#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112477.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_7112477
loop_
_publ_author_name
'Lin Qiu'
'Chengcheng Zhu'
'Huachao Chen'
'Ming Hu'
'Weijiang He'
'Zijian Guo'
_publ_section_title
;
 A turn-on fluorescent Fe3+ sensor derived from an anthracene-bearing
 bisdiene macrocycle and its intracellular imaging application
;
_journal_name_full               Chem.Commun.
_journal_page_first              4631
_journal_paper_doi               10.1039/C3CC49482A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C54 H80 Cl6 N6 O14'
_chemical_formula_weight         1249.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                111.7430(10)
_cell_angle_beta                 96.6930(10)
_cell_angle_gamma                95.4490(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5570(8)
_cell_length_b                   12.6918(9)
_cell_length_c                   12.8872(9)
_cell_measurement_temperature    291(2)
_cell_volume                     1575.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.9115
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0603
_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)+(0.0500P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                3043
_reflns_number_total             6044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49482a2.cif
_cod_data_source_block           2101124d_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112477
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
C1 C 0.6857(4) 0.4400(4) 0.5237(3) 0.0467(10) Uani 1 1 d .
C2 C 0.6687(4) 0.3234(4) 0.5071(3) 0.0427(9) Uani 1 1 d .
C3 C 0.7014(4) 0.2891(4) 0.5992(4) 0.0509(10) Uani 1 1 d .
H3 H 0.7342 0.3445 0.6709 0.061 Uiso 1 1 calc R
C4 C 0.6851(4) 0.1749(4) 0.5834(4) 0.0536(11) Uani 1 1 d .
H4 H 0.7098 0.1537 0.6437 0.064 Uiso 1 1 calc R
C5 C 0.6321(4) 0.0912(4) 0.4780(4) 0.0548(11) Uani 1 1 d .
H5 H 0.6204 0.0143 0.4680 0.066 Uiso 1 1 calc R
C6 C 0.5966(4) 0.1225(4) 0.3880(4) 0.0510(10) Uani 1 1 d .
H6 H 0.5641 0.0656 0.3171 0.061 Uiso 1 1 calc R
C7 C 0.6088(4) 0.2408(3) 0.4013(3) 0.0448(9) Uani 1 1 d .
C8 C 0.5655(4) 0.2747(3) 0.3135(3) 0.0450(9) Uani 1 1 d .
C9 C 0.5782(4) 0.3930(3) 0.3306(3) 0.0457(9) Uani 1 1 d .
C10 C 0.5304(4) 0.4316(4) 0.2456(3) 0.0494(10) Uani 1 1 d .
H10 H 0.4866 0.3780 0.1765 0.059 Uiso 1 1 calc R
C11 C 0.5465(4) 0.5434(4) 0.2617(4) 0.0535(11) Uani 1 1 d .
H11 H 0.5132 0.5661 0.2046 0.064 Uiso 1 1 calc R
C12 C 0.6131(4) 0.6250(4) 0.3640(4) 0.0557(11) Uani 1 1 d .
H12 H 0.6235 0.7024 0.3759 0.067 Uiso 1 1 calc R
C13 C 0.6606(4) 0.5920(4) 0.4426(4) 0.0573(11) Uani 1 1 d .
H13 H 0.7084 0.6476 0.5088 0.069 Uiso 1 1 calc R
C14 C 0.6440(3) 0.4752(3) 0.4339(3) 0.0398(8) Uani 1 1 d .
C15 C 0.7580(4) 0.5347(4) 0.6434(3) 0.0473(10) Uani 1 1 d .
H15A H 0.7287 0.6079 0.6556 0.057 Uiso 1 1 calc R
H15B H 0.7386 0.5117 0.7043 0.057 Uiso 1 1 calc R
C16 C 0.9680(4) 0.6060(3) 0.7622(3) 0.0479(10) Uani 1 1 d .
H16A H 0.9433 0.5627 0.8067 0.058 Uiso 1 1 calc R
H16B H 0.9425 0.6814 0.7947 0.058 Uiso 1 1 calc R
C17 C 1.1144(3) 0.6183(3) 0.7663(3) 0.0396(8) Uani 1 1 d .
H17A H 1.1394 0.5426 0.7355 0.048 Uiso 1 1 calc R
H17B H 1.1379 0.6588 0.7190 0.048 Uiso 1 1 calc R
C18 C 1.1859(4) 0.8040(3) 0.9255(4) 0.0457(9) Uani 1 1 d .
