#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334829.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_4334829
loop_
_publ_author_name
'J. Tyler Simmons'
'John R. Allen'
'Deborah R. Morris'
'Ronald J. Clark'
'Cathy W. Levenson'
'Michael W. Davidson'
'Lei Zhu'
_publ_section_title
;
 Integrated and Passive 1,2,3-Triazolyl Groups in Fluorescent Indicators
 for Zinc(II) Ions: Thermodynamic and Kinetic Evaluations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5838
_journal_page_last               5850
_journal_paper_doi               10.1021/ic302798u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H38 Br2 N12 Zn, 2(Cl O4)'
_chemical_formula_sum            'C42 H38 Br2 Cl2 N12 O8 Zn'
_chemical_formula_weight         1134.93
_chemical_name_systematic
; 
 ? 
;
_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                 106.4560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4186(8)
_cell_length_b                   15.5711(9)
_cell_length_c                   19.5258(11)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.18
_cell_volume                     4495.8(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24519
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0357
_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)+(0.0107P)²+25.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4475
_reflns_number_total             4937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302798u_si_002_2.cif
_cod_data_source_block           zhu174
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4334829
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
Zn1 Zn 0.0000 0.24493(2) 0.7500 0.01509(9) Uani 1 2 d S
C1 C -0.20219(17) 0.28374(17) 0.71366(14) 0.0224(5) Uani 1 1 d .
H1 H -0.1881 0.3131 0.7581 0.027 Uiso 1 1 calc R
C2 C -0.28588(18) 0.29592(17) 0.66610(15) 0.0263(6) Uani 1 1 d .
H2 H -0.3292 0.3325 0.6774 0.032 Uiso 1 1 calc R
C3 C -0.30556(18) 0.25340(18) 0.60108(15) 0.0283(6) Uani 1 1 d .
H3 H -0.3625 0.2614 0.5668 0.034 Uiso 1 1 calc R
C4 C -0.24186(17) 0.19930(17) 0.58645(14) 0.0233(5) Uani 1 1 d .
H4 H -0.2549 0.1690 0.5425 0.028 Uiso 1 1 calc R
C5 C -0.15854(16) 0.19001(15) 0.63708(13) 0.0172(5) Uani 1 1 d .
C6 C -0.08828(16) 0.12852(16) 0.62506(13) 0.0188(5) Uani 1 1 d .
H6A H -0.0995 0.0707 0.6419 0.023 Uiso 1 1 calc R
H6B H -0.0954 0.1245 0.5732 0.023 Uiso 1 1 calc R
C7 C 0.04730(16) 0.20698(15) 0.61554(13) 0.0176(5) Uani 1 1 d .
H7A H 0.0370 0.1784 0.5686 0.021 Uiso 1 1 calc R
H7B H 0.1134 0.2112 0.6376 0.021 Uiso 1 1 calc R
C8 C 0.00697(16) 0.29589(16) 0.60481(13) 0.0179(5) Uani 1 1 d .
C9 C -0.01465(17) 0.33548(17) 0.53882(14) 0.0215(5) Uani 1 1 d .
H9 H -0.0011 0.3084 0.4995 0.026 Uiso 1 1 calc R
C10 C -0.05648(18) 0.41548(18) 0.53076(15) 0.0264(6) Uani 1 1 d .
H10 H -0.0731 0.4434 0.4856 0.032 Uiso 1 1 calc R
C11 C -0.07336(19) 0.45358(17) 0.58949(15) 0.0268(6) Uani 1 1 d .
H11 H -0.1024 0.5079 0.5854 0.032 Uiso 1 1 calc R
C12 C -0.04713(18) 0.41119(17) 0.65451(15) 0.0252(5) Uani 1 1 d .
H12 H -0.0581 0.4381 0.6949 0.030 Uiso 1 1 calc R
C13 C 0.06498(16) 0.07749(15) 0.68713(13) 0.0174(5) Uani 1 1 d .
H13A H 0.0425 0.0470 0.7232 0.021 Uiso 1 1 calc R
H13B H 0.1271 0.0976 0.7112 0.021 Uiso 1 1 calc R
C14 C 0.06944(16) 0.01467(15) 0.62987(13) 0.0172(5) Uani 1 1 d .
