#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014954.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_7014954
loop_
_publ_author_name
'Curley, John J.'
'Cozzolino, Anthony F.'
'Cummins, Christopher C.'
_publ_section_title
;
 Nitrogen fixation to cyanide at a molybdenum center
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2429
_journal_paper_doi               10.1039/c0dt01326a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H60 Cl3 F3 Mo N4 O4 S'
_chemical_formula_weight         952.27
_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                 90.9940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6455(8)
_cell_length_b                   25.1555(17)
_cell_length_c                   15.6470(10)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.20
_cell_volume                     4583.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            121389
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12850
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+4.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                10830
_reflns_number_total             12850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01326A.TXT
_cod_data_source_block           09039
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014954
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
Mo1 Mo 0.733806(11) 0.079556(5) 0.298342(8) 0.01083(4) Uani 1 1 d . . .
N4 N 0.76513(12) 0.03286(6) 0.37485(8) 0.0142(3) Uani 1 1 d . . .
C4 C 0.79301(16) -0.00103(7) 0.44839(11) 0.0197(3) Uani 1 1 d . . .
H4A H 0.8754 -0.0107 0.4473 0.024 Uiso 1 1 calc R . .
H4B H 0.7794 0.0189 0.5018 0.024 Uiso 1 1 calc R . .
O1 O 0.72620(11) -0.04745(5) 0.44771(9) 0.0232(3) Uani 1 1 d . . .
C41 C 0.78326(18) -0.09328(8) 0.41504(13) 0.0265(4) Uani 1 1 d . . .
H41A H 0.8174 -0.0846 0.3600 0.040 Uiso 1 1 calc R . .
H41B H 0.7277 -0.1222 0.4073 0.040 Uiso 1 1 calc R . .
H41C H 0.8438 -0.1044 0.4555 0.040 Uiso 1 1 calc R . .
N1 N 0.60640(12) 0.12034(5) 0.34221(8) 0.0127(3) Uani 1 1 d . . .
C11 C 0.60954(14) 0.17573(6) 0.31635(10) 0.0142(3) Uani 1 1 d . . .
C12 C 0.55538(14) 0.19172(7) 0.24025(10) 0.0156(3) Uani 1 1 d . . .
H12 H 0.5176 0.1661 0.2051 0.019 Uiso 1 1 calc R . .
C13 C 0.55640(15) 0.24504(7) 0.21542(11) 0.0173(3) Uani 1 1 d . . .
C131 C 0.49792(17) 0.26223(7) 0.13300(11) 0.0226(4) Uani 1 1 d . . .
H13A H 0.5504 0.2572 0.0854 0.034 Uiso 1 1 calc R . .
H13B H 0.4768 0.2999 0.1369 0.034 Uiso 1 1 calc R . .
H13C H 0.4286 0.2408 0.1232 0.034 Uiso 1 1 calc R . .
C14 C 0.61270(16) 0.28207(7) 0.26741(12) 0.0208(4) Uani 1 1 d . . .
H14 H 0.6134 0.3184 0.2510 0.025 Uiso 1 1 calc R . .
C15 C 0.66827(16) 0.26656(7) 0.34346(11) 0.0198(3) Uani 1 1 d . . .
C151 C 0.73146(19) 0.30676(8) 0.39812(14) 0.0293(4) Uani 1 1 d . . .
H15A H 0.7584 0.2898 0.4511 0.044 Uiso 1 1 calc R . .
H15B H 0.6796 0.3361 0.4118 0.044 Uiso 1 1 calc R . .
H15C H 0.7974 0.3205 0.3669 0.044 Uiso 1 1 calc R . .
C16 C 0.66607(15) 0.21336(7) 0.36766(11) 0.0171(3) Uani 1 1 d . . .
H16 H 0.7032 0.2025 0.4193 0.020 Uiso 1 1 calc R . .
C17 C 0.51540(14) 0.10554(7) 0.40611(10) 0.0157(3) Uani 1 1 d . . .
