#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107648.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_7107648
loop_
_publ_author_name
'Benjamin R. M. Lake'
'Emma K. Bullough'
'Thomas J. Williams'
'Adrian C. Whitwood'
'Marc A. Little'
'Charlotte E. Willans'
_publ_section_title
;
 Simple and versatile selective synthesis of neutral and cationic
 copper(I) N-heterocyclic carbene complexes using an electrochemical
 procedure
;
_journal_name_full               Chem.Commun.
_journal_page_first              4887
_journal_paper_doi               10.1039/c2cc30862b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C42 H36 Br2 Cu2 N4'
_chemical_formula_sum            'C42 H36 Br2 Cu2 N4'
_chemical_formula_weight         883.65
_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_date             2011-09-13
_audit_creation_method
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                69.206(7)
_cell_angle_beta                 82.837(6)
_cell_angle_gamma                69.262(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4581(6)
_cell_length_b                   9.5482(7)
_cell_length_c                   11.2949(10)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      31.2520
_cell_measurement_theta_min      2.9964
_cell_volume                     891.79(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
1 omega -35.00 9.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -23.1156 -84.0000 -133.0000 44

2 omega -20.00 67.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 24.6781 -99.0000 0.0000 87

3 omega 60.00 101.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 24.6781 -178.0000 -180.0000 41

4 omega 4.00 89.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 24.6781 57.0000 -150.0000 85

5 omega -46.00 97.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 24.6781 0.0000 0.0000 143
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0773826000
_diffrn_orient_matrix_UB_12      -0.0281660000
_diffrn_orient_matrix_UB_13      0.0168238000
_diffrn_orient_matrix_UB_21      0.0207234000
_diffrn_orient_matrix_UB_22      -0.0171925000
_diffrn_orient_matrix_UB_23      -0.0571610000
_diffrn_orient_matrix_UB_31      0.0035803000
_diffrn_orient_matrix_UB_32      0.0775774000
_diffrn_orient_matrix_UB_33      -0.0310147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8485
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dull ? colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.1108
_exptl_crystal_size_min          0.0626
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.6919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                4252
_reflns_number_total             5176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30862b.txt
_cod_data_source_block           ijsf1115
_cod_original_cell_volume        891.80(12)
_cod_database_code               7107648
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C21 H18 Br1 Cu1 N2'
_chemical_oxdiff_usercomment     'Tom's BRML58'
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
#END Tags that were not found in dictionaries
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
Br1 Br 0.88769(3) 0.86509(3) 0.01639(3) 0.02247(8) Uani 1 1 d .
C1 C 0.6870(3) 1.2503(3) 0.1094(3) 0.0140(5) Uani 1 1 d .
C2 C 0.4412(3) 1.3572(3) 0.1612(2) 0.0133(5) Uani 1 1 d .
C3 C 0.2877(3) 1.3886(3) 0.1890(3) 0.0161(5) Uani 1 1 d .
H3 H 0.2377 1.3207 0.1884 0.019 Uiso 1 1 calc R
C4 C 0.2135(3) 1.5265(3) 0.2176(3) 0.0192(5) Uani 1 1 d .
H4 H 0.1109 1.5521 0.2365 0.023 Uiso 1 1 calc R
C5 C 0.2898(3) 1.6282(3) 0.2186(3) 0.0197(5) Uani 1 1 d .
H5 H 0.2360 1.7201 0.2376 0.024 Uiso 1 1 calc R
C6 C 0.4429(3) 1.5958(3) 0.1921(3) 0.0169(5) Uani 1 1 d .
H6 H 0.4934 1.6628 0.1936 0.020 Uiso 1 1 calc R
C7 C 0.5172(3) 1.4573(3) 0.1629(2) 0.0134(5) Uani 1 1 d .
C8 C 0.5152(3) 1.0960(3) 0.1240(3) 0.0158(5) Uani 1 1 d .