C15 C 0.01150(17) -0.05004(16) 0.59791(13) 0.0201(5) Uani 1 1 d .
H15 H -0.0420 -0.0657 0.6097 0.024 Uiso 1 1 calc R
C16 C 0.21426(16) 0.06513(15) 0.60704(13) 0.0178(5) Uani 1 1 d .
C17 C 0.22851(17) 0.10931(16) 0.54949(14) 0.0213(5) Uani 1 1 d .
H17 H 0.1870 0.1038 0.5033 0.026 Uiso 1 1 calc R
C18 C 0.30416(18) 0.16162(16) 0.56019(14) 0.0232(5) Uani 1 1 d .
H18 H 0.3158 0.1916 0.5213 0.028 Uiso 1 1 calc R
C19 C 0.36247(17) 0.16940(16) 0.62848(15) 0.0232(5) Uani 1 1 d .
C20 C 0.34882(17) 0.12521(17) 0.68617(14) 0.0231(5) Uani 1 1 d .
H20 H 0.3897 0.1318 0.7325 0.028 Uiso 1 1 calc R
C21 C 0.27451(16) 0.07111(16) 0.67523(13) 0.0194(5) Uani 1 1 d .
H21 H 0.2649 0.0387 0.7136 0.023 Uiso 1 1 calc R
N1 N -0.13949(13) 0.23200(13) 0.69991(11) 0.0176(4) Uani 1 1 d .
N2 N 0.00644(13) 0.15423(12) 0.66209(10) 0.0153(4) Uani 1 1 d .
N3 N -0.00696(14) 0.33396(13) 0.66303(11) 0.0182(4) Uani 1 1 d .
N4 N 0.04228(15) -0.08816(13) 0.54696(11) 0.0218(4) Uani 1 1 d .
N5 N 0.11838(14) -0.05043(13) 0.54553(11) 0.0213(4) Uani 1 1 d .
N6 N 0.13550(14) 0.01227(13) 0.59587(11) 0.0175(4) Uani 1 1 d .
Br1 Br 0.46565(2) 0.24097(2) 0.642701(17) 0.03545(9) Uani 1 1 d .
Cl1 Cl 0.26123(4) 0.06127(4) 0.35611(3) 0.02447(14) Uani 1 1 d .
O1 O 0.25449(19) 0.01087(15) 0.41571(12) 0.0472(6) Uani 1 1 d .
O2 O 0.18120(16) 0.04911(16) 0.29751(13) 0.0493(6) Uani 1 1 d .
O3 O 0.33773(17) 0.03316(19) 0.33424(15) 0.0572(7) Uani 1 1 d .
O4 O 0.27240(16) 0.15053(13) 0.37590(11) 0.0379(5) 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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 '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 Zn1 N1 169.03(11) 2_556 .
N1 Zn1 N3 104.01(8) 2_556 .
N1 Zn1 N3 83.11(8) . .
N1 Zn1 N3 83.11(8) 2_556 2_556
N1 Zn1 N3 104.01(8) . 2_556
N3 Zn1 N3 100.64(11) . 2_556
N1 Zn1 N2 91.97(7) 2_556 .
N1 Zn1 N2 81.10(7) . .
N3 Zn1 N2 78.86(7) . .
N3 Zn1 N2 174.80(7) 2_556 .
N1 Zn1 N2 81.10(7) 2_556 2_556
N1 Zn1 N2 91.98(7) . 2_556
N3 Zn1 N2 174.80(7) . 2_556
N3 Zn1 N2 78.86(7) 2_556 2_556
N2 Zn1 N2 102.10(10) . 2_556
N1 C1 C2 122.7(2) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 118.2(2) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 118.9(2) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 121.1(2) . .
N1 C5 C6 117.9(2) . .
C4 C5 C6 120.9(2) . .
N2 C6 C5 113.66(19) . .
N2 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 111.21(19) . .
N2 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N3 C8 C9 122.3(2) . .
N3 C8 C7 116.3(2) . .
C9 C8 C7 121.4(2) . .
C8 C9 C10 119.1(2) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 118.8(2) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 118.8(2) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N3 C12 C11 123.0(2) . .
N3 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N2 C13 C14 115.36(19) . .
N2 C13 H13A 108.4 . .
C14 C13 H13A 108.4 . .
