Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_b

_database_code_CSD	176564


_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Cummins, C.'
'Brask, J. K.'
'Diaconescu, Paula L.'
'Dura-Vila, V.'


_publ_contact_author_name     	'Prof C Cummins'  
_publ_contact_author_address 
;
Department of Chemistry
Massachusetts Institute of
Technology
77 Massachusetts Avenue
Cambridge
MA
02139-4307
USA
;

_publ_contact_author_email       'CCUMMINS@MIT.EDU'

_publ_section_title		
;
Vanadium nitride functionalization and denitrogenation by carbon
disulfide and dioxide
; 

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C36 H54 N3 S V' 
_chemical_formula_weight          611.82 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'V'  'V'   0.3005   0.5294 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 

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' 

_cell_length_a                    30.398(5) 
_cell_length_b                    10.645(2) 
_cell_length_c                    22.194(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.515(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      7168.1(21) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.134 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2640 
_exptl_absorpt_coefficient_mu     0.361 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.2238 
_exptl_absorpt_correction_T_max   0.2855 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10185 
_diffrn_reflns_av_R_equivalents   0.0436 
_diffrn_reflns_av_sigmaI/netI     0.0325 
_diffrn_reflns_limit_h_min        -33 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.03 
_diffrn_reflns_theta_max          20.00 
_reflns_number_total              3352 
_reflns_number_observed           3301 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+59.2543P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3351 
_refine_ls_number_parameters      398 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0888 
_refine_ls_R_factor_obs           0.0873 
_refine_ls_wR_factor_all          0.1606 
_refine_ls_wR_factor_obs          0.1608 
_refine_ls_goodness_of_fit_all    1.435 
_refine_ls_goodness_of_fit_obs    1.441 
_refine_ls_restrained_S_all       1.440 
_refine_ls_restrained_S_obs       1.441 
_refine_ls_shift/esd_max          -0.805 
_refine_ls_shift/esd_mean         0.009 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
V V 0.10866(4) 0.28478(11) 0.06763(5) 0.0267(4) Uani 1 d . . 
S S 0.09231(7) 0.3685(2) -0.01404(8) 0.0427(6) Uani 1 d . . 
N3 N 0.1345(2) 0.1287(5) 0.0532(2) 0.0284(15) Uani 1 d . . 
N2 N 0.0568(2) 0.2626(5) 0.1083(2) 0.0251(14) Uani 1 d . . 
C22 C 0.0382(3) 0.0391(7) 0.1184(4) 0.032(2) Uani 1 d . . 
N1 N 0.1483(2) 0.3906(5) 0.1123(2) 0.0295(15) Uani 1 d . . 
C14 C 0.1363(3) 0.4002(7) 0.3010(3) 0.039(2) Uani 1 d . . 
H14A H 0.1334(3) 0.4014(7) 0.3433(3) 0.047 Uiso 1 calc R . 
C32 C 0.1577(3) 0.0056(7) 0.1438(3) 0.029(2) Uani 1 d . . 
C26 C 0.0684(2) 0.1501(7) 0.2047(3) 0.031(2) Uani 1 d . . 
H22A H 0.0799(2) 0.2253(7) 0.2226(3) 0.037 Uiso 1 calc R . 
C11 C 0.1435(2) 0.3927(7) 0.1772(3) 0.032(2) Uani 1 d . . 
C151 C 0.1897(3) 0.2205(8) 0.3173(3) 0.055(2) Uani 1 d . . 
H15A H 0.2066(3) 0.1645(8) 0.2923(3) 0.082 Uiso 1 calc R . 
H15B H 0.1698(3) 0.1706(8) 0.3409(3) 0.082 Uiso 1 calc R . 
H15C H 0.2100(3) 0.2678(8) 0.3448(3) 0.082 Uiso 1 calc R . 
C13 C 0.1133(2) 0.4885(7) 0.2658(3) 0.036(2) Uani 1 d . . 
