#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502082.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_4502082
loop_
_publ_author_name
'Urankar, Damijana'
'Pevec, Andrej'
'Turel, Iztok'
'Košmrlj, Janez'
_publ_section_title
;
 Pyridyl Conjugated 1,2,3-Triazole is a Versatile Coordination Ability
 Ligand Enabling Supramolecular Associations
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4920
_journal_paper_doi               10.1021/cg100993k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C28 H26 Au Cl5 N8'
_chemical_formula_weight         848.78
_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_method           SHELXL-97
_cell_angle_alpha                91.6150(16)
_cell_angle_beta                 101.7990(15)
_cell_angle_gamma                94.6117(17)
_cell_formula_units_Z            2
_cell_length_a                   7.4737(2)
_cell_length_b                   14.6923(4)
_cell_length_c                   14.7443(5)
_cell_measurement_reflns_used    5981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1578.02(8)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DENZO and SCALEPACK'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       'ω and φ 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12092
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_T_max  0.6286
_exptl_absorpt_correction_T_min  0.3610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+0.3904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                5074
_reflns_number_total             7148
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100993k_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502082
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
Au1 Au 1.0000 0.0000 0.0000 0.04056(7) Uani 1 2 d S
Au2 Au 0.5000 0.0000 0.5000 0.04969(7) Uani 1 2 d S
Cl1 Cl 0.72585(14) 0.04994(8) 0.01283(8) 0.0649(3) Uani 1 1 d .
Cl2 Cl 1.02915(17) -0.05431(9) 0.14455(8) 0.0722(3) Uani 1 1 d .
Cl3 Cl 0.30070(18) 0.06424(9) 0.57491(9) 0.0760(4) Uani 1 1 d .
Cl4 Cl 0.73876(17) 0.08444(9) 0.59446(9) 0.0751(3) Uani 1 1 d .
Cl5 Cl -0.04522(13) 0.34531(8) 0.60171(7) 0.0546(3) Uani 1 1 d .
N1 N 0.8691(4) 0.4552(2) 0.2762(2) 0.0429(7) Uani 1 1 d .
N2 N 0.7192(4) 0.4938(2) 0.2311(2) 0.0525(9) Uani 1 1 d .
N3 N 0.7716(4) 0.5419(2) 0.1663(2) 0.0518(8) Uani 1 1 d .
N4 N 0.9269(4) 0.2536(2) 0.4137(2) 0.0467(8) Uani 1 1 d D
H4N H 0.941(5) 0.280(3) 0.4681(15) 0.056 Uiso 1 1 d D
N1' N 0.4433(4) 0.3591(2) 0.5393(2) 0.0433(7) Uani 1 1 d .
N2' N 0.3450(4) 0.4173(2) 0.4861(3) 0.0537(9) Uani 1 1 d .
N3' N 0.3218(4) 0.3860(2) 0.3996(3) 0.0536(9) Uani 1 1 d .
N4' N 0.3058(4) 0.2771(2) 0.7054(2) 0.0474(8) Uani 1 1 d .
H4N' H 0.230(5) 0.302(3) 0.676(3) 0.057 Uiso 1 1 d .
C1 C 0.8609(5) 0.4019(2) 0.3559(3) 0.0462(9) Uani 1 1 d .
H1A H 0.7419 0.4051 0.3719 0.055 Uiso 1 1 calc R
H1B H 0.9537 0.4276 0.4081 0.055 Uiso 1 1 calc R
C2 C 0.8910(4) 0.3032(2) 0.3384(2) 0.0383(8) Uani 1 1 d .
C3 C 0.8867(5) 0.2618(3) 0.2542(3) 0.0494(10) Uani 1 1 d .
H3 H 0.8623 0.2948 0.2009 0.059 Uiso 1 1 calc R
C4 C 0.9182(6) 0.1710(3) 0.2477(3) 0.0631(12) Uani 1 1 d .
H4 H 0.9135 0.1428 0.1899 0.076 Uiso 1 1 calc R
C5 C 0.9564(7) 0.1223(3) 0.3258(4) 0.0641(12) Uani 1 1 d .
