# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2008 data_LiHBTx3H2O _database_code_depnum_ccdc_archive 'CCDC 706297' #:---------------------------------------------------------------------------- #:------------------------------CRYSTAL SOURCE-------------------------------- #:---------------------------------------------------------------------------- _audit_update_record 'Tue Jan 15 15:21:21 2008' _chemical_name_common 'Lithium hydrazinebistetrazolate trihydrate' _chemical_compound_source ; 5,5-hidrazinebistetrazole was treated with lithium hydroxide in water. ; _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_method 'not measured' _exptl_crystal_density_meas ? _exptl_special_details none #:---------------------------------------------------------------------------- #:---------------------------DATA COLLECTION---------------------------------- #:---------------------------------------------------------------------------- _audit_author_name 'Konstantin Karaghiosoff' _audit_creation_date 'Wed Jan 09 14:46:18 2008' _diffrn_ambient_temperature 100(2) _diffrn_source_type 'Spellman generator' _diffrn_source_power 2.00 _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_radiation_collimation '0.5 mm collimator' _diffrn_measurement_device 'CCD camera on \k-goniostat' _diffrn_measurement_device_type 'Oxford Xcalibur3 CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 15.9809 _kl_diffrn_measurement_detector_distance 50 _diffrn_special_details none loop_ _reflns_scale_group_code _reflns_scale_meas_F ? ? _cell_length_a 6.7522(4) _cell_length_b 7.7880(3) _cell_length_c 10.0091(4) _cell_angle_alpha 83.827(3) _cell_angle_beta 75.925(4) _cell_angle_gamma 66.539(4) _cell_volume 468.30(4) _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7271 _cell_measurement_theta_min 4.20 _cell_measurement_theta_max 30.11 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #:---------------------------------------------------------------------------- #:---------------------------ABSORPTION CORRECTION---------------------------- #:---------------------------------------------------------------------------- _exptl_absorpt_coefficient_mu 0.139 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.954 _exptl_absorpt_correction_T_max 0.989 _exptl_absorpt_process_details 'ABSPACK, Oxford Diffraction program, 2005' #:---------------------------------------------------------------------------- #:------------------------REFLECTION DATA ANALYSIS---------------------------- #:---------------------------------------------------------------------------- _diffrn_reflns_number 13435 #xl _diffrn_reflns_av_R_equivalents 0.0252 #xl _diffrn_reflns_av_sigmaI/netI 0.0241 #xl _diffrn_reflns_limit_h_min -9 #xl _diffrn_reflns_limit_h_max 9 #xl _diffrn_reflns_limit_k_min -10 #xl _diffrn_reflns_limit_k_max 10 #xl _diffrn_reflns_limit_l_min -14 #xl _diffrn_reflns_limit_l_max 14 #xl _diffrn_reflns_theta_min 4.20 #xl _diffrn_reflns_theta_max 30.11 #xl _diffrn_measured_fraction_theta_max 0.996 #xl _diffrn_reflns_theta_full 30.11 #xl _diffrn_measured_fraction_theta_full 0.996 #xl #:---------------------------------------------------------------------------- #:---------------------STRUCTURE SOLUTION AND REFINEMENT---------------------- #:---------------------------------------------------------------------------- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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' C C 0.0033 0.0016 '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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _reflns_number_total 2743 #xl _reflns_number_gt 2152 #xl _reflns_threshold_expression >2sigma(I) #xl _reflns_special_details ? _refine_ls_structure_factor_coef Fsqd #xl _refine_ls_matrix_type full #xl _refine_ls_weighting_scheme calc #xl _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.7103P] where P=(Fo^2^+2Fc^2^)/3' #xl _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none #xl _refine_ls_extinction_coef ? #xl _refine_ls_abs_structure_details ? #xl _refine_ls_abs_structure_Flack ? #xl _refine_ls_number_reflns 2743 #xl _refine_ls_number_parameters 186 #xl _refine_ls_number_restraints 0 #xl _refine_ls_R_factor_all 0.0410 #xl _refine_ls_R_factor_gt 0.0316 #xl _refine_ls_wR_factor_ref 0.0933 #xl _refine_ls_wR_factor_gt 0.0898 #xl _refine_ls_goodness_of_fit_ref 1.104 #xl _refine_ls_restrained_S_all 1.104 #xl _refine_ls_shift/su_max 0.000 #xl _refine_ls_shift/su_mean 0.000 #xl _refine_diff_density_max 0.287 #xl _refine_diff_density_min -0.245 #xl _refine_diff_density_rms 0.051 #xl _refine_special_details ? #:---------------------------------------------------------------------------- #:-----------------------------REFERENCES------------------------------------- #:---------------------------------------------------------------------------- _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_structure_solution ; A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for crystal structure determination and refinement; J. Appl. Crystallogr. 1999, 32, 115-119. ; _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_molecular_graphics ? _computing_publication_material ? #:---------------------------------------------------------------------------- #:---------------------TABLES AND GEOMETRICAL DATA---------------------------- #:---------------------------------------------------------------------------- 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 _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.18633(16) 0.54887(14) 0.56006(10) 0.0101(2) Uani 1 1 d . . . N5 N 0.13359(15) 