N2 C13 H13B 108.4 . .
C14 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
N6 C14 C15 103.8(2) . .
N6 C14 C13 125.3(2) . .
C15 C14 C13 130.9(2) . .
N4 C15 C14 109.7(2) . .
N4 C15 H15 125.2 . .
C14 C15 H15 125.2 . .
C17 C16 C21 121.7(2) . .
C17 C16 N6 118.9(2) . .
C21 C16 N6 119.4(2) . .
C18 C17 C16 119.2(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 118.9(2) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 122.1(2) . .
C20 C19 Br1 119.1(2) . .
C18 C19 Br1 118.71(19) . .
C19 C20 C21 119.0(2) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C20 C21 C16 119.0(2) . .
C20 C21 H21 120.5 . .
C16 C21 H21 120.5 . .
C1 N1 C5 119.3(2) . .
C1 N1 Zn1 123.26(17) . .
C5 N1 Zn1 113.58(15) . .
C6 N2 C7 112.19(19) . .
C6 N2 C13 111.25(18) . .
C7 N2 C13 108.65(18) . .
C6 N2 Zn1 106.89(14) . .
C7 N2 Zn1 103.73(14) . .
C13 N2 Zn1 113.96(14) . .
C12 N3 C8 117.8(2) . .
C12 N3 Zn1 126.02(18) . .
C8 N3 Zn1 113.16(16) . .
N5 N4 C15 108.6(2) . .
N4 N5 N6 107.26(19) . .
N5 N6 C14 110.7(2) . .
N5 N6 C16 120.43(19) . .
C14 N6 C16 128.9(2) . .
O1 Cl1 O3 109.30(17) . .
O1 Cl1 O2 109.33(16) . .
O3 Cl1 O2 108.43(16) . .
O1 Cl1 O4 109.98(13) . .
O3 Cl1 O4 109.22(15) . .
O2 Cl1 O4 110.55(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.105(2) 2_556
Zn1 N1 2.105(2) .
Zn1 N3 2.171(2) .
Zn1 N3 2.171(2) 2_556
Zn1 N2 2.247(2) .
Zn1 N2 2.247(2) 2_556
C1 N1 1.343(3) .
C1 C2 1.373(4) .
C1 H1 0.9500 .
C2 C3 1.387(4) .
C2 H2 0.9500 .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.389(3) .
C4 H4 0.9500 .
C5 N1 1.347(3) .
C5 C6 1.513(3) .
C6 N2 1.489(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.491(3) .
C7 C8 1.508(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.352(3) .
C8 C9 1.381(3) .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.380(4) .
C10 H10 0.9500 .
C11 C12 1.386(4) .
C11 H11 0.9500 .
C12 N3 1.341(3) .
C12 H12 0.9500 .
C13 N2 1.494(3) .
C13 C14 1.502(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N6 1.365(3) .
C14 C15 1.374(3) .
C15 N4 1.354(3) .
C15 H15 0.9500 .
C16 C17 1.387(3) .
C16 C21 1.394(3) .
C16 N6 1.432(3) .
C17 C18 1.389(4) .
C17 H17 0.9500 .
C18 C19 1.386(4) .
C18 H18 0.9500 .
C19 C20 1.386(4) .
C19 Br1 1.897(3) .
C20 C21 1.389(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
N4 N5 1.320(3) .
N5 N6 1.357(3) .
Cl1 O1 1.432(2) .
Cl1 O3 1.432(2) .
Cl1 O2 1.438(2) .
Cl1 O4 1.440(2) .
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
N1 C1 C2 C3 -0.6(4) .
C1 C2 C3 C4 1.1(4) .
C2 C3 C4 C5 -1.1(4) .
C3 C4 C5 N1 0.6(4) .
C3 C4 C5 C6 177.1(2) .
N1 C5 C6 N2 -31.4(3) .
C4 C5 C6 N2 152.0(2) .
N2 C7 C8 N3 41.4(3) .
N2 C7 C8 C9 -138.3(2) .
N3 C8 C9 C10 -3.4(4) .
C7 C8 C9 C10 176.3(2) .
C8 C9 C10 C11 1.3(4) .
C9 C10 C11 C12 0.7(4) .
C10 C11 C12 N3 -0.9(4) .
N2 C13 C14 N6 96.2(3) .
