#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318358.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_4318358
loop_
_publ_author_name
'Yasunori Tsukahara'
'Takayuki Kamatani'
'Atsushi Iino'
'Takayoshi Suzuki'
'Sumio Kaizaki'
_publ_section_title
;
 Synthesis, Magnetic Properties, and Electronic Spectra of
 Bis(β-diketonato)chromium(III) and Nickel(II) Complexes with a Chelated
 Imino Nitroxide Radical: X-ray Structures of [Cr(acaMe)2(IM2py)]PF6 and
 [Ni(acac)2(IM2py)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4363
_journal_page_last               4370
_journal_paper_doi               10.1021/ic011282m
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C24 H34 Cr N3 O5 1+, F6 P 1-'
_chemical_formula_sum            'C24 H34 Cr F6 N3 O5 P'
_chemical_formula_weight         641.51
_chemical_name_common            '[Cr(acaMe)2(IM2py)]PF₆'
_chemical_name_systematic
;
Bis(3-Methyl-pentane-2,4-dionato)(2-(2-pyridyl)-4,4,5,5-tetramethyl
imidazoline-1-oxy)chromium(III) Hexafluorophosphate
;
_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                 94.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7128(4)
_cell_length_b                   15.7194(5)
_cell_length_c                   17.1131(6)
_cell_measurement_reflns_used    21360
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     2873.05(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'ORTEP in teXsan Ver. 1.11'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11176
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                3798
_reflns_number_total             6498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic011282m_1.cif
_cod_data_source_block           acaMeIM
_cod_database_code               4318358
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_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 0.08128(6) 0.44029(5) 0.23540(3) 0.0431(2) Uani 1 1 d . . .
P P 0.47230(13) 0.77281(11) 0.10742(7) 0.0687(4) Uani 1 1 d . . .
F1 F 0.3918(4) 0.7719(3) 0.1803(2) 0.1153(16) Uani 1 1 d . . .
F2 F 0.4007(5) 0.8562(4) 0.0788(3) 0.149(2) Uani 1 1 d . . .
F3 F 0.3775(7) 0.7252(6) 0.0586(5) 0.223(4) Uani 1 1 d . . .
F4 F 0.5712(5) 0.8326(5) 0.1567(4) 0.171(2) Uani 1 1 d . . .
F5 F 0.5528(5) 0.6979(4) 0.1418(3) 0.143(2) Uani 1 1 d . . .
F6 F 0.5596(5) 0.7821(4) 0.0382(3) 0.158(2) Uani 1 1 d . . .
O1 O 0.2343(4) 0.4095(3) 0.52914(19) 0.0777(11) Uani 1 1 d . . .
O21 O 0.0952(3) 0.5034(2) 0.13967(15) 0.0514(7) Uani 1 1 d . . .
O22 O 0.2054(3) 0.36051(19) 0.20276(16) 0.0473(7) Uani 1 1 d . . .
O41 O -0.0512(3) 0.3702(2) 0.18777(16) 0.0523(8) Uani 1 1 d . . .
O42 O -0.0426(3) 0.5222(2) 0.26555(16) 0.0555(8) Uani 1 1 d . . .
N1 N 0.0867(3) 0.3873(2) 0.34441(18) 0.0452(8) Uani 1 1 d . . .
N2 N 0.1660(4) 0.3877(3) 0.46881(19) 0.0536(9) Uani 1 1 d . . .
N3 N 0.2271(3) 0.5114(2) 0.29557(18) 0.0454(8) Uani 1 1 d . . .
C1 C 0.1700(4) 0.4223(3) 0.3944(2) 0.0435(9) Uani 1 1 d . . .
C2 C 0.0257(4) 0.3144(3) 0.3824(3) 0.0557(12) Uani 1 1 d . . .
C3 C 0.0567(5) 0.3289(4) 0.4704(3) 0.0680(14) Uani 1 1 d . . .
C4 C -0.1058(6) 0.2994(6) 0.3553(4) 0.103(3) Uani 1 1 d . . .
