#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:14:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178712 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/23/4082343.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_4082343
loop_
_publ_author_name
'Duke, Charles B.'
'Letterman, Roger G.'
'Johnson, Jermaine O.'
'Barr, James W.'
'Hu, Songnan'
'Ross, Charles R.'
'Webster, Charles Edwin'
'Burkey, Theodore J.'
_publ_section_title
;
 Photochemistry of Chromium Arene Tricarbonyl Complexes with Tethered
 Pyridinyl and Propenyl Groups: Investigations of the Effect of Ring Size
 on Chelate Formation, Structure, and Linkage Isomerization
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              485
_journal_paper_doi               10.1021/om400928k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C17 H15 Cr N O2'
_chemical_formula_weight         317.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.710(2)
_cell_angle_beta                 94.853(3)
_cell_angle_gamma                108.797(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8042(4)
_cell_length_b                   7.8665(4)
_cell_length_c                   12.8562(8)
_cell_measurement_temperature    173(2)
_cell_volume                     697.01(7)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'Raster3D (Merritt, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  'osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15258
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         69.49
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    6.777
_exptl_absorpt_correction_T_max  0.5227
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.4984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2442
_reflns_number_total             2516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400928k_si_002.cif
_cod_data_source_block           crpycc5_ccc
_cod_database_code               4082343
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr Cr 0.68693(4) 0.73409(4) 0.36494(3) 0.01465(14) Uani 1 1 d .
C1O C 0.7240(3) 0.8358(3) 0.51757(18) 0.0193(4) Uani 1 1 d .
O1 O 0.7469(2) 0.9010(2) 0.61389(13) 0.0263(4) Uani 1 1 d .
C2O C 0.7796(3) 0.9848(3) 0.37279(17) 0.0192(4) Uani 1 1 d .
O2 O 0.8432(2) 1.1437(2) 0.37971(13) 0.0270(4) Uani 1 1 d .
C1 C 0.5650(3) 0.4450(3) 0.24240(18) 0.0204(4) Uani 1 1 d .
C2 C 0.6819(3) 0.5616(3) 0.19163(18) 0.0220(5) Uani 1 1 d .
H2 H 0.6355 0.5649 0.1218 0.026 Uiso 1 1 calc R
C3 C 0.8669(3) 0.6718(3) 0.24599(19) 0.0233(5) Uani 1 1 d .
H3 H 0.9445 0.7525 0.2133 0.028 Uiso 1 1 calc R
C4 C 0.9385(3) 0.6646(3) 0.3474(2) 0.0232(5) Uani 1 1 d .
H4 H 1.0630 0.7410 0.3841 0.028 Uiso 1 1 calc R
C5 C 0.8232(3) 0.5423(3) 0.39420(19) 0.0229(5) Uani 1 1 d .
H5 H 0.8710 0.5358 0.4628 0.027 Uiso 1 1 calc R
C6 C 0.6389(3) 0.4302(3) 0.34081(19) 0.0211(4) Uani 1 1 d .
H6 H 0.5641 0.3440 0.3715 0.025 Uiso 1 1 calc R
C7 C 0.3573(3) 0.3625(3) 0.19932(18) 0.0229(5) Uani 1 1 d .
H7 H 0.2965 0.3209 0.2575 0.027 Uiso 1 1 calc R
C8 C 0.3016(3) 0.1879(3) 0.09309(18) 0.0200(4) Uani 1 1 d .
C9 C 0.2158(3) 0.0061(3) 0.0971(2) 0.0281(5) Uani 1 1 d .
H9 H 0.1877 -0.0093 0.1650 0.034 Uiso 1 1 calc R
C10 C 0.1718(4) -0.1524(3) 0.0008(2) 0.0335(6) Uani 1 1 d .
H10 H 0.1128 -0.2781 0.0013 0.040 Uiso 1 1 calc R
C11 C 0.2154(3) -0.1243(4) -0.0960(2) 0.0295(5) Uani 1 1 d .
H11 H 0.1865 -0.2296 -0.1637 0.035 Uiso 1 1 calc R
C12 C 0.3019(3) 0.0613(4) -0.09145(19) 0.0296(5) Uani 1 1 d .
H12 H 0.3337 0.0805 -0.1578 0.036 Uiso 1 1 calc R
N N 0.3440(3) 0.2156(3) 0.00004(16) 0.0269(4) Uani 1 1 d .