H8A H 0.5947 1.0403 0.0775 0.019 Uiso 1 1 calc R
H8B H 0.4207 1.1325 0.0793 0.019 Uiso 1 1 calc R
C9 C 0.5040(3) 0.9826(3) 0.2558(2) 0.0133(5) Uani 1 1 d .
C10 C 0.6192(3) 0.9276(3) 0.3441(3) 0.0197(5) Uani 1 1 d .
H10 H 0.7031 0.9608 0.3221 0.024 Uiso 1 1 calc R
C12 C 0.4855(4) 0.7714(3) 0.4976(3) 0.0233(6) Uani 1 1 d .
H12 H 0.4800 0.6999 0.5779 0.028 Uiso 1 1 calc R
C13 C 0.6086(3) 0.8234(3) 0.4646(3) 0.0227(6) Uani 1 1 d .
H13 H 0.6848 0.7884 0.5235 0.027 Uiso 1 1 calc R
C14 C 0.3712(3) 0.8257(3) 0.4114(3) 0.0240(6) Uani 1 1 d .
H14 H 0.2883 0.7909 0.4335 0.029 Uiso 1 1 calc R
C15 C 0.3794(3) 0.9328(3) 0.2908(3) 0.0188(5) Uani 1 1 d .
H15 H 0.3007 0.9710 0.2336 0.023 Uiso 1 1 calc R
C16 C 0.7913(3) 1.4465(3) 0.1303(3) 0.0160(5) Uani 1 1 d .
H16A H 0.7545 1.5617 0.0968 0.019 Uiso 1 1 calc R
H16B H 0.8706 1.4086 0.0746 0.019 Uiso 1 1 calc R
C17 C 0.8564(3) 1.3922(3) 0.2618(3) 0.0159(5) Uani 1 1 d .
C18 C 0.9635(3) 1.2420(3) 0.3103(3) 0.0196(5) Uani 1 1 d .
H18 H 0.9950 1.1750 0.2622 0.023 Uiso 1 1 calc R
C19 C 1.0236(3) 1.1918(3) 0.4304(3) 0.0217(6) Uani 1 1 d .
H19 H 1.0965 1.0919 0.4617 0.026 Uiso 1 1 calc R
C20 C 0.9757(3) 1.2895(4) 0.5039(3) 0.0218(6) Uani 1 1 d .
H20 H 1.0151 1.2552 0.5846 0.026 Uiso 1 1 calc R
C21 C 0.8684(3) 1.4388(3) 0.4559(3) 0.0212(6) Uani 1 1 d .
H21 H 0.8357 1.5048 0.5048 0.025 Uiso 1 1 calc R
C22 C 0.8094(3) 1.4905(3) 0.3354(3) 0.0186(5) Uani 1 1 d .
H22 H 0.7381 1.5913 0.3037 0.022 Uiso 1 1 calc R
Cu1 Cu 0.86386(4) 1.11836(4) 0.04996(3) 0.01957(9) Uani 1 1 d .
N1 N 0.5474(2) 1.2331(2) 0.1279(2) 0.0135(4) Uani 1 1 d .
N2 N 0.6671(2) 1.3875(2) 0.1316(2) 0.0132(4) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_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
0 0 1 0.0378 0.0000 0.0000 1.0000 0.0168 -0.0572 -0.0310
0 0 -1 0.0378 -0.0000 -0.0000 -1.0000 -0.0168 0.0572 0.0310
1 1 1 0.0955 1.0000 1.0000 1.0000 0.0660 -0.0536 0.0501
-1 -1 -1 0.0955 -1.0000 -1.0000 -1.0000 -0.0660 0.0536 -0.0501
0 -1 0 0.0535 -0.0000 -1.0000 -0.0000 0.0282 0.0172 -0.0776
0 1 0 0.0535 0.0000 1.0000 0.0000 -0.0282 -0.0172 0.0776
-2 -1 1 0.0942 -2.0000 -1.0000 1.0000 -0.1098 -0.0814 -0.1158
2 1 -1 0.0942 2.0000 1.0000 -1.0000 0.1098 0.0814 0.1158
0 -1 -2 0.0313 -0.0000 -1.0000 -2.0000 -0.0055 0.1315 -0.0155
0 1 2 0.0313 0.0000 1.0000 2.0000 0.0055 -0.1315 0.0155
1 -1 0 0.0582 1.0000 -1.0000 -0.0000 0.1055 0.0379 -0.0740
-2 2 -1 0.0452 -2.0000 2.0000 -1.0000 -0.2279 -0.0187 0.1790
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
Cu1 Br1 Cu1 79.757(15) 2_775 .
