#------------------------------------------------------------------------------
#$Date: 2022-08-06 00:50:26 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130479.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_7130479
loop_
_publ_author_name
'Wolczanski, Peter T.'
'Kayser, Ann K.'
'Lancaster, Kyle'
'Bollmeyer, Melissa M.'
'Cundari, Thomas R.'
'MacMillan, Samantha N.'
_publ_section_title
;
 TEMPO Coordination and Reactivity in Group 6; Pseudo-Pentagonal Planar
 (η2-TEMPO)2CrX (X = Cl, TEMPO)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03838B
_journal_year                    2022
_chemical_formula_moiety         'C27 H54 Cr N3 O3'
_chemical_formula_sum            'C27 H54 Cr N3 O3'
_chemical_formula_weight         520.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.0300(10)
_cell_angle_beta                 93.7780(10)
_cell_angle_gamma                106.5100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.75440(10)
_cell_length_b                   10.23250(10)
_cell_length_c                   15.2956(2)
_cell_measurement_reflns_used    19302
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      76.9030
_cell_measurement_theta_min      2.9440
_cell_volume                     1430.56(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  22.00   0.50    0.07    --   50.09 -19.00-120.00   80
  2  ω     32.00  66.00   0.50    0.27    --  104.00 -61.00 -90.00   68
  3  ω     73.00  99.00   0.50    0.27    --  104.00 -77.00-120.00   52
  4  ω     79.00 106.00   0.50    0.27    --  104.00 -79.00-155.55   54
  5  ω     70.00  96.00   0.50    0.27    --  104.00-125.00-150.00   52
  6  ω     61.00  87.00   0.50    0.27    --  104.00-125.00-180.00   52
  7  ω     43.00 106.00   0.50    0.27    --  104.00 -94.00-180.00  126
  8  ω     37.00  72.00   0.50    0.27    --  104.00 -94.00-120.00   70
  9  ω     61.00 105.00   0.50    0.27    --  104.00 -77.00 -60.00   88
 10  ω     79.00 106.00   0.50    0.27    --  104.00 -94.00 -30.00   54
 11  ω     81.00 106.00   0.50    0.27    --  104.00 -77.00   0.00   50
 12  ω     81.00 106.00   0.50    0.27    --  104.00 -94.00   0.00   50
 13  ω     80.00 112.00   0.50    0.27    --  104.00-125.00 -30.00   64
 14  ω     89.00 132.00   0.50    0.27    --  104.00-156.00 -17.00   86
 15  ω     83.00 108.00   0.50    0.27    --  104.00-113.00 -41.93   50
 16  ω     87.00 112.00   0.50    0.27    --  104.00-125.00 -60.00   50
 17  ω     86.00 129.00   0.50    0.27    --  104.00-157.00 -50.88   86
 18  ω     73.00  99.00   0.50    0.07    --   50.09-156.00 -17.00   52
 19  ω     63.00  89.00   0.50    0.27    --  104.00 -76.00 -19.12   52
 20  ω     67.00  93.00   0.50    0.27    --  104.00 -94.00 -60.00   52
 21  ω     50.00  76.00   0.50    0.27    --  104.00-125.00 -30.00   52
 22  ω     54.00  92.00   0.50    0.27    --  104.00-125.00   0.00   76
 23  ω     51.00  79.00   0.50    0.27    --  104.00-157.00 -50.88   56
 24  ω     32.00  64.00   0.50    0.27    --  104.00 -94.00 -30.00   64
 25  ω     33.00  63.00   0.50    0.27    --  104.00 -61.00 -30.00   60
 26  ω     32.00  71.00   0.50    0.27    --  104.00 -61.00  30.00   78
 27  ω     36.00  62.00   0.50    0.27    --  104.00 -77.00   0.00   52
 28  ω     33.00  58.00   0.50    0.27    --  104.00 -94.00  30.00   50
 29  ω     35.00  71.00   0.50    0.27    --  104.00 -61.00  60.00   72
 30  ω     81.00 106.00   0.50    0.27    --  104.00 -99.00 112.45   50
 31  ω     71.00  97.00   0.50    0.27    --  104.00-119.00 138.00   52
 32  ω     71.00 106.00   0.50    0.27    --  104.00 -94.00 120.00   70
 33  ω     51.00 112.00   0.50    0.27    --  104.00-125.00 120.00  122