C171 C 0.55334(17) 0.12223(8) 0.49621(11) 0.0235(4) Uani 1 1 d . . .
H17A H 0.6289 0.1069 0.5096 0.035 Uiso 1 1 calc R . .
H17B H 0.4975 0.1094 0.5375 0.035 Uiso 1 1 calc R . .
H17C H 0.5580 0.1611 0.4992 0.035 Uiso 1 1 calc R . .
C172 C 0.40265(15) 0.13307(8) 0.38063(12) 0.0220(4) Uani 1 1 d . . .
H17D H 0.4134 0.1717 0.3821 0.033 Uiso 1 1 calc R . .
H17E H 0.3427 0.1230 0.4207 0.033 Uiso 1 1 calc R . .
H17F H 0.3797 0.1221 0.3227 0.033 Uiso 1 1 calc R . .
C173 C 0.49582(16) 0.04550(7) 0.40431(11) 0.0200(3) Uani 1 1 d . . .
H17G H 0.4800 0.0341 0.3454 0.030 Uiso 1 1 calc R . .
H17H H 0.4302 0.0366 0.4400 0.030 Uiso 1 1 calc R . .
H17I H 0.5646 0.0273 0.4264 0.030 Uiso 1 1 calc R . .
N2 N 0.68519(12) 0.04065(5) 0.19681(8) 0.0130(3) Uani 1 1 d . . .
C21 C 0.60271(14) 0.06930(6) 0.14394(10) 0.0142(3) Uani 1 1 d . . .
C22 C 0.48503(15) 0.06537(7) 0.15892(10) 0.0153(3) Uani 1 1 d . . .
H22 H 0.4585 0.0428 0.2031 0.018 Uiso 1 1 calc R . .
C23 C 0.40629(15) 0.09426(7) 0.10962(11) 0.0170(3) Uani 1 1 d . . .
C231 C 0.27980(16) 0.09218(9) 0.12810(12) 0.0253(4) Uani 1 1 d . . .
H23A H 0.2464 0.0599 0.1028 0.038 Uiso 1 1 calc R . .
H23B H 0.2418 0.1235 0.1034 0.038 Uiso 1 1 calc R . .
H23C H 0.2690 0.0918 0.1901 0.038 Uiso 1 1 calc R . .
C24 C 0.44778(15) 0.12605(7) 0.04346(11) 0.0180(3) Uani 1 1 d . . .
H24 H 0.3948 0.1460 0.0096 0.022 Uiso 1 1 calc R . .
C25 C 0.56382(16) 0.12931(7) 0.02599(11) 0.0183(3) Uani 1 1 d . . .
C251 C 0.60550(18) 0.16241(8) -0.04762(12) 0.0266(4) Uani 1 1 d . . .
H25A H 0.5413 0.1829 -0.0719 0.040 Uiso 1 1 calc R . .
H25B H 0.6367 0.1390 -0.0916 0.040 Uiso 1 1 calc R . .
H25C H 0.6656 0.1868 -0.0272 0.040 Uiso 1 1 calc R . .
C26 C 0.64200(15) 0.10096(7) 0.07747(10) 0.0154(3) Uani 1 1 d . . .
H26 H 0.7220 0.1033 0.0671 0.019 Uiso 1 1 calc R . .
C27 C 0.70271(15) -0.01750(7) 0.17500(11) 0.0167(3) Uani 1 1 d . . .
C271 C 0.68373(19) -0.02576(8) 0.07881(12) 0.0272(4) Uani 1 1 d . . .
H27A H 0.6033 -0.0184 0.0637 0.041 Uiso 1 1 calc R . .
H27B H 0.7022 -0.0626 0.0639 0.041 Uiso 1 1 calc R . .
H27C H 0.7335 -0.0015 0.0473 0.041 Uiso 1 1 calc R . .
C272 C 0.82726(15) -0.03233(7) 0.19684(11) 0.0197(3) Uani 1 1 d . . .
H27D H 0.8790 -0.0119 0.1607 0.030 Uiso 1 1 calc R . .