0.38545(12) 0.76700(9) 0.01229(19) Uani 1 1 d . . . N7 N 0.34400(14) 0.39914(12) 0.49252(9) 0.01136(18) Uani 1 1 d . . . O2 O 0.28176(13) 0.01256(11) 0.57737(8) 0.01371(17) Uani 1 1 d . . . O1 O 0.18550(13) 0.88199(11) 0.85421(8) 0.01393(17) Uani 1 1 d . . . N8 N 0.36300(14) 0.45406(12) 0.35865(9) 0.01170(18) Uani 1 1 d . . . N6 N 0.11805(15) 0.55968(12) 0.70311(9) 0.01143(18) Uani 1 1 d . . . N2 N 0.29374(14) 0.20911(12) 1.07222(9) 0.01266(19) Uani 1 1 d . . . N10 N 0.10618(14) 0.69280(12) 0.47674(9) 0.01158(18) Uani 1 1 d . . . N3 N 0.37356(15) 0.33941(12) 1.04453(9) 0.01223(18) Uani 1 1 d . . . N1 N 0.18496(14) 0.20959(12) 0.97430(9) 0.01169(18) Uani 1 1 d . . . N9 N 0.22301(14) 0.62774(12) 0.34915(9) 0.01240(19) Uani 1 1 d . . . N4 N 0.32254(14) 0.43168(12) 0.92662(8) 0.01074(18) Uani 1 1 d . . . C1 C 0.20791(16) 0.34760(13) 0.88745(10) 0.0100(2) Uani 1 1 d . . . Li1 Li 0.4312(3) 0.6322(3) 0.83259(19) 0.0154(4) Uani 1 1 d . . . Li2 Li 0.4854(3) 0.1419(3) 0.57556(19) 0.0166(4) Uani 1 1 d . . . O3 O 0.64178(14) 0.06549(12) 0.72059(8) 0.01780(18) Uani 1 1 d . . . H5 H 0.021(2) 0.356(2) 0.7687(14) 0.020(3) Uiso 1 1 d . . . H6 H -0.010(3) 0.641(2) 0.7296(15) 0.022(4) Uiso 1 1 d . . . H3B H 0.689(3) 0.152(3) 0.7320(19) 0.050(5) Uiso 1 1 d . . . H2B H 0.166(3) 0.086(3) 0.5534(18) 0.040(5) Uiso 1 1 d . . . H1A H 0.084(3) 0.856(3) 0.9044(19) 0.050(5) Uiso 1 1 d . . . H3A H 0.652(3) -0.014(3) 0.7905(18) 0.036(4) Uiso 1 1 d . . . H1B H 0.199(3) 0.969(3) 0.8947(18) 0.041(5) Uiso 1 1 d . . . H2A H 0.238(3) -0.036(2) 0.653(2) 0.037(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C2 0.0107(4) 0.0111(4) 0.0105(5) 0.0005(3) -0.0033(3) -0.0059(4) N5 0.0167(4) 0.0127(4) 0.0112(4) 0.0046(3) -0.0063(3) -0.0088(3) N7 0.0120(4) 0.0127(4) 0.0095(4) 0.0002(3) -0.0020(3) -0.0052(3) O2 0.0148(4) 0.0127(4) 0.0119(4) 0.0016(3) -0.0038(3) -0.0035(3) O1 0.0147(4) 0.0134(4) 0.0140(4) -0.0014(3) -0.0013(3) -0.0064(3) N8 0.0124(4) 0.0131(4) 0.0102(4) 0.0012(3) -0.0027(3) -0.0057(3) N6 0.0139(4) 0.0094(4) 0.0087(4) 0.0014(3) -0.0014(3) -0.0032(3) N2 0.0143(4) 0.0137(4) 0.0116(4) 0.0009(3) -0.0041(3) -0.0066(3) N10 0.0124(4) 0.0126(4) 0.0095(4) 0.0008(3) -0.0020(3) -0.0051(3) N3 0.0144(4) 0.0128(4) 0.0094(4) 0.0016(3) -0.0023(3) -0.0057(3) N1 0.0131(4) 0.0130(4) 0.0100(4) 0.0016(3) -0.0033(3) -0.0060(3) N9 0.0122(4) 0.0138(4) 0.0112(4) 0.0003(3) -0.0023(3) -0.0053(3) N4 0.0121(4) 0.0119(4) 0.0089(4) 0.0001(3) -0.0032(3) -0.0049(3) C1 0.0096(4) 0.0105(4) 0.0087(4) -0.0008(3) -0.0008(3) -0.0030(4) Li1 0.0174(9) 0.0145(8) 0.0145(9) 0.0008(7) -0.0021(7) -0.0074(7) Li2 0.0190(9) 0.0142(8) 0.0169(9) 0.0013(7) -0.0056(7) -0.0060(7) O3 0.0239(4) 0.0174(4) 0.0159(4) 0.0057(3) -0.0086(3) -0.0109(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C2 N10 1.3342(13) . ? C2 N7 1.3346(13) . ? C2 