#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007722.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_7007722
loop_
_publ_author_name
'Fritsch, Joseph M.'
'Thoreson, Kristen A.'
'McNeill, Kristopher'
_publ_section_title
;
 Synthesis and structures of acyclic monoanionic tetradentate aza
 beta-diketiminate complexes of magnesium, zinc, and cadmium.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4814
_journal_page_last               4820
_journal_paper_doi               10.1039/b609616f
_journal_year                    2006
_chemical_formula_sum            'C28 H21 Cl N4 Zn'
_chemical_formula_weight         514.31
_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                96.338(2)
_cell_angle_beta                 96.555(2)
_cell_angle_gamma                113.305(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1946(13)
_cell_length_b                   10.9583(16)
_cell_length_c                   12.4820(18)
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.45
_cell_volume                     1130.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11042
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0375
_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)+(0.0307P)²+0.6147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3530
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609616f.txt
_cod_data_source_block           02171m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               7007722
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.53639(4) 0.32330(3) 0.17655(2) 0.02924(10) Uani 1 1 d . . .
Cl Cl 0.72375(8) 0.54231(7) 0.20949(6) 0.03907(18) Uani 1 1 d . . .
N2 N 0.3059(3) 0.3349(2) 0.15902(18) 0.0324(5) Uani 1 1 d . . .
N4 N 0.5543(3) 0.2741(2) 0.00803(17) 0.0318(5) Uani 1 1 d . . .
C22 C 0.7334(3) 0.1531(3) 0.4772(2) 0.0309(6) Uani 1 1 d . . .
C20 C 0.6536(3) 0.1902(3) 0.3832(2) 0.0299(6) Uani 1 1 d . . .
N3 N 0.6416(2) 0.1909(2) 0.18724(17) 0.0292(5) Uani 1 1 d . . .
N1 N 0.4738(3) 0.2932(2) 0.32880(17) 0.0309(5) Uani 1 1 d . . .
C18 C 0.6243(3) 0.1855(3) -0.0056(2) 0.0301(6) Uani 1 1 d . . .
C17 C 0.6757(3) 0.1416(3) 0.0897(2) 0.0290(6) Uani 1 1 d . . .
C19 C 0.6916(3) 0.1621(3) 0.2813(2) 0.0304(6) Uani 1 1 d . . .
H19A H 0.7597 0.1182 0.2788 0.036 Uiso 1 1 calc R . .
C13 C 0.6449(3) 0.1371(3) -0.1102(2) 0.0338(6) Uani 1 1 d . . .
C8 C 0.3537(3) 0.3350(2) 0.3528(2) 0.0311(6) Uani 1 1 d . . .
C15 C 0.7707(3) 0.0076(3) -0.0276(2) 0.0378(7) Uani 1 1 d . . .
H15A H 0.8224 -0.0500 -0.0337 0.045 Uiso 1 1 calc R . .
C26 C 0.8948(3) 0.2140(3) 0.6575(2) 0.0399(7) Uani 1 1 d . . .
H26A H 0.9417 0.2760 0.7221 0.048 Uiso 1 1 calc R . .
C27 C 0.8055(3) 0.2423(3) 0.5745(2) 0.0349(6) Uani 1 1 d . . .
H27A H 0.7939 0.3231 0.5845 0.042 Uiso 1 1 calc R . .
C24 C 0.8370(3) 0.0025(3) 0.5507(3) 0.0422(7) Uani 1 1 d . . .
H24A H 0.8450 -0.0799 0.5423 0.051 Uiso 1 1 calc R . .
C16 C 0.7478(3) 0.0533(3) 0.0756(2) 0.0337(6) Uani 1 1 d . . .
H16A H 0.7822 0.0234 0.1363 0.040 Uiso 1 1 calc R . .
C14 C 0.7186(3) 0.0459(3) -0.1197(2) 0.0388(7) Uani 1 1 d . . .
H14A H 0.7315 0.0124 -0.1881 0.047 Uiso 1 1 calc R . .
C23 C 0.7471(3) 0.0300(3) 0.4678(2) 0.0362(6) Uani 1 1 d . . .
H23A H 0.6951 -0.0342 0.4050 0.043 Uiso 1 1 calc R . .
C4 C 0.1295(3) 0.3851(3) 0.2716(2) 0.0355(6) Uani 1 1 d . . .
C1 C 0.2194(3) 0.3483(3) 0.0724(2) 0.0380(7) Uani 1 1 d . . .
H1A H 0.2480 0.3358 0.0043 0.046 Uiso 1 1 calc R . .
C9 C 0.2621(3) 0.3522(2) 0.2592(2) 0.0309(6) Uani 1 1 d . . .
