#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2223858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223858
loop_
_publ_author_name
'Peitz, Stephan'
'Peulecke, Normen'
'M\"uller, Bernd H.'
'Spannenberg, Anke'
'Rosenthal, Uwe'
_publ_section_title
;
Diacetonitrile[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]dichloridochromium(II)
acetonitrile solvate
;
_journal_coeditor_code IM2148
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1336
_journal_volume 65
_journal_year 2009
_chemical_formula_iupac '[Cr Cl2 (C2 H3 N)2 (C26 H36 N2)], C2 H3 N'
_chemical_formula_moiety 'C30 H42 Cl2 Cr N4, C2 H3 N'
_chemical_formula_sum 'C32 H45 Cl2 Cr N5'
_chemical_formula_weight 622.63
_chemical_name_systematic
;
Diacetonitrile[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-\
diimine]dichloridochromium(II) acetonitrile solvate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/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 97.838(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 18.7305(6)
_cell_length_b 13.2462(5)
_cell_length_c 13.9582(4)
_cell_measurement_reflns_used 12659
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 29.59
_cell_measurement_theta_min 2.07
_cell_volume 3430.8(2)
_computing_cell_refinement 'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection 'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction 'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Stoe IPDSII'
_diffrn_measurement_method \w
_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 0.0361
_diffrn_reflns_av_sigmaI/netI 0.0262
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 53468
_diffrn_reflns_theta_full 27.00
_diffrn_reflns_theta_max 27.00
_diffrn_reflns_theta_min 1.89
_exptl_absorpt_coefficient_mu 0.517
_exptl_absorpt_correction_T_max 0.8473
_exptl_absorpt_correction_T_min 0.7611
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
'(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.205
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 1320
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.4
_refine_diff_density_max 0.471
_refine_diff_density_min -0.397
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.200
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 364
_refine_ls_number_reflns 7489
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.200
_refine_ls_R_factor_all 0.0540
_refine_ls_R_factor_gt 0.0433
