#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:43:48 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/43/4304397.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_4304397
loop_
_publ_author_name
'Dabb, Serin L.'
'Messerle, Barbara A.'
'Smith, Matthew K.'
'Willis, Anthony C.'
_publ_section_title
;
 Ru and Os Complexes Containing a P,N-Donor Heterotopic Ligand:
 The Effect of Solvent on Stereochemistry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3034
_journal_page_last               3044
_journal_paper_doi               10.1021/ic7019044
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H80 Cl14 F6 N8 O6 P4 Ru2 S2'
_chemical_formula_weight         2201.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 126.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.779(7)
_cell_length_b                   12.670(3)
_cell_length_c                   26.597(5)
_cell_measurement_reflns_used    175739
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     9111(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' φ and ω scans with CCD '
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            97540
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0414
_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)+(0.0605P)²+22.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                7969
_reflns_number_total             10432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7019044-file003.cif
_cod_data_source_block           c:new12
_cod_original_cell_volume        9111(3)
_cod_database_code               4304397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.061494(7) 0.001944(16) 0.262668(9) 0.02576(7) Uani 1 1 d . . .
Cl1 Cl 0.02828(2) 0.00293(5) 0.32432(3) 0.03004(14) Uani 1 1 d . . .
S1 S 0.10960(3) 0.58645(6) 0.13359(4) 0.04410(19) Uani 1 1 d . . .
P1 P 0.14143(2) -0.00620(5) 0.35124(3) 0.02814(15) Uani 1 1 d . . .
F1 F 0.10829(10) 0.4208(2) 0.19127(13) 0.0776(7) Uani 1 1 d . . .
O1 O 0.05673(10) 0.5814(2) 0.09531(14) 0.0721(8) Uani 1 1 d . . .
C1 C 0.12859(13) 0.4531(3) 0.16410(17) 0.0476(8) Uani 1 1 d . . .
Cl2 Cl 0.42853(5) 0.10396(13) 0.57588(6) 0.0968(4) Uani 1 1 d . . .
P2 P 0.08102(3) 0.00875(5) 0.19375(3) 0.02862(15) Uani 1 1 d . . .
F2 F 0.17754(8) 0.44698(18) 0.20686(11) 0.0646(6) Uani 1 1 d . . .
O2 O 0.13207(11) 0.6490(2) 0.18930(13) 0.0681(7) Uani 1 1 d . . .
C2 C 0.44740(18) 0.0092(4) 0.5458(2) 0.0704(12) Uani 1 1 d . . .
H2A H 0.4327 0.0267 0.5015 0.084 Uiso 1 1 calc R . .
H2B H 0.4838 0.0119 0.5700 0.084 Uiso 1 1 calc R . .
Cl3 Cl 0.42971(7) -0.11863(14) 0.54938(10) 0.1251(6) Uani 1 1 d . . .
F3 F 0.11635(10) 0.38443(17) 0.11946(12) 0.0720(6) Uani 1 1 d . . .
O3 O 0.12975(11) 0.5993(2) 0.09937(14) 0.0664(7) Uani 1 1 d . . .
C3 C 0.27564(19) -0.0308(4) 0.5852(2) 0.0800(13) Uani 1 1 d . . .
H3A H 0.2420 -0.0020 0.5650 0.096 Uiso 1 1 calc R . .
H3B H 0.2726 -0.1080 0.5780 0.096 Uiso 1 1 calc R . .
Cl4 Cl 0.30077(6) 0.02557(12) 0.54988(6) 0.0924(4) Uani 1 1 d . . .
C4 C 0.17789(19) 0.7507(4) 0.0676(2) 0.0778(13) Uani 1 1 d . . .
H4A H 0.1431 0.7412 0.0305 0.093 Uiso 1 1 calc R . .
H4B H 0.1879 0.6872 0.0944 0.093 Uiso 1 1 calc R . .
Cl5 Cl 0.31080(6) -0.00686(13) 0.66431(6) 0.0995(5) Uani 1 1 d . . .
Cl6 Cl 0.18209(4) 0.86103(10) 0.10959(5) 0.0762(3) Uani 1 1 d . . .
