#------------------------------------------------------------------------------
#$Date: 2015-10-20 16:43:20 +0300 (Tue, 20 Oct 2015) $
#$Revision: 169187 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117943.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_7117943
loop_
_publ_author_name
'Mathilde Berville'
'Lydia Karmazin'
'Jennifer A. Wytko'
'Jean Weiss'
_publ_section_title
;
 Viologen cyclophanes: redox controlled host-guest interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              15772
_journal_paper_doi               10.1039/C5cc06041A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C34 H44 N4, 2(C12 H14 N2), 5(F6 P)'
_chemical_formula_sum            'C58 H72 F30 N8 P5'
_chemical_formula_weight         1606.08
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   other
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8988(4)
_cell_length_b                   21.8945(7)
_cell_length_c                   25.6947(8)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.65
_cell_volume                     6693.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28616
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prism
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+16.9999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             4987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06041a2_new.cif
_cod_data_source_block           jwmb140916
_cod_database_code               7117943
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65734(17) 0.11124(9) 0.12818(7) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.6578 0.1546 0.1272 0.028 Uiso 1 1 calc R U . . .
C2 C 0.55693(15) 0.08098(8) 0.12527(7) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.4891 0.1037 0.1226 0.024 Uiso 1 1 calc R U . . .
C3 C 0.55260(14) 0.01633(7) 0.12611(6) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.65808(15) -0.01397(8) 0.12894(7) 0.0217(3) Uani 1 1 d . . . . .
H4 H 0.6606 -0.0573 0.1282 0.026 Uiso 1 1 calc R U . . .
C5 C 0.75596(16) 0.01850(9) 0.13274(8) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.8252 -0.0028 0.1357 0.030 Uiso 1 1 calc R U . . .
C6 C 0.86315(18) 0.11574(11) 0.13561(9) 0.0330(5) Uani 1 1 d . . . . .
H6A H 0.9212 0.0910 0.1534 0.040 Uiso 1 1 calc R U . A 1
H6B H 0.8516 0.1538 0.1557 0.040 Uiso 1 1 calc R U . A 1
C7 C 0.9031(3) 0.13177(18) 0.07787(17) 0.0274(5) Uani 0.5 1 d . . P B 1
H7A H 0.8376 0.1444 0.0567 0.033 Uiso 0.5 1 calc R U P B 1
H7B H 0.9572 0.1661 0.0788 0.033 Uiso 0.5 1 calc R U P B 1
C8 C 0.9584(4) 0.0763(2) 0.05328(18) 0.0304(6) Uani 0.5 1 d . . P B 1
H8A H 1.0210 0.0627 0.0759 0.036 Uiso 0.5 1 calc R U P B 1
H8B H 0.9029 0.0427 0.0517 0.036 Uiso 0.5 1 calc R U P B 1
C7B C 0.9525(3) 0.09335(18) 0.09714(17) 0.0274(5) Uani 0.5 1 d . . P B 2
H7C H 1.0223 0.1173 0.1018 0.033 Uiso 0.5 1 calc R U P B 2
H7D H 0.9700 0.0499 0.1042 0.033 Uiso 0.5 1 calc R U P B 2
C8B C 0.9108(4) 0.1001(2) 0.04156(17) 0.0304(6) Uani 0.5 1 d . . P B 2
H8C H 0.8817 0.1421 0.0367 0.036 Uiso 0.5 1 calc R U P B 2
H8D H 0.8476 0.0715 0.0359 0.036 Uiso 0.5 1 calc R U P B 2
C9 C 1.0029(2) 0.08765(14) 0.0000 0.0299(6) Uani 1 2 d S T P . .
H9A H 1.0767 0.0668 0.0000 0.036 Uiso 1 2 calc R U P B 1
H9B H 1.0204 0.1319 0.0000 0.036 Uiso 1 2 calc R U P B 1
C10 C 0.5101(4) 0.77124(16) 0.0000 0.0441(8) Uani 1 2 d DS T P . .
