# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_r164s 

_database_code_CSD	191046


_journal_coden_Cambridge      440


loop_
_publ_author_name
'Miguel A. Esteruelas'
'Ana M. Lopez'
'Luis Mendez'
'Montserrat Olivan'
'Enrique, Onate'

_publ_contact_author_name     	'Dr Miguel A. Esteruelas'  
_publ_contact_author_address 
;
Departamento de Quimica Inorganica
Universidad de Zaragoza
Plaza San Francisco, s/n
Zaragoza
50009
SPAIN
;

_publ_contact_author_email       'MAESTER@POSTA.UNIZAR.ES'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
Synthesis, X-ray structure, and polymerisation activity
of a bis(oxazolinyl)pyridine chromium(III) complex
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          '(C17H23Cl3CrN2O2)(CCl2H2)'
_chemical_formula_sum 
'C18 H25 Cl5 Cr N3 O2' 
_chemical_formula_weight          544.66 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cr'  'Cr'   0.3209   0.6236 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'P 21 21 21' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x+1/2, -y, z+1/2' 
'-x, y+1/2, -z+1/2' 
'x+1/2, -y+1/2, -z' 

_cell_length_a                    12.1292(13) 
_cell_length_b                    12.2378(13) 
_cell_length_c                    16.3811(18) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2431.5(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5473 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       28 

_exptl_crystal_description        'irregular bloc'
_exptl_crystal_colour             'orange'
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.22 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.488 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1116 
_exptl_absorpt_coefficient_mu     1.039 
_exptl_absorpt_correction_type    'multi-scan'  
_exptl_absorpt_correction_T_min   0.3015 
_exptl_absorpt_correction_T_max   0.8191 
_exptl_absorpt_process_details    
;
Absorption correction performed with SADABS program. This is based on the
method of Blessing: Blessing, R. H., Acta Crystallogr., Sect. A 1995, 51, 33.
; 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'normal-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type
;
'three-circle diffractometer with CCD area detector'
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_type            'Bruker SMART APEX' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             25438 
_diffrn_reflns_av_R_equivalents   0.1009 
_diffrn_reflns_av_sigmaI/netI     0.0718 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.08 
_diffrn_reflns_theta_max          28.73 
_reflns_number_total              5895 
_reflns_number_gt                 4383 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness 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 threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. 
Hydrogen atoms were calculated and refined riding to bonded carbon atoms.
In the last cycles of refinement a disordered solvent region was 
observed. This solvent was modelled as one molecule of CH2Cl2 splitted
in three sites, and refined with restrained occupancy, geometry and 
thermal parameters.
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.03(3) 
_refine_ls_number_reflns          5895 
_refine_ls_number_parameters      313 
_refine_ls_number_restraints      168 
_refine_ls_R_factor_all           0.0722 
_refine_ls_R_factor_gt            0.0554 
_refine_ls_wR_factor_ref          0.1294 
_refine_ls_wR_factor_gt           0.1233 
_refine_ls_goodness_of_fit_ref    0.956 
_refine_ls_restrained_S_all       0.973 
_refine_ls_shift/su_max           0.063 
_refine_ls_shift/su_mean          0.005 