Cl7 Cl 0.21532(4) 0.76235(9) 0.04282(5) 0.0642(3) Uani 1 1 d . . .
N111 N 0.05927(8) 0.16835(18) 0.26349(10) 0.0294(5) Uani 1 1 d . . .
C111 C 0.02970(10) 0.2323(2) 0.21441(13) 0.0336(6) Uani 1 1 d . . .
H111 H 0.0040 0.2088 0.1732 0.040 Uiso 1 1 calc R . .
N112 N 0.08988(9) 0.23398(18) 0.31280(11) 0.0324(5) Uani 1 1 d . . .
C112 C 0.04165(11) 0.3380(2) 0.23173(15) 0.0395(6) Uani 1 1 d . . .
H112 H 0.0266 0.3982 0.2055 0.047 Uiso 1 1 calc R . .
C113 C 0.07956(11) 0.3363(2) 0.29455(15) 0.0389(6) Uani 1 1 d . . .
H113 H 0.0958 0.3962 0.3207 0.047 Uiso 1 1 calc R . .
C114 C 0.12476(11) 0.1969(2) 0.37690(13) 0.0365(6) Uani 1 1 d . . .
H11A H 0.1065 0.1577 0.3893 0.044 Uiso 1 1 calc R . .
H11B H 0.1406 0.2587 0.4051 0.044 Uiso 1 1 calc R . .
C115 C 0.16510(10) 0.1254(2) 0.38602(13) 0.0335(6) Uani 1 1 d . . .
H11C H 0.1919 0.1177 0.4315 0.040 Uiso 1 1 calc R . .
H11D H 0.1793 0.1591 0.3665 0.040 Uiso 1 1 calc R . .
C121 C 0.18956(10) -0.0634(2) 0.34829(13) 0.0327(6) Uani 1 1 d . . .
C122 C 0.23543(10) -0.0159(2) 0.37627(13) 0.0345(6) Uani 1 1 d . . .
H122 H 0.2427 0.0491 0.3980 0.041 Uiso 1 1 calc R . .
C123 C 0.27080(11) -0.0633(3) 0.37255(14) 0.0402(7) Uani 1 1 d . . .
H123 H 0.3019 -0.0301 0.3915 0.048 Uiso 1 1 calc R . .
C124 C 0.26102(11) -0.1582(2) 0.34163(14) 0.0409(7) Uani 1 1 d . . .
H124 H 0.2852 -0.1897 0.3389 0.049 Uiso 1 1 calc R . .
C125 C 0.21597(11) -0.2073(2) 0.31473(14) 0.0389(6) Uani 1 1 d . . .
H125 H 0.2094 -0.2734 0.2942 0.047 Uiso 1 1 calc R . .
C126 C 0.18029(11) -0.1601(2) 0.31770(13) 0.0360(6) Uani 1 1 d . . .
H126 H 0.1493 -0.1939 0.2987 0.043 Uiso 1 1 calc R . .
C131 C 0.15234(10) -0.0799(2) 0.41897(13) 0.0342(6) Uani 1 1 d . . .
C132 C 0.13558(11) -0.0404(3) 0.45190(14) 0.0407(7) Uani 1 1 d . . .
H132 H 0.1195 0.0263 0.4406 0.049 Uiso 1 1 calc R . .
C133 C 0.14182(13) -0.0965(3) 0.50086(16) 0.0494(8) Uani 1 1 d . . .
H133 H 0.1304 -0.0677 0.5230 0.059 Uiso 1 1 calc R . .
C134 C 0.16448(13) -0.1939(3) 0.51769(16) 0.0540(9) Uani 1 1 d . . .
H134 H 0.1679 -0.2332 0.5505 0.065 Uiso 1 1 calc R . .
C135 C 0.18207(14) -0.2333(3) 0.48659(17) 0.0557(9) Uani 1 1 d . . .
H135 H 0.1983 -0.2998 0.4984 0.067 Uiso 1 1 calc R . .
C136 C 0.17633(13) -0.1768(3) 0.43780(16) 0.0477(8) Uani 1 1 d . . .