H4A H -0.1528 0.3518 0.3587 0.115 Uiso 1 1 calc R . .
H4B H -0.1407 0.2563 0.3878 0.115 Uiso 1 1 calc R . .
H4C H -0.1110 0.2800 0.3013 0.115 Uiso 1 1 calc R . .
C5 C 0.1040(7) 0.2350(4) 0.3572(4) 0.091(2) Uani 1 1 d . . .
H5A H 0.0649 0.1831 0.3739 0.108 Uiso 1 1 calc R . .
H5B H 0.1886 0.2386 0.3817 0.108 Uiso 1 1 calc R . .
H5C H 0.1065 0.2346 0.3007 0.108 Uiso 1 1 calc R . .
C6 C -0.0518(7) 0.3865(5) 0.5036(5) 0.102(2) Uani 1 1 d . . .
H6A H -0.0201 0.4135 0.5522 0.121 Uiso 1 1 calc R . .
H6B H -0.1229 0.3508 0.5134 0.121 Uiso 1 1 calc R . .
H6C H -0.0778 0.4298 0.4654 0.121 Uiso 1 1 calc R . .
C7 C 0.0791(8) 0.2586(5) 0.5248(4) 0.101(2) Uani 1 1 d . . .
H7A H 0.0040 0.2241 0.5250 0.124 Uiso 1 1 calc R . .
H7B H 0.1005 0.2807 0.5770 0.124 Uiso 1 1 calc R . .
H7C H 0.1475 0.2241 0.5086 0.124 Uiso 1 1 calc R . .
C8 C 0.2525(4) 0.4897(3) 0.3726(2) 0.0450(10) Uani 1 1 d . . .
C9 C 0.3456(4) 0.5292(3) 0.4189(2) 0.0546(11) Uani 1 1 d . . .
H9 H 0.3594 0.5141 0.4721 0.065 Uiso 1 1 calc R . .
C10 C 0.4188(5) 0.5905(4) 0.3881(3) 0.0617(13) Uani 1 1 d . . .
H10 H 0.4832 0.6175 0.4194 0.073 Uiso 1 1 calc R . .
C11 C 0.3950(4) 0.6119(3) 0.3090(3) 0.0550(11) Uani 1 1 d . . .
H11 H 0.4444 0.6526 0.2855 0.066 Uiso 1 1 calc R . .
C12 C 0.2972(4) 0.5719(3) 0.2661(2) 0.0528(11) Uani 1 1 d . . .
H12 H 0.2791 0.5881 0.2135 0.065 Uiso 1 1 calc R . .
C21 C 0.1538(6) 0.5555(4) 0.0206(3) 0.0710(15) Uani 1 1 d . . .
H13A H 0.2249 0.5938 0.0223 0.087 Uiso 1 1 calc R . .
H13B H 0.0779 0.5878 0.0261 0.087 Uiso 1 1 calc R . .
H13C H 0.1471 0.5254 -0.0290 0.087 Uiso 1 1 calc R . .
C22 C 0.1720(4) 0.4919(3) 0.0872(2) 0.0484(10) Uani 1 1 d . . .
C23 C 0.2649(4) 0.4304(3) 0.0879(2) 0.0514(11) Uani 1 1 d . . .
C24 C 0.2753(4) 0.3662(3) 0.1453(2) 0.0450(9) Uani 1 1 d . . .
C25 C 0.3717(4) 0.2962(3) 0.1445(3) 0.0595(12) Uani 1 1 d . . .
H17A H 0.3452 0.2547 0.1046 0.071 Uiso 1 1 calc R . .
H17B H 0.3803 0.2687 0.1953 0.071 Uiso 1 1 calc R . .
H17C H 0.4516 0.3202 0.1329 0.071 Uiso 1 1 calc R . .
C26 C 0.3532(6) 0.4325(5) 0.0232(4) 0.091(2) Uani 1 1 d . . .
H18A H 0.4193 0.3910 0.0342 0.109 Uiso 1 1 calc R . .
H18B H 0.3896 0.4888 0.0204 0.109 Uiso 1 1 calc R . .
