#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010810.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_7010810
loop_
_publ_author_name
'Yasunori Tsukahara'
'Atsushi Iino'
'Takafumi Yoshida'
'Takayoshi Suzuki'
'Sumio Kaizaki'
_publ_section_title
;
 Synthesis, magnetic properties, and electronic spectra of mixed ligand
 bis(β-diketonato)chromium(III) complexes with a chelated nitronyl
 nitroxide radical: X-ray structure of [Cr(dpm)2(NIT2py)]PF6
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              181
_journal_page_last               187
_journal_paper_doi               10.1039/b104092h
_journal_year                    2002
_chemical_formula_moiety         '(Cr (C11 H19 O2)2 (C12 H16 N3 O2)) (F6 P)'
_chemical_formula_sum            'C34 H54 Cr F6 N3 O6 P'
_chemical_formula_weight         797.77
_chemical_melting_point          ?
_chemical_name_common            '[Cr(dpm)₂(NIT2-py)]PF₆'
_chemical_name_systematic
; 
Bis(2,2,6,6-tetramethylhepta-3,5-dionato)(2-(2'-(pyridyl)-4,4,5,5-tetramethyl-
4,5-dihydro-1H-imidazolyl-3-oxide-1-oxyl)chromium(III) Hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 137.029(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.940(4)
_cell_length_b                   31.191(12)
_cell_length_c                   13.960(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.6
_cell_volume                     4137(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_molecular_graphics    'ORTEP in teXsan Ver. 1.10'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.3907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.3712
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                2121
_reflns_number_total             9464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b104092h.txt
_cod_data_source_block           CrdbmNIT2py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4137(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               7010810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 0.85863(12) 0.38277(4) 0.10127(12) 0.0534(4) Uani 1 1 d . . .
P P 0.7876(3) 0.32641(10) 0.6482(3) 0.0948(9) Uani 1 1 d . . .
F1 F 0.7163(15) 0.3652(4) 0.5594(12) 0.265(6) Uani 1 1 d . . .
F2 F 0.8303(9) 0.3516(3) 0.7710(8) 0.182(3) Uani 1 1 d . . .
F3 F 0.6556(8) 0.3140(3) 0.6061(11) 0.233(5) Uani 1 1 d . . .
F4 F 0.9228(13) 0.3379(4) 0.6978(14) 0.262(6) Uani 1 1 d . . .
F5 F 0.7583(15) 0.3012(3) 0.5400(11) 0.280(6) Uani 1 1 d . . .
F6 F 0.8605(10) 0.2880(3) 0.7464(10) 0.206(4) Uani 1 1 d . . .
O1 O 1.0112(5) 0.37843(17) 0.1185(5) 0.0618(14) Uani 1 1 d . . .
O2 O 1.0737(7) 0.2355(2) 0.0883(8) 0.118(3) Uani 1 1 d . . .
O21 O 0.7119(5) 0.38722(17) 0.0891(5) 0.0641(14) Uani 1 1 d . . .
O22 O 0.9785(5) 0.35418(15) 0.2822(5) 0.0563(13) Uani 1 1 d . . .
O41 O 0.9371(5) 0.43716(16) 0.1977(5) 0.0700(15) Uani 1 1 d . . .
O42 O 0.7363(5) 0.41181(16) -0.0781(5) 0.0615(14) Uani 1 1 d . . .
N1 N 1.0655(6) 0.3421(2) 0.1331(6) 0.0569(16) Uani 1 1 d . . .
N2 N 1.0935(7) 0.2745(2) 0.1177(8) 0.078(2) Uani 1 1 d . . .
N3 N 0.7799(6) 0.32485(18) -0.0094(6) 0.0513(15) Uani 1 1 d . . .
C1 C 0.9988(8) 0.3047(3) 0.0779(8) 0.056(2) Uani 1 1 d . . .
C2 C 1.2099(7) 0.3407(3) 0.1962(9) 0.072(2) Uani 1 1 d . . .