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 
Cr Cr 0.09687(5) 0.45969(5) 0.93262(3) 0.03699(15) Uani 1 1 d . . . 
Cl1 Cl 0.03223(10) 0.38150(9) 1.04984(7) 0.0597(3) Uani 1 1 d . . . 
Cl2 Cl 0.25418(8) 0.51781(8) 0.99800(5) 0.0480(2) Uani 1 1 d . . . 
Cl3 Cl -0.05911(11) 0.41319(10) 0.85997(8) 0.0704(4) Uani 1 1 d . . . 
O1 O 0.3047(3) 0.2964(3) 0.7742(2) 0.0783(11) Uani 1 1 d . . . 
O2 O 0.0105(2) 0.7741(2) 0.86876(16) 0.0491(7) Uani 1 1 d . . . 
N1 N 0.0307(2) 0.6168(2) 0.93722(18) 0.0386(6) Uani 1 1 d . . . 
N2 N 0.1555(2) 0.5316(3) 0.82944(16) 0.0400(7) Uani 1 1 d . . . 
N3 N 0.1907(3) 0.3357(3) 0.8788(2) 0.0484(8) Uani 1 1 d . . . 
C1 C 0.2095(5) 0.0364(4) 0.9435(5) 0.095(2) Uani 1 1 d . . . 
H1A H 0.2402 0.0041 0.8936 0.143 Uiso 1 1 calc R . . 
H1B H 0.1559 -0.0141 0.9675 0.143 Uiso 1 1 calc R . . 
H1C H 0.2691 0.0500 0.9826 0.143 Uiso 1 1 calc R . . 
C2 C 0.1525(4) 0.1440(4) 0.9226(5) 0.0854(19) Uani 1 1 d . . . 
H2 H 0.1135 0.1704 0.9727 0.102 Uiso 1 1 calc R . . 
C3 C 0.0666(7) 0.1253(6) 0.8563(8) 0.191(6) Uani 1 1 d . . . 
H3A H -0.0020 0.1627 0.8711 0.287 Uiso 1 1 calc R . . 
H3B H 0.0526 0.0468 0.8507 0.287 Uiso 1 1 calc R . . 
H3C H 0.0940 0.1544 0.8044 0.287 Uiso 1 1 calc R . . 
C4 C 0.2375(4) 0.2271(3) 0.9001(3) 0.0546(11) Uani 1 1 d . . . 
H4 H 0.2884 0.2366 0.9475 0.065 Uiso 1 1 calc R . . 
C5 C 0.3063(6) 0.1989(5) 0.8254(4) 0.095(2) Uani 1 1 d . . . 
H5A H 0.3828 0.1805 0.8414 0.114 Uiso 1 1 calc R . . 
H5B H 0.2741 0.1359 0.7959 0.114 Uiso 1 1 calc R . . 
C6 C 0.2369(4) 0.3653(4) 0.8110(3) 0.0591(12) Uani 1 1 d . . . 
C7 C 0.2178(4) 0.4741(4) 0.7787(2) 0.0530(11) Uani 1 1 d . . . 
C8 C 0.2593(4) 0.5194(4) 0.7078(2) 0.0664(13) Uani 1 1 d . . . 
H8 H 0.3047 0.4781 0.6720 0.080 Uiso 1 1 calc R . . 
C9 C 0.2328(4) 0.6266(4) 0.6907(2) 0.0607(12) Uani 1 1 d . . . 
H9 H 0.2600 0.6599 0.6423 0.073 Uiso 1 1 calc R . . 
C10 C 0.1672(3) 0.6859(4) 0.7433(2) 0.0468(10) Uani 1 1 d . . . 
H10 H 0.1491 0.7600 0.7320 0.056 Uiso 1 1 calc R . . 
C11 C 0.1282(3) 0.6346(3) 0.8131(2) 0.0375(8) Uani 1 1 d . . . 
C12 C 0.0557(3) 0.6762(3) 0.8757(2) 0.0381(8) Uani 1 1 d . . . 
C13 C -0.0682(4) 0.7821(4) 0.9368(3) 0.0569(11) Uani 1 1 d . . . 
H13A H -0.1450 0.7852 0.9163 0.068 Uiso 1 1 calc R . . 
H13B H -0.0536 0.8479 0.9702 0.068 Uiso 1 1 calc R . . 
C14 C -0.0486(4) 0.6770(3) 0.9869(2) 0.0508(10) Uani 1 1 d . . . 
H14 H -0.1189 0.6345 0.9904 0.061 Uiso 1 1 calc R . . 
C15 C -0.0044(4) 0.6986(4) 1.0736(3) 0.0664(14) Uani 1 1 d . . . 
H15 H 0.0132 0.6262 1.0987 0.080 Uiso 1 1 calc R . . 
C16 C -0.0953(6) 0.7508(5) 1.1246(3) 0.104(2) Uani 1 1 d . . . 
H16A H -0.0706 0.7574 1.1814 0.156 Uiso 1 1 calc R . . 
H16B H -0.1616 0.7051 1.1224 0.156 Uiso 1 1 calc R . . 
H16C H -0.1122 0.8235 1.1029 0.156 Uiso 1 1 calc R . . 
C17 C 0.0994(5) 0.7651(4) 1.0736(3) 0.0760(15) Uani 1 1 d . . . 
H17A H 0.0836 0.8386 1.0529 0.114 Uiso 1 1 calc R . . 
H17B H 0.1545 0.7299 1.0386 0.114 Uiso 1 1 calc R . . 
H17C H 0.1281 0.7704 1.1295 0.114 Uiso 1 1 calc R . . 
C20A C 0.5705(7) 0.3793(6) 0.8444(5) 0.134(3) Uani 0.40 1 d PDU A 1 
H20A H 0.5439 0.3074 0.8250 0.161 Uiso 0.40 1 calc PR A 1 
H20B H 0.6432 0.3682 0.8707 0.161 Uiso 0.40 1 calc PR A 1 
Cl4A Cl 0.4795(6) 0.4305(6) 0.9148(3) 0.0630(13) Uani 0.40 1 d PDU A 1 
Cl5A Cl 0.5852(5) 0.4660(4) 0.7625(2) 0.0925(12) Uani 0.40 1 d PDU A 1 
C20B C 0.5705(7) 0.3793(6) 0.8444(5) 0.134(3) Uani 0.40 1 d PDU B 2 
H20C H 0.6047 0.3313 0.8861 0.161 Uiso 0.40 1 calc PR B 2 
H20D H 0.5370 0.3310 0.8028 0.161 Uiso 0.40 1 calc PR B 2 
Cl4B Cl 0.6711(6) 0.4485(7) 0.7995(6) 0.147(3) Uani 0.40 1 d PDU B 2 
Cl5B Cl 0.4680(6) 0.4480(7) 0.8900(5) 0.107(3) Uani 0.40 1 d PDU B 2 
C20C C 0.5417(11) 0.435(3) 0.8524(12) 0.110(5) Uani 0.20 1 d PDU C 3 
H20E H 0.5247 0.4843 0.8987 0.132 Uiso 0.20 1 calc PR C 3 
H20F H 0.5049 0.3642 0.8627 0.132 Uiso 0.20 1 calc PR C 3 
Cl4C Cl 0.4912(9) 0.4905(9) 0.7645(7) 0.124(3) Uani 0.20 1 d PDU C 3 
Cl5C Cl 0.6807(8) 0.4154(9) 0.8471(10) 0.111(4) Uani 0.20 1 d PDU C 3 