H5 H 0.9805 0.0613 0.3222 0.077 Uiso 1 1 calc R
C6 C 0.9583(6) 0.1650(3) 0.4082(3) 0.0615(12) Uani 1 1 d .
H6 H 0.9816 0.1326 0.4621 0.074 Uiso 1 1 calc R
C4A C 0.9522(5) 0.5338(2) 0.1686(3) 0.0402(8) Uani 1 1 d .
C5A C 1.0143(5) 0.4792(2) 0.2394(3) 0.0423(9) Uani 1 1 d .
H5A H 1.1329 0.4621 0.2582 0.051 Uiso 1 1 calc R
C1B C 1.0541(5) 0.5828(3) 0.1068(3) 0.0443(9) Uani 1 1 d .
C2B C 0.9840(6) 0.6560(3) 0.0594(3) 0.0566(11) Uani 1 1 d .
H2B H 0.8692 0.6730 0.0646 0.068 Uiso 1 1 calc R
C3B C 1.0838(7) 0.7042(3) 0.0043(3) 0.0691(13) Uani 1 1 d .
H3B H 1.0351 0.7532 -0.0277 0.083 Uiso 1 1 calc R
C4B C 1.2530(7) 0.6806(4) -0.0034(3) 0.0682(12) Uani 1 1 d .
H4B H 1.3202 0.7143 -0.0395 0.082 Uiso 1 1 calc R
C5B C 1.3246(6) 0.6070(3) 0.0418(3) 0.0663(12) Uani 1 1 d .
H5B H 1.4389 0.5902 0.0355 0.080 Uiso 1 1 calc R
C6B C 1.2253(6) 0.5578(3) 0.0970(3) 0.0531(10) Uani 1 1 d .
H6B H 1.2734 0.5079 0.1277 0.064 Uiso 1 1 calc R
C1' C 0.5088(5) 0.3807(3) 0.6381(3) 0.0489(9) Uani 1 1 d .
H1A' H 0.4471 0.4318 0.6560 0.059 Uiso 1 1 calc R
H1B' H 0.6391 0.3997 0.6496 0.059 Uiso 1 1 calc R
C2' C 0.4778(5) 0.3025(2) 0.6971(2) 0.0412(8) Uani 1 1 d .
C3' C 0.6154(5) 0.2561(3) 0.7455(3) 0.0551(11) Uani 1 1 d .
H3' H 0.7362 0.2712 0.7404 0.066 Uiso 1 1 calc R
C4' C 0.5755(7) 0.1871(3) 0.8017(3) 0.0665(13) Uani 1 1 d .
H4' H 0.6693 0.1556 0.8345 0.080 Uiso 1 1 calc R
C5' C 0.3990(7) 0.1651(3) 0.8093(3) 0.0667(13) Uani 1 1 d .
H5' H 0.3715 0.1199 0.8484 0.080 Uiso 1 1 calc R
C6' C 0.2632(6) 0.2103(3) 0.7588(3) 0.0583(11) Uani 1 1 d .
H6' H 0.1413 0.1947 0.7616 0.070 Uiso 1 1 calc R
C4A' C 0.4089(4) 0.3079(3) 0.3978(3) 0.0417(9) Uani 1 1 d .
C5A' C 0.4852(5) 0.2905(3) 0.4871(3) 0.0444(9) Uani 1 1 d .
H5A' H 0.5519 0.2416 0.5076 0.053 Uiso 1 1 calc R
C1B' C 0.4090(5) 0.2586(3) 0.3097(3) 0.0481(9) Uani 1 1 d .
C2B' C 0.3839(5) 0.3030(3) 0.2279(3) 0.0595(11) Uani 1 1 d .
H2B' H 0.3687 0.3652 0.2286 0.071 Uiso 1 1 calc R
C3B' C 0.3807(6) 0.2571(5) 0.1453(3) 0.0785(16) Uani 1 1 d .
H3B' H 0.3628 0.2882 0.0905 0.094 Uiso 1 1 calc R
C4B' C 0.4038(7) 0.1656(5) 0.1431(4) 0.0835(16) Uani 1 1 d .