H27E H 0.8387 -0.0704 0.1867 0.030 Uiso 1 1 calc R . .
H27F H 0.8438 -0.0242 0.2571 0.030 Uiso 1 1 calc R . .
C273 C 0.61837(17) -0.05178(7) 0.22478(13) 0.0249(4) Uani 1 1 d . . .
H27G H 0.6287 -0.0451 0.2861 0.037 Uiso 1 1 calc R . .
H27H H 0.6328 -0.0894 0.2128 0.037 Uiso 1 1 calc R . .
H27I H 0.5396 -0.0428 0.2072 0.037 Uiso 1 1 calc R . .
N3 N 0.86969(12) 0.12336(5) 0.28397(9) 0.0135(3) Uani 1 1 d . . .
C31 C 0.88535(14) 0.14055(7) 0.19631(10) 0.0152(3) Uani 1 1 d . . .
C32 C 0.84466(14) 0.19018(7) 0.16982(11) 0.0167(3) Uani 1 1 d . . .
H32 H 0.8064 0.2126 0.2091 0.020 Uiso 1 1 calc R . .
C33 C 0.86001(15) 0.20696(7) 0.08602(11) 0.0200(3) Uani 1 1 d . . .
C331 C 0.82185(19) 0.26203(8) 0.05883(13) 0.0279(4) Uani 1 1 d . . .
H33A H 0.8859 0.2870 0.0663 0.042 Uiso 1 1 calc R . .
H33B H 0.7575 0.2734 0.0940 0.042 Uiso 1 1 calc R . .
H33C H 0.7975 0.2614 -0.0014 0.042 Uiso 1 1 calc R . .
C34 C 0.91290(16) 0.17302(8) 0.02847(11) 0.0222(4) Uani 1 1 d . . .
H34 H 0.9228 0.1844 -0.0288 0.027 Uiso 1 1 calc R . .
C35 C 0.95169(15) 0.12269(8) 0.05305(11) 0.0200(3) Uani 1 1 d . . .
C351 C 1.00192(18) 0.08479(9) -0.01157(12) 0.0291(4) Uani 1 1 d . . .
H35A H 1.0779 0.0730 0.0085 0.044 Uiso 1 1 calc R . .
H35B H 1.0091 0.1030 -0.0666 0.044 Uiso 1 1 calc R . .
H35C H 0.9513 0.0539 -0.0184 0.044 Uiso 1 1 calc R . .
C36 C 0.93964(14) 0.10698(7) 0.13817(11) 0.0168(3) Uani 1 1 d . . .
H36 H 0.9683 0.0735 0.1566 0.020 Uiso 1 1 calc R . .
C37 C 0.96629(14) 0.13746(7) 0.34604(11) 0.0167(3) Uani 1 1 d . . .
C371 C 1.07491(17) 0.10763(10) 0.32268(14) 0.0317(5) Uani 1 1 d . . .
H37A H 1.0598 0.0693 0.3231 0.048 Uiso 1 1 calc R . .
H37B H 1.1361 0.1159 0.3644 0.048 Uiso 1 1 calc R . .
H37C H 1.0989 0.1184 0.2655 0.048 Uiso 1 1 calc R . .
C372 C 0.93165(17) 0.12269(8) 0.43648(11) 0.0241(4) Uani 1 1 d . . .
H37D H 0.8530 0.1348 0.4463 0.036 Uiso 1 1 calc R . .
H37E H 0.9841 0.1398 0.4778 0.036 Uiso 1 1 calc R . .
H37F H 0.9356 0.0840 0.4435 0.036 Uiso 1 1 calc R . .
C373 C 0.98687(19) 0.19772(8) 0.34261(13) 0.0277(4) Uani 1 1 d . . .
H37G H 1.0119 0.2077 0.2853 0.042 Uiso 1 1 calc R . .
H37H H 1.0464 0.2075 0.3847 0.042 Uiso 1 1 calc R . .
H37I H 0.9155 0.2164 0.3556 0.042 Uiso 1 1 calc R . .