 34  ω     42.00  91.00   0.50    0.07    --   50.09-119.00 138.00   98
 35  ω     35.00  61.00   0.50    0.27    --  104.00 -99.00 112.45   52
 36  ω     32.00  78.00   0.50    0.27    --  104.00 -77.00 120.00   92
 37  ω     41.00  66.00   0.50    0.27    --  104.00-125.00  60.00   50
 38  ω     34.00  90.00   0.50    0.27    --  104.00-125.00  90.00  112
 39  ω     33.00  71.00   0.50    0.27    --  104.00 -61.00 120.00   76
 40  ω     32.00  64.00   0.50    0.27    --  104.00 -61.00  90.00   64
 41  ω    114.00 157.00   0.50    0.27    --  104.00  15.00 150.00   86
 42  ω    140.00 166.00   0.50    0.27    --  104.00  30.00  60.00   52
 43  ω    148.00 174.00   0.50    0.27    --  104.00  30.00  30.00   52
 44  ω    151.00 176.00   0.50    0.27    --  104.00  61.00   0.00   50
 45  ω    138.00 171.00   0.50    0.27    --  104.00  30.00   0.00   66
 46  ω    139.00 164.00   0.50    0.27    --  104.00  15.00  30.00   50
 47  ω    110.00 136.00   0.50    0.27    --  104.00  30.00  30.00   52
 48  ω     99.00 131.00   0.50    0.27    --  104.00  30.00   0.00   64
 49  ω     92.00 118.00   0.50    0.27    --  104.00  61.00   0.00   52
 50  ω    103.00 149.00   0.50    0.27    --  104.00 112.00  62.96   92
 51  ω    148.00 176.00   0.50    0.27    --  104.00 125.00  60.00   56
 52  ω    131.00 157.00   0.50    0.27    --  104.00 125.00 -30.00   52
 53  ω    139.00 171.00   0.50    0.27    --  104.00 125.00 -90.00   64
 54  ω    147.00 172.00   0.50    0.27    --  104.00 125.00-150.00   50
 55  ω    136.00 161.00   0.50    0.27    --  104.00 119.00-136.00   50
 56  ω    112.00 138.00   0.50    0.27    --  104.00  43.00-128.63   52
 57  ω    118.00 144.00   0.50    0.27    --  104.00  30.00-180.00   52
 58  ω    101.00 134.00   0.50    0.27    --  104.00  15.00-150.00   66
 59  ω     97.00 175.00   0.50    0.27    --  104.00  45.00 -90.00  156
 60  ω    115.00 141.00   0.50    0.27    --  104.00 156.00  19.00   52
 61  ω     97.00 134.00   0.50    0.27    --  104.00 125.00 -90.00   74
 62  ω     96.00 128.00   0.50    0.27    --  104.00 125.00 -30.00   64
 63  ω     74.00  99.00   0.50    0.07    --   50.09 156.00  19.00   50
 64  ω    148.00 175.00   0.50    0.27    --  104.00 125.00 150.00   54
 65  ω     35.00  68.00   0.50    0.27    --  104.00 -61.00-120.00   66
 66  ω     38.00  83.00   0.50    0.27    --  104.00 -94.00-150.00   90
 67  ω     33.00  67.00   0.50    0.27    --  104.00 -61.00-180.00   68
 68  ω     34.00  60.00   0.50    0.27    --  104.00 -77.00-180.00   52
 69  ω     78.00 110.00   0.50    0.27    --  104.00   0.00-120.00   64
 70  ω     96.00 176.00   0.50    0.27    --  104.00  45.00-120.00  160
 71  ω    100.00 155.00   0.50    0.27    --  104.00 125.00-180.00  110
 72  ω     35.00  61.00   0.50    0.27    --  104.00 -61.00   0.00   52
 73  ω     34.00  71.00   0.50    0.27    --  104.00-125.00 -60.00   74
 74  ω    -60.00 -32.00   0.50    0.07    --  -50.09 -77.00-180.00   56
 75  ω   -121.00 -52.00   0.50    0.07    --  -50.09-156.00 -17.00  138
 76  ω    -91.00 -37.00   0.50    0.07    --  -50.09 -77.00  30.00  108
 77  ω   -107.00 -78.00   0.50    0.27    --  -82.50-119.00 138.00   58
 78  ω   -122.00 -97.00   0.50    0.27    --  -82.50-156.00 -17.00   50
 79  ω   -119.00 -63.00   0.50    0.07    --  -50.09 -77.00-180.00  112
 80  ω   -128.00 -82.00   0.50    0.27    --  -82.50 -30.00-180.00   92
 81  ω    -64.00 -11.00   0.50    0.07    --  -50.09 119.00-136.00  106
 82  ω    -92.00 -67.00   0.50    0.07    --  -50.09 156.00  19.00   50
 83  ω    -93.00 -68.00   0.50    0.27    --  -82.50 156.00  19.00   50