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 
Cr 0.0475(3) 0.0297(3) 0.0338(3) -0.0023(2) -0.0067(2) -0.0021(2) 
Cl1 0.0708(7) 0.0526(6) 0.0556(6) 0.0139(5) 0.0043(5) -0.0132(5) 
Cl2 0.0498(5) 0.0524(6) 0.0417(4) 0.0019(4) -0.0113(4) -0.0085(4) 
Cl3 0.0769(7) 0.0534(7) 0.0809(8) -0.0132(6) -0.0368(6) -0.0092(6) 
O1 0.121(3) 0.063(2) 0.0515(17) -0.0047(16) 0.0096(18) 0.048(2) 
O2 0.0585(17) 0.0400(16) 0.0488(15) 0.0043(12) 0.0052(13) 0.0154(13) 
N1 0.0432(16) 0.0359(16) 0.0368(14) -0.0054(13) -0.0010(13) -0.0038(13) 
N2 0.0522(17) 0.0382(17) 0.0297(13) -0.0044(13) -0.0040(12) 0.0109(15) 
N3 0.069(2) 0.0331(18) 0.0429(18) -0.0027(14) -0.0113(16) 0.0096(16) 
C1 0.093(4) 0.042(3) 0.150(6) 0.023(4) -0.002(4) 0.005(3) 
C2 0.066(3) 0.040(3) 0.150(6) -0.002(3) -0.021(4) 0.002(2) 
C3 0.160(8) 0.049(4) 0.365(16) -0.011(6) -0.175(10) 0.006(4) 
C4 0.065(3) 0.039(2) 0.060(2) 0.0007(19) -0.022(2) 0.010(2) 
C5 0.153(6) 0.056(3) 0.076(4) 0.006(3) 0.001(4) 0.045(4) 
C6 0.087(3) 0.047(3) 0.043(2) -0.0122(19) -0.010(2) 0.021(2) 
C7 0.072(3) 0.052(3) 0.0353(18) 0.0012(18) 0.0009(18) 0.018(2) 
C8 0.095(3) 0.070(3) 0.0344(19) 0.000(2) 0.009(2) 0.029(3) 
C9 0.075(3) 0.073(3) 0.0341(19) 0.008(2) 0.0073(19) 0.019(3) 
C10 0.061(2) 0.044(2) 0.0351(18) 0.0097(16) -0.0056(17) 0.0124(19) 
C11 0.0429(19) 0.037(2) 0.0321(16) 0.0002(14) -0.0102(14) 0.0077(16) 
C12 0.0410(18) 0.037(2) 0.0363(17) -0.0031(15) -0.0061(15) 0.0025(16) 
C13 0.065(3) 0.055(3) 0.050(2) -0.001(2) 0.008(2) 0.017(2) 
C14 0.056(2) 0.040(2) 0.056(2) -0.0030(19) 0.017(2) 0.0012(19) 
C15 0.113(4) 0.045(3) 0.042(2) 0.003(2) 0.019(3) 0.019(3) 
C16 0.169(6) 0.077(4) 0.067(3) 0.002(3) 0.060(4) 0.037(4) 
C17 0.109(4) 0.064(3) 0.055(3) -0.019(2) -0.019(3) 0.020(3) 
C20A 0.143(6) 0.104(6) 0.155(6) 0.036(5) 0.085(5) 0.040(5) 
Cl4A 0.073(3) 0.045(2) 0.071(2) 0.0126(16) 0.0106(18) 0.0090(17) 
Cl5A 0.117(3) 0.086(3) 0.074(2) -0.005(2) 0.021(2) -0.029(3) 
C20B 0.143(6) 0.104(6) 0.155(6) 0.036(5) 0.085(5) 0.040(5) 
Cl4B 0.128(5) 0.118(6) 0.194(8) -0.004(5) 0.074(5) -0.013(4) 
Cl5B 0.068(3) 0.079(5) 0.175(7) -0.031(5) 0.023(4) 0.009(3) 
C20C 0.104(7) 0.085(12) 0.143(10) 0.030(10) 0.041(10) 0.051(10) 
Cl4C 0.125(7) 0.114(8) 0.135(7) -0.010(6) -0.045(6) -0.012(6) 
Cl5C 0.076(5) 0.061(5) 0.196(12) 0.003(7) -0.011(6) -0.001(4) 