F1 F 0.24557(14) -0.07692(6) 0.20173(9) 0.0519(4) Uani 1 1 d . . .
F2 F 0.26618(12) -0.00744(6) 0.28068(10) 0.0469(4) Uani 1 1 d . . .
F3 F 0.12000(11) -0.01433(5) 0.19525(8) 0.0322(3) Uani 1 1 d . . .
S1 S 0.10853(4) -0.073930(17) 0.33315(3) 0.01896(9) Uani 1 1 d . . .
C5 C 0.18936(17) -0.04178(8) 0.24854(13) 0.0264(4) Uani 1 1 d . . .
O2 O 0.03216(14) -0.10881(6) 0.28703(10) 0.0342(3) Uani 1 1 d . . .
O3 O 0.05416(13) -0.02990(6) 0.37534(9) 0.0297(3) Uani 1 1 d . . .
O4 O 0.19768(12) -0.10007(6) 0.38295(9) 0.0289(3) Uani 1 1 d . . .
C6 C 0.31592(17) -0.20208(8) 0.30972(12) 0.0248(4) Uani 1 1 d DU . .
H6 H 0.2679 -0.1746 0.3383 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.44727(5) -0.17276(2) 0.28053(3) 0.03212(11) Uani 1 1 d DU . .
Cl2 Cl 0.24039(5) -0.22598(2) 0.21910(3) 0.03463(12) Uani 1 1 d DU . .
Cl3 Cl 0.34283(5) -0.25435(2) 0.38281(3) 0.03466(12) Uani 1 1 d DU . .
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'
F F 0.0171 0.0103 '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'
Mo Mo -1.6832 0.6857 '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'
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
N4 Mo1 N1 105.70(6) . . ?
N4 Mo1 N2 106.37(6) . . ?
N1 Mo1 N2 110.01(6) . . ?
N4 Mo1 N3 107.80(6) . . ?
N1 Mo1 N3 111.73(6) . . ?
N2 Mo1 N3 114.66(6) . . ?
C4 N4 Mo1 172.24(12) . . ?
O1 C4 N4 111.31(14) . . ?
C4 O1 C41 114.37(15) . . ?
C11 N1 C17 116.16(13) . . ?
C11 N1 Mo1 112.71(10) . . ?
C17 N1 Mo1 130.65(10) . . ?
C12 C11 C16 119.71(15) . . ?
C12 C11 N1 120.06(14) . . ?
C16 C11 N1 120.24(14) . . ?
C13 C12 C11 120.52(15) . . ?
C14 C13 C12 119.07(16) . . ?
C14 C13 C131 120.51(16) . . ?
C12 C13 C131 120.42(16) . . ?
C13 C14 C15 121.05(16) . . ?
C16 C15 C14 119.28(16) . . ?
C16 C15 C151 120.12(16) . . ?
C14 C15 C151 120.59(16) . . ?
C15 C16 C11 120.37(16) . . ?
N1 C17 C173 109.67(13) . . ?
N1 C17 C171 110.28(14) . . ?
C173 C17 C171 109.22(14) . . ?
N1 C17 C172 108.87(13) . . ?
C173 C17 C172 108.38(15) . . ?
C171 C17 C172 110.41(15) . . ?
C21 N2 C27 116.22(12) . . ?
C21 N2 Mo1 113.41(10) . . ?
C27 N2 Mo1 129.18(10) . . ?
C26 C21 C22 120.08(15) . . ?
C26 C21 N2 119.18(15) . . ?
C22 C21 N2 120.75(14) . . ?
C23 C22 C21 120.54(15) . . ?
C22 C23 C24 118.36(16) . . ?
C22 C23 C231 120.80(16) . . ?
C24 C23 C231 120.83(16) . . ?
C25 C24 C23 121.98(16) . . ?
C24 C25 C26 118.87(16) . . ?
C24 C25 C251 120.74(16) . . ?
C26 C25 C251 120.38(16) . . ?
C21 C26 C25 120.12(16) . . ?
N2 C27 C273 109.81(14) . . ?