C3 C 1.2429(9) 0.2923(3) 0.2268(10) 0.083(3) Uani 1 1 d . . .
C4 C 1.1943(10) 0.3578(4) 0.0840(11) 0.125(4) Uani 1 1 d . . .
H4A H 1.2851 0.3590 0.1203 0.153 Uiso 1 1 calc R . .
H4B H 1.1540 0.3860 0.0566 0.153 Uiso 1 1 calc R . .
H4C H 1.1340 0.3391 0.0039 0.153 Uiso 1 1 calc R . .
C5 C 1.3044(9) 0.3693(3) 0.3255(10) 0.101(3) Uani 1 1 d . . .
H5A H 1.3058 0.3590 0.3913 0.124 Uiso 1 1 calc R . .
H5B H 1.2689 0.3982 0.2985 0.124 Uiso 1 1 calc R . .
H5C H 1.3981 0.3689 0.3683 0.124 Uiso 1 1 calc R . .
C6 C 1.3253(10) 0.2739(4) 0.2039(12) 0.126(4) Uani 1 1 d . . .
H6A H 1.3196 0.2432 0.2013 0.146 Uiso 1 1 calc R . .
H6B H 1.4219 0.2826 0.2795 0.146 Uiso 1 1 calc R . .
H6C H 1.2865 0.2842 0.1165 0.146 Uiso 1 1 calc R . .
C7 C 1.3062(10) 0.2777(3) 0.3672(10) 0.108(3) Uani 1 1 d . . .
H7A H 1.2471 0.2869 0.3759 0.129 Uiso 1 1 calc R . .
H7B H 1.3982 0.2901 0.4417 0.129 Uiso 1 1 calc R . .
H7C H 1.3135 0.2470 0.3729 0.129 Uiso 1 1 calc R . .
C8 C 0.8516(8) 0.2960(2) -0.0092(7) 0.0484(18) Uani 1 1 d . . .
C9 C 0.7854(9) 0.2596(3) -0.0931(9) 0.072(2) Uani 1 1 d . . .
H9 H 0.8365 0.2398 -0.0914 0.091 Uiso 1 1 calc R . .
C10 C 0.6460(11) 0.2529(3) -0.1777(10) 0.085(3) Uani 1 1 d . . .
H10 H 0.6009 0.2287 -0.2350 0.104 Uiso 1 1 calc R . .
C11 C 0.5742(9) 0.2820(3) -0.1771(9) 0.081(3) Uani 1 1 d . . .
H11 H 0.4793 0.2779 -0.2326 0.103 Uiso 1 1 calc R . .
C12 C 0.6436(9) 0.3171(3) -0.0938(9) 0.077(2) Uani 1 1 d . . .
H12 H 0.5928 0.3371 -0.0956 0.093 Uiso 1 1 calc R . .
C21 C 0.5937(9) 0.3984(3) 0.1488(10) 0.079(3) Uani 1 1 d . . .
C22 C 0.7241(8) 0.3845(3) 0.1880(9) 0.063(2) Uani 1 1 d . . .
C23 C 0.8474(8) 0.3720(2) 0.3238(8) 0.069(2) Uani 1 1 d . . .
H23 H 0.8492 0.3730 0.3917 0.085 Uiso 1 1 calc R . .
C24 C 0.9671(8) 0.3583(2) 0.3650(8) 0.0544(19) Uani 1 1 d . . .
C25 C 1.0977(8) 0.3466(3) 0.5162(8) 0.071(2) Uani 1 1 d . . .
C26 C 0.4717(11) 0.3717(5) 0.0242(15) 0.177(7) Uani 1 1 d . . .
H26A H 0.3857 0.3824 -0.0119 0.197 Uiso 1 1 calc R . .
H26B H 0.4849 0.3424 0.0529 0.197 Uiso 1 1 calc R . .
H26C H 0.4672 0.3733 -0.0478 0.197 Uiso 1 1 calc R . .
C27 C 0.6038(13) 0.3943(6) 0.2599(14) 0.208(9) Uani 1 1 d . . .