 84  ω    -72.00 -47.00   0.50    0.27    --  -82.50 119.00-136.00   50
 85  ω    -23.00  22.00   0.50    0.07    --  -50.09  19.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0403566000
_diffrn_orient_matrix_UB_12      0.0348468000
_diffrn_orient_matrix_UB_13      0.1022585000
_diffrn_orient_matrix_UB_21      -0.0017426000
_diffrn_orient_matrix_UB_22      0.1505715000
_diffrn_orient_matrix_UB_23      0.0020337000
_diffrn_orient_matrix_UB_31      -0.1609801000
_diffrn_orient_matrix_UB_32      -0.0426302000
_diffrn_orient_matrix_UB_33      0.0126278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.734
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear purple'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0843P)²+0.4567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4913
_reflns_number_total             5171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03838b2.cif
_cod_data_source_block           rakk16_abs
_cod_database_code               7130479
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C27H54CrN3O3
_chemical_oxdiff_usercomment     'Crystallized from ether.'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.26591(3) 0.63426(3) 0.30595(2) 0.01621(13) Uani 1 1 d . . . . .
O1 O 0.37195(13) 0.65871(14) 0.20681(9) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.10864(14) 0.48365(14) 0.32282(9) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.37502(14) 0.81257(14) 0.37698(9) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.49264(16) 0.77697(16) 0.20328(11) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.13223(16) 0.43734(17) 0.23405(11) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.27642(16) 0.74778(17) 0.43101(11) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.4457(2) 0.8507(2) 0.13687(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.5781(2) 0.9680(2) 0.12414(15) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.550897 1.012974 0.077885 0.031 Uiso 1 1 calc R U . . .
H2B H 0.608795 1.037158 0.179313 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7030(2) 0.9149(2) 0.09848(15) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.675321 0.849410 0.041649 0.034 Uiso 1 1 calc R U . . .
H3B H 0.784495 0.991826 0.092273 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7441(2) 0.8442(2) 0.17063(15) 0.0252(4) Uani 1 1 d . . . . .
H4A H 0.778710 0.912664 0.225897 0.030 Uiso 1 1 calc R U . . .
H4B H 0.822592 0.808257 0.153699 0.030 Uiso 1 1 calc R U . . .
C5 C 0.61843(19) 0.7239(2) 0.18734(13) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.6630(2) 0.6845(2) 0.27405(15) 0.0273(5) Uani 1 1 d . . . . .
H6A H 0.675782 0.761285 0.323058 0.041 Uiso 1 1 calc R U . . .
H6B H 0.751936 0.662305 0.269970 0.041 Uiso 1 1 calc R U . . .
H6C H 0.589507 0.605107 0.283780 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5885(2) 0.5971(2) 0.11010(15) 0.0264(4) Uani 1 1 d . . . . .
H7A H 0.496748 0.532092 0.112878 0.040 Uiso 1 1 calc R U . . .
H7B H 0.662623 0.553057 0.115247 0.040 Uiso 1 1 calc R U . . .
H7C H 0.587490 0.626980 0.054023 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3719(2) 0.7587(2) 0.04573(14) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.443563 0.737918 0.010319 0.040 Uiso 1 1 calc R U . . .
H8B H 0.319305 0.807132 0.015148 0.040 Uiso 1 1 calc R U . . .
H8C H 0.306749 0.673579 0.054947 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3400(2) 0.9206(2) 0.17941(16) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.251633 0.850866 0.182456 0.041 Uiso 1 1 calc R U . . .
H9B H 0.320876 0.983445 0.143794 0.041 Uiso 1 1 calc R U . . .