_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/[\s^2^(Fo^2^)+(0.0286P)^2^+3.9005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1056
_refine_ls_wR_factor_ref 0.1080
_reflns_number_gt 6233
_reflns_number_total 7489
_reflns_threshold_expression I>2\s(I)
_[local]_cod_data_source_file im2148.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'P 21/c'
_cod_database_code 2223858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N5 0.1588(3) 0.3180(4) 0.4602(4) 0.1140(18) Uani d . 1
C C31 0.1283(3) 0.3863(4) 0.4315(3) 0.0728(13) Uani d . 1
C C32 0.0890(2) 0.4750(3) 0.3954(3) 0.0679(11) Uani d . 1
H H32A 0.1213 0.5336 0.4020 0.102 Uiso calc R 1
H H32B 0.0490 0.4866 0.4325 0.102 Uiso calc R 1
H H32C 0.0700 0.4652 0.3271 0.102 Uiso calc R 1
C C1 0.27829(12) 0.77519(18) 0.13545(17) 0.0227(5) Uani d . 1
H H1A 0.2894 0.8190 0.0857 0.027 Uiso calc R 1
C C2 0.24076(12) 0.68549(18) 0.11524(18) 0.0225(5) Uani d . 1
H H2A 0.2236 0.6656 0.0508 0.027 Uiso calc R 1
C C3 0.32484(13) 0.89587(17) 0.25385(17) 0.0215(5) Uani d . 1
C C4 0.27698(13) 0.96797(18) 0.28368(18) 0.0249(5) Uani d . 1
C C5 0.30411(14) 1.06144(19) 0.3145(2) 0.0301(6) Uani d . 1
H H5A 0.2729 1.1101 0.3365 0.036 Uiso calc R 1
C C6 0.37644(15) 1.0852(2) 0.3138(2) 0.0329(6) Uani d . 1
H H6A 0.3945 1.1490 0.3369 0.039 Uiso calc R 1
C C7 0.42186(14) 1.0162(2) 0.2795(2) 0.0315(6) Uani d . 1
H H7A 0.4705 1.0343 0.2762 0.038 Uiso calc R 1
C C8 0.39764(13) 0.91987(19) 0.24949(19) 0.0264(5) Uani d . 1
C C9 0.19649(13) 0.9481(2) 0.2747(2) 0.0320(6) Uani d . 1
H H9A 0.1893 0.8732 0.2716 0.038 Uiso calc R 1
C C10 0.16000(18) 0.9923(3) 0.1792(3) 0.0591(10) Uani d . 1
H H10A 0.1831 0.9654 0.1257 0.089 Uiso calc R 1
H H10B 0.1647 1.0660 0.1809 0.089 Uiso calc R 1
H H10C 0.1088 0.9740 0.1699 0.089 Uiso calc R 1
C C11 0.16168(17) 0.9872(3) 0.3605(3) 0.0514(9) Uani d . 1
H H11A 0.1863 0.9579 0.4205 0.077 Uiso calc R 1
H H11B 0.1107 0.9679 0.3524 0.077 Uiso calc R 1
H H11C 0.1657 1.0609 0.3636 0.077 Uiso calc R 1
C C12 0.44939(14) 0.8477(2) 0.2111(2) 0.0335(6) Uani d . 1
H H12A 0.4234 0.7826 0.1952 0.040 Uiso calc R 1
C C13 0.47405(18) 0.8879(3) 0.1183(3) 0.0487(8) Uani d . 1
H H13A 0.4319 0.9012 0.0703 0.073 Uiso calc R 1
H H13B 0.5049 0.8377 0.0927 0.073 Uiso calc R 1
H H13C 0.5012 0.9507 0.1324 0.073 Uiso calc R 1
C C14 0.51433(16) 0.8257(3) 0.2870(3) 0.0483(8) Uani d . 1
H H14A 0.4977 0.7995 0.3457 0.073 Uiso calc R 1
H H14B 0.5417 0.8880 0.3022 0.073 Uiso calc R 1