H18A H 1.2098 0.8360 1.0073 0.055 Uiso 1 1 calc R
H18B H 1.1002 0.8203 0.9068 0.055 Uiso 1 1 calc R
C19 C 1.2818(4) 0.8583(3) 0.8734(4) 0.0468(9) Uani 1 1 d .
H19A H 1.2509 0.8366 0.7933 0.056 Uiso 1 1 calc R
H19B H 1.2930 0.9413 0.9101 0.056 Uiso 1 1 calc R
C20 C 1.4990(4) 0.8127(4) 0.8092(4) 0.0549(11) Uani 1 1 d .
H20A H 1.5780 0.7887 0.8332 0.066 Uiso 1 1 calc R
H20B H 1.5204 0.8885 0.8087 0.066 Uiso 1 1 calc R
C21 C 1.1544(4) 0.6259(4) 0.9604(3) 0.0482(10) Uani 1 1 d .
H21A H 1.1265 0.5445 0.9178 0.058 Uiso 1 1 calc R
H21B H 1.0832 0.6581 0.9959 0.058 Uiso 1 1 calc R
C22 C 1.2682(4) 0.6425(4) 1.0520(3) 0.0512(11) Uani 1 1 d .
H22A H 1.3400 0.6108 1.0173 0.061 Uiso 1 1 calc R
H22B H 1.2955 0.7238 1.0963 0.061 Uiso 1 1 calc R
C23 C 0.9828(4) 0.8467(4) 0.4851(4) 0.0560(11) Uani 1 1 d .
H23A H 1.0060 0.8412 0.4136 0.084 Uiso 1 1 calc R
H23B H 1.0434 0.9042 0.5454 0.084 Uiso 1 1 calc R
H23C H 0.8978 0.8674 0.4893 0.084 Uiso 1 1 calc R
C24 C 0.9844(4) 0.7328(4) 0.4960(4) 0.0509(10) Uani 1 1 d .
C25 C 0.3410(5) 0.1651(4) 0.7855(4) 0.0606(12) Uani 1 1 d .
H25A H 0.2959 0.2298 0.7976 0.091 Uiso 1 1 calc R
H25B H 0.2818 0.0956 0.7445 0.091 Uiso 1 1 calc R
H25C H 0.4083 0.1698 0.7426 0.091 Uiso 1 1 calc R
C26 C 0.3983(4) 0.1654(4) 0.8967(4) 0.0523(10) Uani 1 1 d .
C29 C 0.1219(4) 0.0664(4) 0.2349(4) 0.0571(12) Uani 1 1 d .
H29 H 0.0750 0.1252 0.2803 0.069 Uiso 1 1 calc R
Cl1 Cl 0.02806(12) -0.06510(10) 0.19368(10) 0.0690(4) Uani 1 1 d .
Cl2 Cl 0.15404(10) 0.09753(10) 0.11803(10) 0.0555(3) Uani 1 1 d .
Cl3 Cl 0.26892(11) 0.07283(10) 0.31862(10) 0.0606(3) Uani 1 1 d .
N1 N 0.9001(3) 0.5459(3) 0.6425(3) 0.0411(7) Uani 1 1 d .
H1B H 0.9212 0.5874 0.6019 0.049 Uiso 1 1 d R
N2 N 1.1860(3) 0.6805(3) 0.8818(2) 0.0409(7) Uani 1 1 d .
N3 N 1.4061(3) 0.8162(3) 0.8897(3) 0.0400(7) Uani 1 1 d .
H3A H 1.3874 0.7441 0.8861 0.048 Uiso 1 1 d R
O1 O 1.2317(3) 0.5874(2) 1.1226(2) 0.0491(7) Uani 1 1 d .
H1E H 1.2072 0.5164 1.0837 0.059 Uiso 1 1 d R
O2 O 0.9923(3) 0.6485(2) 0.4081(2) 0.0535(7) Uani 1 1 d .
H2C H 1.0625 0.6621 0.3859 0.064 Uiso 1 1 d R
O3 O 0.9724(3) 0.7272(2) 0.5882(2) 0.0506(7) Uani 1 1 d .
O4 O 0.4766(3) 0.0965(3) 0.8959(2) 0.0571(8) Uani 1 1 d .