H4B' H 0.4006 0.1344 0.0869 0.100 Uiso 1 1 calc R
C5B' C 0.4318(7) 0.1201(4) 0.2244(4) 0.0841(16) Uani 1 1 d .
H5B' H 0.4502 0.0583 0.2236 0.101 Uiso 1 1 calc R
C6B' C 0.4325(6) 0.1666(3) 0.3066(3) 0.0659(12) Uani 1 1 d .
H6B' H 0.4491 0.1353 0.3613 0.079 Uiso 1 1 calc 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
Cl2 Au1 Cl2 180.00(10) . 2_755
Cl2 Au1 Cl1 90.80(4) . 2_755
Cl2 Au1 Cl1 89.20(4) 2_755 2_755
Cl2 Au1 Cl1 89.20(4) . .
Cl2 Au1 Cl1 90.80(4) 2_755 .
Cl1 Au1 Cl1 180.00(9) 2_755 .
Cl3 Au2 Cl3 180.00(6) 2_656 .
Cl3 Au2 Cl4 89.89(5) 2_656 2_656
Cl3 Au2 Cl4 90.11(5) . 2_656
Cl3 Au2 Cl4 90.11(5) 2_656 .
Cl3 Au2 Cl4 89.89(5) . .
Cl4 Au2 Cl4 180.0 2_656 .
C5A N1 N2 110.5(3) . .
C5A N1 C1 128.6(3) . .
N2 N1 C1 120.7(3) . .
N3 N2 N1 106.5(3) . .
N2 N3 C4A 109.6(3) . .
C2 N4 C6 122.1(3) . .
C2 N4 H4N 120(3) . .
C6 N4 H4N 118(3) . .
N2' N1' C5A' 110.8(3) . .
N2' N1' C1' 120.1(3) . .
C5A' N1' C1' 128.7(3) . .
N3' N2' N1' 107.1(3) . .
N2' N3' C4A' 109.0(3) . .
C6' N4' C2' 123.5(3) . .
C6' N4' H4N' 120(3) . .
C2' N4' H4N' 116(3) . .
N1 C1 C2 111.9(3) . .
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 . .
N4 C2 C3 118.3(3) . .
N4 C2 C1 115.8(3) . .
C3 C2 C1 125.9(3) . .
C2 C3 C4 120.2(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 118.2(4) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
N4 C6 C5 121.0(4) . .
N4 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
N3 C4A C5A 107.6(3) . .
N3 C4A C1B 122.8(3) . .
C5A C4A C1B 129.4(3) . .
N1 C5A C4A 105.7(3) . .
N1 C5A H5A 127.2 . .
C4A C5A H5A 127.2 . .
C2B C1B C6B 118.8(4) . .
C2B C1B C4A 120.5(3) . .
C6B C1B C4A 120.6(3) . .
C1B C2B C3B 120.3(4) . .
C1B C2B H2B 119.9 . .
C3B C2B H2B 119.9 . .
C4B C3B C2B 120.6(4) . .
C4B C3B H3B 119.7 . .
C2B C3B H3B 119.7 . .
C3B C4B C5B 120.3(4) . .
C3B C4B H4B 119.9 . .
C5B C4B H4B 119.9 . .
C4B C5B C6B 119.7(4) . .
C4B C5B H5B 120.2 . .
C6B C5B H5B 120.2 . .
C5B C6B C1B 120.3(4) . .
C5B C6B H6B 119.8 . .
C1B C6B H6B 119.8 . .
N1' C1' C2' 113.4(3) . .
N1' C1' H1A' 108.9 . .
C2' C1' H1A' 108.9 . .
N1' C1' H1B' 108.9 . .
C2' C1' H1B' 108.9 . .
H1A' C1' H1B' 107.7 . .
N4' C2' C3' 117.6(4) . .
N4' C2' C1' 118.5(3) . .
C3' C2' C1' 123.8(4) . .
C2' C3' C4' 120.1(4) . .
C2' C3' H3' 119.9 . .
C4' C3' H3' 119.9 . .
C5' C4' C3' 120.0(4) . .
C5' C4' H4' 120.0 . .
C3' C4' H4' 120.0 . .
