#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305096.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_4305096
loop_
_publ_author_name
'Kevin A. Kreisel'
'Glenn P. A. Yap'
'Klaus H. Theopold'
_publ_section_title
;
Synthesis, Characterization, and Electronic Structure of Diimine Complexes
of Chromium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/ic800302w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C52 H72 Cr N4'
_chemical_formula_weight         805.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.706(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.802(10)
_cell_length_b                   9.081(3)
_cell_length_c                   22.496(9)
_cell_measurement_reflns_used    777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.12
_cell_volume                     4674(3)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15414
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+22.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                3451
_reflns_number_total             4134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800302w-file001_5.cif
_cod_data_source_block           klat089b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.86765(10) 0.2500 0.0116(3) Uani 1 2 d SD . .
N1 N 0.05749(15) 1.0371(4) 0.28394(19) 0.0257(9) Uani 1 1 d D . .
N2 N 0.04355(16) 0.6977(4) 0.30690(16) 0.0251(9) Uani 1 1 d D . .
C1 C 0.15231(19) 1.0466(5) 0.2735(2) 0.0282(11) Uani 1 1 d . . .
C2 C 0.21180(19) 1.0804(6) 0.3002(2) 0.0294(11) Uani 1 1 d . A .
H2A H 0.2338 1.0773 0.2738 0.035 Uiso 1 1 calc R . .
C3 C 0.23904(19) 1.1178(5) 0.3639(2) 0.0294(11) Uani 1 1 d . . .
H3A H 0.2793 1.1434 0.3810 0.035 Uiso 1 1 calc R A .
C4 C 0.2078(2) 1.1185(5) 0.4033(2) 0.0273(10) Uani 1 1 d . A .
H4A H 0.2274 1.1398 0.4478 0.033 Uiso 1 1 calc R . .
C5 C 0.1480(2) 1.0882(5) 0.3786(2) 0.0256(10) Uani 1 1 d . . .
C6 C 0.12054(18) 1.0533(5) 0.3129(2) 0.0236(10) Uani 1 1 d D A .
C7 C 0.1233(2) 1.0074(6) 0.2022(2) 0.0397(13) Uani 0.91(5) 1 d PD A 1
H7A H 0.0845 0.9615 0.1946 0.048 Uiso 0.91(5) 1 calc PR A 1
C8 C 0.1586(4) 0.8986(15) 0.1805(4) 0.032(2) Uani 0.91(5) 1 d PD A 1
H8A H 0.1630 0.8064 0.2046 0.047 Uiso 0.91(5) 1 calc PR A 1
H8B H 0.1973 0.9401 0.1887 0.047 Uiso 0.91(5) 1 calc PR A 1
H8C H 0.1383 0.8792 0.1344 0.047 Uiso 0.91(5) 1 calc PR A 1
C9 C 0.1124(10) 1.1484(12) 0.1606(5) 0.103(5) Uani 0.91(5) 1 d PD A 1
H9A H 0.1495 1.1997 0.1700 0.155 Uiso 0.91(5) 1 calc PR A 1
H9B H 0.0854 1.2133 0.1707 0.155 Uiso 0.91(5) 1 calc PR A 1
H9C H 0.0953 1.1217 0.1149 0.155 Uiso 0.91(5) 1 calc PR A 1
C7' C 0.1233(2) 1.0074(6) 0.2022(2) 0.0397(13) Uani 0.09(5) 1 d P A 2
H7'A H 0.0946 0.9273 0.1990 0.048 Uiso 0.09(5) 1 calc PR A 2
C8' C 0.164(3) 0.946(15) 0.172(4) 0.032(2) Uani 0.09(5) 1 d PD A 2