H9C H 0.381154 0.971360 0.238654 0.041 Uiso 1 1 calc R U . . .
C10 C 0.00626(19) 0.4311(2) 0.16840(13) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.0382(2) 0.3807(2) 0.07374(13) 0.0221(4) Uani 1 1 d . . . . .
H11A H -0.045784 0.367881 0.031750 0.026 Uiso 1 1 calc R U . . .
H11B H 0.117121 0.452346 0.059022 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0770(2) 0.2460(2) 0.06198(14) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.100036 0.221971 0.001710 0.029 Uiso 1 1 calc R U . . .
H12B H -0.004012 0.171177 0.071442 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2060(2) 0.2650(2) 0.12934(15) 0.0252(4) Uani 1 1 d . . . . .
H13A H 0.287819 0.335349 0.116172 0.030 Uiso 1 1 calc R U . . .
H13B H 0.230043 0.178404 0.122601 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1808(2) 0.3081(2) 0.22658(14) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.3237(2) 0.3471(2) 0.28635(17) 0.0321(5) Uani 1 1 d . . . . .
H15A H 0.389802 0.427074 0.271529 0.048 Uiso 1 1 calc R U . . .
H15B H 0.363098 0.270494 0.277284 0.048 Uiso 1 1 calc R U . . .
H15C H 0.308012 0.368123 0.347849 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0742(2) 0.1884(2) 0.25872(16) 0.0296(5) Uani 1 1 d . . . . .
H16A H 0.042517 0.224648 0.313317 0.044 Uiso 1 1 calc R U . . .
H16B H 0.121101 0.120772 0.268991 0.044 Uiso 1 1 calc R U . . .
H16C H -0.007373 0.145300 0.213867 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0020(2) 0.5788(2) 0.17541(15) 0.0252(4) Uani 1 1 d . . . . .
H17A H -0.027029 0.610675 0.233235 0.038 Uiso 1 1 calc R U . . .
H17B H -0.073932 0.580055 0.129874 0.038 Uiso 1 1 calc R U . . .
H17C H 0.089839 0.638899 0.167539 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1388(2) 0.3404(2) 0.18874(15) 0.0256(4) Uani 1 1 d . . . . .
H18A H -0.145650 0.243904 0.170586 0.038 Uiso 1 1 calc R U . . .
H18B H -0.216309 0.359674 0.156552 0.038 Uiso 1 1 calc R U . . .
H18C H -0.145010 0.361177 0.251767 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3540(2) 0.7117(2) 0.50876(13) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.4105(2) 0.8379(2) 0.58586(14) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.448864 0.808744 0.636762 0.029 Uiso 1 1 calc R U . . .
H20B H 0.489131 0.906078 0.567909 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2974(2) 0.9065(2) 0.61467(15) 0.0275(5) Uani 1 1 d . . . . .
H21A H 0.340887 0.988445 0.661252 0.033 Uiso 1 1 calc R U . . .
H21B H 0.222431 0.842457 0.638401 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2328(2) 0.9474(2) 0.53419(15) 0.0271(5) Uani 1 1 d . . . . .
H22A H 0.307260 1.018589 0.515405 0.033 Uiso 1 1 calc R U . . .
H22B H 0.158196 0.988152 0.552611 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1676(2) 0.8273(2) 0.45337(14) 0.0234(4) Uani 1 1 d . . . . .
C24 C 0.1351(2) 0.8885(2) 0.37357(16) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.222012 0.952462 0.362099 0.044 Uiso 1 1 calc R U . . .
H24B H 0.065187 0.936708 0.386250 0.044 Uiso 1 1 calc R U . . .
H24C H 0.097688 0.815011 0.321939 0.044 Uiso 1 1 calc R U . . .
C25 C 0.0272(2) 0.7268(2) 0.47072(16) 0.0289(5) Uani 1 1 d . . . . .
H25A H 0.000463 0.644087 0.424769 0.043 Uiso 1 1 calc R U . . .
H25B H -0.047750 0.770578 0.470367 0.043 Uiso 1 1 calc R U . . .
H25C H 0.040916 0.702748 0.527893 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4825(2) 0.6686(2) 0.47597(14) 0.0255(4) Uani 1 1 d . . . . .
H26A H 0.448852 0.588549 0.428085 0.038 Uiso 1 1 calc R U . . .