C16 C 0.1661(3) 0.3101(8) 0.2148(4) 0.034(2) Uani 1 d . . 
C33 C 0.1898(3) -0.0386(7) 0.1857(3) 0.036(2) Uani 1 d . . 
C21 C 0.0545(2) 0.1486(7) 0.1438(3) 0.026(2) Uani 1 d . . 
C17 C 0.1808(3) 0.4877(7) 0.0920(3) 0.041(2) Uani 1 d . . 
C36 C 0.2113(3) 0.1241(7) 0.0959(4) 0.031(2) Uani 1 d . . 
C27 C 0.0143(2) 0.3358(7) 0.1035(3) 0.033(2) Uani 1 d . . 
C31 C 0.1680(2) 0.0873(6) 0.0977(3) 0.027(2) Uani 1 d . . 
C12 C 0.1173(3) 0.4824(7) 0.2038(4) 0.035(2) Uani 1 d . . 
C25 C 0.0654(2) 0.0421(8) 0.2396(3) 0.037(2) Uani 1 d . . 
C35 C 0.2443(2) 0.0853(7) 0.1377(3) 0.034(2) Uani 1 d . . 
C37 C 0.1310(2) 0.0448(7) -0.0030(3) 0.037(2) Uani 1 d . . 
C34 C 0.2324(3) 0.0031(8) 0.1826(3) 0.038(2) Uani 1 d . . 
C24 C 0.0493(3) -0.0660(8) 0.2124(4) 0.037(2) Uani 1 d . . 
C15 C 0.1632(2) 0.3103(7) 0.2774(3) 0.036(2) Uani 1 d . . 
C251 C 0.0800(3) 0.0436(8) 0.3059(3) 0.053(2) Uani 1 d . . 
H25A H 0.0904(3) 0.1279(8) 0.3174(3) 0.079 Uiso 1 calc R . 
H25B H 0.1038(3) -0.0171(8) 0.3137(3) 0.079 Uiso 1 calc R . 
H25C H 0.0550(3) 0.0212(8) 0.3297(3) 0.079 Uiso 1 calc R . 
C351 C 0.2911(3) 0.1323(8) 0.1351(3) 0.051(2) Uani 1 d . . 
H35A H 0.3095(3) 0.0949(8) 0.1682(3) 0.077 Uiso 1 calc R . 
H35B H 0.2916(3) 0.2240(8) 0.1391(3) 0.077 Uiso 1 calc R . 
H35C H 0.3026(3) 0.1085(8) 0.0964(3) 0.077 Uiso 1 calc R . 
C110 C 0.1970(3) 0.4510(8) 0.0297(3) 0.053(2) Uani 1 d . . 
H11A H 0.2114(3) 0.3687(8) 0.0326(3) 0.079 Uiso 1 calc R . 
H11B H 0.2180(3) 0.5141(8) 0.0170(3) 0.079 Uiso 1 calc R . 
H11C H 0.1718(3) 0.4470(8) 0.0001(3) 0.079 Uiso 1 calc R . 
C131 C 0.0861(3) 0.5905(8) 0.2920(4) 0.052(2) Uani 1 d . . 
H13A H 0.0728(3) 0.6424(8) 0.2593(4) 0.077 Uiso 1 calc R . 
H13B H 0.1051(3) 0.6431(8) 0.3190(4) 0.077 Uiso 1 calc R . 
H13C H 0.0629(3) 0.5528(8) 0.3147(4) 0.077 Uiso 1 calc R . 
C210 C 0.0222(3) 0.4730(7) 0.0881(4) 0.044(2) Uani 1 d . . 
H21A H 0.0423(3) 0.5106(7) 0.1193(4) 0.065 Uiso 1 calc R . 
H21B H -0.0059(3) 0.5184(7) 0.0862(4) 0.065 Uiso 1 calc R . 