H8'A H 0.1415 0.9271 0.1257 0.047 Uiso 0.09(5) 1 calc PR A 2
H8'B H 0.1818 0.8547 0.1931 0.047 Uiso 0.09(5) 1 calc PR A 2
H8'C H 0.1947 1.0186 0.1761 0.047 Uiso 0.09(5) 1 calc PR A 2
C9' C 0.088(8) 1.136(14) 0.162(6) 0.103(5) Uani 0.09(5) 1 d PD A 2
H9'A H 0.0710 1.1927 0.1882 0.155 Uiso 0.09(5) 1 calc PR A 2
H9'B H 0.0561 1.0980 0.1238 0.155 Uiso 0.09(5) 1 calc PR A 2
H9'C H 0.1131 1.1998 0.1494 0.155 Uiso 0.09(5) 1 calc PR A 2
C10 C 0.1143(2) 1.0986(5) 0.4228(3) 0.0379(13) Uani 0.498(9) 1 d PD A 1
H10A H 0.0737 1.0585 0.4022 0.046 Uiso 0.498(9) 1 calc PR A 1
C11 C 0.1152(5) 1.2650(10) 0.4473(5) 0.0351(18) Uani 0.498(9) 1 d PD A 1
H11A H 0.0933 1.3282 0.4106 0.053 Uiso 0.498(9) 1 calc PR A 1
H11B H 0.1558 1.2995 0.4670 0.053 Uiso 0.498(9) 1 calc PR A 1
H11C H 0.0973 1.2688 0.4791 0.053 Uiso 0.498(9) 1 calc PR A 1
C12 C 0.1476(2) 1.0321(7) 0.4883(2) 0.0466(16) Uani 1 1 d D A 1
H12A H 0.1517 0.9258 0.4838 0.070 Uiso 0.498(9) 1 calc PR A 1
H12B H 0.1262 1.0499 0.5163 0.070 Uiso 0.498(9) 1 calc PR A 1
H12C H 0.1864 1.0773 0.5073 0.070 Uiso 0.498(9) 1 calc PR A 1
C10' C 0.1143(2) 1.0986(5) 0.4228(3) 0.0379(13) Uani 0.502(9) 1 d PD A 2
H10B H 0.0841 1.0194 0.4067 0.046 Uiso 0.502(9) 1 calc PR A 2
C11' C 0.0785(5) 1.2412(10) 0.4092(5) 0.0351(18) Uani 0.502(9) 1 d PD A 2
H11D H 0.0568 1.2465 0.4374 0.053 Uiso 0.502(9) 1 calc PR A 2
H11E H 0.0511 1.2424 0.3641 0.053 Uiso 0.502(9) 1 calc PR A 2
H11F H 0.1049 1.3260 0.4175 0.053 Uiso 0.502(9) 1 calc PR A 2
C12' C 0.134(3) 1.092(6) 0.4961(9) 0.0466(16) Uani 0.00 1 d PD A 2
H12D H 0.0997 1.1067 0.5076 0.070 Uiso 0.502(9) 1 calc PR A 2
H12E H 0.1627 1.1686 0.5161 0.070 Uiso 0.502(9) 1 calc PR A 2
H12F H 0.1509 0.9949 0.5117 0.070 Uiso 0.502(9) 1 calc PR A 2
C13 C 0.0311(4) 1.1614(10) 0.2893(5) 0.026(2) Uani 0.50 1 d PD . .
H13A H 0.0519 1.2426 0.3144 0.031 Uiso 0.50 1 calc PR . .
C14 C -0.0298(4) 1.1632(9) 0.2551(5) 0.0196(18) Uani 0.50 1 d P . .
H14A H -0.0523 1.2459 0.2575 0.029 Uiso 0.50 1 calc PR . .
C15 C 0.0367(5) 0.5720(12) 0.2746(5) 0.028(2) Uani 0.50 1 d PD . .
H15A H 0.0610 0.4889 0.2920 0.034 Uiso 0.50 1 calc PR . .
C16 C -0.0078(5) 0.5691(10) 0.2141(5) 0.022(2) Uani 0.50 1 d P . .
H16A H -0.0145 0.4845 0.1874 0.033 Uiso 0.50 1 calc PR . .
C17 C 0.1436(2) 0.6531(5) 0.3849(2) 0.0302(11) Uani 1 1 d . . .
C18 C 0.1809(2) 0.6247(6) 0.4489(2) 0.0369(12) Uani 1 1 d . B .
H18A H 0.2210 0.6044 0.4586 0.044 Uiso 1 1 calc R . .
C19 C 0.1606(2) 0.6256(6) 0.4977(2) 0.0404(13) Uani 1 1 d . . .
H19A H 0.1864 0.6035 0.5406 0.048 Uiso 1 1 calc R B .
C20 C 0.1031(2) 0.6584(6) 0.4847(2) 0.0383(13) Uani 1 1 d . B .
H20A H 0.0898 0.6596 0.5190 0.046 Uiso 1 1 calc R . .
C21 C 0.0640(2) 0.6899(5) 0.4225(2) 0.0308(11) Uani 1 1 d . . .
C22 C 0.0851(2) 0.6840(5) 0.3727(2) 0.0265(11) Uani 1 1 d D B .