H26B H 0.533506 0.646245 0.524331 0.038 Uiso 1 1 calc R U . . .
H26C H 0.545933 0.743882 0.454919 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2527(2) 0.5867(2) 0.53838(15) 0.0273(5) Uani 1 1 d . . . . .
H27A H 0.183721 0.616704 0.572170 0.041 Uiso 1 1 calc R U . . .
H27B H 0.307848 0.547616 0.574889 0.041 Uiso 1 1 calc R U . . .
H27C H 0.203081 0.517532 0.486593 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 2 0.0835
-5 -1 5 0.0966
1 -2 10 0.0741
6 -1 1 0.1345
-3 -5 1 0.0820
4 -6 -2 0.0796
-1 -6 5 0.0849
4 -6 3 0.0832
-5 5 -2 0.1018
-4 -3 4 0.0919
-3 -4 -4 0.0935
3 -4 -7 0.0816
0 4 6 0.0938
-3 4 7 0.0957
-1 7 -1 0.0813
-1 6 -5 0.0710
-3 6 -4 0.0774
0 4 -9 0.0607
-4 4 -7 0.0898
1 4 -9 0.0721
-1 0 -9 0.0720
1 0 -10 0.0659
5 0 -5 0.1180
-1 -4 -4 0.0856
4 -4 -6 0.0778
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
O1 Cr O2 131.15(6) . . ?
O1 Cr O3 93.69(6) . . ?
O1 Cr N2 90.56(6) . . ?
O1 Cr N3 135.15(6) . . ?
O2 Cr O3 135.16(6) . . ?
O2 Cr N2 40.61(6) . . ?
O2 Cr N3 93.68(6) . . ?
O3 Cr N2 175.46(5) . . ?
O3 Cr N3 41.51(6) . . ?
N3 Cr N2 134.29(6) . . ?
N1 O1 Cr 125.86(11) . . ?
N2 O2 Cr 77.96(9) . . ?
N3 O3 Cr 73.63(9) . . ?
O1 N1 C1 107.18(13) . . ?
O1 N1 C5 107.02(14) . . ?
C1 N1 C5 118.09(15) . . ?
O2 N2 Cr 61.43(8) . . ?
O2 N2 C10 110.70(13) . . ?
O2 N2 C14 110.86(15) . . ?
C10 N2 Cr 119.17(12) . . ?
C10 N2 C14 117.12(15) . . ?
C14 N2 Cr 121.55(12) . . ?
O3 N3 Cr 64.86(8) . . ?
O3 N3 C19 110.95(14) . . ?
O3 N3 C23 111.44(14) . . ?
C19 N3 Cr 118.17(12) . . ?
C19 N3 C23 117.14(15) . . ?
C23 N3 Cr 121.01(12) . . ?
N1 C1 C2 108.04(16) . . ?
N1 C1 C8 115.68(16) . . ?
N1 C1 C9 106.75(16) . . ?
C8 C1 C2 110.42(16) . . ?
C9 C1 C2 107.01(16) . . ?
C9 C1 C8 108.55(17) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.47(17) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.77(17) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.24(17) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N1 C5 C4 108.39(16) . . ?
N1 C5 C6 106.47(15) . . ?
N1 C5 C7 114.84(16) . . ?
C6 C5 C4 107.73(16) . . ?
C6 C5 C7 109.11(18) . . ?
C7 C5 C4 110.04(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 108.25(14) . . ?
N2 C10 C17 107.41(15) . . ?
N2 C10 C18 112.95(16) . . ?
C11 C10 C18 112.03(16) . . ?
C17 C10 C11 108.08(17) . . ?
C17 C10 C18 107.92(16) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.95(17) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 108.71(17) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.52(16) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N2 C14 C13 108.03(16) . . ?
N2 C14 C15 107.61(16) . . ?
N2 C14 C16 112.97(16) . . ?
C13 C14 C16 111.88(17) . . ?
C15 C14 C13 108.72(18) . . ?
C15 C14 C16 107.47(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 110.89(16) . . ?
N3 C19 C26 108.22(15) . . ?
N3 C19 C27 109.57(16) . . ?
C20 C19 C27 111.93(17) . . ?
C26 C19 C20 108.36(16) . . ?