N6 1.3942(13) . ? N5 C1 1.3757(13) . ? N5 N6 1.4120(12) . ? N5 H5 0.870(15) . ? N7 N8 1.3534(11) . ? N7 Li2 2.030(2) . ? O2 Li2 1.996(2) 2_656 ? O2 Li2 1.998(2) . ? O2 H2B 0.837(19) . ? O2 H2A 0.849(19) . ? O1 Li1 1.982(2) . ? O1 H1A 0.83(2) . ? O1 H1B 0.87(2) . ? N8 N9 1.3153(12) . ? N8 Li1 2.070(2) 2_666 ? N6 H6 0.843(15) . ? N2 N3 1.3036(12) . ? N2 N1 1.3591(12) . ? N10 N9 1.3568(12) . ? N3 N4 1.3588(12) . ? N3 Li1 2.092(2) 2_667 ? N1 C1 1.3421(13) . ? N4 C1 1.3372(13) . ? N4 Li1 2.031(2) . ? Li1 H1A 2.29(2) . ? Li2 O3 1.907(2) . ? Li2 Li2 2.728(4) 2_656 ? O3 H3B 0.87(2) . ? O3 H3A 0.879(19) . ? 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 _geom_angle_publ_flag N10 C2 N7 113.04(9) . . ? N10 C2 N6 122.66(9) . . ? N7 C2 N6 124.22(9) . . ? C1 N5 N6 116.04(8) . . ? C1 N5 H5 114.7(9) . . ? N6 N5 H5 114.2(9) . . ? C2 N7 N8 103.91(8) . . ? C2 N7 Li2 126.14(9) . . ? N8 N7 Li2 129.47(8) . . ? Li2 O2 Li2 86.16(8) 2_656 . ? Li2 O2 H2B 114.0(12) 2_656 . ? Li2 O2 H2B 111.1(12) . . ? Li2 O2 H2A 121.9(12) 2_656 . ? Li2 O2 H2A 117.6(12) . . ? H2B O2 H2A 105.3(16) . . ? Li1 O1 H1A 101.0(14) . . ? Li1 O1 H1B 118.2(11) . . ? H1A O1 H1B 107.7(18) . . ? N9 N8 N7 109.65(8) . . ? N9 N8 Li1 109.36(8) . 2_666 ? N7 N8 Li1 140.25(8) . 2_666 ? C2 N6 N5 112.94(8) . . ? C2 N6 H6 112.8(10) . . ? N5 N6 H6 110.2(10) . . ? N3 N2 N1 109.88(8) . . ? C2 N10 N9 103.77(8) . . ? N2 N3 N4 109.93(8) . . ? N2 N3 Li1 120.24(8) . 2_667 ? N4 N3 Li1 129.66(8) . 2_667 ? C1 N1 N2 103.73(8) . . ? N8 N9 N10 109.62(8) . . ? C1 N4 N3 103.85(8) . . ? C1 N4 Li1 131.15(8) . . ? N3 N4 Li1 124.76(8) . . ? N4 C1 N1 112.61(9) . . ? N4 C1 N5 125.01(9) . . ? N1 C1 N5 122.22(9) . . ? O1 Li1 N4 110.52(9) . . ? O1 Li1 N8 120.41(10) . 2_666 ? N4 Li1 N8 111.28(9) . 2_666 ? O1 Li1 N3 100.85(8) . 2_667 ? N4 Li1 N3 105.58(9) . 2_667 ? N8 Li1 N3 106.56(9) 2_666 2_667 ? O1 Li1 H1A 20.8(5) . . ? N4 Li1 H1A 89.8(5) . . ? N8 Li1 H1A 133.9(5) 2_666 . ? N3 Li1 H1A 106.2(5) 2_667 . ? O3 Li2 O2 99.86(9) . 2_656 ? O3 Li2 O2 114.22(10) . . ? O2 Li2 O2 93.84(8) 2_656 . ? O3 Li2 N7 130.68(10) . . ? O2 Li2 N7 105.94(9) 2_656 . ? O2 Li2 N7 105.26(9) . . ? O3 Li2 Li2 115.19(11) . 2_656 ? O2 Li2 Li2 46.96(6) 2_656 2_656 ? O2 Li2 Li2 46.88(6) . 2_656 ? N7 Li2 Li2 113.18(11) . 2_656 ? Li2 O3 H3B 109.1(13) . . ? Li2 O3 H3A 137.8(11) . . ? H3B O3 H3A 110.8(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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N10 C2 N7 N8 0.11(11) . . . . ? N6 C2 N7 N8 -176.84(9) . . . . ? N10 C2 N7 Li2 -172.53(9) . . . . ? N6 C2 N7 Li2 10.53(15) . . . . ? C2 N7 N8 N9 0.11(10) . . . . ? Li2 N7 N8 N9 172.40(9) . . . . ? C2 N7 N8 Li1 168.63(12) . . . 2_666 ? Li2 N7 N8 Li1 -19.07(18) . . . 