C11 C 0.6039(3) 0.87141(14) 0.0000 0.0315(6) Uani 1 2 d S T P . .
H11 H 0.6737 0.8503 0.0000 0.038 Uiso 1 2 calc R U P . .
C12 C 0.6043(2) 0.93347(14) 0.0000 0.0288(6) Uani 1 2 d S T P . .
H12 H 0.6739 0.9547 0.0000 0.035 Uiso 1 2 calc R U P . .
C13 C 0.5016(2) 0.96726(13) 0.0000 0.0232(5) Uani 1 2 d S T P . .
C14 C 0.4025(2) 0.93119(14) 0.0000 0.0268(5) Uani 1 2 d S T P . .
H14 H 0.3313 0.9508 0.0000 0.032 Uiso 1 2 calc R U P . .
C15 C 0.4074(3) 0.86886(14) 0.0000 0.0291(6) Uani 1 2 d S T P . .
H15 H 0.3394 0.8461 0.0000 0.035 Uiso 1 2 calc R U P . .
C16 C 0.5000 0.22866(16) 0.2500 0.0445(8) Uani 1 2 d S T P . .
H16A H 0.4551 0.2436 0.2207 0.067 Uiso 0.5 1 calc R U P . .
H16B H 0.5773 0.2436 0.2466 0.067 Uiso 0.5 1 calc R U P . .
H16C H 0.4676 0.2436 0.2827 0.067 Uiso 0.5 1 calc R U P . .
C17 C 0.40203(19) 0.13030(11) 0.24610(8) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.3335 0.1523 0.2432 0.039 Uiso 1 1 calc R U . . .
C18 C 0.39945(17) 0.06746(10) 0.24627(8) 0.0281(4) Uani 1 1 d . . . . .
H18 H 0.3294 0.0468 0.2438 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5000 0.03328(14) 0.2500 0.0247(5) Uani 1 2 d S T P . .
F1 F 0.30445(16) 0.65788(8) 0.07936(8) 0.0638(5) Uani 1 1 d . . . . .
F2 F 0.24774(15) 0.74813(8) 0.17380(6) 0.0510(4) Uani 1 1 d . . . . .
F3 F 0.24135(17) 0.75486(8) 0.08607(7) 0.0552(4) Uani 1 1 d . . . . .
F4 F 0.14956(15) 0.67876(9) 0.12688(9) 0.0705(6) Uani 1 1 d . . . . .
F5 F 0.30911(19) 0.65103(9) 0.16710(9) 0.0700(6) Uani 1 1 d . . . . .
F6 F 0.40121(14) 0.72792(9) 0.12635(7) 0.0581(5) Uani 1 1 d . . . . .
F7 F 0.0000 0.0000 0.18740(8) 0.0464(5) Uani 1 2 d S T P . .
F8 F 0.1306(2) 0.0000 0.2500 0.136(2) Uani 1 2 d S T P . .
F9 F 0.0000 0.07021(15) 0.2500 0.141(2) Uani 1 2 d S T P . .
P1 P 0.27623(5) 0.70250(3) 0.12664(3) 0.03440(16) Uani 1 1 d . . . . .
P2 P 0.0000 0.0000 0.2500 0.0353(3) Uani 1 4 d S T P . .
N1 N 0.75629(14) 0.08085(8) 0.13243(6) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.5073(2) 0.83856(11) 0.0000 0.0297(5) Uani 1 2 d S T P . .
N3 N 0.5000 0.16140(13) 0.2500 0.0327(6) Uani 1 2 d S T P . .
H10A H 0.437(2) 0.753(3) 0.0000 0.11(2) Uiso 1 2 d DS . P . .
H10B H 0.545(4) 0.758(2) -0.0311(2) 0.130(19) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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 121.65(17) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C1 C2 C3 120.99(17) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C2 C3 C4 115.78(15) . .
C2 C3 C3 121.8(2) . 4_655
C4 C3 C3 122.35(19) . 4_655
C5 C4 C3 120.85(16) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 121.45(17) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
N1 C6 C7B 113.2(2) . .