C13 C 0.3061(3) 0.5296(3) 0.1888(2) 0.0262(5) Uani 1 1 d .
H13A H 0.1706 0.4943 0.1799 0.031 Uiso 1 1 calc R
H13B H 0.3423 0.5552 0.1215 0.031 Uiso 1 1 calc R
C14 C 0.4028(3) 0.7111(3) 0.29167(19) 0.0257(5) Uani 1 1 d .
H14 H 0.4638 0.8289 0.2815 0.031 Uiso 1 1 calc R
C15 C 0.4042(3) 0.7089(4) 0.3983(2) 0.0275(5) Uani 1 1 d .
H15A H 0.3439 0.5923 0.4099 0.033 Uiso 1 1 calc R
H15B H 0.4655 0.8241 0.4603 0.033 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
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'
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'
Cr Cr -0.1635 2.4439 '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_publ_flag
C2O Cr C1O 85.05(9) ?
C2O Cr C1 140.43(9) ?
C1O Cr C1 134.33(9) ?
C2O Cr C5 131.91(9) ?
C1O Cr C5 85.36(9) ?
C1 Cr C5 67.28(8) ?
C2O Cr C4 99.24(9) ?
C1O Cr C4 100.03(9) ?
C1 Cr C4 80.09(8) ?
C5 Cr C4 37.17(9) ?
C2O Cr C3 88.15(9) ?
C1O Cr C3 134.18(9) ?
C1 Cr C3 67.57(8) ?
C5 Cr C3 66.38(9) ?
C4 Cr C3 36.84(9) ?
C2O Cr C6 165.74(9) ?
C1O Cr C6 100.47(9) ?
C1 Cr C6 37.15(8) ?
C5 Cr C6 36.99(8) ?
C4 Cr C6 66.97(8) ?
C3 Cr C6 78.56(8) ?
C2O Cr C2 105.29(9) ?
C1O Cr C2 164.17(9) ?
C1 Cr C2 37.78(8) ?
C5 Cr C2 78.82(8) ?
C4 Cr C2 66.89(8) ?
C3 Cr C2 37.01(8) ?
C6 Cr C2 66.78(8) ?
C2O Cr C15 100.55(9) ?
C1O Cr C15 75.91(9) ?
C1 Cr C15 88.37(9) ?
C5 Cr C15 122.32(9) ?
C4 Cr C15 159.34(9) ?
C3 Cr C15 149.63(9) ?
C6 Cr C15 93.56(9) ?
C2 Cr C15 112.96(9) ?
C2O Cr C14 89.42(9) ?
C1O Cr C14 108.47(9) ?
C1 Cr C14 75.71(8) ?
C5 Cr C14 138.08(9) ?
C4 Cr C14 150.83(9) ?
C3 Cr C14 116.72(9) ?
C6 Cr C14 101.10(9) ?
C2 Cr C14 83.98(8) ?
C15 Cr C14 35.55(9) ?
O1 C1O Cr 179.6(2) ?
O2 C2O Cr 177.89(19) ?
C6 C1 C2 119.65(19) ?
C6 C1 C7 120.2(2) ?
C2 C1 C7 119.5(2) ?
C6 C1 Cr 72.96(12) ?
C2 C1 Cr 72.75(12) ?
C7 C1 Cr 117.97(15) y
C3 C2 C1 119.2(2) ?
C3 C2 Cr 71.35(12) ?
C1 C2 Cr 69.47(12) ?
C3 C2 H2 120.4 ?
C1 C2 H2 120.4 ?
Cr C2 H2 131.5 ?
C4 C3 C2 121.0(2) ?
C4 C3 Cr 71.52(13) ?
C2 C3 Cr 71.64(12) ?
C4 C3 H3 119.5 ?
C2 C3 H3 119.5 ?
Cr C3 H3 129.9 ?
C3 C4 C5 119.1(2) ?
C3 C4 Cr 71.65(12) ?
C5 C4 Cr 71.12(12) ?
C3 C4 H4 120.5 ?
C5 C4 H4 120.5 ?
Cr C4 H4 129.0 ?
C6 C5 C4 120.7(2) ?
C6 C5 Cr 71.88(12) ?
C4 C5 Cr 71.71(12) ?
C6 C5 H5 119.6 ?