2_666 ? N10 C2 N6 N5 151.39(9) . . . . ? N7 C2 N6 N5 -31.95(13) . . . . ? C1 N5 N6 C2 140.13(9) . . . . ? N7 C2 N10 N9 -0.27(11) . . . . ? N6 C2 N10 N9 176.73(9) . . . . ? N1 N2 N3 N4 -0.34(11) . . . . ? N1 N2 N3 Li1 -176.13(8) . . . 2_667 ? N3 N2 N1 C1 0.40(10) . . . . ? N7 N8 N9 N10 -0.28(10) . . . . ? Li1 N8 N9 N10 -172.53(8) 2_666 . . . ? C2 N10 N9 N8 0.33(10) . . . . ? N2 N3 N4 C1 0.12(11) . . . . ? Li1 N3 N4 C1 175.40(9) 2_667 . . . ? N2 N3 N4 Li1 -174.78(9) . . . . ? Li1 N3 N4 Li1 0.49(17) 2_667 . . . ? N3 N4 C1 N1 0.14(11) . . . . ? Li1 N4 C1 N1 174.58(10) . . . . ? N3 N4 C1 N5 -175.28(9) . . . . ? Li1 N4 C1 N5 -0.84(17) . . . . ? N2 N1 C1 N4 -0.33(11) . . . . ? N2 N1 C1 N5 175.23(9) . . . . ? N6 N5 C1 N4 -20.10(14) . . . . ? N6 N5 C1 N1 164.90(9) . . . . ? C1 N4 Li1 O1 77.94(13) . . . . ? N3 N4 Li1 O1 -108.64(10) . . . . ? C1 N4 Li1 N8 -58.59(14) . . . 2_666 ? N3 N4 Li1 N8 114.83(10) . . . 2_666 ? C1 N4 Li1 N3 -173.82(9) . . . 2_667 ? N3 N4 Li1 N3 -0.39(14) . . . 2_667 ? Li2 O2 Li2 O3 -102.61(12) 2_656 . . . ? Li2 O2 Li2 O2 0.0 2_656 . . 2_656 ? Li2 O2 Li2 N7 107.67(11) 2_656 . . . ? C2 N7 Li2 O3 -58.25(18) . . . . ? N8 N7 Li2 O3 131.03(13) . . . . ? C2 N7 Li2 O2 -176.94(9) . . . 2_656 ? N8 N7 Li2 O2 12.33(14) . . . 2_656 ? C2 N7 Li2 O2 84.42(12) . . . . ? N8 N7 Li2 O2 -86.31(12) . . . . ? C2 N7 Li2 Li2 133.59(12) . . . 2_656 ? N8 N7 Li2 Li2 -37.14(17) . . . 2_656 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? #?# use this item for nonbonding or very weakly bonding contacts, e.g.: #?# Sb1 N13 3.906(13) . . ? #?# Mn Mn 3.253(2) . 2 ? 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 N5 H5 N9 0.870(15) 2.208(15) 2.9569(12) 144.0(12) 2_566 N6 H6 N2 0.843(15) 2.415(15) 3.1423(13) 144.9(13) 2_567 O3 H3B N9 0.87(2) 2.06(2) 2.8456(13) 148.6(17) 2_666 O2 H2B N10 0.837(19) 2.020(19) 2.8385(12) 166.0(17) 2_566 O1 H1A N1 0.83(2) 2.14(2) 2.9633(12) 177.3(18) 2_567 O3 H3A N2 0.879(19) 1.921(19) 2.7942(12) 172.6(16) 2_657 O1 H1B N1 0.87(2) 2.07(2) 2.9333(12) 169.4(16) 1_565 O2 H2A O1 0.849(19) 2.036(19) 2.8598(11) 163.2(17) 1_545 _geom_special_details ? #:---------------------------------------------------------------------------- #:--------------------------ARCHIVING AND CHECKING---------------------------- #:---------------------------------------------------------------------------- _audit_block_code C2H8Li2N10O3_dx034_Miro _audit_creation_method 'form98_non/compatible with shelxl97-2' _chemical_name_systematic ; lithium hydrazinebistetrazolate trihydrate ; _chemical_formula_moiety 'C2 H8 Li2 N10 O3' _chemical_formula_sum 'C2 H8 Li2 N10 O3' _chemical_formula_weight 234.06 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.660 _exptl_crystal_F_000 240 _kl_archive_comment ? _kl_archive_SHELXL_comment 'release 97-2' _kl_archive_SHELXL_res ; #TITL dx034 in P-1 CELL 0.71073 6.7522 7.7880 10.0091 83.827 75.925 66.539 ZERR 2.00 0.0004 