H136 H 0.1890 -0.2050 0.4170 0.057 Uiso 1 1 calc R . .
N211 N 0.05756(8) -0.16447(18) 0.26094(10) 0.0304(5) Uani 1 1 d . . .
C211 C 0.06444(11) -0.2275(2) 0.30577(15) 0.0375(6) Uani 1 1 d . . .
H211 H 0.0684 -0.2034 0.3424 0.045 Uiso 1 1 calc R . .
N212 N 0.05337(9) -0.23047(18) 0.21741(12) 0.0361(5) Uani 1 1 d . . .
C212 C 0.06504(13) -0.3334(2) 0.29192(17) 0.0471(8) Uani 1 1 d . . .
H212 H 0.0697 -0.3933 0.3165 0.057 Uiso 1 1 calc R . .
C213 C 0.05736(13) -0.3322(2) 0.23496(17) 0.0462(7) Uani 1 1 d . . .
H213 H 0.0552 -0.3922 0.2121 0.055 Uiso 1 1 calc R . .
C214 C 0.04004(11) -0.1938(2) 0.15706(14) 0.0392(6) Uani 1 1 d . . .
H21A H 0.0085 -0.1544 0.1350 0.047 Uiso 1 1 calc R . .
H21B H 0.0347 -0.2557 0.1310 0.047 Uiso 1 1 calc R . .
C215 C 0.07955(11) -0.1228(2) 0.16377(14) 0.0357(6) Uani 1 1 d . . .
H21C H 0.0730 -0.1154 0.1223 0.043 Uiso 1 1 calc R . .
H21D H 0.1123 -0.1565 0.1927 0.043 Uiso 1 1 calc R . .
C221 C 0.03777(10) 0.0820(2) 0.11924(13) 0.0336(6) Uani 1 1 d . . .
C222 C 0.04978(13) 0.1798(3) 0.10820(16) 0.0516(8) Uani 1 1 d . . .
H222 H 0.0811 0.2101 0.1393 0.062 Uiso 1 1 calc R . .
C223 C 0.01660(15) 0.2344(3) 0.05228(17) 0.0597(10) Uani 1 1 d . . .
H223 H 0.0254 0.3016 0.0459 0.072 Uiso 1 1 calc R . .
C224 C -0.02856(13) 0.1917(3) 0.00651(15) 0.0513(8) Uani 1 1 d . . .
H224 H -0.0512 0.2293 -0.0313 0.062 Uiso 1 1 calc R . .
C225 C -0.04070(13) 0.0943(3) 0.01580(15) 0.0513(8) Uani 1 1 d . . .
H225 H -0.0716 0.0635 -0.0163 0.062 Uiso 1 1 calc R . .
C226 C -0.00833(12) 0.0398(3) 0.07162(14) 0.0438(7) Uani 1 1 d . . .
H226 H -0.0177 -0.0271 0.0775 0.053 Uiso 1 1 calc R . .
C231 C 0.14012(10) 0.0661(2) 0.21946(13) 0.0337(6) Uani 1 1 d . . .
C232 C 0.17064(12) 0.0173(3) 0.20783(15) 0.0402(7) Uani 1 1 d . . .
H232 H 0.1611 -0.0482 0.1862 0.048 Uiso 1 1 calc R . .
C233 C 0.21516(12) 0.0639(3) 0.22771(16) 0.0485(8) Uani 1 1 d . . .
H233 H 0.2359 0.0296 0.2197 0.058 Uiso 1 1 calc R . .
C234 C 0.22962(12) 0.1598(3) 0.25901(15) 0.0468(8) Uani 1 1 d . . .
H234 H 0.2603 0.1907 0.2730 0.056 Uiso 1 1 calc R . .
C235 C 0.19886(11) 0.2104(3) 0.26978(14) 0.0414(7) Uani 1 1 d . . .
H235 H 0.2082 0.2765 0.2908 0.050 Uiso 1 1 calc R . .
C236 C 0.15429(10) 0.1640(2) 0.24975(13) 0.0349(6) Uani 1 1 d . . .