C11 C 0.5235(4) 0.2734(3) -0.1855(2) 0.0427(7) Uani 1 1 d . . .
H11A H 0.4886 0.3057 -0.2445 0.051 Uiso 1 1 calc R . .
C12 C 0.5891(3) 0.1828(3) -0.2012(2) 0.0409(7) Uani 1 1 d . . .
H12A H 0.5972 0.1510 -0.2715 0.049 Uiso 1 1 calc R . .
C10 C 0.5094(3) 0.3171(3) -0.0796(2) 0.0367(7) Uani 1 1 d . . .
H10A H 0.4658 0.3801 -0.0699 0.044 Uiso 1 1 calc R . .
C21 C 0.5446(3) 0.2471(3) 0.4023(2) 0.0313(6) Uani 1 1 d . . .
H21A H 0.5201 0.2529 0.4724 0.038 Uiso 1 1 calc R . .
C3 C 0.0434(3) 0.4000(3) 0.1765(3) 0.0434(7) Uani 1 1 d . . .
H3A H -0.0429 0.4233 0.1814 0.052 Uiso 1 1 calc R . .
C25 C 0.9152(3) 0.0949(3) 0.6458(2) 0.0391(7) Uani 1 1 d . . .
C7 C 0.3143(3) 0.3587(3) 0.4539(2) 0.0377(7) Uani 1 1 d . . .
H7A H 0.3763 0.3532 0.5160 0.045 Uiso 1 1 calc R . .
C2 C 0.0867(3) 0.3805(3) 0.0781(3) 0.0444(7) Uani 1 1 d . . .
H2A H 0.0291 0.3882 0.0149 0.053 Uiso 1 1 calc R . .
C6 C 0.1832(4) 0.3908(3) 0.4657(3) 0.0434(7) Uani 1 1 d . . .
H6A H 0.1587 0.4048 0.5350 0.052 Uiso 1 1 calc R . .
C5 C 0.0914(3) 0.4019(3) 0.3771(3) 0.0432(7) Uani 1 1 d . . .
H5A H 0.0029 0.4207 0.3861 0.052 Uiso 1 1 calc R . .
C28 C 1.0230(4) 0.0681(4) 0.7320(3) 0.0563(9) Uani 1 1 d . . .
H28A H 0.9811 -0.0268 0.7340 0.084 Uiso 1 1 calc R . .
H28B H 1.0271 0.1163 0.8021 0.084 Uiso 1 1 calc R . .
H28C H 1.1293 0.0978 0.7145 0.084 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N3 Zn N1 88.93(8) . . ?
N3 Zn N4 78.71(8) . . ?
N1 Zn N4 158.57(8) . . ?
N3 Zn N2 142.57(8) . . ?
N1 Zn N2 78.07(8) . . ?
N4 Zn N2 101.22(8) . . ?
N3 Zn Cl 111.70(6) . . ?
N1 Zn Cl 102.97(6) . . ?
N4 Zn Cl 97.87(6) . . ?
N2 Zn Cl 105.42(6) . . ?
C1 N2 C9 118.0(2) . . ?
C1 N2 Zn 130.04(19) . . ?
C9 N2 Zn 110.99(16) . . ?
C10 N4 C18 118.0(2) . . ?
C10 N4 Zn 129.79(18) . . ?
C18 N4 Zn 112.17(16) . . ?
C27 C22 C23 117.4(2) . . ?
C27 C22 C20 121.4(2) . . ?
C23 C22 C20 121.1(2) . . ?
C19 C20 C21 124.8(2) . . ?
C19 C20 C22 116.4(2) . . ?
C21 C20 C22 118.8(2) . . ?
C19 N3 C17 120.0(2) . . ?
C19 N3 Zn 123.54(17) . . ?
C17 N3 Zn 116.08(16) . . ?
C21 N1 C8 120.9(2) . . ?
C21 N1 Zn 124.84(18) . . ?
C8 N1 Zn 114.15(16) . . ?
N4 C18 C13 121.7(2) . . ?
N4 C18 C17 117.8(2) . . ?
C13 C18 C17 120.4(2) . . ?
C16 C17 N3 127.2(2) . . ?
C16 C17 C18 117.6(2) . . ?
N3 C17 C18 115.2(2) . . ?
N3 C19 C20 127.4(2) . . ?
C14 C13 C12 123.0(3) . . ?
C14 C13 C18 119.5(2) . . ?
C12 C13 C18 117.6(2) . . ?
C7 C8 N1 127.5(2) . . ?
C7 C8 C9 118.0(2) . . ?
N1 C8 C9 114.5(2) . . ?