H21C H 0.0353(3) 0.4783(7) 0.0489(4) 0.065 Uiso 1 calc R . 
C19 C 0.2212(3) 0.4926(10) 0.1365(4) 0.075(3) Uani 1 d . . 
H19A H 0.2350(3) 0.4094(10) 0.1392(4) 0.113 Uiso 1 calc R . 
H19B H 0.2121(3) 0.5176(10) 0.1764(4) 0.113 Uiso 1 calc R . 
H19C H 0.2424(3) 0.5538(10) 0.1225(4) 0.113 Uiso 1 calc R . 
C331 C 0.1783(3) -0.1302(8) 0.2343(3) 0.051(2) Uani 1 d . . 
H33A H 0.1467(3) -0.1496(8) 0.2299(3) 0.077 Uiso 1 calc R . 
H33B H 0.1853(3) -0.0927(8) 0.2741(3) 0.077 Uiso 1 calc R . 
H33C H 0.1953(3) -0.2076(8) 0.2305(3) 0.077 Uiso 1 calc R . 
C29 C -0.0170(3) 0.2794(8) 0.0545(4) 0.065(3) Uani 1 d . . 
H29A H -0.0224(3) 0.1910(8) 0.0638(4) 0.097 Uiso 1 calc R . 
H29B H -0.0037(3) 0.2855(8) 0.0154(4) 0.097 Uiso 1 calc R . 
H29C H -0.0449(3) 0.3255(8) 0.0527(4) 0.097 Uiso 1 calc R . 
C23 C 0.0349(2) -0.0705(7) 0.1518(3) 0.037(2) Uani 1 d . . 
C310 C 0.0845(3) 0.0481(9) -0.0317(3) 0.056(3) Uani 1 d . . 
H31A H 0.0763(3) 0.1350(9) -0.0417(3) 0.084 Uiso 1 calc R . 
H31B H 0.0640(3) 0.0141(9) -0.0033(3) 0.084 Uiso 1 calc R . 
H31C H 0.0829(3) -0.0028(9) -0.0686(3) 0.084 Uiso 1 calc R . 
C231 C 0.0181(3) -0.1913(7) 0.1240(4) 0.056(2) Uani 1 d . . 
H23A H 0.0183(3) -0.2569(7) 0.1550(4) 0.084 Uiso 1 calc R . 
H23B H 0.0370(3) -0.2166(7) 0.0920(4) 0.084 Uiso 1 calc R . 
H23C H -0.0121(3) -0.1791(7) 0.1069(4) 0.084 Uiso 1 calc R . 
C39 C 0.1629(3) 0.0956(9) -0.0489(4) 0.064(3) Uani 1 d . . 
H39A H 0.1553(3) 0.1829(9) -0.0590(4) 0.096 Uiso 1 calc R . 
H39B H 0.1604(3) 0.0444(9) -0.0856(4) 0.096 Uiso 1 calc R . 
H39C H 0.1932(3) 0.0917(9) -0.0312(4) 0.096 Uiso 1 calc R . 
C38 C 0.1430(4) -0.0898(8) 0.0122(4) 0.090(4) Uani 1 d . . 
H38A H 0.1731(4) -0.0931(8) 0.0308(4) 0.135 Uiso 1 calc R . 
H38B H 0.1413(4) -0.1403(8) -0.0248(4) 0.135 Uiso 1 calc R . 
H38C H 0.1224(4) -0.1234(8) 0.0404(4) 0.135 Uiso 1 calc R . 
C28 C -0.0070(3) 0.3355(9) 0.1644(4) 0.074(3) Uani 1 d . . 
H28A H 0.0135(3) 0.3720(9) 0.1954(4) 0.111 Uiso 1 calc R . 
H28B H -0.0140(3) 0.2490(9) 0.1755(4) 0.111 Uiso 1 calc R . 
H28C H -0.0342(3) 0.3854(9) 0.1611(4) 0.111 Uiso 1 calc R . 