H H14C 0.5453 0.7754 0.2616 0.073 Uiso calc R 1
C C15 0.17107(13) 0.55834(18) 0.17315(17) 0.0223(5) Uani d . 1
C C16 0.09994(13) 0.5968(2) 0.15552(18) 0.0257(5) Uani d . 1
C C17 0.04407(15) 0.5284(2) 0.1314(2) 0.0344(6) Uani d . 1
H H17A -0.0040 0.5526 0.1185 0.041 Uiso calc R 1
C C18 0.05677(16) 0.4263(2) 0.1257(2) 0.0390(7) Uani d . 1
H H18A 0.0177 0.3812 0.1089 0.047 Uiso calc R 1
C C19 0.12614(16) 0.3896(2) 0.1445(2) 0.0374(7) Uani d . 1
H H19A 0.1342 0.3190 0.1413 0.045 Uiso calc R 1
C C20 0.18483(14) 0.45424(19) 0.16800(19) 0.0282(5) Uani d . 1
C C21 0.08221(13) 0.7084(2) 0.1614(2) 0.0293(6) Uani d . 1
H H21A 0.1275 0.7449 0.1872 0.035 Uiso calc R 1
C C22 0.05521(16) 0.7513(2) 0.0607(2) 0.0401(7) Uani d . 1
H H22A 0.0913 0.7388 0.0174 0.060 Uiso calc R 1
H H22B 0.0474 0.8242 0.0657 0.060 Uiso calc R 1
H H22C 0.0098 0.7184 0.0348 0.060 Uiso calc R 1
C C23 0.02642(16) 0.7285(3) 0.2299(2) 0.0448(8) Uani d . 1
H H23A 0.0440 0.7012 0.2940 0.067 Uiso calc R 1
H H23B -0.0192 0.6957 0.2046 0.067 Uiso calc R 1
H H23C 0.0188 0.8014 0.2348 0.067 Uiso calc R 1
C C24 0.26105(15) 0.4138(2) 0.1798(2) 0.0331(6) Uani d . 1
H H24A 0.2930 0.4647 0.2173 0.040 Uiso calc R 1
C C25 0.28633(18) 0.4018(3) 0.0804(3) 0.0496(8) Uani d . 1
H H25A 0.2807 0.4662 0.0456 0.074 Uiso calc R 1
H H25B 0.2573 0.3499 0.0433 0.074 Uiso calc R 1
H H25C 0.3371 0.3817 0.0889 0.074 Uiso calc R 1
C C26 0.2691(2) 0.3140(2) 0.2351(3) 0.0593(10) Uani d . 1
H H26A 0.2531 0.3227 0.2985 0.089 Uiso calc R 1
H H26B 0.3198 0.2932 0.2437 0.089 Uiso calc R 1
H H26C 0.2397 0.2622 0.1984 0.089 Uiso calc R 1
Cl Cl1 0.39614(3) 0.60550(5) 0.26626(5) 0.03066(15) Uani d . 1
Cl Cl2 0.19247(3) 0.71492(5) 0.38646(4) 0.02861(14) Uani d . 1
Cr Cr1 0.29054(2) 0.67426(3) 0.31096(3) 0.01897(9) Uani d . 1
N N1 0.29772(10) 0.79602(14) 0.22866(14) 0.0200(4) Uani d . 1
N N2 0.23010(10) 0.62865(14) 0.19125(14) 0.0191(4) Uani d . 1
N N3 0.35525(11) 0.75068(17) 0.42260(15) 0.0273(5) Uani d . 1
C C27 0.38699(14) 0.8105(2) 0.46731(19) 0.0298(6) Uani d . 1
C C28 0.42740(19) 0.8893(3) 0.5229(2) 0.0474(8) Uani d . 1
H H28A 0.4790 0.8737 0.5293 0.071 Uiso calc R 1
H H28B 0.4123 0.8932 0.5873 0.071 Uiso calc R 1
H H28C 0.4183 0.9541 0.4898 0.071 Uiso calc R 1
N N4 0.29488(12) 0.54279(17) 0.39918(16) 0.0306(5) Uani d . 1
C C29 0.30724(16) 0.4809(2) 0.4545(2) 0.0364(6) Uani d . 1
C C30 0.3258(2) 0.4026(3) 0.5276(3) 0.0606(10) Uani d . 1
H H30A 0.3728 0.3735 0.5200 0.091 Uiso calc R 1