C14 C15 C16 121.3(3) . . ?
C25 C26 C27 121.0(3) . . ?
C22 C27 C26 121.5(3) . . ?
C25 C24 C23 121.4(3) . . ?
C17 C16 C15 121.8(3) . . ?
C15 C14 C13 119.4(3) . . ?
C24 C23 C22 120.9(3) . . ?
C3 C4 C5 123.6(3) . . ?
C3 C4 C9 117.5(3) . . ?
C5 C4 C9 119.0(3) . . ?
N2 C1 C2 123.4(3) . . ?
N2 C9 C4 121.9(2) . . ?
N2 C9 C8 118.1(2) . . ?
C4 C9 C8 120.0(2) . . ?
C12 C11 C10 119.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
N4 C10 C11 123.9(3) . . ?
N1 C21 C20 125.4(2) . . ?
C2 C3 C4 119.8(3) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C28 120.9(3) . . ?
C26 C25 C28 121.4(3) . . ?
C8 C7 C6 121.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
C5 C6 C7 120.9(3) . . ?
C6 C5 C4 120.4(3) . . ?
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
Zn N3 2.045(2) . ?
Zn N1 2.071(2) . ?
Zn N4 2.154(2) . ?
Zn N2 2.161(2) . ?
Zn Cl 2.2904(8) . ?
N2 C1 1.325(3) . ?
N2 C9 1.372(3) . ?
N4 C10 1.324(3) . ?
N4 C18 1.367(3) . ?
C22 C27 1.383(4) . ?
C22 C23 1.397(4) . ?
C22 C20 1.492(3) . ?
C20 C19 1.391(4) . ?
C20 C21 1.402(4) . ?
N3 C19 1.328(3) . ?
N3 C17 1.397(3) . ?
N1 C21 1.321(3) . ?
N1 C8 1.402(3) . ?
C18 C13 1.416(4) . ?
C18 C17 1.432(3) . ?
C17 C16 1.380(4) . ?
C13 C14 1.413(4) . ?
C13 C12 1.415(4) . ?
C8 C7 1.378(4) . ?
C8 C9 1.435(4) . ?
C15 C14 1.367(4) . ?
C15 C16 1.399(4) . ?
C26 C25 1.385(4) . ?
C26 C27 1.386(4) . ?
C24 C25 1.384(4) . ?
C24 C23 1.384(4) . ?
C4 C3 1.412(4) . ?
C4 C5 1.412(4) . ?
C4 C9 1.421(3) . ?
C1 C2 1.404(4) . ?
C11 C12 1.358(4) . ?
C11 C10 1.394(4) . ?
C3 C2 1.354(4) . ?
C25 C28 1.511(4) . ?
C7 C6 1.401(4) . ?
C6 C5 1.359(4) . ?
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
N3 Zn N2 C1 -103.8(2) . . . . ?
N1 Zn N2 C1 -175.9(2) . . . . ?
N4 Zn N2 C1 -17.7(2) . . . . ?
Cl Zn N2 C1 83.8(2) . . . . ?
N3 Zn N2 C9 87.7(2) . . . . ?
N1 Zn N2 C9 15.65(16) . . . . ?
N4 Zn N2 C9 173.78(16) . . . . ?
Cl Zn N2 C9 -84.70(16) . . . . ?
N3 Zn N4 C10 179.8(2) . . . . ?
N1 Zn N4 C10 123.9(3) . . . . ?
N2 Zn N4 C10 38.0(2) . . . . ?
Cl Zn N4 C10 -69.5(2) . . . . ?
N3 Zn N4 C18 -0.59(17) . . . . ?
N1 Zn N4 C18 -56.5(3) . . . . ?
N2 Zn N4 C18 -142.39(17) . . . . ?
Cl Zn N4 C18 110.08(17) . . . . ?
C27 C22 C20 C19 132.7(3) . . . . ?
C23 C22 C20 C19 -43.2(3) . . . . ?
C27 C22 C20 C21 -48.7(4) . . . . ?
C23 C22 C20 C21 135.4(3) . . . . ?
N1 Zn N3 C19 -22.5(2) . . . . ?
N4 Zn N3 C19 175.1(2) . . . . ?
N2 Zn N3 C19 -91.2(2) . . . . ?
Cl Zn N3 C19 81.0(2) . . . . ?
N1 Zn N3 C17 164.42(18) . . . . ?
N4 Zn N3 C17 2.03(17) . . . . ?
N2 Zn N3 C17 95.8(2) . . . . ?
Cl Zn N3 C17 -92.04(17) . . . . ?
N3 Zn N1 C21 21.3(2) . . . . ?