C18 C 0.1586(3) 0.6151(8) 0.0867(4) 0.072(3) Uani 1 d . . 
H18A H 0.1329(3) 0.6098(8) 0.0580(4) 0.109 Uiso 1 calc R . 
H18B H 0.1794(3) 0.6770(8) 0.0723(4) 0.109 Uiso 1 calc R . 
H18C H 0.1492(3) 0.6407(8) 0.1263(4) 0.109 Uiso 1 calc R . 
H32 H 0.1304(20) -0.0199(54) 0.1440(24) 0.007(18) Uiso 1 d . . 
H36 H 0.2192(18) 0.1706(53) 0.0662(26) 0.006(17) Uiso 1 d . . 
H22 H 0.0271(17) 0.0374(50) 0.0828(27) 0.000(17) Uiso 1 d . . 
H24 H 0.0482(19) -0.1358(62) 0.2367(28) 0.020(19) Uiso 1 d . . 
H34 H 0.2555(22) -0.0154(62) 0.2124(30) 0.034(21) Uiso 1 d . . 
H16 H 0.1816(17) 0.2526(54) 0.1990(24) 0.000(17) Uiso 1 d . . 
H12 H 0.1026(17) 0.5299(52) 0.1781(25) 0.000(16) Uiso 1 d . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
V 0.0320(8) 0.0273(7) 0.0205(7) 0.0038(6) -0.0002(5) 0.0014(6) 
S 0.0503(13) 0.0493(14) 0.0279(12) 0.0126(10) -0.0037(10) 0.0039(11) 
N3 0.030(4) 0.036(4) 0.019(3) 0.007(3) -0.001(3) -0.001(3) 
N2 0.034(4) 0.023(4) 0.018(3) 0.001(3) 0.001(3) -0.001(3) 
C22 0.044(5) 0.036(6) 0.018(5) -0.002(5) 0.001(4) 0.002(4) 
N1 0.038(4) 0.027(4) 0.023(4) 0.004(3) 0.004(3) 0.004(3) 
C14 0.051(5) 0.039(5) 0.026(5) -0.004(4) -0.001(4) -0.011(5) 
C32 0.032(6) 0.029(5) 0.027(5) -0.001(4) 0.002(4) 0.007(4) 
C26 0.037(5) 0.036(5) 0.020(5) -0.009(4) 0.008(4) -0.004(4) 
C11 0.037(5) 0.020(5) 0.038(5) 0.005(4) -0.006(4) -0.011(4) 
C151 0.065(6) 0.061(6) 0.037(5) 0.010(5) -0.011(4) 0.005(5) 
C13 0.048(5) 0.031(5) 0.030(5) -0.008(4) 0.005(4) -0.004(4) 
C16 0.042(5) 0.021(5) 0.037(6) -0.006(5) -0.001(4) 0.007(4) 
C33 0.050(6) 0.030(5) 0.030(5) 0.003(4) 0.007(4) 0.010(4) 
C21 0.030(4) 0.026(5) 0.021(5) -0.002(4) 0.008(3) 0.002(4) 
C17 0.047(5) 0.037(5) 0.040(5) 0.003(4) 0.005(4) -0.010(4) 
C36 0.044(6) 0.029(5) 0.022(5) 0.009(4) 0.007(4) 0.007(4) 
C27 0.033(5) 0.032(5) 0.036(5) 0.003(4) 0.010(4) 0.009(4) 
C31 0.031(5) 0.020(4) 0.029(5) -0.008(4) 0.004(4) 0.001(4) 
C12 0.039(5) 0.023(5) 0.040(6) 0.007(5) -0.014(4) 0.004(4) 
C25 0.042(5) 0.040(6) 0.032(5) 0.001(5) 0.008(4) -0.006(4) 
C35 0.034(5) 0.034(5) 0.033(5) 0.002(4) 0.004(4) 0.015(4) 