C23 C 0.1662(2) 0.6437(5) 0.3310(3) 0.0396(13) Uani 0.468(12) 1 d PD B 1
H23A H 0.1378 0.6867 0.2899 0.047 Uiso 0.468(12) 1 calc PR B 1
C24 C 0.2270(2) 0.7102(7) 0.3496(3) 0.0477(15) Uani 1 1 d D B 1
H24A H 0.2254 0.8159 0.3576 0.071 Uiso 0.468(12) 1 calc PR B 1
H24B H 0.2405 0.6954 0.3144 0.071 Uiso 0.468(12) 1 calc PR B 1
H24C H 0.2541 0.6620 0.3887 0.071 Uiso 0.468(12) 1 calc PR B 1
C25 C 0.1831(7) 0.4809(11) 0.3212(7) 0.041(2) Uani 0.468(12) 1 d PD B 1
H25A H 0.1480 0.4193 0.3063 0.061 Uiso 0.468(12) 1 calc PR B 1
H25B H 0.2112 0.4425 0.3622 0.061 Uiso 0.468(12) 1 calc PR B 1
H25C H 0.2008 0.4796 0.2890 0.061 Uiso 0.468(12) 1 calc PR B 1
C23' C 0.1662(2) 0.6437(5) 0.3310(3) 0.0396(13) Uani 0.532(12) 1 d PD B 2
H23B H 0.1493 0.7252 0.2993 0.047 Uiso 0.532(12) 1 calc PR B 2
C24' C 0.2327(7) 0.640(5) 0.352(3) 0.0477(15) Uani 0.00 1 d PD B 2
H24D H 0.2493 0.7332 0.3737 0.071 Uiso 0.532(12) 1 calc PR B 2
H24E H 0.2426 0.6279 0.3142 0.071 Uiso 0.532(12) 1 calc PR B 2
H24F H 0.2488 0.5582 0.3819 0.071 Uiso 0.532(12) 1 calc PR B 2
C25' C 0.1515(6) 0.4937(11) 0.2963(6) 0.041(2) Uani 0.532(12) 1 d PD B 2
H25D H 0.1662 0.4912 0.2617 0.061 Uiso 0.532(12) 1 calc PR B 2
H25E H 0.1090 0.4798 0.2780 0.061 Uiso 0.532(12) 1 calc PR B 2
H25F H 0.1698 0.4148 0.3272 0.061 Uiso 0.532(12) 1 calc PR B 2
C26 C 0.0002(2) 0.7242(6) 0.4086(2) 0.0380(13) Uani 0.544(14) 1 d PD B 1
H26A H -0.0194 0.7657 0.3642 0.046 Uiso 0.544(14) 1 calc PR B 1
C27 C -0.0060(2) 0.8280(7) 0.4576(3) 0.0470(15) Uani 1 1 d D B 1
H27A H 0.0133 0.9214 0.4565 0.070 Uiso 0.544(14) 1 calc PR B 1
H27B H 0.0121 0.7843 0.5007 0.070 Uiso 0.544(14) 1 calc PR B 1
H27C H -0.0476 0.8458 0.4477 0.070 Uiso 0.544(14) 1 calc PR B 1
C28 C -0.0352(6) 0.5867(13) 0.4178(7) 0.054(3) Uani 0.544(14) 1 d PD B 1
H28A H -0.0337 0.5068 0.3892 0.081 Uiso 0.544(14) 1 calc PR B 1
H28B H -0.0760 0.6150 0.4073 0.081 Uiso 0.544(14) 1 calc PR B 1
H28C H -0.0178 0.5532 0.4627 0.081 Uiso 0.544(14) 1 calc PR B 1
C26' C 0.0002(2) 0.7242(6) 0.4086(2) 0.0380(13) Uani 0.456(14) 1 d PD B 2
H26B H -0.0143 0.8052 0.3762 0.046 Uiso 0.456(14) 1 calc PR B 2
C27' C -0.015(3) 0.757(6) 0.469(3) 0.0470(15) Uani 0.00 1 d PD B 2
H27D H 0.0036 0.8495 0.4889 0.070 Uiso 0.456(14) 1 calc PR B 2
H27E H 0.0001 0.6764 0.5002 0.070 Uiso 0.456(14) 1 calc PR B 2
H27F H -0.0572 0.7644 0.4557 0.070 Uiso 0.456(14) 1 calc PR B 2
C28' C -0.0350(7) 0.5844(16) 0.3839(9) 0.054(3) Uani 0.456(14) 1 d PD B 2
H28D H -0.0764 0.6040 0.3743 0.081 Uiso 0.456(14) 1 calc PR B 2
H28E H -0.0209 0.5073 0.4168 0.081 Uiso 0.456(14) 1 calc PR B 2
H28F H -0.0304 0.5515 0.3446 0.081 Uiso 0.456(14) 1 calc PR B 2
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr N2 81.0(2) 2 . ?