N4 Zn N1 C21 75.6(3) . . . . ?
N2 Zn N1 C21 166.0(2) . . . . ?
Cl Zn N1 C21 -90.7(2) . . . . ?
N3 Zn N1 C8 -162.86(18) . . . . ?
N4 Zn N1 C8 -108.6(2) . . . . ?
N2 Zn N1 C8 -18.20(17) . . . . ?
Cl Zn N1 C8 85.11(17) . . . . ?
C10 N4 C18 C13 -1.8(4) . . . . ?
Zn N4 C18 C13 178.6(2) . . . . ?
C10 N4 C18 C17 178.7(2) . . . . ?
Zn N4 C18 C17 -0.9(3) . . . . ?
C19 N3 C17 C16 5.8(4) . . . . ?
Zn N3 C17 C16 179.1(2) . . . . ?
C19 N3 C17 C18 -176.4(2) . . . . ?
Zn N3 C17 C18 -3.1(3) . . . . ?
N4 C18 C17 C16 -179.3(2) . . . . ?
C13 C18 C17 C16 1.2(4) . . . . ?
N4 C18 C17 N3 2.7(3) . . . . ?
C13 C18 C17 N3 -176.9(2) . . . . ?
C17 N3 C19 C20 -172.4(2) . . . . ?
Zn N3 C19 C20 14.8(4) . . . . ?
C21 C20 C19 N3 4.6(4) . . . . ?
C22 C20 C19 N3 -176.9(2) . . . . ?
N4 C18 C13 C14 179.8(2) . . . . ?
C17 C18 C13 C14 -0.7(4) . . . . ?
N4 C18 C13 C12 -0.5(4) . . . . ?
C17 C18 C13 C12 179.0(2) . . . . ?
C21 N1 C8 C7 13.0(4) . . . . ?
Zn N1 C8 C7 -163.0(2) . . . . ?
C21 N1 C8 C9 -166.0(2) . . . . ?
Zn N1 C8 C9 18.0(3) . . . . ?
C23 C22 C27 C26 3.2(4) . . . . ?
C20 C22 C27 C26 -172.8(2) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
N3 C17 C16 C15 177.8(2) . . . . ?
C18 C17 C16 C15 0.0(4) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C16 C15 C14 C13 2.1(4) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?
C27 C22 C23 C24 -3.5(4) . . . . ?
C20 C22 C23 C24 172.6(2) . . . . ?
C9 N2 C1 C2 0.6(4) . . . . ?
Zn N2 C1 C2 -167.2(2) . . . . ?
C1 N2 C9 C4 -0.7(4) . . . . ?
Zn N2 C9 C4 169.31(19) . . . . ?
C1 N2 C9 C8 178.8(2) . . . . ?
Zn N2 C9 C8 -11.2(3) . . . . ?
C3 C4 C9 N2 -0.2(4) . . . . ?
C5 C4 C9 N2 -179.8(2) . . . . ?
C3 C4 C9 C8 -179.7(2) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C7 C8 C9 N2 177.0(2) . . . . ?
N1 C8 C9 N2 -3.9(3) . . . . ?
C7 C8 C9 C4 -3.5(4) . . . . ?
N1 C8 C9 C4 175.6(2) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C14 C13 C12 C11 -178.2(3) . . . . ?
C18 C13 C12 C11 2.1(4) . . . . ?
C18 N4 C10 C11 2.6(4) . . . . ?
Zn N4 C10 C11 -177.9(2) . . . . ?
C12 C11 C10 N4 -1.0(4) . . . . ?
C8 N1 C21 C20 173.1(2) . . . . ?
Zn N1 C21 C20 -11.3(4) . . . . ?
C19 C20 C21 N1 -6.5(4) . . . . ?
C22 C20 C21 N1 175.1(2) . . . . ?
C5 C4 C3 C2 -179.2(3) . . . . ?
C9 C4 C3 C2 1.2(4) . . . . ?
C23 C24 C25 C26 2.8(4) . . . . ?
C23 C24 C25 C28 -175.4(3) . . . . ?
C27 C26 C25 C24 -3.1(4) . . . . ?
C27 C26 C25 C28 175.1(3) . . . . ?
N1 C8 C7 C6 -175.3(3) . . . . ?
C9 C8 C7 C6 3.7(4) . . . . ?
C4 C3 C2 C1 -1.4(4) . . . . ?
N2 C1 C2 C3 0.5(4) . . . . ?
C8 C7 C6 C5 -1.1(4) . . . . ?
C7 C6 C5 C4 -1.9(4) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C9 C4 C5 C6 2.0(4) . . . . ?