H4A H 0.5005 0.1024 0.9633 0.068 Uiso 1 1 d R
O5 O 0.3650(3) 0.2278(3) 0.9836(3) 0.0612(8) Uani 1 1 d .
O1W O 1.0058(3) 0.3351(2) 0.8025(3) 0.0555(7) Uani 1 1 d .
H1X H 0.9870 0.2644 0.7597 0.067 Uiso 1 1 d R
H1Y H 0.9376 0.3612 0.8231 0.067 Uiso 1 1 d R
O2W O 0.1800(3) 0.3612(3) 0.9970(3) 0.0604(8) Uani 1 1 d .
H2X H 0.1192 0.3484 0.9425 0.073 Uiso 1 1 d R
H2Y H 0.2470 0.3379 0.9708 0.073 Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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
C2 C1 C14 120.7(4) . .
C2 C1 C15 119.9(4) . .
C14 C1 C15 119.4(4) . .
C7 C2 C1 119.6(4) . .
C7 C2 C3 119.6(4) . .
C1 C2 C3 120.5(4) . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.4(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 119.8(4) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 121.7(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C2 120.1(4) . .
C8 C7 C6 122.6(4) . .
C2 C7 C6 117.3(4) . .
C7 C8 C9 120.8(4) . .
C7 C8 C20 123.4(4) . 2_766
C9 C8 C20 115.8(4) . 2_766
C14 C9 C10 118.0(4) . .
C14 C9 C8 119.3(4) . .
C10 C9 C8 122.7(4) . .
C11 C10 C9 122.0(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 120.0(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 119.4(4) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 124.1(4) . .
C12 C13 H13 117.9 . .
C14 C13 H13 117.9 . .
C9 C14 C1 119.3(4) . .
C9 C14 C13 116.4(4) . .
C1 C14 C13 124.3(4) . .
N1 C15 C1 108.7(3) . .
N1 C15 H15A 109.9 . .
C1 C15 H15A 109.9 . .
N1 C15 H15B 109.9 . .
C1 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
N1 C16 C17 110.4(3) . .
N1 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
N1 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
N2 C17 C16 112.7(3) . .
N2 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
N2 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N2 C18 C19 109.2(3) . .
N2 C18 H18A 109.8 . .
C19 C18 H18A 109.8 . .
N2 C18 H18B 109.8 . .
C19 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
N3 C19 C18 107.3(3) . .
N3 C19 H19A 110.2 . .
C18 C19 H19A 110.2 . .
N3 C19 H19B 110.2 . .
C18 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
N3 C20 C8 108.9(3) . 2_766
N3 C20 H20A 109.9 . .
C8 C20 H20A 109.9 2_766 .
N3 C20 H20B 109.9 . .
C8 C20 H20B 109.9 2_766 .
H20A C20 H20B 108.3 . .
N2 C21 C22 112.6(3) . .
N2 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N2 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
O1 C22 C21 109.5(3) . .
O1 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
O1 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 C24 O2 124.5(4) . .
O3 C24 C23 118.6(4) . .
O2 C24 C23 116.8(4) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O5 C26 O4 122.7(4) . .
O5 C26 C25 119.9(4) . .
O4 C26 C25 117.4(4) . .
Cl1 C29 Cl2 111.6(3) . .
Cl1 C29 Cl3 111.1(3) . .
Cl2 C29 Cl3 109.1(2) . .
Cl1 C29 H29 108.3 . .
Cl2 C29 H29 108.3 . .
Cl3 C29 H29 108.3 . .
C15 N1 C16 108.2(3) . .
C15 N1 H1B 110.0 . .
C16 N1 H1B 109.3 . .
C18 N2 C17 114.4(3) . .
C18 N2 C21 114.4(3) . .
C17 N2 C21 112.8(3) . .
C19 N3 C20 119.0(3) . .
C19 N3 H3A 107.3 . .
C20 N3 H3A 106.9 . .
C22 O1 H1E 109.7 . .
C24 O2 H2C 108.3 . .
C26 O4 H4A 109.1 . .
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.405(6) .
C1 C14 1.427(5) .
C1 C15 1.607(5) .
C2 C7 1.404(5) .
C2 C3 1.426(6) .
C3 C4 1.378(6) .
C3 H3 0.9300 .
C4 C5 1.388(6) .
C4 H4 0.9300 .
C5 C6 1.382(6) .
C5 H5 0.9300 .
C6 C7 1.439(6) .
