#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:13:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178773 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/27/4102738.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_4102738
loop_
_publ_author_name
'Benjamin J. Coe'
'John Fielden'
'Simon P. Foxon'
'James A. Harris'
'Madeleine Helliwell'
'Bruce S. Brunschwig'
'Inge Asselberghs'
'Koen Clays'
'Javier Garín'
'Jesús Orduna'
_publ_contact_author_address
;
School of Chemistry, University of Manchester, Oxford Road, Manchester, M13
 9PL, UK.
;
_publ_contact_author_email       b.coe@manchester.ac.uk
_publ_contact_author_name        'Benjamin J. Coe'
_publ_section_title
;
 Diquat Derivatives: Highly Active, Two-Dimensional Nonlinear Optical
 Chromophores with Potential Redox Switchability
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10498
_journal_page_last               10512
_journal_paper_doi               10.1021/ja103289a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C45 H48 N4, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C51 H60 F12 N4 O2 P2'
_chemical_formula_weight         1050.97
_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                 124.0430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.971(3)
_cell_length_b                   8.5208(9)
_cell_length_c                   20.299(2)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6361
_cell_measurement_theta_min      2.3643
_cell_volume                     4868.8(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6933
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18357
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0447
_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/[σ\^2\^(Fo\^2\^)+(0.0529P)\^2\^+6.6433P] where
P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3261
_reflns_number_total             4436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103289a_si_002_9.cif
_cod_data_source_block           '[18](PF6)2.2Me2CO'
_cod_database_code               4102738
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
C1 C 1.01704(8) 1.0323(3) 0.82383(13) 0.0287(5) Uani 1 1 d .
H1A H 1.0493 0.9917 0.8444 0.034 Uiso 1 1 calc R
H1B H 1.0191 1.0996 0.8654 0.034 Uiso 1 1 calc R
C2 C 1.0000 1.1301(4) 0.7500 0.0296(7) Uani 1 2 d S
H2A H 0.9737 1.1987 0.7403 0.036 Uiso 0.50 1 calc PR
H2B H 1.0263 1.1987 0.7597 0.036 Uiso 0.50 1 calc PR
C3 C 0.95837(8) 0.8953(3) 0.83790(12) 0.0280(5) Uani 1 1 d .
H3 H 0.9583 0.9836 0.8664 0.034 Uiso 1 1 calc R
C4 C 0.93170(8) 0.7671(3) 0.82870(13) 0.0283(5) Uani 1 1 d .
H4 H 0.9136 0.7679 0.8512 0.034 Uiso 1 1 calc R
C5 C 0.93033(8) 0.6340(3) 0.78684(12) 0.0265(5) Uani 1 1 d .
C6 C 0.95733(8) 0.6441(3) 0.75330(13) 0.0264(5) Uani 1 1 d .
H6 H 0.9566 0.5594 0.7222 0.032 Uiso 1 1 calc R
C7 C 0.98439(8) 0.7732(3) 0.76480(12) 0.0251(5) Uani 1 1 d .
C8 C 0.90462(8) 0.4958(3) 0.78070(13) 0.0282(5) Uani 1 1 d .
H8 H 0.8918 0.4908 0.8119 0.034 Uiso 1 1 calc R
C9 C 0.89732(8) 0.3717(3) 0.73357(13) 0.0280(5) Uani 1 1 d .
H9 H 0.9094 0.3803 0.7013 0.034 Uiso 1 1 calc R
C10 C 0.87340(8) 0.2293(3) 0.72725(13) 0.0301(5) Uani 1 1 d .
H10 H 0.8616 0.2149 0.7596 0.036 Uiso 1 1 calc R
C11 C 0.86711(8) 0.1143(3) 0.67645(13) 0.0296(5) Uani 1 1 d .
H11 H 0.8792 0.1357 0.6450 0.035 Uiso 1 1 calc R
C12 C 0.84459(8) -0.0362(3) 0.66340(13) 0.0283(5) Uani 1 1 d .
C13 C 0.82250(8) -0.0842(3) 0.70166(13) 0.0291(5) Uani 1 1 d .