C26 C19 C27 107.75(17) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.86(17) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 108.99(17) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C21 C22 C23 114.97(18) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N3 C23 C22 109.71(16) . . ?
C24 C23 N3 108.73(16) . . ?
C24 C23 C22 108.47(18) . . ?
C24 C23 C25 108.43(18) . . ?
C25 C23 N3 109.58(16) . . ?
C25 C23 C22 111.87(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 O1 1.9037(13) . ?
Cr O2 1.9083(13) . ?
Cr O3 1.9223(14) . ?
Cr N2 2.1250(16) . ?
Cr N3 2.0375(16) . ?
O1 N1 1.4403(19) . ?
O2 N2 1.414(2) . ?
O3 N3 1.407(2) . ?
N1 C1 1.487(3) . ?
N1 C5 1.494(2) . ?
N2 C10 1.514(2) . ?
N2 C14 1.515(2) . ?
N3 C19 1.522(3) . ?
N3 C23 1.533(2) . ?
C1 C2 1.542(3) . ?
C1 C8 1.541(3) . ?
C1 C9 1.531(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.542(3) . ?
C5 C6 1.523(3) . ?
C5 C7 1.539(3) . ?
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 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.533(3) . ?
C10 C17 1.522(3) . ?
C10 C18 1.540(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.514(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.533(3) . ?
C14 C15 1.525(3) . ?
C14 C16 1.541(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.530(3) . ?
C19 C26 1.529(3) . ?
C19 C27 1.537(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.538(3) . ?
C23 C24 1.520(3) . ?
C23 C25 1.532(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
Cr O1 N1 C1 -112.64(14) . . . . ?
Cr O1 N1 C5 119.77(14) . . . . ?
Cr O2 N2 C10 -112.80(13) . . . . ?
Cr O2 N2 C14 115.48(13) . . . . ?
Cr O3 N3 C19 112.26(13) . . . . ?
Cr O3 N3 C23 -115.28(13) . . . . ?
Cr N2 C10 C11 111.88(14) . . . . ?
Cr N2 C10 C17 -4.61(19) . . . . ?
Cr N2 C10 C18 -123.48(15) . . . . ?
Cr N2 C14 C13 -110.81(15) . . . . ?
Cr N2 C14 C15 6.4(2) . . . . ?
Cr N2 C14 C16 124.89(15) . . . . ?
Cr N3 C19 C20 154.72(13) . . . . ?
Cr N3 C19 C26 36.01(18) . . . . ?
Cr N3 C19 C27 -81.23(17) . . . . ?
Cr N3 C23 C22 -156.52(13) . . . . ?
Cr N3 C23 C24 -38.0(2) . . . . ?
Cr N3 C23 C25 80.30(19) . . . . ?
O1 N1 C1 C2 -173.72(14) . . . . ?
O1 N1 C1 C8 -49.41(19) . . . . ?
O1 N1 C1 C9 71.48(17) . . . . ?
O1 N1 C5 C4 172.54(14) . . . . ?
O1 N1 C5 C6 -71.80(18) . . . . ?
O1 N1 C5 C7 49.1(2) . . . . ?
O2 N2 C10 C11 179.88(14) . . . . ?
O2 N2 C10 C17 63.40(18) . . . . ?
O2 N2 C10 C18 -55.5(2) . . . . ?
O2 N2 C14 C13 -179.31(14) . . . . ?
O2 N2 C14 C15 -62.1(2) . . . . ?
O2 N2 C14 C16 56.4(2) . . . . ?
O3 N3 C19 C20 82.84(18) . . . . ?
O3 N3 C19 C26 -35.9(2) . . . . ?
O3 N3 C19 C27 -153.11(15) . . . . ?
O3 N3 C23 C22 -83.77(19) . . . . ?
O3 N3 C23 C24 34.7(2) . . . . ?
O3 N3 C23 C25 153.05(16) . . . . ?
N1 C1 C2 C3 54.8(2) . . . . ?
N2 C10 C11 C12 53.1(2) . . . . ?
N3 C19 C20 C21 51.7(2) . . . . ?
C1 N1 C5 C4 51.7(2) . . . . ?
C1 N1 C5 C6 167.31(16) . . . . ?
C1 N1 C5 C7 -71.8(2) . . . . ?
C1 C2 C3 C4 -58.5(2) . . . . ?
C2 C3 C4 C5 57.3(2) . . . . ?
