1 N1 97.73(12) .
C1 Ru1 N1 89.05(12) .
O1 Ru1 P1 96.36(7) .
C9 Ru1 P1 86.10(10) .
C1 Ru1 P1 97.14(9) .
N1 Ru1 P1 173.52(8) .
O1 Ru1 Cl2 167.06(7) .
C9 Ru1 Cl2 115.83(9) .
C1 Ru1 Cl2 79.23(10) .
N1 Ru1 Cl2 90.90(8) .
P1 Ru1 Cl2 92.12(3) .
O1 Ru1 Cl1 82.55(7) .
C9 Ru1 Cl1 154.34(10) .
C1 Ru1 Cl1 167.61(10) .
N1 Ru1 Cl1 89.47(8) .
P1 Ru1 Cl1 84.89(3) .
Cl2 Ru1 Cl1 88.50(3) .
C116 P2 C130 108.35(17) .
C116 P2 C120 108.06(17) .
C130 P2 C120 113.31(17) .
C116 P2 C2 109.10(16) .
C130 P2 C2 110.33(16) .
C120 P2 C2 107.59(16) .
C220 P1 C230 103.08(17) .
C220 P1 C210 106.14(17) .
C230 P1 C210 99.88(16) .
C220 P1 Ru1 109.13(12) .
C230 P1 Ru1 121.72(12) .
C210 P1 Ru1 115.27(12) .
C1 C9 C10 125.8(3) .
C1 C9 Ru1 71.5(2) .
C10 C9 Ru1 107.5(2) .
C11 O1 Ru1 117.5(2) .
C8 N1 C4 115.6(3) .
C8 N1 Ru1 116.4(2) .
C4 N1 Ru1 128.0(2) .
C9 C1 C2 124.3(3) .
C9 C1 Ru1 70.61(18) .
C2 C1 Ru1 119.9(2) .
C134 C133 C130 119.2(4) .
C224 C220 C223 118.0(4) .
C224 C220 P1 121.9(3) .
C223 C220 P1 119.4(3) .
N1 C4 C5 122.1(3) .
N1 C4 C3 121.1(3) .
C5 C4 C3 116.6(3) .
C131 C132 C130 119.9(4) .
C132 C130 C133 119.4(3) .
C132 C130 P2 121.4(3) .
C133 C130 P2 119.0(3) .
C2 C3 C4 130.1(3) .
C8 C7 C6 119.3(4) .
N1 C8 C7 124.6(4) .
C115 C116 C114 120.5(3) .
C115 C116 P2 120.1(3) .
C114 C116 P2 119.3(3) .
C222 C228 C224 119.9(4) .
C135 C131 C132 120.6(4) .
C228 C224 C220 121.2(4) .
C235 C230 C234 119.0(4) .
C235 C230 P1 122.8(3) .
C234 C230 P1 118.2(3) .
C123 C120 C125 120.2(3) .
C123 C120 P2 122.0(3) .
C125 C120 P2 117.7(3) .
C3 C2 C1 129.2(3) .
C3 C2 P2 118.4(3) .
C1 C2 P2 112.2(2) .
C210 C218 C214 120.8(4) .
C126 C127 C121 119.7(4) .
O1 C11 C10 118.1(3) .
O1 C11 C12 121.0(4) .
C10 C11 C12 120.9(4) .
C6 C5 C4 121.1(4) .
C11 C10 C9 107.5(3) .
C213 C210 C218 118.5(4) .
C213 C210 P1 125.3(3) .
C218 C210 P1 116.1(3) .
C127 C126 C125 120.5(4) .
C116 C115 C112 119.2(4) .
C230 C235 C233 120.7(4) .
C5 C6 C7 117.3(4) .
C231 C234 C230 119.9(4) .
C221 C223 C220 120.2(4) .
C221 C222 C228 119.7(4) .
C126 C125 C120 119.6(4) .
C113 C114 C116 119.5(4) .
C211 C214 C218 119.7(4) .
C210 C213 C212 120.2(4) .
C120 C123 C121 119.0(4) .
C231 C232 C233 119.5(4) .
C211 C212 C213 120.5(4) .
C235 C233 C232 119.9(4) .
C113 C111 C112 120.6(4) .
C234 C231 C232 121.0(4) .
C127 C121 C123 121.0(4) .
C222 C221 C223 120.9(4) .
C212 C211 C214 120.2(4) .
C111 C113 C114 120.4(4) .
C115 C112 C111 119.8(4) .
F3 B1 F1 115.7(5) .
F3 B1 F4 113.7(4) .
F1 B1 F4 112.0(4) .
F3 B1 F2 104.5(4) .
F1 B1 F2 102.2(5) .
F4 B1 F2 107.3(5) .
Cl1S C1S Cl2S 113.4(4) .
C135 C134 C133 120.9(4) .
C134 C135 C131 119.9(4) .
Cl1B C2S Cl1B 112.5(4) 2_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.108(2) .
Ru1 C9 2.145(3) .
Ru1 C1 2.156(3) .
Ru1 N1 2.202(3) .
Ru1 P1 2.3137(9) .
Ru1 Cl2 2.4017(9) .
Ru1 Cl1 2.4344(9) .
P2 C116 1.790(4) .
P2 C130 1.799(4) .
P2 C120 1.800(4) .
P2 C2 1.812(3) .
P1 C220 1.827(4) .
P1 C230 1.832(4) .
P1 C210 1.841(4) .
Cl2S C1S 1.757(7) .
C9 C1 1.398(5) .
C9 C10 1.501(5) .
O1 C11 1.231(5) .
Cl1S C1S 1.710(7) .
N1 C8 1.345(4) .
N1 C4 1.364(4) .
C1 C2 1.486(5) .
F4 B1 1.382(6) .
C133 C134 1.388(5) .
C133 C130 1.402(5) .
C220 C224 1.389(5) .
C220 C223 1.394(6) .
C4 C5 1.381(5) .
C4 C3 1.465(5) .
C132 C131 1.381(5) .
C132 C130 1.399(5) .
C3 C2 1.334(5) .
F3 B1 1.327(6) .
C7 C8 1.373(5) .
C7 C6 1.377(6) .
C116 C115 1.378(5) .
C116 C114 1.404(5) .
C228 C222 1.379(7) .
C228 C224 1.382(6) .
C131 C135 1.376(6) .
C230 C235 1.375(5) .
C230 C234 1.406(5) .
C120 C123 1.367(5) .
C120 C125 1.411(5) .
C218 C210 1.396(5) .
C218 C214 1.397(6) .
C127 C126 1.373(6) .
C127 C121 1.379(6) .
C11 C10 1.483(5) .
C11 C12 1.485(5) .
F2 B1 1.419(7) .
C5 C6 1.372(5) .
C210 C213 1.394(5) .
C126 C125 1.375(5) .
C115 C112 1.381(6) .
C235 C233 1.375(6) .
C234 C231 1.364(6) .
C223 C221 1.387(6) .
C222 C221 1.364(7) .
C114 C113 1.373(6) .
C214 C211 1.378(7) .
C213 C212 1.394(6) .
F1 B1 1.338(6) .
C123 C121 1.394(6) .
C232 C231 1.371(6) .
C232 C233 1.391(6) .
C212 C211 1.375(7) .
C111 C113 1.355(7) .
C111 C112 1.403(6) .
C134 C135 1.376(6) .
Cl1B C2S 1.724(4) .
C2S Cl1B 1.724(4) 2_454