H18C H 0.3075 0.4189 -0.0263 0.109 Uiso 1 1 calc R . .
C41 C -0.2456(5) 0.3146(4) 0.1419(3) 0.0708(15) Uani 1 1 d . . .
H19A H -0.3013 0.3368 0.0994 0.086 Uiso 1 1 calc R . .
H19B H -0.2945 0.2878 0.1805 0.086 Uiso 1 1 calc R . .
H19C H -0.1897 0.2730 0.1215 0.086 Uiso 1 1 calc R . .
C42 C -0.1709(4) 0.3853(3) 0.1793(2) 0.0532(11) Uani 1 1 d . . .
C43 C -0.2288(4) 0.4589(3) 0.2045(3) 0.0549(12) Uani 1 1 d . . .
C44 C -0.1627(4) 0.5223(3) 0.2471(2) 0.0531(11) Uani 1 1 d . . .
C45 C -0.2306(5) 0.5987(4) 0.2787(3) 0.0781(17) Uani 1 1 d . . .
H23A H -0.2853 0.5798 0.3178 0.090 Uiso 1 1 calc R . .
H23B H -0.2800 0.6263 0.2361 0.090 Uiso 1 1 calc R . .
H23C H -0.1698 0.6386 0.3023 0.090 Uiso 1 1 calc R . .
C46 C -0.3728(5) 0.4678(4) 0.1887(4) 0.0777(16) Uani 1 1 d . . .
H24A H -0.3942 0.5273 0.1808 0.093 Uiso 1 1 calc R . .
H24B H -0.4136 0.4460 0.2332 0.093 Uiso 1 1 calc R . .
H24C H -0.4005 0.4357 0.1421 0.093 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
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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
O41 Cr O21 92.16(13) . . ?
O41 Cr O22 90.43(13) . . ?
O21 Cr O22 89.31(12) . . ?
O41 Cr O42 89.74(13) . . ?
O21 Cr O42 89.10(13) . . ?
O22 Cr O42 178.40(13) . . ?
O41 Cr N1 96.93(14) . . ?
O21 Cr N1 170.85(14) . . ?
O22 Cr N1 91.60(13) . . ?
O42 Cr N1 89.96(13) . . ?
O41 Cr N3 175.60(13) . . ?
O21 Cr N3 92.21(13) . . ?
O22 Cr N3 89.16(13) . . ?
O42 Cr N3 90.80(13) . . ?
N1 Cr N3 78.70(14) . . ?
F3 P F5 99.7(5) . . ?
F3 P F1 92.8(4) . . ?
F5 P F1 90.9(2) . . ?
F3 P F6 92.5(4) . . ?
F5 P F6 90.6(3) . . ?
F1 P F6 174.1(4) . . ?
F3 P F2 87.1(5) . . ?
F5 P F2 173.2(4) . . ?
F1 P F2 88.3(2) . . ?
F6 P F2 89.5(3) . . ?
F3 P F4 174.8(5) . . ?
F5 P F4 85.4(4) . . ?
F1 P F4 88.2(3) . . ?
F6 P F4 86.3(4) . . ?
F2 P F4 87.8(4) . . ?
C22 O21 Cr 128.4(3) . . ?
C24 O22 Cr 129.0(3) . . ?
C42 O41 Cr 129.1(3) . . ?
C44 O42 Cr 128.2(3) . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 Cr 113.3(3) . . ?
C2 N1 Cr 136.9(3) . . ?
O1 N2 C1 125.8(4) . . ?
O1 N2 C3 123.8(4) . . ?
C1 N2 C3 109.9(3) . . ?
C12 N3 C8 117.8(4) . . ?
C12 N3 Cr 127.3(3) . . ?
C8 N3 Cr 114.8(3) . . ?
N1 C1 N2 111.5(4) . . ?
N1 C1 C8 122.6(3) . . ?
N2 C1 C8 125.9(4) . . ?
C4 C2 N1 115.3(4) . . ?
C4 C2 C3 117.6(5) . . ?
N1 C2 C3 104.1(4) . . ?