N2 Cr N1 159.49(15) 2 . ?
N2 Cr N1 102.30(15) . . ?
N2 Cr N1 102.30(15) 2 2 ?
N2 Cr N1 159.49(15) . 2 ?
N1 Cr N1 81.8(2) . 2 ?
C13 N1 C6 110.7(5) . . ?
C14 N1 C6 111.7(4) 2 . ?
C13 N1 Cr 112.2(4) . . ?
C14 N1 Cr 105.7(4) 2 . ?
C6 N1 Cr 136.3(3) . . ?
C15 N2 C22 112.1(5) . . ?
C16 N2 C22 112.0(5) 2 . ?
C15 N2 Cr 112.6(5) . . ?
C16 N2 Cr 107.5(4) 2 . ?
C22 N2 Cr 134.9(3) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 C7 119.7(4) . . ?
C6 C1 C7 121.7(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 119.9(4) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C10 119.5(4) . . ?
C6 C5 C10 122.3(4) . . ?
C1 C6 C5 121.0(4) . . ?
C1 C6 N1 119.0(4) . . ?
C5 C6 N1 119.8(4) . . ?
C8 C7 C1 113.1(5) . . ?
C8 C7 C9 109.4(6) . . ?
C1 C7 C9 110.1(6) . . ?
C12 C10 C5 112.3(4) . . ?
C12 C10 C11 96.4(6) . . ?
C5 C10 C11 110.0(5) . . ?
N1 C13 C14 114.9(8) . . ?
C13 C14 N1 118.8(7) . 2 ?
N2 C15 C16 116.1(10) . . ?
C15 C16 N2 117.9(9) . 2 ?
C22 C17 C18 117.5(5) . . ?
C22 C17 C23 122.0(4) . . ?
C18 C17 C23 120.5(5) . . ?
C19 C18 C17 121.3(5) . . ?
C18 C19 C20 120.1(4) . . ?
C19 C20 C21 121.6(5) . . ?
C20 C21 C22 117.6(5) . . ?
C20 C21 C26 121.1(5) . . ?
C22 C21 C26 121.3(4) . . ?
C17 C22 C21 121.9(4) . . ?
C17 C22 N2 119.6(4) . . ?
C21 C22 N2 118.3(4) . . ?
C17 C23 C24 112.9(4) . . ?
C17 C23 C25 111.3(6) . . ?
C24 C23 C25 97.0(7) . . ?
C27 C26 C21 111.7(4) . . ?
C27 C26 C28 100.2(7) . . ?
C21 C26 C28 113.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr N2 2.030(4) 2 ?
Cr N2 2.030(4) . ?
Cr N1 2.035(4) . ?
Cr N1 2.035(4) 2 ?
N1 C13 1.334(10) . ?
N1 C14 1.446(9) 2 ?
N1 C6 1.451(5) . ?
N2 C15 1.328(11) . ?
N2 C16 1.431(10) 2 ?
N2 C22 1.446(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.397(7) . ?
C1 C7 1.525(7) . ?
C2 C3 1.370(7) . ?
C3 C4 1.383(7) . ?
C4 C5 1.396(6) . ?
C5 C6 1.404(7) . ?
C5 C10 1.529(7) . ?
C7 C8 1.519(7) . ?
C7 C9 1.547(9) . ?
C10 C12 1.509(7) . ?
C10 C11 1.605(10) . ?
C13 C14 1.406(12) . ?
C14 N1 1.446(9) 2 ?
C15 C16 1.382(12) . ?
C16 N2 1.431(10) 2 ?
C17 C22 1.396(7) . ?
C17 C18 1.403(7) . ?
C17 C23 1.523(7) . ?
C18 C19 1.374(7) . ?
C19 C20 1.373(8) . ?
C20 C21 1.390(7) . ?
C21 C22 1.410(7) . ?
C21 C26 1.521(7) . ?
C23 C24 1.523(7) . ?
C23 C25 1.575(11) . ?
C26 C27 1.504(7) . ?
C26 C28 1.586(12) . ?
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
N2 Cr N1 C13 125.4(6) 2 . . . ?
N2 Cr N1 C13 -137.4(6) . . . . ?
N1 Cr N1 C13 22.1(5) 2 . . . ?
N2 Cr N1 C14 82.0(6) 2 . . 2 ?