H27A H 0.5203 0.4056 0.2280 0.246 Uiso 1 1 calc R . .
H27B H 0.6844 0.4099 0.3413 0.246 Uiso 1 1 calc R . .
H27C H 0.6135 0.3646 0.2837 0.246 Uiso 1 1 calc R . .
C28 C 0.5596(15) 0.4443(4) 0.0999(17) 0.185(7) Uani 1 1 d . . .
H28A H 0.6078 0.4630 0.1789 0.219 Uiso 1 1 calc R . .
H28B H 0.4600 0.4488 0.0324 0.219 Uiso 1 1 calc R . .
H28C H 0.5893 0.4504 0.0573 0.219 Uiso 1 1 calc R . .
C29 C 1.1304(17) 0.3009(5) 0.5223(15) 0.249(11) Uani 1 1 d . . .
H29A H 1.0443 0.2851 0.4528 0.261 Uiso 1 1 calc R . .
H29B H 1.1835 0.2897 0.6139 0.261 Uiso 1 1 calc R . .
H29C H 1.1845 0.2983 0.5041 0.261 Uiso 1 1 calc R . .
C30 C 1.0812(12) 0.3483(6) 0.6085(11) 0.225(10) Uani 1 1 d . . .
H30A H 1.0876 0.3775 0.6345 0.263 Uiso 1 1 calc R . .
H30B H 1.1541 0.3316 0.6915 0.263 Uiso 1 1 calc R . .
H30C H 0.9910 0.3368 0.5600 0.263 Uiso 1 1 calc R . .
C31 C 1.2136(13) 0.3700(6) 0.5658(12) 0.282(14) Uani 1 1 d . . .
H31A H 1.2992 0.3554 0.6448 0.347 Uiso 1 1 calc R . .
H31B H 1.2138 0.3981 0.5941 0.347 Uiso 1 1 calc R . .
H31C H 1.2067 0.3725 0.4924 0.347 Uiso 1 1 calc R . .
C41 C 0.9772(11) 0.5107(3) 0.2515(10) 0.098(3) Uani 1 1 d . . .
C42 C 0.8988(8) 0.4744(2) 0.1454(9) 0.061(2) Uani 1 1 d . . .
C43 C 0.7917(8) 0.4824(3) 0.0020(8) 0.070(2) Uani 1 1 d . . .
H43 H 0.7692 0.5109 -0.0263 0.083 Uiso 1 1 calc R . .
C44 C 0.7155(7) 0.4516(3) -0.1025(8) 0.059(2) Uani 1 1 d . . .
C45 C 0.6010(11) 0.4633(3) -0.2551(9) 0.089(3) Uani 1 1 d . . .
C46 C 0.950(3) 0.5069(6) 0.335(2) 0.305(16) Uani 1 1 d . . .
H46A H 0.9932 0.5304 0.3996 0.325 Uiso 1 1 calc R . .
H46B H 0.9877 0.4804 0.3856 0.325 Uiso 1 1 calc R . .
H46C H 0.8499 0.5075 0.2730 0.325 Uiso 1 1 calc R . .
C47 C 1.1266(14) 0.5022(5) 0.3553(18) 0.278(14) Uani 1 1 d . . .
H47A H 1.1430 0.4721 0.3764 0.258 Uiso 1 1 calc R . .
H47B H 1.1744 0.5181 0.4394 0.258 Uiso 1 1 calc R . .
H47C H 1.1615 0.5108 0.3192 0.258 Uiso 1 1 calc R . .
C48 C 0.9366(14) 0.5540(3) 0.1940(12) 0.162(6) Uani 1 1 d . . .
H48A H 0.9937 0.5744 0.2695 0.185 Uiso 1 1 calc R . .
H48B H 0.8393 0.5586 0.1385 0.185 Uiso 1 1 calc R . .
H48C H 0.9500 0.5575 0.1361 0.185 Uiso 1 1 calc R . .