C4' C5' C6' 119.1(5) . .
C4' C5' H5' 120.4 . .
C6' C5' H5' 120.4 . .
N4' C6' C5' 119.6(4) . .
N4' C6' H6' 120.2 . .
C5' C6' H6' 120.2 . .
C5A' C4A' N3' 107.7(3) . .
C5A' C4A' C1B' 131.3(3) . .
N3' C4A' C1B' 121.0(3) . .
N1' C5A' C4A' 105.4(3) . .
N1' C5A' H5A' 127.3 . .
C4A' C5A' H5A' 127.3 . .
C2B' C1B' C6B' 118.2(4) . .
C2B' C1B' C4A' 120.8(4) . .
C6B' C1B' C4A' 121.0(4) . .
C3B' C2B' C1B' 121.1(5) . .
C3B' C2B' H2B' 119.5 . .
C1B' C2B' H2B' 119.5 . .
C4B' C3B' C2B' 120.2(5) . .
C4B' C3B' H3B' 119.9 . .
C2B' C3B' H3B' 119.9 . .
C3B' C4B' C5B' 119.7(5) . .
C3B' C4B' H4B' 120.2 . .
C5B' C4B' H4B' 120.2 . .
C6B' C5B' C4B' 119.6(5) . .
C6B' C5B' H5B' 120.2 . .
C4B' C5B' H5B' 120.2 . .
C5B' C6B' C1B' 121.2(5) . .
C5B' C6B' H6B' 119.4 . .
C1B' C6B' H6B' 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl2 2.2717(11) .
Au1 Cl2 2.2717(11) 2_755
Au1 Cl1 2.2726(9) 2_755
Au1 Cl1 2.2726(9) .
Au2 Cl3 2.2736(11) 2_656
Au2 Cl3 2.2736(11) .
Au2 Cl4 2.2789(13) 2_656
Au2 Cl4 2.2789(13) .
N1 C5A 1.336(4) .
N1 N2 1.356(4) .
N1 C1 1.440(5) .
N2 N3 1.309(4) .
N3 C4A 1.358(4) .
N4 C2 1.338(5) .
N4 C6 1.345(5) .
N4 H4N 0.863(14) .
N1' N2' 1.338(4) .
N1' C5A' 1.347(5) .
N1' C1' 1.455(5) .
N2' N3' 1.317(5) .
N3' C4A' 1.365(5) .
N4' C6' 1.334(5) .
N4' C2' 1.340(5) .
N4' H4N' 0.77(4) .
C1 C2 1.508(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.360(5) .
C3 C4 1.376(6) .
C3 H3 0.9300 .
C4 C5 1.365(6) .
C4 H4 0.9300 .
C5 C6 1.348(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C4A C5A 1.363(5) .
C4A C1B 1.470(5) .
C5A H5A 0.9300 .
C1B C2B 1.379(5) .
C1B C6B 1.393(5) .
C2B C3B 1.384(6) .
C2B H2B 0.9300 .
C3B C4B 1.364(6) .
C3B H3B 0.9300 .
C4B C5B 1.374(6) .
C4B H4B 0.9300 .
C5B C6B 1.389(6) .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C1' C2' 1.493(5) .
C1' H1A' 0.9700 .
C1' H1B' 0.9700 .
C2' C3' 1.368(5) .
C3' C4' 1.381(6) .
C3' H3' 0.9300 .
C4' C5' 1.360(7) .
C4' H4' 0.9300 .
C5' C6' 1.361(6) .
C5' H5' 0.9300 .
C6' H6' 0.9300 .
C4A' C5A' 1.364(5) .
C4A' C1B' 1.470(5) .
C5A' H5A' 0.9300 .
C1B' C2B' 1.373(5) .
C1B' C6B' 1.379(6) .
C2B' C3B' 1.371(6) .
C2B' H2B' 0.9300 .
C3B' C4B' 1.369(7) .
C3B' H3B' 0.9300 .
C4B' C5B' 1.376(8) .
C4B' H4B' 0.9300 .
C5B' C6B' 1.373(7) .
C5B' H5B' 0.9300 .