N1 C6 C7 108.5(2) . .
N1 C6 H6A 110.0 . .
C7 C6 H6A 110.0 . .
N1 C6 H6B 110.0 . .
C7 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
C8 C7 C6 109.9(3) . .
C8 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 C7 113.8(3) . .
C9 C8 H8A 108.8 . .
C7 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C8B C7B C6 110.4(3) . .
C8B C7B H7C 109.6 . .
C6 C7B H7C 109.6 . .
C8B C7B H7D 109.6 . .
C6 C7B H7D 109.6 . .
H7C C7B H7D 108.1 . .
C7B C8B C9 113.5(3) . .
C7B C8B H8C 108.9 . .
C9 C8B H8C 108.9 . .
C7B C8B H8D 108.9 . .
C9 C8B H8D 108.9 . .
H8C C8B H8D 107.7 . .
C8 C9 C8 133.8(4) . 12
C8B C9 C8B 86.8(4) . 12
C8 C9 H9A 103.8 . .
C8 C9 H9A 103.8 12 .
C8 C9 H9B 103.8 . .
C8 C9 H9B 103.8 12 .
H9A C9 H9B 105.4 . .
N2 C10 H10A 113(4) . .
N2 C10 H10B 108(3) . .
H10A C10 H10B 106(3) . .
N2 C11 C12 122.2(3) . .
N2 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 121.0(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 115.0(3) . .
C14 C13 C13 122.3(3) . 9_675
C12 C13 C13 122.7(3) . 9_675
C15 C14 C13 121.4(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
N2 C15 C14 121.6(3) . .
N2 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 C18 121.5(2) . .
N3 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C17 C18 C19 120.7(2) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C18 116.1(3) 3_655 .
C18 C19 C19 121.94(14) 3_655 2
C18 C19 C19 121.94(14) . 2
F5 P1 F6 91.21(12) . .
F5 P1 F4 89.94(12) . .
F6 P1 F4 178.51(11) . .
F5 P1 F1 90.70(12) . .
F6 P1 F1 90.80(10) . .
F4 P1 F1 90.14(11) . .
F5 P1 F3 179.21(12) . .
F6 P1 F3 89.36(11) . .
F4 P1 F3 89.49(11) . .
F1 P1 F3 89.84(11) . .
F5 P1 F2 89.97(11) . .
F6 P1 F2 89.03(10) . .
F4 P1 F2 90.02(11) . .
F1 P1 F2 179.32(11) . .
F3 P1 F2 89.50(10) . .
F9 P2 F9 180.0 2 .
F9 P2 F8 90.0 2 3
F9 P2 F8 90.0 . 3
F9 P2 F8 90.0 2 .
F9 P2 F8 90.0 . .
F8 P2 F8 180.0 3 .
F9 P2 F7 90.0 2 .
F9 P2 F7 90.0 . .
F8 P2 F7 90.0 3 .
F8 P2 F7 90.0 . .
F9 P2 F7 90.0 2 2
F9 P2 F7 90.0 . 2
F8 P2 F7 90.0 3 2
F8 P2 F7 90.0 . 2
F7 P2 F7 180.0 . 2
C1 N1 C5 119.23(16) . .
C1 N1 C6 119.67(17) . .
C5 N1 C6 121.08(17) . .
C11 N2 C15 118.8(3) . .
C11 N2 C10 120.7(3) . .
C15 N2 C10 120.5(3) . .
C17 N3 C17 119.6(3) 3_655 .
C17 N3 C16 120.20(14) 3_655 .
C17 N3 C16 120.20(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.357(3) .
C1 C2 1.368(3) .
C1 H1 0.9500 .
C2 C3 1.417(2) .
C2 H2 0.9500 .
C3 C4 1.422(2) .
C3 C3 1.442(3) 4_655
C4 C5 1.368(3) .
C4 H4 0.9500 .
C5 N1 1.365(3) .
C5 H5 0.9500 .
C6 N1 1.486(2) .
C6 C7B 1.532(5) .