C4 C2 C5 107.7(6) . . ?
N1 C2 C5 103.2(4) . . ?
C3 C2 C5 107.8(5) . . ?
C7 C3 N2 113.1(5) . . ?
C7 C3 C2 121.8(5) . . ?
N2 C3 C2 100.6(3) . . ?
C7 C3 C6 106.8(5) . . ?
N2 C3 C6 104.3(5) . . ?
C2 C3 C6 108.9(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 121.6(4) . . ?
N3 C8 C1 110.5(3) . . ?
C9 C8 C1 127.8(4) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N3 C12 C11 123.3(4) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C22 C21 H13A 109.5 . . ?
C22 C21 H13B 109.5 . . ?
H13A C21 H13B 109.5 . . ?
C22 C21 H13C 109.5 . . ?
H13A C21 H13C 109.5 . . ?
H13B C21 H13C 109.5 . . ?
O21 C22 C23 126.4(4) . . ?
O21 C22 C21 112.5(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 C26 118.0(4) . . ?
C24 C23 C26 120.4(5) . . ?
O22 C24 C23 124.4(4) . . ?
O22 C24 C25 113.4(4) . . ?
C23 C24 C25 122.3(4) . . ?
C24 C25 H17A 109.5 . . ?
C24 C25 H17B 109.5 . . ?
H17A C25 H17B 109.5 . . ?
C24 C25 H17C 109.5 . . ?
H17A C25 H17C 109.5 . . ?
H17B C25 H17C 109.5 . . ?
C23 C26 H18A 109.5 . . ?
C23 C26 H18B 109.5 . . ?
H18A C26 H18B 109.5 . . ?
C23 C26 H18C 109.5 . . ?
H18A C26 H18C 109.5 . . ?
H18B C26 H18C 109.5 . . ?
C42 C41 H19A 109.5 . . ?
C42 C41 H19B 109.5 . . ?
H19A C41 H19B 109.5 . . ?
C42 C41 H19C 109.5 . . ?
H19A C41 H19C 109.5 . . ?
H19B C41 H19C 109.5 . . ?
O41 C42 C43 125.0(4) . . ?
O41 C42 C41 113.9(5) . . ?
C43 C42 C41 121.0(4) . . ?
C44 C43 C42 122.3(4) . . ?
C44 C43 C46 118.9(5) . . ?
C42 C43 C46 118.7(5) . . ?
O42 C44 C43 125.3(4) . . ?
O42 C44 C45 113.9(4) . . ?
C43 C44 C45 120.8(4) . . ?
C44 C45 H23A 109.5 . . ?
C44 C45 H23B 109.5 . . ?
H23A C45 H23B 109.5 . . ?
C44 C45 H23C 109.5 . . ?
H23A C45 H23C 109.5 . . ?
H23B C45 H23C 109.5 . . ?
C43 C46 H24A 109.5 . . ?
C43 C46 H24B 109.5 . . ?
H24A C46 H24B 109.5 . . ?
C43 C46 H24C 109.5 . . ?
H24A C46 H24C 109.5 . . ?
H24B C46 H24C 109.5 . . ?
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 O41 1.927(3) . ?
Cr O21 1.931(3) . ?
Cr O22 1.941(3) . ?
Cr O42 1.947(3) . ?
Cr N1 2.040(3) . ?
Cr N3 2.121(4) . ?
P F3 1.469(6) . ?
P F5 1.548(4) . ?
P F1 1.570(4) . ?
P F6 1.573(4) . ?
P F2 1.577(5) . ?
P F4 1.605(6) . ?
O1 N2 1.265(5) . ?
O21 C22 1.278(5) . ?
O22 C24 1.286(4) . ?
O41 C42 1.300(5) . ?
O42 C44 1.301(5) . ?
N1 C1 1.308(5) . ?
N1 C2 1.493(6) . ?
N2 C1 1.388(5) . ?
N2 C3 1.493(6) . ?
N3 C12 1.335(6) . ?
N3 C8 1.369(5) . ?
C1 C8 1.447(6) . ?