C49 C 0.4652(13) 0.4569(8) -0.2913(16) 0.279(13) Uani 1 1 d . . .
H49A H 0.4697 0.4755 -0.2333 0.295 Uiso 1 1 calc R . .
H49B H 0.4599 0.4277 -0.2743 0.295 Uiso 1 1 calc R . .
H49C H 0.3834 0.4638 -0.3884 0.295 Uiso 1 1 calc R . .
C50 C 0.587(2) 0.4331(5) -0.3400(11) 0.287(14) Uani 1 1 d . . .
H50A H 0.5682 0.4054 -0.3275 0.316 Uiso 1 1 calc R . .
H50B H 0.6733 0.4321 -0.3133 0.316 Uiso 1 1 calc R . .
H50C H 0.5114 0.4415 -0.4368 0.316 Uiso 1 1 calc R . .
C51 C 0.5864(13) 0.5088(3) -0.2904(11) 0.157(5) Uani 1 1 d . . .
H51A H 0.5715 0.5251 -0.2440 0.177 Uiso 1 1 calc R . .
H51B H 0.5076 0.5124 -0.3902 0.177 Uiso 1 1 calc R . .
H51C H 0.6706 0.5185 -0.2601 0.177 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'
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'
O O 0.0106 0.0060 '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'
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'
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
O21 Cr O41 91.2(2) . . ?
O21 Cr O42 88.8(2) . . ?
O41 Cr O42 90.3(2) . . ?
O21 Cr O22 89.7(2) . . ?
O41 Cr O22 89.3(2) . . ?
O42 Cr O22 178.4(2) . . ?
O21 Cr O1 178.6(2) . . ?
O41 Cr O1 88.0(2) . . ?
O42 Cr O1 92.4(2) . . ?
O22 Cr O1 89.1(2) . . ?
O21 Cr N3 92.8(2) . . ?
O41 Cr N3 175.5(2) . . ?
O42 Cr N3 87.7(2) . . ?
O22 Cr N3 92.9(2) . . ?
O1 Cr N3 88.1(2) . . ?
F5 P F1 93.8(6) . . ?
F5 P F4 85.1(6) . . ?
F1 P F4 92.2(7) . . ?
F5 P F3 96.8(7) . . ?
F1 P F3 90.2(7) . . ?
F4 P F3 176.8(7) . . ?
F5 P F6 90.3(6) . . ?
F1 P F6 175.7(5) . . ?
F4 P F6 89.3(6) . . ?
F3 P F6 88.2(5) . . ?
F5 P F2 175.6(7) . . ?
F1 P F2 89.4(6) . . ?
F4 P F2 91.8(6) . . ?
F3 P F2 86.1(6) . . ?
F6 P F2 86.5(5) . . ?
N1 O1 Cr 122.5(4) . . ?
C22 O21 Cr 127.8(5) . . ?
C24 O22 Cr 124.7(4) . . ?
C42 O41 Cr 128.3(5) . . ?
C44 O42 Cr 128.3(5) . . ?
O1 N1 C1 126.6(6) . . ?
O1 N1 C2 119.9(6) . . ?
C1 N1 C2 112.7(7) . . ?
O2 N2 C1 128.5(7) . . ?
O2 N2 C3 119.6(7) . . ?
C1 N2 C3 111.3(7) . . ?
C12 N3 C8 117.2(6) . . ?
C12 N3 Cr 116.5(5) . . ?
C8 N3 Cr 126.1(5) . . ?
N1 C1 N2 108.1(7) . . ?
N1 C1 C8 127.5(7) . . ?
N2 C1 C8 124.5(7) . . ?
N1 C2 C4 105.6(6) . . ?
N1 C2 C5 107.8(7) . . ?
C4 C2 C5 111.5(8) . . ?
N1 C2 C3 101.0(7) . . ?
C4 C2 C3 114.6(8) . . ?
C5 C2 C3 114.9(7) . . ?
C6 C3 C7 110.2(8) . . ?
C6 C3 N2 110.2(8) . . ?