C37 0.048(5) 0.040(5) 0.023(4) -0.002(4) -0.001(4) 0.003(4) 
C34 0.048(6) 0.039(5) 0.026(5) 0.003(4) -0.002(5) 0.018(5) 
C24 0.045(5) 0.033(6) 0.034(6) 0.016(5) 0.008(4) 0.007(4) 
C15 0.045(5) 0.032(5) 0.030(5) 0.002(4) -0.007(4) -0.010(4) 
C251 0.061(6) 0.064(6) 0.032(5) 0.012(4) 0.002(4) -0.002(5) 
C351 0.053(6) 0.059(6) 0.041(5) 0.007(5) -0.002(4) 0.010(5) 
C110 0.054(6) 0.058(6) 0.048(6) 0.005(5) 0.015(4) -0.008(5) 
C131 0.067(6) 0.041(5) 0.048(5) -0.004(4) 0.009(5) 0.002(5) 
C210 0.042(5) 0.030(5) 0.058(6) 0.000(4) -0.001(4) 0.005(4) 
C19 0.062(6) 0.109(9) 0.053(6) 0.014(6) -0.010(5) -0.056(6) 
C331 0.066(6) 0.045(6) 0.043(5) 0.012(5) 0.004(4) 0.011(5) 
C29 0.046(5) 0.044(6) 0.101(7) -0.005(6) -0.022(5) 0.010(5) 
C23 0.043(5) 0.033(5) 0.035(5) 0.000(4) 0.006(4) -0.009(4) 
C310 0.064(6) 0.078(7) 0.026(5) -0.019(5) -0.001(4) -0.017(5) 
C231 0.080(7) 0.037(6) 0.050(5) -0.002(5) 0.000(5) -0.007(5) 
C39 0.059(6) 0.096(8) 0.037(5) -0.023(5) 0.012(5) 0.000(6) 
C38 0.185(12) 0.043(6) 0.039(6) -0.014(5) -0.022(6) 0.021(7) 
C28 0.083(7) 0.070(7) 0.073(7) 0.021(6) 0.043(6) 0.036(6) 
C18 0.105(8) 0.032(6) 0.085(7) 0.013(5) 0.042(6) -0.004(5) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 
V N3 1.874(6) . ? 
V N2 1.879(5) . ? 
V N1 1.887(6) . ? 
V S 2.053(2) . ? 
N3 C31 1.443(9) . ? 
N3 C37 1.534(9) . ? 
N2 C21 1.451(8) . ? 
N2 C27 1.507(8) . ? 
C22 C21 1.374(10) . ? 
C22 C23 1.390(10) . ? 
N1 C11 1.456(9) . ? 
N1 C17 1.518(9) . ? 
C14 C15 1.383(10) . ? 
C14 C13 1.383(10) . ? 
C32 C33 1.388(10) . ? 
C32 C31 1.393(10) . ? 
C26 C25 1.392(10) . ? 
C26 C21 1.392(9) . ? 
C11 C16 1.368(10) . ? 
C11 C12 1.396(10) . ? 
C151 C15 1.503(10) . ? 
C13 C12 1.391(10) . ? 
C13 C131 1.502(10) . ? 
C16 C15 1.399(10) . ? 
C33 C34 1.375(11) . ? 
C33 C331 1.511(10) . ? 
C17 C18 1.516(11) . ? 
C17 C19 1.529(11) . ? 
C17 C110 1.545(10) . ? 
C36 C31 1.376(10) . ? 
C36 C35 1.386(10) . ? 
C27 C29 1.523(10) . ? 
C27 C210 1.523(10) . ? 
C27 C28 1.532(10) . ? 
C25 C24 1.375(10) . ? 
C25 C251 1.511(10) . ? 
C35 C34 1.391(10) . ? 
C35 C351 1.513(10) . ? 
C37 C38 1.512(11) . ? 