C3 C4 C5 N1 -52.4(2) . . . . ?
C3 C4 C5 C6 -167.21(17) . . . . ?
C3 C4 C5 C7 73.9(2) . . . . ?
C5 N1 C1 C2 -52.9(2) . . . . ?
C5 N1 C1 C8 71.4(2) . . . . ?
C5 N1 C1 C9 -167.71(15) . . . . ?
C8 C1 C2 C3 -72.6(2) . . . . ?
C9 C1 C2 C3 169.42(18) . . . . ?
C10 N2 C14 C13 52.4(2) . . . . ?
C10 N2 C14 C15 169.58(17) . . . . ?
C10 N2 C14 C16 -71.9(2) . . . . ?
C10 C11 C12 C13 -57.1(2) . . . . ?
C11 C12 C13 C14 57.6(2) . . . . ?
C12 C13 C14 N2 -54.3(2) . . . . ?
C12 C13 C14 C15 -170.81(17) . . . . ?
C12 C13 C14 C16 70.7(2) . . . . ?
C14 N2 C10 C11 -51.7(2) . . . . ?
C14 N2 C10 C17 -168.19(16) . . . . ?
C14 N2 C10 C18 72.9(2) . . . . ?
C17 C10 C11 C12 169.17(15) . . . . ?
C18 C10 C11 C12 -72.1(2) . . . . ?
C19 N3 C23 C22 45.5(2) . . . . ?
C19 N3 C23 C24 163.98(16) . . . . ?
C19 N3 C23 C25 -77.7(2) . . . . ?
C19 C20 C21 C22 -56.4(2) . . . . ?
C20 C21 C22 C23 56.3(2) . . . . ?
C21 C22 C23 N3 -50.3(2) . . . . ?
C21 C22 C23 C24 -168.95(16) . . . . ?
C21 C22 C23 C25 71.5(2) . . . . ?
C23 N3 C19 C20 -46.7(2) . . . . ?
C23 N3 C19 C26 -165.37(15) . . . . ?
C23 N3 C19 C27 77.4(2) . . . . ?
C26 C19 C20 C21 170.34(18) . . . . ?
C27 C19 C20 C21 -71.0(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.6574 5.3261 1.9316 0.1952 0.8140 0.5471
-5.4851 -0.5270 4.8006 0.2512 -0.0600 0.9661
1.0245 -1.6663 9.6695 0.9721 -0.2330 0.0282
6.0046 -0.5342 1.3974 0.3666 -0.0881 -0.9262
-2.7197 -4.8994 1.0317 -0.1750 -0.7309 0.6597
4.4046 -5.5303 -1.8341 -0.2025 -0.8441 -0.4965
-0.9692 -5.7267 4.8032 0.2525 -0.8508 0.4608
3.7172 -6.0789 3.2578 0.2713 -0.9152 -0.2981
-5.4445 4.7839 -1.5867 -0.2153 0.7266 0.6525
-4.3359 -3.1058 4.0828 0.1343 -0.4518 0.8820
-2.8523 -3.5495 -3.8119 -0.6286 -0.5372 0.5623
3.1711 -3.7599 -6.6662 -0.6847 -0.5852 -0.4344
-0.1570 4.2183 6.0356 0.7578 0.6477 -0.0783
-3.1304 3.7750 6.6703 0.6873 0.5874 0.4272
-0.8684 6.5129 -0.6172 0.1288 0.9809 -0.1456
-0.6691 6.2691 -4.5864 -0.2775 0.9358 -0.2175
-3.0827 6.2738 -3.6551 -0.2795 0.9426 0.1827
-0.3822 4.0544 -8.7968 -0.7737 0.5933 -0.2224
-3.8171 3.8161 -7.0247 -0.7394 0.5670 0.3631
1.4433 3.6423 -8.5510 -0.6892 0.5285 -0.4956
-1.4172 -0.4142 -8.9622 -0.9881 -0.0781 0.1326
1.4834 -0.3437 -9.6165 -0.9355 -0.0739 -0.3456
5.4562 -0.0358 -5.3481 -0.3279 -0.0258 -0.9443
-1.3825 -4.4567 -4.2146 -0.6421 -0.6772 0.3593
4.1429 -3.8038 -5.8293 -0.5615 -0.5918 -0.5784