C7 C3 N2 105.1(7) . . ?
C6 C3 C2 115.6(8) . . ?
C7 C3 C2 115.1(8) . . ?
N2 C3 C2 99.6(6) . . ?
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 120.8(7) . . ?
N3 C8 C1 118.1(7) . . ?
C9 C8 C1 121.2(7) . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.6(8) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 124.3(8) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C27 C21 C28 108.6(11) . . ?
C27 C21 C26 109.2(11) . . ?
C28 C21 C26 106.7(10) . . ?
C27 C21 C22 115.5(8) . . ?
C28 C21 C22 109.2(8) . . ?
C26 C21 C22 107.3(8) . . ?
O21 C22 C23 123.4(7) . . ?
O21 C22 C21 114.6(7) . . ?
C23 C22 C21 121.9(8) . . ?
C24 C23 C22 124.7(7) . . ?
C24 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
O22 C24 C23 124.4(7) . . ?
O22 C24 C25 114.7(7) . . ?
C23 C24 C25 120.9(8) . . ?
C31 C25 C30 114.2(12) . . ?
C31 C25 C29 106.1(13) . . ?
C30 C25 C29 102.8(12) . . ?
C31 C25 C24 109.9(8) . . ?
C30 C25 C24 114.5(8) . . ?
C29 C25 C24 108.5(8) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C41 C48 114.6(11) . . ?
C47 C41 C46 102.1(14) . . ?
C48 C41 C46 106.8(13) . . ?
C47 C41 C42 108.8(9) . . ?
C48 C41 C42 116.3(8) . . ?
C46 C41 C42 107.0(10) . . ?
O41 C42 C43 123.6(7) . . ?
O41 C42 C41 115.1(7) . . ?
C43 C42 C41 121.3(7) . . ?
C44 C43 C42 125.6(7) . . ?
C44 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
O42 C44 C43 123.5(7) . . ?
O42 C44 C45 114.7(7) . . ?
C43 C44 C45 121.8(7) . . ?
C50 C45 C51 117.5(11) . . ?
C50 C45 C44 112.4(8) . . ?
C51 C45 C44 117.1(8) . . ?
C50 C45 C49 104.8(14) . . ?
C51 C45 C49 100.1(11) . . ?
C44 C45 C49 101.8(9) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 O21 1.929(5) . ?
Cr O41 1.932(5) . ?
Cr O42 1.936(5) . ?
Cr O22 1.947(5) . ?
Cr O1 1.962(5) . ?
Cr N3 2.091(6) . ?
P F5 1.471(8) . ?
P F1 1.478(9) . ?
P F4 1.500(9) . ?
P F3 1.517(8) . ?
P F6 1.519(8) . ?
P F2 1.556(8) . ?
O1 N1 1.293(7) . ?
O2 N2 1.250(8) . ?
O21 C22 1.265(9) . ?
O22 C24 1.283(8) . ?
O41 C42 1.264(8) . ?
O42 C44 1.263(8) . ?
N1 C1 1.331(9) . ?
N1 C2 1.495(9) . ?
N2 C1 1.365(9) . ?
N2 C3 1.524(10) . ?
N3 C12 1.335(9) . ?
N3 C8 1.342(8) . ?
C1 C8 1.452(9) . ?
C2 C4 1.512(12) . ?
C2 C5 1.519(11) . ?
C2 C3 1.546(12) . ?
C3 C6 1.512(11) . ?
C3 C7 1.515(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.391(10) . ?
C9 C10 1.362(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C21 C27 1.457(13) . ?
C21 C28 1.506(14) . ?
C21 C26 1.511(14) . ?
C21 C22 1.528(11) . ?
C22 C23 1.390(10) . ?
C23 C24 1.376(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.509(10) . ?
C25 C31 1.408(13) . ?
C25 C30 1.468(13) . ?
C25 C29 1.481(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 C47 1.446(15) . ?
C41 C48 1.457(13) . ?
C41 C46 1.471(18) . ?
C41 C42 1.517(11) . ?