H13 H 0.8226 -0.0147 0.7384 0.035 Uiso 1 1 calc R
C14 C 0.80079(8) -0.2278(3) 0.68779(13) 0.0304(5) Uani 1 1 d .
C15 C 0.80017(8) -0.3334(3) 0.63310(13) 0.0285(5) Uani 1 1 d .
C16 C 0.82386(9) -0.2903(3) 0.59669(14) 0.0313(5) Uani 1 1 d .
C17 C 0.84444(8) -0.1440(3) 0.61096(13) 0.0310(5) Uani 1 1 d .
H17 H 0.8591 -0.1150 0.5843 0.037 Uiso 1 1 calc R
C18 C 0.77618(10) -0.2753(3) 0.72775(16) 0.0406(6) Uani 1 1 d .
H18A H 0.7921 -0.2244 0.7805 0.049 Uiso 1 1 calc R
H18B H 0.7428 -0.2387 0.6954 0.049 Uiso 1 1 calc R
C19 C 0.77710(11) -0.4495(3) 0.73767(18) 0.0491(7) Uani 1 1 d .
H19A H 0.7588 -0.4782 0.7605 0.059 Uiso 1 1 calc R
H19B H 0.8103 -0.4853 0.7748 0.059 Uiso 1 1 calc R
C20 C 0.75553(10) -0.5292(3) 0.65737(16) 0.0428(6) Uani 1 1 d .
H20A H 0.7596 -0.6442 0.6651 0.051 Uiso 1 1 calc R
H20B H 0.7210 -0.5068 0.6235 0.051 Uiso 1 1 calc R
C21 C 0.82503(10) -0.4060(3) 0.54216(15) 0.0405(6) Uani 1 1 d .
H21A H 0.8297 -0.3498 0.5043 0.049 Uiso 1 1 calc R
H21B H 0.8520 -0.4791 0.5735 0.049 Uiso 1 1 calc R
C22 C 0.77971(10) -0.4958(3) 0.49759(15) 0.0429(6) Uani 1 1 d .
H22A H 0.7815 -0.5753 0.4638 0.051 Uiso 1 1 calc R
H22B H 0.7533 -0.4233 0.4622 0.051 Uiso 1 1 calc R
C23 C 0.76925(9) -0.5770(3) 0.55253(14) 0.0357(6) Uani 1 1 d .
H23A H 0.7357 -0.6117 0.5214 0.043 Uiso 1 1 calc R
H23B H 0.7895 -0.6715 0.5754 0.043 Uiso 1 1 calc R
C24 C 0.12171(10) 0.6475(3) 0.53187(16) 0.0454(7) Uani 1 1 d .
H24A H 0.1436 0.6818 0.5176 0.068 Uiso 1 1 calc R
H24B H 0.1330 0.5483 0.5611 0.068 Uiso 1 1 calc R
H24C H 0.1204 0.7275 0.5653 0.068 Uiso 1 1 calc R
C25 C 0.07341(10) 0.6250(3) 0.45825(14) 0.0363(6) Uani 1 1 d .
C26 C 0.03416(10) 0.5958(3) 0.46849(16) 0.0456(7) Uani 1 1 d .
H26A H 0.0046 0.5779 0.4164 0.068 Uiso 1 1 calc R
H26B H 0.0304 0.6871 0.4938 0.068 Uiso 1 1 calc R
H26C H 0.0415 0.5031 0.5021 0.068 Uiso 1 1 calc R
F1 F 0.13677(7) 0.7520(2) 0.08497(10) 0.0746(6) Uani 1 1 d .
F2 F 0.12030(6) 0.98069(17) 0.11989(8) 0.0465(4) Uani 1 1 d .
F3 F 0.05172(6) 0.9969(2) 0.00019(9) 0.0550(5) Uani 1 1 d .
F4 F 0.06801(6) 0.76804(18) -0.03651(8) 0.0539(5) Uani 1 1 d .
F5 F 0.11990(6) 0.9675(2) 0.00847(10) 0.0573(5) Uani 1 1 d .
F6 F 0.06803(7) 0.7818(2) 0.07518(10) 0.0667(5) Uani 1 1 d .
N1 N 0.98486(6) 0.8990(2) 0.80730(10) 0.0252(4) Uani 1 1 d .