C2 C4 1.468(7) . ?
C2 C3 1.534(7) . ?
C2 C5 1.582(8) . ?
C3 C7 1.452(8) . ?
C3 C6 1.612(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.373(6) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.400(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C21 C22 1.516(6) . ?
C21 H13A 0.9700 . ?
C21 H13B 0.9700 . ?
C21 H13C 0.9700 . ?
C22 C23 1.387(7) . ?
C23 C24 1.407(6) . ?
C23 C26 1.511(6) . ?
C24 C25 1.509(6) . ?
C25 H17A 0.9700 . ?
C25 H17B 0.9700 . ?
C25 H17C 0.9700 . ?
C26 H18A 0.9700 . ?
C26 H18B 0.9700 . ?
C26 H18C 0.9700 . ?
C41 C42 1.485(7) . ?
C41 H19A 0.9700 . ?
C41 H19B 0.9700 . ?
C41 H19C 0.9700 . ?
C42 C43 1.396(7) . ?
C43 C44 1.395(7) . ?
C43 C46 1.552(6) . ?
C44 C45 1.525(7) . ?
C45 H23A 0.9700 . ?
C45 H23B 0.9700 . ?
C45 H23C 0.9700 . ?
C46 H24A 0.9700 . ?
C46 H24B 0.9700 . ?
C46 H24C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 Cr O21 C22 -96.8(4) . . . . ?
O22 Cr O21 C22 -6.4(4) . . . . ?
O42 Cr O21 C22 173.5(4) . . . . ?
N1 Cr O21 C22 89.4(9) . . . . ?
N3 Cr O21 C22 82.8(4) . . . . ?
O41 Cr O22 C24 102.3(3) . . . . ?
O21 Cr O22 C24 10.1(3) . . . . ?
O42 Cr O22 C24 6(5) . . . . ?
N1 Cr O22 C24 -160.8(4) . . . . ?
N3 Cr O22 C24 -82.1(4) . . . . ?
O21 Cr O41 C42 -84.7(3) . . . . ?
O22 Cr O41 C42 -174.0(3) . . . . ?
O42 Cr O41 C42 4.4(4) . . . . ?
N1 Cr O41 C42 94.3(4) . . . . ?
N3 Cr O41 C42 101.3(18) . . . . ?
O41 Cr O42 C44 -6.3(4) . . . . ?
O21 Cr O42 C44 85.9(4) . . . . ?
O22 Cr O42 C44 90(5) . . . . ?
N1 Cr O42 C44 -103.2(4) . . . . ?
N3 Cr O42 C44 178.1(4) . . . . ?
O41 Cr N1 C1 -179.3(3) . . . . ?
O21 Cr N1 C1 -5.5(10) . . . . ?
O22 Cr N1 C1 90.1(3) . . . . ?
O42 Cr N1 C1 -89.6(3) . . . . ?
N3 Cr N1 C1 1.3(3) . . . . ?
O41 Cr N1 C2 5.5(4) . . . . ?
O21 Cr N1 C2 179.3(7) . . . . ?
O22 Cr N1 C2 -85.1(4) . . . . ?
O42 Cr N1 C2 95.2(4) . . . . ?
N3 Cr N1 C2 -173.9(4) . . . . ?
O41 Cr N3 C12 170.5(16) . . . . ?
O21 Cr N3 C12 -3.4(4) . . . . ?
O22 Cr N3 C12 85.8(4) . . . . ?
O42 Cr N3 C12 -92.6(4) . . . . ?
N1 Cr N3 C12 177.6(4) . . . . ?
O41 Cr N3 C8 -7.4(19) . . . . ?
O21 Cr N3 C8 178.7(3) . . . . ?
O22 Cr N3 C8 -92.1(3) . . . . ?
O42 Cr N3 C8 89.5(3) . . . . ?
N1 Cr N3 C8 -0.3(3) . . . . ?
C2 N1 C1 N2 -6.9(5) . . . . ?
Cr N1 C1 N2 176.6(3) . . . . ?
C2 N1 C1 C8 174.3(4) . . . . ?