C42 C43 1.388(10) . ?
C43 C44 1.383(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.498(11) . ?
C45 C50 1.411(14) . ?
C45 C51 1.467(13) . ?
C45 C49 1.574(16) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
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
O21 Cr O1 N1 92(9) . . . . ?
O41 Cr O1 N1 147.4(5) . . . . ?
O42 Cr O1 N1 -122.4(5) . . . . ?
O22 Cr O1 N1 58.2(5) . . . . ?
N3 Cr O1 N1 -34.8(5) . . . . ?
O41 Cr O21 C22 -69.9(7) . . . . ?
O42 Cr O21 C22 -160.2(7) . . . . ?
O22 Cr O21 C22 19.3(7) . . . . ?
O1 Cr O21 C22 -15(10) . . . . ?
N3 Cr O21 C22 112.2(7) . . . . ?
O21 Cr O22 C24 -24.7(6) . . . . ?
O41 Cr O22 C24 66.5(6) . . . . ?
O42 Cr O22 C24 -6(8) . . . . ?
O1 Cr O22 C24 154.5(6) . . . . ?
N3 Cr O22 C24 -117.4(6) . . . . ?
O21 Cr O41 C42 -82.5(7) . . . . ?
O42 Cr O41 C42 6.3(7) . . . . ?
O22 Cr O41 C42 -172.2(7) . . . . ?
O1 Cr O41 C42 98.6(7) . . . . ?
N3 Cr O41 C42 69(3) . . . . ?
O21 Cr O42 C44 82.7(6) . . . . ?
O41 Cr O42 C44 -8.5(6) . . . . ?
O22 Cr O42 C44 64(8) . . . . ?
O1 Cr O42 C44 -96.5(6) . . . . ?
N3 Cr O42 C44 175.5(6) . . . . ?
Cr O1 N1 C1 33.3(9) . . . . ?
Cr O1 N1 C2 -158.0(5) . . . . ?
O21 Cr N3 C12 23.6(6) . . . . ?
O41 Cr N3 C12 -128(3) . . . . ?
O42 Cr N3 C12 -65.1(6) . . . . ?
O22 Cr N3 C12 113.4(6) . . . . ?
O1 Cr N3 C12 -157.5(6) . . . . ?
O21 Cr N3 C8 -160.3(5) . . . . ?
O41 Cr N3 C8 49(3) . . . . ?
O42 Cr N3 C8 111.0(6) . . . . ?
O22 Cr N3 C8 -70.4(6) . . . . ?
O1 Cr N3 C8 18.6(6) . . . . ?
O1 N1 C1 N2 179.6(6) . . . . ?
C2 N1 C1 N2 10.1(9) . . . . ?
O1 N1 C1 C8 -0.7(12) . . . . ?
C2 N1 C1 C8 -170.1(7) . . . . ?
O2 N2 C1 N1 -180.0(9) . . . . ?
C3 N2 C1 N1 8.7(9) . . . . ?
O2 N2 C1 C8 0.2(14) . . . . ?
C3 N2 C1 C8 -171.1(7) . . . . ?
O1 N1 C2 C4 -74.1(9) . . . . ?
C1 N1 C2 C4 96.1(9) . . . . ?
O1 N1 C2 C5 45.2(9) . . . . ?
C1 N1 C2 C5 -144.5(7) . . . . ?
O1 N1 C2 C3 166.1(6) . . . . ?
C1 N1 C2 C3 -23.6(8) . . . . ?
O2 N2 C3 C6 43.7(12) . . . . ?
C1 N2 C3 C6 -144.1(8) . . . . ?
O2 N2 C3 C7 -75.0(10) . . . . ?
C1 N2 C3 C7 97.2(8) . . . . ?
O2 N2 C3 C2 165.6(8) . . . . ?
C1 N2 C3 C2 -22.2(9) . . . . ?
N1 C2 C3 C6 143.0(8) . . . . ?
C4 C2 C3 C6 30.0(11) . . . . ?