H H30B 0.2891 0.3494 0.5196 0.091 Uiso calc R 1
H H30C 0.3279 0.4323 0.5923 0.091 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N5 0.094(3) 0.100(4) 0.139(5) -0.025(3) -0.018(3) 0.045(3)
C31 0.072(3) 0.080(3) 0.063(3) -0.039(3) 0.000(2) 0.012(2)
C32 0.075(3) 0.072(3) 0.056(2) -0.030(2) 0.005(2) 0.004(2)
C1 0.0220(11) 0.0240(12) 0.0226(12) 0.0000(9) 0.0053(9) 0.0049(9)
C2 0.0225(11) 0.0237(12) 0.0212(11) 0.0004(9) 0.0028(9) 0.0000(9)
C3 0.0218(11) 0.0196(11) 0.0223(12) -0.0035(9) 0.0004(9) 0.0033(9)
C4 0.0244(12) 0.0209(11) 0.0284(13) -0.0001(9) 0.0005(10) 0.0035(10)
C5 0.0306(13) 0.0212(12) 0.0386(15) 0.0017(10) 0.0050(11) 0.0013(11)
C6 0.0366(14) 0.0213(12) 0.0397(15) -0.0096(11) 0.0020(12) -0.0012(11)
C7 0.0254(13) 0.0298(14) 0.0388(15) -0.0088(10) 0.0028(11) 0.0012(11)
C8 0.0235(12) 0.0268(12) 0.0290(13) -0.0027(10) 0.0039(10) 0.0030(10)
C9 0.0222(12) 0.0241(13) 0.0491(17) 0.0017(10) 0.0028(11) -0.0021(12)
C10 0.0368(17) 0.059(2) 0.075(3) 0.0022(16) -0.0151(17) 0.0134(19)
C11 0.0326(16) 0.0463(18) 0.079(3) 0.0003(14) 0.0208(16) -0.0147(17)
C12 0.0227(12) 0.0334(14) 0.0460(16) -0.0069(10) 0.0104(11) -0.0077(12)
C13 0.0465(18) 0.053(2) 0.0511(19) -0.0157(15) 0.0244(15) -0.0143(16)
C14 0.0292(15) 0.0533(19) 0.063(2) 0.0093(14) 0.0066(14) -0.0056(17)
C15 0.0253(12) 0.0227(12) 0.0188(11) -0.0049(9) 0.0026(9) -0.0016(9)
C16 0.0210(11) 0.0328(13) 0.0232(12) -0.0038(10) 0.0023(9) -0.0027(10)
C17 0.0255(13) 0.0437(16) 0.0335(15) -0.0083(12) 0.0027(11) -0.0029(12)
C18 0.0350(15) 0.0412(16) 0.0402(16) -0.0197(13) 0.0034(13) -0.0052(13)
C19 0.0450(17) 0.0249(13) 0.0415(16) -0.0119(12) 0.0035(13) -0.0029(12)
C20 0.0345(14) 0.0241(12) 0.0254(13) -0.0051(10) 0.0028(10) -0.0013(10)
C21 0.0205(12) 0.0336(14) 0.0332(14) 0.0015(10) 0.0013(10) -0.0064(11)
C22 0.0350(15) 0.0423(16) 0.0419(17) 0.0061(13) 0.0013(13) 0.0014(13)
C23 0.0336(15) 0.059(2) 0.0427(17) 0.0101(14) 0.0077(13) -0.0114(15)
C24 0.0373(15) 0.0211(12) 0.0394(15) 0.0021(11) -0.0006(12) -0.0004(11)
C25 0.0441(18) 0.054(2) 0.051(2) 0.0076(15) 0.0073(15) -0.0061(16)
C26 0.062(2) 0.0332(17) 0.081(3) 0.0076(16) 0.004(2) 0.0178(17)
Cl1 0.0237(3) 0.0302(3) 0.0383(4) 0.0063(2) 0.0051(2) 0.0025(3)
Cl2 0.0267(3) 0.0366(3) 0.0235(3) -0.0023(2) 0.0070(2) -0.0041(2)
Cr1 0.01892(18) 0.01898(18) 0.01855(18) -0.00166(14) 0.00090(13) 0.00088(15)
N1 0.0169(9) 0.0181(9) 0.0250(10) -0.0013(7) 0.0035(8) -0.0003(8)
N2 0.0195(9) 0.0176(9) 0.0205(10) -0.0011(7) 0.0032(8) -0.0017(8)