N2 N 0.77771(7) -0.4751(2) 0.61714(12) 0.0331(5) Uani 1 1 d .
O1 O 0.06625(7) 0.6313(2) 0.39227(10) 0.0485(5) Uani 1 1 d .
P1 P 0.09434(2) 0.87309(8) 0.04206(4) 0.03437(19) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 C1 C2 111.89(18) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C1 C2 C1 113.4(3) 2_756 .
C1 C2 H2A 108.9 2_756 .
C1 C2 H2A 108.9 . .
C1 C2 H2B 108.9 2_756 .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N1 C3 C4 121.2(2) . .
N1 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C3 C4 C5 121.7(2) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 115.5(2) . .
C4 C5 C8 122.0(2) . .
C6 C5 C8 122.4(2) . .
C7 C6 C5 121.4(2) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 N1 120.43(19) . .
C6 C7 C7 119.72(15) . 2_756
N1 C7 C7 119.75(15) . 2_756
C9 C8 C5 124.5(2) . .
C9 C8 H8 117.7 . .
C5 C8 H8 117.7 . .
C8 C9 C10 126.8(2) . .
C8 C9 H9 116.6 . .
C10 C9 H9 116.6 . .
C11 C10 C9 121.7(2) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 128.9(2) . .
C10 C11 H11 115.6 . .
C12 C11 H11 115.6 . .
C17 C12 C13 116.8(2) . .
C17 C12 C11 119.9(2) . .
C13 C12 C11 123.3(2) . .
C14 C13 C12 122.4(2) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C15 119.7(2) . .
C13 C14 C18 121.6(2) . .
C15 C14 C18 118.7(2) . .
N2 C15 C16 120.8(2) . .
N2 C15 C14 120.5(2) . .
C16 C15 C14 118.7(2) . .
C17 C16 C15 119.7(2) . .
C17 C16 C21 122.0(2) . .
C15 C16 C21 118.3(2) . .
C16 C17 C12 122.5(2) . .
C16 C17 H17 118.8 . .
C12 C17 H17 118.8 . .
C19 C18 C14 111.2(2) . .
C19 C18 H18A 109.4 . .
C14 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C14 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C18 C19 C20 109.7(2) . .
C18 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
C18 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N2 C20 C19 111.6(2) . .
N2 C20 H20A 109.3 . .
C19 C20 H20A 109.3 . .
N2 C20 H20B 109.3 . .
C19 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C22 C21 C16 109.9(2) . .
C22 C21 H21A 109.7 . .
C16 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
C16 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C21 C22 C23 112.1(2) . .
C21 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
N2 C23 C22 112.3(2) . .
N2 C23 H23A 109.1 . .
C22 C23 H23A 109.1 . .
N2 C23 H23B 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C25 C26 121.3(3) . .
O1 C25 C24 121.7(2) . .
C26 C25 C24 117.0(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C3 N1 C7 119.71(19) . .
C3 N1 C1 120.80(18) . .
C7 N1 C1 119.35(18) . .
C15 N2 C23 122.8(2) . .
C15 N2 C20 122.7(2) . .
C23 N2 C20 114.20(19) . .
F1 P1 F5 91.03(12) . .
F1 P1 F6 90.16(12) . .
F5 P1 F6 178.77(11) . .
F1 P1 F4 90.72(10) . .
F5 P1 F4 89.44(9) . .
F6 P1 F4 90.86(9) . .
F1 P1 F3 178.96(9) . .
F5 P1 F3 89.29(10) . .
F6 P1 F3 89.52(11) . .
F4 P1 F3 90.28(9) . .
F1 P1 F2 90.08(9) . .
F5 P1 F2 90.12(9) . .
F6 P1 F2 89.56(9) . .
F4 P1 F2 179.09(11) . .
F3 P1 F2 88.92(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.479(3) .
C1 C2 1.518(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C1 1.518(3) 2_756
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.350(3) .
C3 C4 1.364(3) .
C3 H3 0.9500 .
C4 C5 1.402(3) .
C4 H4 0.9500 .
C5 C6 1.418(3) .
C5 C8 1.429(3) .
C6 C7 1.367(3) .