H236 H 0.1332 0.1993 0.2567 0.042 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.090
-1 0 0 0.060
0 1 0 0.080
0 -1 0 0.060
0 0 1 0.120
0 0 -1 0.090
5 0 -4 0.110
-3 0 4 0.139
-20 13 -1 0.063
10 -9 0 0.052
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
N111 Ru1 N211 174.72(8) . . ?
N111 Ru1 P1 93.54(6) . . ?
N211 Ru1 P1 89.85(6) . . ?
N111 Ru1 P2 89.99(6) . . ?
N211 Ru1 P2 93.71(6) . . ?
P1 Ru1 P2 95.59(3) . . ?
N111 Ru1 Cl1 88.48(6) . 2 ?
N211 Ru1 Cl1 87.64(6) . 2 ?
P1 Ru1 Cl1 172.36(2) . 2 ?
P2 Ru1 Cl1 91.77(3) . 2 ?
N111 Ru1 Cl1 87.43(6) . . ?
N211 Ru1 Cl1 88.39(6) . . ?
P1 Ru1 Cl1 92.40(3) . . ?
P2 Ru1 Cl1 171.73(2) . . ?
Cl1 Ru1 Cl1 80.32(3) 2 . ?
Ru1 Cl1 Ru1 99.68(3) 2 . ?
O2 S1 O3 115.76(19) . . ?
O2 S1 O1 114.97(18) . . ?
O3 S1 O1 114.68(19) . . ?
O2 S1 C1 103.07(17) . . ?
O3 S1 C1 102.36(15) . . ?
O1 S1 C1 103.39(17) . . ?
C121 P1 C115 104.59(13) . . ?
C121 P1 C131 100.24(13) . . ?
C115 P1 C131 101.20(13) . . ?
C121 P1 Ru1 120.42(9) . . ?
C115 P1 Ru1 111.46(9) . . ?
C131 P1 Ru1 116.53(9) . . ?
F1 C1 F3 107.5(3) . . ?
F1 C1 F2 107.4(3) . . ?
F3 C1 F2 106.7(3) . . ?
F1 C1 S1 111.8(2) . . ?
F3 C1 S1 112.0(3) . . ?
F2 C1 S1 111.1(2) . . ?
C231 P2 C215 105.20(13) . . ?
C231 P2 C221 100.63(13) . . ?
C215 P2 C221 101.02(13) . . ?
C231 P2 Ru1 119.28(10) . . ?
C215 P2 Ru1 111.57(9) . . ?
C221 P2 Ru1 116.91(9) . . ?
Cl3 C2 Cl2 112.2(3) . . ?
Cl5 C3 Cl4 112.6(3) . . ?
Cl6 C4 Cl7 112.0(2) . . ?
C111 N111 N112 105.1(2) . . ?
C111 N111 Ru1 127.20(19) . . ?
N112 N111 Ru1 127.51(17) . . ?
N111 C111 C112 111.1(3) . . ?
C113 N112 N111 110.8(2) . . ?
C113 N112 C114 125.7(2) . . ?
N111 N112 C114 123.1(2) . . ?
C113 C112 C111 105.2(3) . . ?
N112 C113 C112 107.7(3) . . ?
N112 C114 C115 113.4(2) . . ?
C114 C115 P1 112.3(2) . . ?
C126 C121 C122 118.6(3) . . ?
C126 C121 P1 118.6(2) . . ?
C122 C121 P1 122.7(2) . . ?
C123 C122 C121 120.2(3) . . ?
C124 C123 C122 120.6(3) . . ?
C123 C124 C125 119.8(3) . . ?
C126 C125 C124 120.0(3) . . ?
C125 C126 C121 120.7(3) . . ?
C136 C131 C132 117.5(3) . . ?
C136 C131 P1 121.8(2) . . ?
C132 C131 P1 120.7(2) . . ?
C133 C132 C131 121.2(3) . . ?
C134 C133 C132 120.5(3) . . ?
C135 C134 C133 119.2(3) . . ?
C134 C135 C136 120.5(3) . . ?