C4 C5 H5 119.6 ?
Cr C5 H5 129.2 ?
C1 C6 C5 120.1(2) ?
C1 C6 Cr 69.89(12) ?
C5 C6 Cr 71.13(12) ?
C1 C6 H6 120.0 ?
C5 C6 H6 120.0 ?
Cr C6 H6 131.9 ?
C1 C7 C8 111.22(19) y
C1 C7 C13 105.72(18) y
C8 C7 C13 115.45(19) ?
C1 C7 H7 108.1 ?
C8 C7 H7 108.1 ?
C13 C7 H7 108.1 ?
N C8 C9 122.4(2) ?
N C8 C7 118.1(2) y
C9 C8 C7 119.5(2) ?
C10 C9 C8 119.0(2) ?
C10 C9 H9 120.5 ?
C8 C9 H9 120.5 ?
C11 C10 C9 118.8(2) ?
C11 C10 H10 120.6 ?
C9 C10 H10 120.6 ?
C12 C11 C10 117.9(2) ?
C12 C11 H11 121.0 ?
C10 C11 H11 121.0 ?
N C12 C11 124.2(2) ?
N C12 H12 117.9 ?
C11 C12 H12 117.9 ?
C8 N C12 117.7(2) ?
C7 C13 C14 111.06(18) y
C7 C13 H13A 109.4 ?
C14 C13 H13A 109.4 ?
C7 C13 H13B 109.4 ?
C14 C13 H13B 109.4 ?
H13A C13 H13B 108.0 ?
C15 C14 C13 122.1(2) y
C15 C14 Cr 71.35(13) ?
C13 C14 Cr 112.46(15) ?
C15 C14 H14 118.9 ?
C13 C14 H14 118.9 ?
Cr C14 H14 86.3 ?
C14 C15 Cr 73.10(13) ?
C14 C15 H15A 120.0 ?
Cr C15 H15A 111.4 ?
C14 C15 H15B 120.0 ?
Cr C15 H15B 85.8 ?
H15A C15 H15B 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr C2O 1.836(2) y
Cr C1O 1.837(2) y
Cr C1 2.175(2) y
Cr C5 2.205(2) y
Cr C4 2.213(2) y
Cr C3 2.214(2) y
Cr C6 2.214(2) y
Cr C2 2.218(2) y
Cr C15 2.241(2) y
Cr C14 2.263(2) y
C1O O1 1.160(3) y
C2O O2 1.158(3) y
C1 C6 1.399(3) ?
C1 C2 1.423(3) ?
C1 C7 1.519(3) ?
C2 C3 1.407(3) ?
C2 H2 0.9500 ?
C3 C4 1.399(3) ?
C3 H3 0.9500 ?
C4 C5 1.408(3) ?
C4 H4 0.9500 ?
C5 C6 1.402(3) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 C8 1.521(3) ?
C7 C13 1.531(3) ?
C7 H7 1.0000 ?
C8 N 1.329(3) ?
C8 C9 1.389(3) ?
C9 C10 1.386(4) ?
C9 H9 0.9500 ?
C10 C11 1.379(4) ?
C10 H10 0.9500 ?
C11 C12 1.377(4) ?
C11 H11 0.9500 ?
C12 N 1.332(3) ?
C12 H12 0.9500 ?
C13 C14 1.532(3) ?
C13 H13A 0.9900 ?
C13 H13B 0.9900 ?
C14 C15 1.375(3) y
C14 H14 0.9500 ?
C15 H15A 0.9500 ?
C15 H15B 0.9500 ?
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_publ_flag
C2O Cr C1 C6 157.26(15) ?
C1O Cr C1 C6 -29.67(18) ?
C5 Cr C1 C6 28.21(13) ?
C4 Cr C1 C6 64.71(13) ?
C3 Cr C1 C6 100.92(14) ?
C2 Cr C1 C6 129.57(19) ?
C15 Cr C1 C6 -98.08(14) ?
C14 Cr C1 C6 -131.69(14) ?
C2O Cr C1 C2 27.7(2) ?
C1O Cr C1 C2 -159.24(14) ?
C5 Cr C1 C2 -101.36(14) ?
C4 Cr C1 C2 -64.85(13) ?
C3 Cr C1 C2 -28.64(13) ?
C6 Cr C1 C2 -129.57(19) ?