C6 H6 0.9500 .
C7 N1 1.370(3) .
C7 C7 1.483(4) 2_756
C8 C9 1.353(3) .
C8 H8 0.9500 .
C9 C10 1.426(3) .
C9 H9 0.9500 .
C10 C11 1.350(3) .
C10 H10 0.9500 .
C11 C12 1.441(3) .
C11 H11 0.9500 .
C12 C17 1.404(3) .
C12 C13 1.409(3) .
C13 C14 1.374(3) .
C13 H13 0.9500 .
C14 C15 1.420(3) .
C14 C18 1.510(3) .
C15 N2 1.366(3) .
C15 C16 1.413(3) .
C16 C17 1.378(3) .
C16 C21 1.499(3) .
C17 H17 0.9500 .
C18 C19 1.495(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.523(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N2 1.462(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.489(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.514(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N2 1.461(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.489(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O1 1.221(3) .
C25 C26 1.481(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
F1 P1 1.5796(18) .
F2 P1 1.5983(15) .
F3 P1 1.5981(17) .
F4 P1 1.5961(15) .
F5 P1 1.5901(17) .
F6 P1 1.5902(17) .
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
N1 C1 C2 C1 -43.41(12) . 2_756
N1 C3 C4 C5 -0.4(3) . .
C3 C4 C5 C6 -1.7(3) . .
C3 C4 C5 C8 176.4(2) . .
C4 C5 C6 C7 2.9(3) . .
C8 C5 C6 C7 -175.2(2) . .
C5 C6 C7 N1 -2.1(3) . .
C5 C6 C7 C7 174.3(2) . 2_756
C4 C5 C8 C9 171.7(2) . .
C6 C5 C8 C9 -10.3(4) . .
C5 C8 C9 C10 177.7(2) . .
C8 C9 C10 C11 178.3(2) . .
C9 C10 C11 C12 179.1(2) . .
C10 C11 C12 C17 -175.8(2) . .
C10 C11 C12 C13 3.5(4) . .
C17 C12 C13 C14 -1.3(3) . .
C11 C12 C13 C14 179.3(2) . .
C12 C13 C14 C15 -0.1(4) . .
C12 C13 C14 C18 -178.3(2) . .
C13 C14 C15 N2 -178.4(2) . .
C18 C14 C15 N2 0.0(3) . .
C13 C14 C15 C16 2.7(3) . .
C18 C14 C15 C16 -178.9(2) . .
N2 C15 C16 C17 177.1(2) . .
C14 C15 C16 C17 -4.0(3) . .
N2 C15 C16 C21 -1.9(3) . .
C14 C15 C16 C21 177.0(2) . .
C15 C16 C17 C12 2.6(4) . .
C21 C16 C17 C12 -178.4(2) . .
C13 C12 C17 C16 0.0(3) . .
C11 C12 C17 C16 179.4(2) . .
C13 C14 C18 C19 -151.5(2) . .
C15 C14 C18 C19 30.2(3) . .
C14 C18 C19 C20 -55.4(3) . .
C18 C19 C20 N2 52.4(3) . .
C17 C16 C21 C22 -143.7(2) . .
C15 C16 C21 C22 35.3(3) . .
C16 C21 C22 C23 -56.1(3) . .
C21 C22 C23 N2 44.5(3) . .
C4 C3 N1 C7 1.3(3) . .
C4 C3 N1 C1 -174.3(2) . .
C6 C7 N1 C3 -0.1(3) . .
C7 C7 N1 C3 -176.4(2) 2_756 .
C6 C7 N1 C1 175.61(19) . .
C7 C7 N1 C1 -0.7(3) 2_756 .
C2 C1 N1 C3 -111.5(2) . .
C2 C1 N1 C7 72.9(2) . .
C16 C15 N2 C23 -11.3(3) . .
C14 C15 N2 C23 169.8(2) . .
C16 C15 N2 C20 175.7(2) . .
C14 C15 N2 C20 -3.2(4) . .
C22 C23 N2 C15 -10.5(3) . .
C22 C23 N2 C20 163.0(2) . .
C19 C20 N2 C15 -23.6(4) . .
C19 C20 N2 C23 162.8(2) . .