_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 
Cr N2 2.034(3) . ? 
Cr N1 2.085(3) . ? 
Cr N3 2.092(3) . ? 
Cr Cl1 2.2841(11) . ? 
Cr Cl2 2.3008(11) . ? 
Cr Cl3 2.3063(12) . ? 
O1 C6 1.324(5) . ? 
O1 C5 1.458(6) . ? 
O2 C12 1.322(5) . ? 
O2 C13 1.471(5) . ? 
N1 C12 1.279(5) . ? 
N1 C14 1.460(5) . ? 
N2 C7 1.326(5) . ? 
N2 C11 1.329(5) . ? 
N3 C6 1.296(6) . ? 
N3 C4 1.487(5) . ? 
C1 C2 1.527(7) . ? 
C2 C4 1.494(7) . ? 
C2 C3 1.522(9) . ? 
C4 C5 1.521(7) . ? 
C6 C7 1.451(6) . ? 
C7 C8 1.382(6) . ? 
C8 C9 1.380(7) . ? 
C9 C10 1.379(6) . ? 
C10 C11 1.388(5) . ? 
C11 C12 1.443(5) . ? 
C13 C14 1.544(6) . ? 
C14 C15 1.542(6) . ? 
C15 C17 1.500(7) . ? 
C15 C16 1.523(7) . ? 
C20A Cl4A 1.715(5) . ? 
C20A Cl5A 1.721(5) . ? 
C20C Cl5C 1.705(6) . ? 
C20C Cl4C 1.705(6) . ? 