N2 C27 C272 108.39(13) . . ?
C273 C27 C272 111.29(15) . . ?
N2 C27 C271 109.53(14) . . ?
C273 C27 C271 109.93(16) . . ?
C272 C27 C271 107.85(15) . . ?
C31 N3 C37 115.57(13) . . ?
C31 N3 Mo1 113.18(10) . . ?
C37 N3 Mo1 130.92(11) . . ?
C32 C31 C36 120.09(15) . . ?
C32 C31 N3 119.93(15) . . ?
C36 C31 N3 119.97(15) . . ?
C33 C32 C31 120.16(16) . . ?
C32 C33 C34 119.26(17) . . ?
C32 C33 C331 120.03(17) . . ?
C34 C33 C331 120.70(16) . . ?
C33 C34 C35 121.51(16) . . ?
C34 C35 C36 118.77(16) . . ?
C34 C35 C351 120.91(17) . . ?
C36 C35 C351 120.28(17) . . ?
C35 C36 C31 120.14(16) . . ?
N3 C37 C371 109.98(14) . . ?
N3 C37 C372 109.42(14) . . ?
C371 C37 C372 109.72(16) . . ?
N3 C37 C373 108.86(14) . . ?
C371 C37 C373 110.34(16) . . ?
C372 C37 C373 108.49(15) . . ?
O2 S1 O3 115.26(10) . . ?
O2 S1 O4 115.22(9) . . ?
O3 S1 O4 114.82(9) . . ?
O2 S1 C5 103.23(10) . . ?
O3 S1 C5 103.17(9) . . ?
O4 S1 C5 102.58(9) . . ?
F1 C5 F2 107.75(18) . . ?
F1 C5 F3 107.28(16) . . ?
F2 C5 F3 107.04(17) . . ?
F1 C5 S1 111.74(15) . . ?
F2 C5 S1 111.32(14) . . ?
F3 C5 S1 111.47(14) . . ?
Cl2 C6 Cl1 110.93(10) . . ?
Cl2 C6 Cl3 110.34(11) . . ?
Cl1 C6 Cl3 109.49(11) . . ?
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
Mo1 N4 1.7119(14) . ?
Mo1 N1 1.9391(14) . ?
Mo1 N2 1.9420(13) . ?
Mo1 N3 1.9446(14) . ?
N4 C4 1.464(2) . ?
C4 O1 1.403(2) . ?
O1 C41 1.430(2) . ?
N1 C11 1.452(2) . ?
N1 C17 1.516(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.393(2) . ?
C13 C131 1.511(2) . ?
C14 C15 1.400(2) . ?
C15 C16 1.391(2) . ?
C15 C151 1.508(2) . ?
C17 C173 1.528(2) . ?
C17 C171 1.529(2) . ?
C17 C172 1.531(2) . ?
N2 C21 1.449(2) . ?
N2 C27 1.517(2) . ?
C21 C26 1.393(2) . ?
C21 C22 1.398(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.401(2) . ?
C23 C231 1.507(2) . ?
C24 C25 1.386(3) . ?
C25 C26 1.400(2) . ?
C25 C251 1.508(2) . ?
C27 C273 1.530(3) . ?
C27 C272 1.530(2) . ?
C27 C271 1.532(2) . ?
N3 C31 1.453(2) . ?
N3 C37 1.515(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.392(3) . ?
C33 C331 1.514(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.399(2) . ?
C35 C351 1.515(3) . ?
C37 C371 1.521(3) . ?
C37 C372 1.524(2) . ?
C37 C373 1.536(3) . ?
F1 C5 1.328(2) . ?
F2 C5 1.336(2) . ?
F3 C5 1.342(2) . ?
S1 O2 1.4352(15) . ?
S1 O3 1.4417(14) . ?
S1 O4 1.4454(14) . ?
S1 C5 1.826(2) . ?
C6 Cl2 1.761(2) . ?
C6 Cl1 1.765(2) . ?
C6 Cl3 1.7670(19) . ?