N3 0.0277(11) 0.0304(11) 0.0227(11) -0.0039(9) -0.0009(9) 0.0016(9)
C27 0.0304(13) 0.0353(15) 0.0234(13) -0.0050(11) 0.0024(10) 0.0041(11)
C28 0.057(2) 0.0473(18) 0.0369(17) -0.0224(16) 0.0029(15) -0.0106(14)
N4 0.0340(12) 0.0283(11) 0.0291(12) -0.0043(9) 0.0029(9) 0.0024(10)
C29 0.0433(16) 0.0306(14) 0.0344(15) -0.0051(12) 0.0018(12) 0.0042(12)
C30 0.078(3) 0.046(2) 0.054(2) -0.0021(18) -0.0039(19) 0.0248(17)
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N5 C31 C32 179.4(6)
C31 C32 H32A 109.5
C31 C32 H32B 109.5
H32A C32 H32B 109.5
C31 C32 H32C 109.5
H32A C32 H32C 109.5
H32B C32 H32C 109.5
N1 C1 C2 116.0(2)
N1 C1 H1A 122.0
C2 C1 H1A 122.0
N2 C2 C1 116.5(2)
N2 C2 H2A 121.7
C1 C2 H2A 121.8
C8 C3 C4 121.2(2)
C8 C3 N1 120.4(2)
C4 C3 N1 118.4(2)
C5 C4 C3 118.4(2)
C5 C4 C9 119.9(2)
C3 C4 C9 121.4(2)
C4 C5 C6 121.1(2)
C4 C5 H5A 119.4
C6 C5 H5A 119.4
C7 C6 C5 119.9(2)
C7 C6 H6A 120.0
C5 C6 H6A 120.0
C6 C7 C8 121.3(2)
C6 C7 H7A 119.4
C8 C7 H7A 119.4
C7 C8 C3 118.0(2)
C7 C8 C12 119.1(2)
C3 C8 C12 122.9(2)
C4 C9 C10 109.0(2)
C4 C9 C11 113.6(2)
C10 C9 C11 111.4(3)
C4 C9 H9A 107.5
C10 C9 H9A 107.5
C11 C9 H9A 107.5
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C9 C11 H11A 109.5
C9 C11 H11B 109.5
H11A C11 H11B 109.5
C9 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C8 C12 C14 111.3(2)
C8 C12 C13 111.2(2)
C14 C12 C13 110.5(2)
C8 C12 H12A 107.9
C14 C12 H12A 107.9
C13 C12 H12A 107.9
C12 C13 H13A 109.5
C12 C13 H13B 109.5
H13A C13 H13B 109.5
C12 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C12 C14 H14A 109.5
C12 C14 H14B 109.5
H14A C14 H14B 109.5
C12 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C20 C15 C16 121.2(2)
C20 C15 N2 120.1(2)
C16 C15 N2 118.6(2)
C17 C16 C15 117.8(2)
C17 C16 C21 119.0(2)
C15 C16 C21 123.2(2)
C18 C17 C16 121.6(3)
C18 C17 H17A 119.2
C16 C17 H17A 119.2
C17 C18 C19 120.1(3)
C17 C18 H18A 120.0
C19 C18 H18A 120.0
C18 C19 C20 121.3(3)
C18 C19 H19A 119.3
C20 C19 H19A 119.3
C19 C20 C15 118.0(3)
C19 C20 C24 120.6(2)
C15 C20 C24 121.2(2)
C16 C21 C23 112.0(2)
C16 C21 C22 111.0(2)
C23 C21 C22 109.8(2)
C16 C21 H21A 108.0
C23 C21 H21A 108.0
C22 C21 H21A 108.0
C21 C22 H22A 109.5
C21 C22 H22B 109.5
H22A C22 H22B 109.5
C21 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C21 C23 H23A 109.5
C21 C23 H23B 109.5
H23A C23 H23B 109.5
C21 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
C20 C24 C26 112.8(3)
C20 C24 C25 110.0(2)
C26 C24 C25 110.2(3)