C37 C310 1.516(10) . ? 
C37 C39 1.546(11) . ? 
C24 C23 1.390(10) . ? 
C23 C231 1.502(10) . ? 

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 
N3 V N2 110.1(2) . . ? 
N3 V N1 111.0(2) . . ? 
N2 V N1 110.5(2) . . ? 
N3 V S 108.4(2) . . ? 
N2 V S 108.3(2) . . ? 
N1 V S 108.5(2) . . ? 
C31 N3 C37 112.9(5) . . ? 
C31 N3 V 116.2(4) . . ? 
C37 N3 V 130.3(4) . . ? 
C21 N2 C27 113.7(5) . . ? 
C21 N2 V 115.8(4) . . ? 
C27 N2 V 130.0(4) . . ? 
C21 C22 C23 122.0(7) . . ? 
C11 N1 C17 113.0(5) . . ? 
C11 N1 V 115.4(4) . . ? 
C17 N1 V 131.0(4) . . ? 
C15 C14 C13 123.2(7) . . ? 
C33 C32 C31 121.6(8) . . ? 
C25 C26 C21 120.3(7) . . ? 
C16 C11 C12 117.4(8) . . ? 
C16 C11 N1 121.0(7) . . ? 
C12 C11 N1 121.5(7) . . ? 
C14 C13 C12 117.0(7) . . ? 
C14 C13 C131 122.9(7) . . ? 
C12 C13 C131 120.0(7) . . ? 
C11 C16 C15 123.0(8) . . ? 
C34 C33 C32 118.8(7) . . ? 
C34 C33 C331 120.3(7) . . ? 
C32 C33 C331 120.8(8) . . ? 
C22 C21 C26 119.3(7) . . ? 
C22 C21 N2 120.9(6) . . ? 
C26 C21 N2 119.8(6) . . ? 
C18 C17 N1 109.6(6) . . ? 
C18 C17 C19 110.9(8) . . ? 
N1 C17 C19 110.0(6) . . ? 
C18 C17 C110 108.7(7) . . ? 
N1 C17 C110 110.0(6) . . ? 
C19 C17 C110 107.5(7) . . ? 
C31 C36 C35 123.3(8) . . ? 
N2 C27 C29 109.9(6) . . ? 
N2 C27 C210 111.4(6) . . ? 
C29 C27 C210 108.5(6) . . ? 
N2 C27 C28 110.1(6) . . ? 
C29 C27 C28 110.5(7) . . ? 
C210 C27 C28 106.3(6) . . ? 
C36 C31 C32 117.3(7) . . ? 
C36 C31 N3 121.9(6) . . ? 
C32 C31 N3 120.8(7) . . ? 
C13 C12 C11 122.5(8) . . ? 
C24 C25 C26 118.8(7) . . ? 
C24 C25 C251 120.7(7) . . ? 
C26 C25 C251 120.5(7) . . ? 
C36 C35 C34 117.3(8) . . ? 
C36 C35 C351 121.3(7) . . ? 
C34 C35 C351 121.4(7) . . ? 
C38 C37 C310 108.7(7) . . ? 
C38 C37 N3 111.5(6) . . ? 
C310 C37 N3 110.2(6) . . ? 
C38 C37 C39 109.0(7) . . ? 
C310 C37 C39 108.8(6) . . ? 
N3 C37 C39 108.5(6) . . ? 
C33 C34 C35 121.7(7) . . ? 
C25 C24 C23 122.4(8) . . ? 
C14 C15 C16 116.8(7) . . ? 
C14 C15 C151 121.8(7) . . ? 
C16 C15 C151 121.3(8) . . ? 
C22 C23 C24 117.3(7) . . ? 
C22 C23 C231 122.2(7) . . ? 
C24 C23 C231 120.4(7) . . ? 

_refine_diff_density_max    0.310 
_refine_diff_density_min   -0.252 
_refine_diff_density_rms    0.056