N2 C13 C14 C15 -81.8(3) .
N6 C14 C15 N4 -0.4(3) .
C13 C14 C15 N4 177.9(2) .
C21 C16 C17 C18 -0.8(4) .
N6 C16 C17 C18 179.1(2) .
C16 C17 C18 C19 -1.2(4) .
C17 C18 C19 C20 1.4(4) .
C17 C18 C19 Br1 180.00(19) .
C18 C19 C20 C21 0.2(4) .
Br1 C19 C20 C21 -178.31(19) .
C19 C20 C21 C16 -2.2(4) .
C17 C16 C21 C20 2.4(4) .
N6 C16 C21 C20 -177.4(2) .
C2 C1 N1 C5 0.1(4) .
C2 C1 N1 Zn1 156.6(2) .
C4 C5 N1 C1 -0.1(4) .
C6 C5 N1 C1 -176.7(2) .
C4 C5 N1 Zn1 -158.75(19) .
C6 C5 N1 Zn1 24.6(3) .
N1 Zn1 N1 C1 141.6(2) 2_556
N3 Zn1 N1 C1 -87.3(2) .
N3 Zn1 N1 C1 12.0(2) 2_556
N2 Zn1 N1 C1 -167.0(2) .
N2 Zn1 N1 C1 91.1(2) 2_556
N1 Zn1 N1 C5 -60.64(16) 2_556
N3 Zn1 N1 C5 70.48(17) .
N3 Zn1 N1 C5 169.77(16) 2_556
N2 Zn1 N1 C5 -9.27(16) .
N2 Zn1 N1 C5 -111.21(17) 2_556
C5 C6 N2 C7 -92.7(2) .
C5 C6 N2 C13 145.4(2) .
C5 C6 N2 Zn1 20.4(2) .
C8 C7 N2 C6 72.0(2) .
C8 C7 N2 C13 -164.55(19) .
C8 C7 N2 Zn1 -43.0(2) .
C14 C13 N2 C6 58.0(3) .
C14 C13 N2 C7 -66.0(2) .
C14 C13 N2 Zn1 178.92(16) .
N1 Zn1 N2 C6 164.67(15) 2_556
N1 Zn1 N2 C6 -6.77(14) .
N3 Zn1 N2 C6 -91.44(15) .
N2 Zn1 N2 C6 83.35(14) 2_556
N1 Zn1 N2 C7 -76.61(14) 2_556
N1 Zn1 N2 C7 111.95(14) .
N3 Zn1 N2 C7 27.28(13) .
N2 Zn1 N2 C7 -157.93(16) 2_556
N1 Zn1 N2 C13 41.34(16) 2_556
N1 Zn1 N2 C13 -130.10(16) .
N3 Zn1 N2 C13 145.23(16) .
N2 Zn1 N2 C13 -39.98(13) 2_556
C11 C12 N3 C8 -1.0(4) .
C11 C12 N3 Zn1 -160.0(2) .
C9 C8 N3 C12 3.2(4) .
C7 C8 N3 C12 -176.6(2) .
C9 C8 N3 Zn1 164.78(19) .
C7 C8 N3 Zn1 -14.9(2) .
N1 Zn1 N3 C12 -118.6(2) 2_556
N1 Zn1 N3 C12 69.9(2) .
N3 Zn1 N3 C12 -33.17(18) 2_556
N2 Zn1 N3 C12 152.1(2) .
N1 Zn1 N3 C8 81.55(17) 2_556
N1 Zn1 N3 C8 -89.96(17) .
N3 Zn1 N3 C8 167.02(19) 2_556
N2 Zn1 N3 C8 -7.71(16) .
C14 C15 N4 N5 0.4(3) .
C15 N4 N5 N6 -0.2(3) .
N4 N5 N6 C14 0.0(3) .
N4 N5 N6 C16 -179.9(2) .
C15 C14 N6 N5 0.3(3) .
C13 C14 N6 N5 -178.2(2) .
C15 C14 N6 C16 -179.9(2) .
C13 C14 N6 C16 1.6(4) .
C17 C16 N6 N5 55.1(3) .
C21 C16 N6 N5 -125.0(2) .
C17 C16 N6 C14 -124.7(3) .
C21 C16 N6 C14 55.2(3) .