C15 Cr C1 C2 132.36(14) ?
C14 Cr C1 C2 98.74(14) ?
C2O Cr C1 C7 -87.1(2) ?
C1O Cr C1 C7 86.0(2) ?
C5 Cr C1 C7 143.88(19) ?
C4 Cr C1 C7 -179.61(18) ?
C3 Cr C1 C7 -143.40(19) ?
C6 Cr C1 C7 115.7(2) ?
C2 Cr C1 C7 -114.8(2) ?
C15 Cr C1 C7 17.60(17) ?
C14 Cr C1 C7 -16.02(17) ?
C6 C1 C2 C3 -4.9(3) ?
C7 C1 C2 C3 165.93(19) ?
Cr C1 C2 C3 53.07(18) ?
C6 C1 C2 Cr -58.00(18) ?
C7 C1 C2 Cr 112.87(19) ?
C2O Cr C2 C3 65.27(14) ?
C1O Cr C2 C3 -64.2(3) ?
C1 Cr C2 C3 -132.60(19) ?
C5 Cr C2 C3 -65.40(13) ?
C4 Cr C2 C3 -28.41(13) ?
C6 Cr C2 C3 -102.16(14) ?
C15 Cr C2 C3 174.06(13) ?
C14 Cr C2 C3 153.01(14) ?
C2O Cr C2 C1 -162.13(13) ?
C1O Cr C2 C1 68.4(3) ?
C5 Cr C2 C1 67.19(13) ?
C4 Cr C2 C1 104.19(14) ?
C3 Cr C2 C1 132.60(19) ?
C6 Cr C2 C1 30.44(12) ?
C15 Cr C2 C1 -53.34(15) ?
C14 Cr C2 C1 -74.39(13) ?
C1 C2 C3 C4 1.7(3) ?
Cr C2 C3 C4 53.89(19) ?
C1 C2 C3 Cr -52.19(18) ?
C2O Cr C3 C4 108.12(14) ?
C1O Cr C3 C4 26.86(18) ?
C1 Cr C3 C4 -103.92(14) ?
C5 Cr C3 C4 -29.91(13) ?
C6 Cr C3 C4 -66.69(13) ?
C2 Cr C3 C4 -133.12(19) ?
C15 Cr C3 C4 -143.99(18) ?
C14 Cr C3 C4 -163.46(13) ?
C2O Cr C3 C2 -118.76(14) ?
C1O Cr C3 C2 159.97(14) ?
C1 Cr C3 C2 29.20(13) ?
C5 Cr C3 C2 103.21(14) ?
C4 Cr C3 C2 133.12(19) ?
C6 Cr C3 C2 66.43(13) ?
C15 Cr C3 C2 -10.9(2) ?
C14 Cr C3 C2 -30.34(15) ?
C2 C3 C4 C5 1.0(3) ?
Cr C3 C4 C5 54.93(19) ?
C2 C3 C4 Cr -53.94(19) ?
C2O Cr C4 C3 -74.23(14) ?
C1O Cr C4 C3 -160.79(13) ?
C1 Cr C4 C3 65.62(13) ?
C5 Cr C4 C3 130.88(19) ?
C6 Cr C4 C3 102.01(14) ?
C2 Cr C4 C3 28.54(12) ?
C15 Cr C4 C3 122.6(2) ?
C14 Cr C4 C3 31.4(2) ?
C2O Cr C4 C5 154.89(14) ?
C1O Cr C4 C5 68.33(14) ?
C1 Cr C4 C5 -65.26(14) ?
C3 Cr C4 C5 -130.88(19) ?
C6 Cr C4 C5 -28.86(13) ?
C2 Cr C4 C5 -102.34(14) ?
C15 Cr C4 C5 -8.3(3) ?
C14 Cr C4 C5 -99.4(2) ?
C3 C4 C5 C6 -0.5(3) ?
Cr C4 C5 C6 54.72(19) ?
C3 C4 C5 Cr -55.19(19) ?
C2O Cr C5 C6 -166.66(13) ?
C1O Cr C5 C6 114.25(14) ?
C1 Cr C5 C6 -28.32(13) ?
C4 Cr C5 C6 -132.4(2) ?
C3 Cr C5 C6 -102.75(15) ?
C2 Cr C5 C6 -66.07(14) ?
C15 Cr C5 C6 44.14(17) ?