Cr N1 C1 C8 -2.2(5) . . . . ?
O1 N2 C1 N1 -179.2(5) . . . . ?
C3 N2 C1 N1 -7.0(5) . . . . ?
O1 N2 C1 C8 -0.4(7) . . . . ?
C3 N2 C1 C8 171.8(4) . . . . ?
C1 N1 C2 C4 147.7(5) . . . . ?
Cr N1 C2 C4 -37.0(7) . . . . ?
C1 N1 C2 C3 17.3(5) . . . . ?
Cr N1 C2 C3 -167.4(3) . . . . ?
C1 N1 C2 C5 -95.2(5) . . . . ?
Cr N1 C2 C5 80.1(5) . . . . ?
O1 N2 C3 C7 -39.3(8) . . . . ?
C1 N2 C3 C7 148.4(5) . . . . ?
O1 N2 C3 C2 -170.9(5) . . . . ?
C1 N2 C3 C2 16.8(5) . . . . ?
O1 N2 C3 C6 76.4(6) . . . . ?
C1 N2 C3 C6 -96.0(5) . . . . ?
C4 C2 C3 C7 85.6(8) . . . . ?
N1 C2 C3 C7 -145.4(6) . . . . ?
C5 C2 C3 C7 -36.3(7) . . . . ?
C4 C2 C3 N2 -148.5(5) . . . . ?
N1 C2 C3 N2 -19.5(5) . . . . ?
C5 C2 C3 N2 89.6(5) . . . . ?
C4 C2 C3 C6 -39.3(7) . . . . ?
N1 C2 C3 C6 89.7(5) . . . . ?
C5 C2 C3 C6 -161.1(5) . . . . ?
C12 N3 C8 C9 0.9(6) . . . . ?
Cr N3 C8 C9 179.0(4) . . . . ?
C12 N3 C8 C1 -178.8(4) . . . . ?
Cr N3 C8 C1 -0.7(4) . . . . ?
N1 C1 C8 N3 2.0(6) . . . . ?
N2 C1 C8 N3 -176.7(4) . . . . ?
N1 C1 C8 C9 -177.7(5) . . . . ?
N2 C1 C8 C9 3.6(7) . . . . ?
N3 C8 C9 C10 -1.9(7) . . . . ?
C1 C8 C9 C10 177.8(5) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C8 N3 C12 C11 1.4(7) . . . . ?
Cr N3 C12 C11 -176.5(4) . . . . ?
C10 C11 C12 N3 -2.7(8) . . . . ?
Cr O21 C22 C23 -0.4(7) . . . . ?
Cr O21 C22 C21 -179.5(3) . . . . ?
O21 C22 C23 C24 7.0(7) . . . . ?
C21 C22 C23 C24 -173.9(4) . . . . ?
O21 C22 C23 C26 -174.9(5) . . . . ?
C21 C22 C23 C26 4.2(7) . . . . ?
Cr O22 C24 C23 -7.2(6) . . . . ?
Cr O22 C24 C25 172.9(3) . . . . ?
C22 C23 C24 O22 -3.0(7) . . . . ?
C26 C23 C24 O22 178.9(5) . . . . ?
C22 C23 C24 C25 176.8(4) . . . . ?
C26 C23 C24 C25 -1.2(7) . . . . ?
Cr O41 C42 C43 -0.1(6) . . . . ?
Cr O41 C42 C41 -177.9(3) . . . . ?
O41 C42 C43 C44 -4.6(7) . . . . ?
C41 C42 C43 C44 173.1(4) . . . . ?
O41 C42 C43 C46 179.0(4) . . . . ?
C41 C42 C43 C46 -3.3(6) . . . . ?
Cr O42 C44 C43 4.0(6) . . . . ?
Cr O42 C44 C45 -177.8(3) . . . . ?
C42 C43 C44 O42 2.5(7) . . . . ?
C46 C43 C44 O42 178.9(4) . . . . ?
C42 C43 C44 C45 -175.6(4) . . . . ?
C46 C43 C44 C45 0.8(7) . . . . ?