C6B' H6B' 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4' H4N' Cl5 0.77(4) 2.27(4) 3.016(3) 164(4) .
N4 H4N Cl5 0.863(14) 2.148(15) 3.009(3) 176(4) 1_655
C1' H1A' N2 0.97 2.54 3.416(5) 149.7 2_666
C1' H1B' Cl5 0.97 2.77 3.558(4) 139.2 1_655
C4' H4' Cl2 0.93 2.77 3.636(5) 155.5 2_756
C5A H5A N3' 0.93 2.60 3.347(5) 137.5 1_655
C6' H6' Cl2 0.93 2.87 3.564(4) 132.2 2_656
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
C5A N1 N2 N3 0.0(4)
C1 N1 N2 N3 176.2(3)
N1 N2 N3 C4A 0.6(4)
C5A' N1' N2' N3' 0.6(4)
C1' N1' N2' N3' 173.2(3)
N1' N2' N3' C4A' -1.0(4)
C5A N1 C1 C2 -68.9(5)
N2 N1 C1 C2 115.7(4)
C6 N4 C2 C3 -0.1(5)
C6 N4 C2 C1 -179.3(4)
N1 C1 C2 N4 165.4(3)
N1 C1 C2 C3 -13.8(5)
N4 C2 C3 C4 0.2(6)
C1 C2 C3 C4 179.4(4)
C2 C3 C4 C5 -0.8(7)
C3 C4 C5 C6 1.4(7)
C2 N4 C6 C5 0.6(6)
C4 C5 C6 N4 -1.3(7)
N2 N3 C4A C5A -1.0(4)
N2 N3 C4A C1B -177.4(3)
N2 N1 C5A C4A -0.6(4)
C1 N1 C5A C4A -176.4(3)
N3 C4A C5A N1 1.0(4)
C1B C4A C5A N1 177.0(4)
N3 C4A C1B C2B 16.0(6)
C5A C4A C1B C2B -159.5(4)
N3 C4A C1B C6B -165.8(4)
C5A C4A C1B C6B 18.7(6)
C6B C1B C2B C3B -0.9(7)
C4A C1B C2B C3B 177.4(4)
C1B C2B C3B C4B -0.5(7)
C2B C3B C4B C5B 1.5(8)
C3B C4B C5B C6B -1.2(8)
C4B C5B C6B C1B -0.1(7)
C2B C1B C6B C5B 1.1(6)
C4A C1B C6B C5B -177.1(4)
N2' N1' C1' C2' 134.1(3)
C5A' N1' C1' C2' -54.8(5)
C6' N4' C2' C3' 0.9(6)
C6' N4' C2' C1' -177.6(4)
N1' C1' C2' N4' -71.2(4)
N1' C1' C2' C3' 110.4(4)
N4' C2' C3' C4' -1.2(6)
C1' C2' C3' C4' 177.2(4)
C2' C3' C4' C5' -0.1(7)
C3' C4' C5' C6' 1.8(7)
C2' N4' C6' C5' 0.8(7)
C4' C5' C6' N4' -2.2(7)
N2' N3' C4A' C5A' 1.1(4)
N2' N3' C4A' C1B' -178.8(3)
N2' N1' C5A' C4A' 0.1(4)
C1' N1' C5A' C4A' -171.7(3)
N3' C4A' C5A' N1' -0.7(4)
C1B' C4A' C5A' N1' 179.2(4)
C5A' C4A' C1B' C2B' -156.1(4)
N3' C4A' C1B' C2B' 23.9(5)
C5A' C4A' C1B' C6B' 24.6(6)
N3' C4A' C1B' C6B' -155.5(4)
C6B' C1B' C2B' C3B' 0.5(6)
C4A' C1B' C2B' C3B' -178.9(4)
C1B' C2B' C3B' C4B' -0.4(7)
C2B' C3B' C4B' C5B' -0.6(8)
C3B' C4B' C5B' C6B' 1.4(8)
C4B' C5B' C6B' C1B' -1.2(8)
C2B' C1B' C6B' C5B' 0.3(7)
C4A' C1B' C6B' C5B' 179.7(4)