N2 Cr N1 C14 179.2(5) . . . 2 ?
N1 Cr N1 C14 -21.2(4) 2 . . 2 ?
N2 Cr N1 C6 -66.2(7) 2 . . . ?
N2 Cr N1 C6 31.0(5) . . . . ?
N1 Cr N1 C6 -169.5(5) 2 . . . ?
N2 Cr N2 C15 18.9(6) 2 . . . ?
N1 Cr N2 C15 -140.5(6) . . . . ?
N1 Cr N2 C15 120.0(7) 2 . . . ?
N2 Cr N2 C16 -18.6(5) 2 . . 2 ?
N1 Cr N2 C16 -178.0(6) . . . 2 ?
N1 Cr N2 C16 82.4(7) 2 . . 2 ?
N2 Cr N2 C22 -169.0(5) 2 . . . ?
N1 Cr N2 C22 31.6(5) . . . . ?
N1 Cr N2 C22 -67.9(7) 2 . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C7 C1 C2 C3 179.2(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C3 C4 C5 -3.1(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C3 C4 C5 C10 -176.5(4) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
C7 C1 C6 C5 179.4(4) . . . . ?
C2 C1 C6 N1 172.2(4) . . . . ?
C7 C1 C6 N1 -6.3(7) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C10 C5 C6 C1 179.1(4) . . . . ?
C4 C5 C6 N1 -173.3(4) . . . . ?
C10 C5 C6 N1 4.8(6) . . . . ?
C13 N1 C6 C1 -114.5(7) . . . . ?
C14 N1 C6 C1 -70.0(6) 2 . . . ?
Cr N1 C6 C1 76.9(6) . . . . ?
C13 N1 C6 C5 59.9(7) . . . . ?
C14 N1 C6 C5 104.4(6) 2 . . . ?
Cr N1 C6 C5 -108.6(5) . . . . ?
C2 C1 C7 C8 45.7(9) . . . . ?
C6 C1 C7 C8 -135.9(8) . . . . ?
C2 C1 C7 C9 -77.0(11) . . . . ?
C6 C1 C7 C9 101.4(11) . . . . ?
C4 C5 C10 C12 -42.5(6) . . . . ?
C6 C5 C10 C12 139.5(5) . . . . ?
C4 C5 C10 C11 63.7(7) . . . . ?
C6 C5 C10 C11 -114.3(6) . . . . ?
C14 N1 C13 C14 72.1(11) 2 . . . ?
C6 N1 C13 C14 171.7(9) . . . . ?
Cr N1 C13 C14 -16.8(12) . . . . ?
N1 C13 C14 N1 -2.5(16) . . . 2 ?
C16 N2 C15 C16 74.3(16) 2 . . . ?
C22 N2 C15 C16 171.6(11) . . . . ?
Cr N2 C15 C16 -14.4(15) . . . . ?
N2 C15 C16 N2 -2(2) . . . 2 ?
C22 C17 C18 C19 0.7(8) . . . . ?
C23 C17 C18 C19 -176.8(5) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C19 C20 C21 C26 179.2(5) . . . . ?
C18 C17 C22 C21 1.3(7) . . . . ?
C23 C17 C22 C21 178.8(4) . . . . ?
C18 C17 C22 N2 -173.1(4) . . . . ?
C23 C17 C22 N2 4.4(7) . . . . ?
C20 C21 C22 C17 -2.3(7) . . . . ?
C26 C21 C22 C17 179.8(4) . . . . ?
C20 C21 C22 N2 172.2(4) . . . . ?
C26 C21 C22 N2 -5.7(7) . . . . ?
C15 N2 C22 C17 64.4(8) . . . . ?
C16 N2 C22 C17 102.9(7) 2 . . . ?
Cr N2 C22 C17 -107.7(5) . . . . ?
C15 N2 C22 C21 -110.2(7) . . . . ?
C16 N2 C22 C21 -71.8(7) 2 . . . ?
Cr N2 C22 C21 77.7(6) . . . . ?
C22 C17 C23 C24 141.3(5) . . . . ?
C18 C17 C23 C24 -41.3(6) . . . . ?
C22 C17 C23 C25 -110.8(8) . . . . ?
C18 C17 C23 C25 66.6(8) . . . . ?
C20 C21 C26 C27 44.1(7) . . . . ?
C22 C21 C26 C27 -138.1(5) . . . . ?
C20 C21 C26 C28 -68.2(8) . . . . ?
C22 C21 C26 C28 109.6(8) . . . . ?