C20 C24 H24A 107.9
C26 C24 H24A 107.9
C25 C24 H24A 107.9
C24 C25 H25A 109.5
C24 C25 H25B 109.5
H25A C25 H25B 109.5
C24 C25 H25C 109.5
H25A C25 H25C 109.5
H25B C25 H25C 109.5
C24 C26 H26A 109.5
C24 C26 H26B 109.5
H26A C26 H26B 109.5
C24 C26 H26C 109.5
H26A C26 H26C 109.5
H26B C26 H26C 109.5
N2 Cr1 N1 80.59(8)
N2 Cr1 N3 168.26(8)
N1 Cr1 N3 87.72(8)
N2 Cr1 N4 102.18(8)
N1 Cr1 N4 173.95(8)
N3 Cr1 N4 89.57(9)
N2 Cr1 Cl2 93.30(6)
N1 Cr1 Cl2 101.24(6)
N3 Cr1 Cl2 87.90(6)
N4 Cr1 Cl2 84.06(7)
N2 Cr1 Cl1 93.62(6)
N1 Cr1 Cl1 92.03(6)
N3 Cr1 Cl1 87.83(6)
N4 Cr1 Cl1 82.46(7)
Cl2 Cr1 Cl1 165.88(3)
C1 N1 C3 117.9(2)
C1 N1 Cr1 111.36(15)
C3 N1 Cr1 130.52(15)
C2 N2 C15 114.74(19)
C2 N2 Cr1 111.55(15)
C15 N2 Cr1 132.96(15)
C27 N3 Cr1 163.3(2)
N3 C27 C28 178.6(3)
C27 C28 H28A 109.5
C27 C28 H28B 109.5
H28A C28 H28B 109.5
C27 C28 H28C 109.5
H28A C28 H28C 109.5
H28B C28 H28C 109.5
C29 N4 Cr1 168.1(2)
N4 C29 C30 177.9(3)
C29 C30 H30A 109.5
C29 C30 H30B 109.5
H30A C30 H30B 109.5
C29 C30 H30C 109.5
H30A C30 H30C 109.5
H30B C30 H30C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N5 C31 1.115(6)
C31 C32 1.441(7)
C32 H32A 0.9800
C32 H32B 0.9800
C32 H32C 0.9800
C1 N1 1.331(3)
C1 C2 1.390(3)
C1 H1A 0.9500
C2 N2 1.338(3)
C2 H2A 0.9500
C3 C8 1.409(3)
C3 C4 1.411(3)
C3 N1 1.443(3)
C4 C5 1.384(3)
C4 C9 1.519(3)
C5 C6 1.392(4)
C5 H5A 0.9500
C6 C7 1.379(4)
C6 H6A 0.9500
C7 C8 1.399(4)
C7 H7A 0.9500
C8 C12 1.511(4)
C9 C10 1.529(4)
C9 C11 1.530(4)
C9 H9A 1.0000
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 C14 1.528(4)
C12 C13 1.530(4)
C12 H12A 1.0000
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C14 H14A 0.9800
C14 H14B 0.9800
C14 H14C 0.9800
C15 C20 1.406(3)
C15 C16 1.417(3)
C15 N2 1.441(3)
C16 C17 1.391(4)
C16 C21 1.519(4)
C17 C18 1.376(4)
C17 H17A 0.9500
C18 C19 1.379(4)
C18 H18A 0.9500
C19 C20 1.397(4)
C19 H19A 0.9500
C20 C24 1.512(4)
C21 C23 1.533(4)
C21 C22 1.537(4)
C21 H21A 1.0000
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C23 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
C24 C26 1.528(4)
C24 C25 1.534(4)
C24 H24A 1.0000
C25 H25A 0.9800
C25 H25B 0.9800
C25 H25C 0.9800
C26 H26A 0.9800
C26 H26B 0.9800
C26 H26C 0.9800
Cl1 Cr1 2.3382(7)
Cl2 Cr1 2.3029(7)
Cr1 N2 1.9806(19)
Cr1 N1 1.995(2)
Cr1 N3 2.099(2)
Cr1 N4 2.128(2)
N3 C27 1.127(3)
C27 C28 1.450(4)
C28 H28A 0.9800
C28 H28B 0.9800
C28 H28C 0.9800
N4 C29 1.128(4)
C29 C30 1.465(4)
C30 H30A 0.9800
C30 H30B 0.9800
C30 H30C 0.9800