N1 C1 Cu1 126.29(18) . .
N2 C1 Cu1 128.60(19) . .
N2 C1 N1 104.9(2) . .
C7 C2 C3 122.2(2) . .
C7 C2 N1 106.4(2) . .
N1 C2 C3 131.4(2) . .
C2 C3 H3 121.8 . .
C4 C3 C2 116.4(2) . .
C4 C3 H3 121.8 . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.5(3) . .
C5 C4 H4 119.3 . .
C4 C5 H5 119.0 . .
C6 C5 C4 121.9(3) . .
C6 C5 H5 119.0 . .
C5 C6 H6 121.8 . .
C5 C6 C7 116.5(2) . .
C7 C6 H6 121.8 . .
C2 C7 C6 121.5(2) . .
C2 C7 N2 105.9(2) . .
C6 C7 N2 132.6(2) . .
H8A C8 H8B 107.9 . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
N1 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
N1 C8 C9 111.7(2) . .
C10 C9 C8 120.3(2) . .
C15 C9 C8 120.6(2) . .
C15 C9 C10 119.0(2) . .
C9 C10 H10 120.0 . .
C13 C10 C9 120.1(3) . .
C13 C10 H10 120.0 . .
C13 C12 H12 120.1 . .
C14 C12 H12 120.1 . .
C14 C12 C13 119.8(3) . .
C10 C13 H13 119.8 . .
C12 C13 C10 120.5(3) . .
C12 C13 H13 119.8 . .
C12 C14 H14 119.9 . .
C12 C14 C15 120.2(3) . .
C15 C14 H14 119.9 . .
C9 C15 C14 120.4(3) . .
C9 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
H16A C16 H16B 107.9 . .
C17 C16 H16A 109.2 . .
C17 C16 H16B 109.2 . .
N2 C16 H16A 109.2 . .
N2 C16 H16B 109.2 . .
N2 C16 C17 111.9(2) . .
C18 C17 C16 119.9(2) . .
C22 C17 C16 120.9(2) . .
C22 C17 C18 119.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(3) . .
C20 C19 H19 119.8 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(3) . .
C21 C20 H20 120.3 . .
C20 C21 H21 119.8 . .
C20 C21 C22 120.5(3) . .
C22 C21 H21 119.8 . .
C17 C22 H22 119.8 . .
C21 C22 C17 120.3(3) . .
C21 C22 H22 119.8 . .
Br1 Cu1 Br1 100.242(15) 2_775 .
C1 Cu1 Br1 134.16(8) . 2_775
C1 Cu1 Br1 125.58(8) . .
C1 N1 C2 111.3(2) . .
C1 N1 C8 124.8(2) . .
C2 N1 C8 123.7(2) . .
C1 N2 C7 111.4(2) . .
C1 N2 C16 123.3(2) . .
C7 N2 C16 125.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.5073(5) .
Br1 Cu1 2.4183(5) 2_775
C1 Cu1 1.914(3) .
C1 N1 1.369(3) .
C1 N2 1.365(3) .
C2 C3 1.393(3) .
C2 C7 1.390(3) .
C2 N1 1.391(3) .
C3 H3 0.9300 .
C3 C4 1.385(4) .
C4 H4 0.9300 .
C4 C5 1.404(4) .
C5 H5 0.9300 .
C5 C6 1.387(4) .
C6 H6 0.9300 .
C6 C7 1.394(4) .
C7 N2 1.398(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.516(4) .