C5 C2 C3 C6 -101.2(10) . . . . ?
N1 C2 C3 C7 -86.7(8) . . . . ?
C4 C2 C3 C7 160.3(7) . . . . ?
C5 C2 C3 C7 29.1(11) . . . . ?
N1 C2 C3 N2 25.1(8) . . . . ?
C4 C2 C3 N2 -87.9(8) . . . . ?
C5 C2 C3 N2 140.9(8) . . . . ?
C12 N3 C8 C9 -0.6(10) . . . . ?
Cr N3 C8 C9 -176.7(5) . . . . ?
C12 N3 C8 C1 177.8(7) . . . . ?
Cr N3 C8 C1 1.7(9) . . . . ?
N1 C1 C8 N3 -17.5(11) . . . . ?
N2 C1 C8 N3 162.2(7) . . . . ?
N1 C1 C8 C9 160.8(8) . . . . ?
N2 C1 C8 C9 -19.4(11) . . . . ?
N3 C8 C9 C10 0.6(12) . . . . ?
C1 C8 C9 C10 -177.7(8) . . . . ?
C8 C9 C10 C11 -0.8(14) . . . . ?
C9 C10 C11 C12 1.1(14) . . . . ?
C8 N3 C12 C11 0.9(12) . . . . ?
Cr N3 C12 C11 177.4(7) . . . . ?
C10 C11 C12 N3 -1.2(15) . . . . ?
Cr O21 C22 C23 -8.9(12) . . . . ?
Cr O21 C22 C21 168.2(5) . . . . ?
C27 C21 C22 O21 178.1(11) . . . . ?
C28 C21 C22 O21 -59.1(12) . . . . ?
C26 C21 C22 O21 56.1(12) . . . . ?
C27 C21 C22 C23 -4.8(15) . . . . ?
C28 C21 C22 C23 118.0(11) . . . . ?
C26 C21 C22 C23 -126.7(11) . . . . ?
O21 C22 C23 C24 -4.8(13) . . . . ?
C21 C22 C23 C24 178.4(8) . . . . ?
Cr O22 C24 C23 20.8(10) . . . . ?
Cr O22 C24 C25 -159.2(5) . . . . ?
C22 C23 C24 O22 -1.9(13) . . . . ?
C22 C23 C24 C25 178.1(8) . . . . ?
O22 C24 C25 C31 54.2(14) . . . . ?
C23 C24 C25 C31 -125.8(13) . . . . ?
O22 C24 C25 C30 -175.7(11) . . . . ?
C23 C24 C25 C30 4.3(14) . . . . ?
O22 C24 C25 C29 -61.5(12) . . . . ?
C23 C24 C25 C29 118.6(12) . . . . ?
Cr O41 C42 C43 -2.7(12) . . . . ?
Cr O41 C42 C41 176.3(6) . . . . ?
C47 C41 C42 O41 47.9(15) . . . . ?
C48 C41 C42 O41 179.1(10) . . . . ?
C46 C41 C42 O41 -61.7(15) . . . . ?
C47 C41 C42 C43 -133.1(13) . . . . ?
C48 C41 C42 C43 -1.9(15) . . . . ?
C46 C41 C42 C43 117.3(14) . . . . ?
O41 C42 C43 C44 -1.9(13) . . . . ?
C41 C42 C43 C44 179.2(9) . . . . ?
Cr O42 C44 C43 7.1(11) . . . . ?
Cr O42 C44 C45 -173.1(6) . . . . ?
C42 C43 C44 O42 -0.4(13) . . . . ?
C42 C43 C44 C45 179.8(8) . . . . ?
O42 C44 C45 C50 -30.6(16) . . . . ?
C43 C44 C45 C50 149.3(13) . . . . ?
O42 C44 C45 C51 -171.0(9) . . . . ?
C43 C44 C45 C51 8.8(14) . . . . ?
O42 C44 C45 C49 81.0(12) . . . . ?
C43 C44 C45 C49 -99.2(12) . . . . ?