C14 Cr C5 C6 1.6(2) ?
C2O Cr C5 C4 -34.25(18) ?
C1O Cr C5 C4 -113.34(14) ?
C1 Cr C5 C4 104.09(15) ?
C3 Cr C5 C4 29.65(13) ?
C6 Cr C5 C4 132.4(2) ?
C2 Cr C5 C4 66.34(14) ?
C15 Cr C5 C4 176.55(13) ?
C14 Cr C5 C4 133.99(15) ?
C2 C1 C6 C5 5.5(3) ?
C7 C1 C6 C5 -165.3(2) ?
Cr C1 C6 C5 -52.41(19) ?
C2 C1 C6 Cr 57.90(18) ?
C7 C1 C6 Cr -112.90(19) ?
C4 C5 C6 C1 -2.8(3) ?
Cr C5 C6 C1 51.84(18) ?
C4 C5 C6 Cr -54.64(19) ?
C2O Cr C6 C1 -89.4(4) ?
C1O Cr C6 C1 158.89(13) ?
C5 Cr C6 C1 -133.6(2) ?
C4 Cr C6 C1 -104.56(14) ?
C3 Cr C6 C1 -67.82(13) ?
C2 Cr C6 C1 -30.92(13) ?
C15 Cr C6 C1 82.57(14) ?
C14 Cr C6 C1 47.51(14) ?
C2O Cr C6 C5 44.2(4) ?
C1O Cr C6 C5 -67.54(15) ?
C1 Cr C6 C5 133.6(2) ?
C4 Cr C6 C5 29.00(14) ?
C3 Cr C6 C5 65.75(14) ?
C2 Cr C6 C5 102.64(15) ?
C15 Cr C6 C5 -143.87(14) ?
C14 Cr C6 C5 -178.93(14) ?
C6 C1 C7 C8 -110.4(2) ?
C2 C1 C7 C8 78.8(3) y
Cr C1 C7 C8 163.85(15) y
C6 C1 C7 C13 123.5(2) ?
C2 C1 C7 C13 -47.3(3) y
Cr C1 C7 C13 37.8(2) y
C1 C7 C8 N -71.6(3) y
C13 C7 C8 N 48.8(3) ?
C1 C7 C8 C9 105.8(2) ?
C13 C7 C8 C9 -133.7(2) ?
N C8 C9 C10 -0.3(4) ?
C7 C8 C9 C10 -177.6(2) ?
C8 C9 C10 C11 0.2(4) ?
C9 C10 C11 C12 0.4(4) ?
C10 C11 C12 N -1.0(4) ?
C9 C8 N C12 -0.3(3) ?
C7 C8 N C12 177.1(2) ?
C11 C12 N C8 0.9(4) ?
C1 C7 C13 C14 -44.6(2) y
C8 C7 C13 C14 -168.00(19) ?
C7 C13 C14 C15 -47.5(3) y
C7 C13 C14 Cr 33.9(2) y
C2O Cr C14 C15 -109.22(15) ?
C1O Cr C14 C15 -24.64(17) ?
C1 Cr C14 C15 107.83(16) ?
C5 Cr C14 C15 79.51(19) ?
C4 Cr C14 C15 142.65(19) ?
C3 Cr C14 C15 163.15(14) ?
C6 Cr C14 C15 80.47(15) ?
C2 Cr C14 C15 145.34(15) ?
C2O Cr C14 C13 132.90(17) ?
C1O Cr C14 C13 -142.52(16) ?
C1 Cr C14 C13 -10.05(16) ?
C5 Cr C14 C13 -38.4(2) ?
C4 Cr C14 C13 24.8(3) ?
C3 Cr C14 C13 45.26(19) ?
C6 Cr C14 C13 -37.41(18) ?
C2 Cr C14 C13 27.46(17) ?
C15 Cr C14 C13 -117.9(2) ?
C13 C14 C15 Cr 105.3(2) ?
C2O Cr C15 C14 73.83(16) ?
C1O Cr C15 C14 155.94(16) ?
C1 Cr C15 C14 -67.35(15) ?
C5 Cr C15 C14 -128.98(15) ?
C4 Cr C15 C14 -123.1(2) ?
C3 Cr C15 C14 -30.8(2) ?
C6 Cr C15 C14 -104.15(15) ?
C2 Cr C15 C14 -37.90(16) ?