C8 N1 1.461(3) .
C9 C10 1.396(4) .
C9 C15 1.386(4) .
C10 H10 0.9300 .
C10 C13 1.389(4) .
C12 H12 0.9300 .
C12 C13 1.382(4) .
C12 C14 1.376(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.396(4) .
C15 H15 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.520(4) .
C16 N2 1.467(3) .
C17 C18 1.392(4) .
C17 C22 1.391(4) .
C18 H18 0.9300 .
C18 C19 1.389(4) .
C19 H19 0.9300 .
C19 C20 1.386(4) .
C20 H20 0.9300 .
C20 C21 1.385(4) .
C21 H21 0.9300 .
C21 C22 1.387(4) .
C22 H22 0.9300 .
Cu1 Br1 2.4183(5) 2_775
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_4
C2 C3 C4 C5 -0.2(4) . .
C2 C7 N2 C1 0.7(3) . .
C2 C7 N2 C16 -175.6(2) . .
C3 C2 C7 C6 -0.3(4) . .
C3 C2 C7 N2 179.5(2) . .
C3 C2 N1 C1 -179.8(3) . .
C3 C2 N1 C8 -4.6(4) . .
C3 C4 C5 C6 -0.5(4) . .
C4 C5 C6 C7 0.7(4) . .
C5 C6 C7 C2 -0.3(4) . .
C5 C6 C7 N2 179.9(3) . .
C6 C7 N2 C1 -179.5(3) . .
C6 C7 N2 C16 4.3(4) . .
C7 C2 C3 C4 0.6(4) . .
C7 C2 N1 C1 0.4(3) . .
C7 C2 N1 C8 175.6(2) . .
C8 C9 C10 C13 -179.8(3) . .
C8 C9 C15 C14 178.6(3) . .
C9 C8 N1 C1 100.5(3) . .
C9 C8 N1 C2 -74.1(3) . .
C9 C10 C13 C12 1.0(4) . .
C10 C9 C15 C14 -1.8(4) . .
C12 C14 C15 C9 1.5(4) . .
C13 C12 C14 C15 0.1(5) . .
C14 C12 C13 C10 -1.3(5) . .
C15 C9 C10 C13 0.6(4) . .
C16 C17 C18 C19 179.9(2) . .
C16 C17 C22 C21 179.2(2) . .
C17 C16 N2 C1 -93.7(3) . .
C17 C16 N2 C7 82.2(3) . .
C17 C18 C19 C20 1.1(4) . .
C18 C17 C22 C21 -0.3(4) . .
C18 C19 C20 C21 -0.8(4) . .
C19 C20 C21 C22 -0.1(4) . .
C20 C21 C22 C17 0.6(4) . .
C22 C17 C18 C19 -0.6(4) . .
Cu1 Br1 Cu1 Br1 -0.001(1) 2_775 2_775
Cu1 Br1 Cu1 C1 178.90(10) 2_775 .
Cu1 C1 N1 C2 -174.84(18) . .
Cu1 C1 N1 C8 10.0(4) . .
Cu1 C1 N2 C7 174.26(19) . .
Cu1 C1 N2 C16 -9.4(4) . .
N1 C1 Cu1 Br1 170.94(17) . 2_775
N1 C1 Cu1 Br1 -7.6(3) . .
N1 C1 N2 C7 -0.4(3) . .
N1 C1 N2 C16 175.9(2) . .
N1 C2 C3 C4 -179.2(3) . .
N1 C2 C7 C6 179.5(2) . .
N1 C2 C7 N2 -0.6(3) . .
N1 C8 C9 C10 -51.6(3) . .
N1 C8 C9 C15 128.0(3) . .
N2 C1 Cu1 Br1 178.86(19) . .
N2 C1 Cu1 Br1 -2.6(3) . 2_775
N2 C1 N1 C2 0.0(3) . .
N2 C1 N1 C8 -175.2(2) . .
N2 C16 C17 C18 82.8(3) . .
N2 C16 C17 C22 -96.6(3) . .