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 Cr N1 76.42(12) . . ? 
N2 Cr N3 76.92(13) . . ? 
N1 Cr N3 153.34(13) . . ? 
N2 Cr Cl1 178.96(10) . . ? 
N1 Cr Cl1 102.94(9) . . ? 
N3 Cr Cl1 103.72(11) . . ? 
N2 Cr Cl2 87.89(9) . . ? 
N1 Cr Cl2 90.98(9) . . ? 
N3 Cr Cl2 88.23(10) . . ? 
Cl1 Cr Cl2 91.31(4) . . ? 
N2 Cr Cl3 87.97(9) . . ? 
N1 Cr Cl3 86.02(9) . . ? 
N3 Cr Cl3 92.87(10) . . ? 
Cl1 Cr Cl3 92.80(5) . . ? 
Cl2 Cr Cl3 175.37(5) . . ? 
C6 O1 C5 105.6(4) . . ? 
C12 O2 C13 105.3(3) . . ? 
C12 N1 C14 108.0(3) . . ? 
C12 N1 Cr 113.9(2) . . ? 
C14 N1 Cr 137.7(2) . . ? 
C7 N2 C11 121.2(3) . . ? 
C7 N2 Cr 119.4(3) . . ? 
C11 N2 Cr 119.4(2) . . ? 
C6 N3 C4 106.6(4) . . ? 
C6 N3 Cr 113.2(3) . . ? 
C4 N3 Cr 139.3(3) . . ? 
C4 C2 C3 113.4(6) . . ? 
C4 C2 C1 109.2(4) . . ? 
C3 C2 C1 109.9(5) . . ? 
N3 C4 C2 113.7(4) . . ? 
N3 C4 C5 102.9(4) . . ? 
C2 C4 C5 115.1(5) . . ? 
O1 C5 C4 105.7(4) . . ? 
N3 C6 O1 118.7(4) . . ? 
N3 C6 C7 120.0(4) . . ? 
O1 C6 C7 121.2(4) . . ? 
N2 C7 C8 121.4(4) . . ? 
N2 C7 C6 110.5(4) . . ? 
C8 C7 C6 128.1(4) . . ? 
C9 C8 C7 117.9(4) . . ? 
C10 C9 C8 120.5(4) . . ? 
C9 C10 C11 118.2(4) . . ? 
N2 C11 C10 120.7(3) . . ? 
N2 C11 C12 110.1(3) . . ? 
C10 C11 C12 129.3(4) . . ? 
N1 C12 O2 119.0(3) . . ? 
N1 C12 C11 120.2(3) . . ? 
O2 C12 C11 120.8(3) . . ? 
O2 C13 C14 104.3(3) . . ? 
N1 C14 C15 111.8(4) . . ? 
N1 C14 C13 103.1(3) . . ? 
C15 C14 C13 113.6(4) . . ? 
C17 C15 C16 112.3(5) . . ? 
C17 C15 C14 112.7(4) . . ? 
C16 C15 C14 109.0(4) . . ? 
Cl4A C20A Cl5A 111.4(4) . . ? 
Cl5C C20C Cl4C 111.6(5) . . ? 

_diffrn_measured_fraction_theta_max    0.948 
_diffrn_reflns_theta_full              28.73 
_diffrn_measured_fraction_theta_full   0.948 
_refine_diff_density_max    0.585 
_refine_diff_density_min   -0.507 
_refine_diff_density_rms    0.079