C6 H6 0.9300 .
C7 C8 1.396(6) .
C8 C9 1.424(5) .
C8 C20 1.582(5) 2_766
C9 C14 1.400(5) .
C9 C10 1.419(6) .
C10 C11 1.346(6) .
C10 H10 0.9300 .
C11 C12 1.392(6) .
C11 H11 0.9300 .
C12 C13 1.300(6) .
C12 H12 0.9300 .
C13 C14 1.437(6) .
C13 H13 0.9300 .
C15 N1 1.494(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N1 1.497(5) .
C16 C17 1.532(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N2 1.471(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N2 1.457(5) .
C18 C19 1.524(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N3 1.485(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N3 1.500(5) .
C20 C8 1.582(5) 2_766
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N2 1.473(5) .
C21 C22 1.522(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O1 1.403(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.505(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O3 1.236(5) .
C24 O2 1.256(5) .
C25 C26 1.488(6) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O5 1.222(5) .
C26 O4 1.257(5) .
C29 Cl1 1.719(4) .
C29 Cl2 1.753(5) .
C29 Cl3 1.761(5) .
C29 H29 0.9800 .
N1 H1B 0.8998 .
N3 H3A 0.8999 .
O1 H1E 0.8500 .
O2 H2C 0.8500 .
O4 H4A 0.8500 .
O1W H1X 0.8500 .
O1W H1Y 0.8500 .
O2W H2X 0.8498 .
O2W H2Y 0.8500 .
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
C14 C1 C2 C7 -0.7(6) . .
C15 C1 C2 C7 -178.1(3) . .
C14 C1 C2 C3 -175.2(4) . .
C15 C1 C2 C3 7.3(6) . .
C7 C2 C3 C4 5.5(6) . .
C1 C2 C3 C4 -179.9(4) . .
C2 C3 C4 C5 -2.3(7) . .
C3 C4 C5 C6 0.7(7) . .
C4 C5 C6 C7 -2.3(7) . .
C1 C2 C7 C8 -0.6(6) . .
C3 C2 C7 C8 174.0(4) . .
C1 C2 C7 C6 178.5(4) . .
C3 C2 C7 C6 -6.9(6) . .
C5 C6 C7 C8 -175.5(4) . .
C5 C6 C7 C2 5.4(6) . .
C2 C7 C8 C9 -1.6(6) . .
C6 C7 C8 C9 179.4(4) . .
C2 C7 C8 C20 178.0(3) . 2_766
C6 C7 C8 C20 -1.0(6) . 2_766
C7 C8 C9 C14 5.0(6) . .
C20 C8 C9 C14 -174.6(3) 2_766 .
C7 C8 C9 C10 -177.1(4) . .
C20 C8 C9 C10 3.2(6) 2_766 .
C14 C9 C10 C11 -0.1(6) . .
C8 C9 C10 C11 -178.0(4) . .
C9 C10 C11 C12 0.7(7) . .
C10 C11 C12 C13 0.9(7) . .
C11 C12 C13 C14 -3.1(7) . .
C10 C9 C14 C1 175.8(4) . .
C8 C9 C14 C1 -6.2(6) . .
C10 C9 C14 C13 -1.9(5) . .
C8 C9 C14 C13 176.1(4) . .
C2 C1 C14 C9 4.1(6) . .
C15 C1 C14 C9 -178.4(3) . .
C2 C1 C14 C13 -178.3(4) . .
C15 C1 C14 C13 -0.9(6) . .
C12 C13 C14 C9 3.7(7) . .
C12 C13 C14 C1 -174.0(4) . .
C2 C1 C15 N1 86.2(4) . .
C14 C1 C15 N1 -91.3(4) . .
N1 C16 C17 N2 178.0(3) . .
N2 C18 C19 N3 -51.0(4) . .
N2 C21 C22 O1 -179.3(3) . .
C1 C15 N1 C16 -163.5(3) . .
C17 C16 N1 C15 179.2(3) . .
C19 C18 N2 C17 -77.3(4) . .
C19 C18 N2 C21 150.4(3) . .
C16 C17 N2 C18 -75.3(4) . .
C16 C17 N2 C21 57.7(4) . .
C22 C21 N2 C18 -78.9(4) . .
C22 C21 N2 C17 148.1(3) . .
C18 C19 N3 C20 154.5(3) . .
C8 C20 N3 C19 -63.6(5) 2_766 .