C131 C136 C135 121.1(3) . . ?
C211 N211 N212 105.4(2) . . ?
C211 N211 Ru1 127.10(19) . . ?
N212 N211 Ru1 127.11(17) . . ?
N211 C211 C212 111.2(3) . . ?
C213 N212 N211 110.7(2) . . ?
C213 N212 C214 125.8(3) . . ?
N211 N212 C214 123.0(2) . . ?
C211 C212 C213 104.9(3) . . ?
N212 C213 C212 107.8(3) . . ?
N212 C214 C215 112.8(2) . . ?
C214 C215 P2 112.3(2) . . ?
C222 C221 C226 117.3(3) . . ?
C222 C221 P2 121.9(2) . . ?
C226 C221 P2 120.8(2) . . ?
C223 C222 C221 121.2(3) . . ?
C224 C223 C222 120.5(3) . . ?
C225 C224 C223 119.3(3) . . ?
C224 C225 C226 120.8(3) . . ?
C221 C226 C225 120.9(3) . . ?
C232 C231 C236 118.7(3) . . ?
C232 C231 P2 122.1(2) . . ?
C236 C231 P2 119.2(2) . . ?
C231 C232 C233 120.3(3) . . ?
C234 C233 C232 120.8(3) . . ?
C233 C234 C235 119.3(3) . . ?
C236 C235 C234 119.9(3) . . ?
C235 C236 C231 120.9(3) . . ?
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 N111 2.110(2) . ?
Ru1 N211 2.111(2) . ?
Ru1 P1 2.2859(14) . ?
Ru1 P2 2.2915(8) . ?
Ru1 Cl1 2.4774(14) 2 ?
Ru1 Cl1 2.4804(8) . ?
Cl1 Ru1 2.4774(14) 2 ?
S1 O2 1.432(3) . ?
S1 O3 1.436(3) . ?
S1 O1 1.432(3) . ?
S1 C1 1.817(4) . ?
P1 C121 1.824(3) . ?
P1 C115 1.841(3) . ?
P1 C131 1.860(3) . ?
F1 C1 1.324(4) . ?
C1 F3 1.322(4) . ?
C1 F2 1.334(4) . ?
Cl2 C2 1.761(5) . ?
P2 C231 1.829(3) . ?
P2 C215 1.835(3) . ?
P2 C221 1.858(3) . ?
C2 Cl3 1.749(5) . ?
C3 Cl5 1.713(5) . ?
C3 Cl4 1.751(5) . ?
C4 Cl6 1.741(4) . ?
C4 Cl7 1.748(4) . ?
N111 C111 1.340(4) . ?
N111 N112 1.362(3) . ?
C111 C112 1.395(4) . ?
N112 C113 1.355(4) . ?
N112 C114 1.452(4) . ?
C112 C113 1.366(5) . ?
C114 C115 1.530(4) . ?
C121 C126 1.398(4) . ?
C121 C122 1.391(4) . ?
C122 C123 1.393(4) . ?
C123 C124 1.380(4) . ?
C124 C125 1.382(4) . ?
C125 C126 1.390(4) . ?
C131 C136 1.388(4) . ?
C131 C132 1.390(4) . ?
C132 C133 1.384(4) . ?
C133 C134 1.377(5) . ?
C134 C135 1.370(5) . ?
C135 C136 1.390(5) . ?
N211 C211 1.335(4) . ?
N211 N212 1.365(3) . ?
C211 C212 1.395(4) . ?
N212 C213 1.350(4) . ?
N212 C214 1.459(4) . ?
C212 C213 1.375(5) . ?
C214 C215 1.529(4) . ?
C221 C222 1.389(4) . ?
C221 C226 1.397(4) . ?
C222 C223 1.396(5) . ?
C223 C224 1.369(5) . ?
C224 C225 1.369(5) . ?
C225 C226 1.389(5) . ?
C231 C232 1.387(4) . ?
C231 C236 1.398(4) . ?
C232 C233 1.391(4) . ?
C233 C234 1.386(5) . ?
C234 C235 1.389(5) . ?
C235 C236 1.391(4) . ?