C6 C7 1.597(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.519(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.488(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C7B C8B 1.519(6) .
C7B H7C 0.9900 .
C7B H7D 0.9900 .
C8B C9 1.554(5) .
C8B H8C 0.9900 .
C8B H8D 0.9900 .
C9 C8 1.489(5) 12
C9 C8B 1.554(5) 12
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.474(4) .
C10 H10A 0.958(10) .
C10 H10B 0.94(3) .
C11 N2 1.357(4) .
C11 C12 1.359(4) .
C11 H11 0.9500 .
C12 C13 1.429(4) .
C12 H12 0.9500 .
C13 C14 1.419(4) .
C13 C13 1.434(6) 9_675
C14 C15 1.366(4) .
C14 H14 0.9500 .
C15 N2 1.361(4) .
C15 H15 0.9500 .
C16 N3 1.473(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N3 1.354(3) .
C17 C18 1.376(3) .
C17 H17 0.9500 .
C18 C19 1.414(3) .
C18 H18 0.9500 .
C19 C18 1.414(3) 3_655
C19 C19 1.457(6) 2
F1 P1 1.5946(17) .
F2 P1 1.6068(17) .
F3 P1 1.6041(18) .
F4 P1 1.5944(17) .
F5 P1 1.5825(19) .
F6 P1 1.5879(16) .
F7 P2 1.609(2) .
F8 P2 1.554(3) .
F9 P2 1.537(3) .
P2 F9 1.537(3) 2
P2 F8 1.554(3) 3
P2 F7 1.609(2) 2
N3 C17 1.354(3) 3_655
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
N1 C1 C2 C3 -0.6(3) . . . .
C1 C2 C3 C4 -1.4(3) . . . .
C1 C2 C3 C3 176.35(13) . . . 4_655
C2 C3 C4 C5 2.6(3) . . . .
C3 C3 C4 C5 -175.11(13) 4_655 . . .
C3 C4 C5 N1 -2.0(3) . . . .
N1 C6 C7 C8 -79.0(3) . . . .
C7B C6 C7 C8 25.5(3) . . . .
C6 C7 C8 C9 -177.6(3) . . . .
N1 C6 C7B C8B 61.0(4) . . . .
C7 C6 C7B C8B -31.5(3) . . . .
C6 C7B C8B C9 171.3(3) . . . .
C7 C8 C9 C8 -97.2(5) . . . 12
C7 C8 C9 C8B -35.7(4) . . . .
C7 C8 C9 C8B -67.0(4) . . . 12
C7B C8B C9 C8 27.4(4) . . . .
C7B C8B C9 C8 163.2(3) . . . 12
C7B C8B C9 C8B 179.0(2) . . . 12
N2 C11 C12 C13 0.0 . . . .
C11 C12 C13 C14 0.0 . . . .
C11 C12 C13 C13 180.0 . . . 9_675
C12 C13 C14 C15 0.0 . . . .
C13 C13 C14 C15 180.0 9_675 . . .
C13 C14 C15 N2 0.0 . . . .
N3 C17 C18 C19 -0.7(3) . . . .
C17 C18 C19 C18 0.32(14) . . . 3_655
C17 C18 C19 C19 -179.67(14) . . . 2
C2 C1 N1 C5 1.4(3) . . . .
C2 C1 N1 C6 -179.84(18) . . . .
C4 C5 N1 C1 -0.1(3) . . . .
C4 C5 N1 C6 -178.87(18) . . . .
C7B C6 N1 C1 -129.9(2) . . . .
C7 C6 N1 C1 -84.4(3) . . . .
C7B C6 N1 C5 48.9(3) . . . .
C7 C6 N1 C5 94.4(3) . . . .
C12 C11 N2 C15 0.0 . . . .
C12 C11 N2 C10 180.0 . . . .
C14 C15 N2 C11 0.0 . . . .
C14 C15 N2 C10 180.0 . . . .
C18 C17 N3 C17 0.34(14) . . . 3_655
C18 C17 N3 C16 -179.66(14) . . . .