0.0003 0.0004 0.003 0.004 0.004 LATT 1 SFAC C H C N O LI UNIT 0 16 4 20 6 4 MERG 2 FMAP 2 PLAN 25 ACTA BOND $H CONF EQIV $1 -x, -y+1, -z+1 EQIV $2 -x, -y+1, -z+2 EQIV $3 -x+1, -y+1, -z+1 EQIV $4 -x+1, -y, -z+2 EQIV $5 x, y+1, z EQIV $6 x, y-1, z HTAB N5 N9_$1 HTAB N6 N2_$2 HTAB O3 N9_$3 HTAB O3 N10_$3 HTAB O2 N10_$1 HTAB O1 N1_$2 HTAB O3 N2_$4 HTAB O1 N1_$5 HTAB O2 O1_$6 L.S. 14 TEMP -173.00 WGHT 0.057200 0.013400 FVAR 0.35346 C2 3 0.186326 0.548868 0.560055 11.00000 0.01072 0.01112 = 0.01050 0.00054 -0.00326 -0.00588 N5 4 0.133585 0.385452 0.766997 11.00000 0.01674 0.01266 = 0.01121 0.00458 -0.00630 -0.00883 N7 4 0.344004 0.399139 0.492517 11.00000 0.01202 0.01266 = 0.00953 0.00023 -0.00201 -0.00518 O2 5 0.281762 0.012562 0.577371 11.00000 0.01479 0.01275 = 0.01192 0.00160 -0.00377 -0.00355 O1 5 0.185498 0.881993 0.854207 11.00000 0.01467 0.01337 = 0.01404 -0.00144 -0.00134 -0.00644 N8 4 0.362997 0.454062 0.358649 11.00000 0.01240 0.01311 = 0.01017 0.00120 -0.00271 -0.00571 N6 4 0.118052 0.559678 0.703106 11.00000 0.01394 0.00940 = 0.00869 0.00142 -0.00142 -0.00316 N2 4 0.293743 0.209107 1.072216 11.00000 0.01430 0.01367 = 0.01164 0.00095 -0.00414 -0.00661 N10 4 0.106184 0.692800 0.476740 11.00000 0.01240 0.01263 = 0.00952 0.00075 -0.00204 -0.00507 N3 4 0.373558 0.339413 1.044534 11.00000 0.01436 0.01277 = 0.00944 0.00157 -0.00226 -0.00573 N1 4 0.184964 0.209585 0.974304 11.00000 0.01307 0.01295 = 0.01004 0.00161 -0.00332 -0.00601 N9 4 0.223007 0.627736 0.349148 11.00000 0.01219 0.01377 = 0.01124 0.00030 -0.00232 -0.00527 N4 4 0.322543 0.431684 0.926616 11.00000 0.01214 0.01192 = 0.00888 0.00013 -0.00324 -0.00492 C1 3 0.207906 0.347601 0.887455 11.00000 0.00955 0.01046 = 0.00868 -0.00083 -0.00078 -0.00304 LI1 6 0.431245 0.632219 0.832594 11.00000 0.01743 0.01446 = 0.01452 0.00075 -0.00209 -0.00745 LI2 6 0.485354 0.141929 0.575560 11.00000 0.01900 0.01420 = 0.01693 0.00129 -0.00561 -0.00604 O3 5 0.641782 0.065486 0.720594 11.00000 0.02394 0.01735 = 0.01586 0.00566 -0.00856 -0.01088 H5 2 0.021263 0.356251 0.768669 11.00000 0.01985 H6 2 -0.010358 0.641146 0.729558 11.00000 0.02171 H3B 2 0.688553 0.151536 0.732048 11.00000 0.05024 H2B 2 0.166063 0.085655 0.553381 11.00000 0.04040 H1A 2 0.083968 0.855711 0.904422 11.00000 0.04995 H3A 2 0.651826 -0.013763 0.790507 11.00000 0.03648 H1B 2 0.199296 0.969091 0.894744 11.00000 0.04056 H2A 2 0.238428 -0.036225 0.652935 11.00000 0.03700 HKLF 4 REM dx034 in P-1 REM R1 = 0.0316 for 2152 Fo > 4sig(Fo) and 0.0410 for all 2743 data REM 186 parameters refined using 0 restraints END WGHT 0.0572 0.0134 REM Highest difference peak 0.287, deepest hole -0.245, 1-sigma level 0.051 Q1 1 0.2811 0.3756 0.8956 11.00000 0.05 0.29 Q2 1 0.2160 0.2687 0.9213 11.00000 0.05 0.26 Q3 1 0.1240 0.6137 0.5278 11.00000 0.05 0.25 Q4 1 0.2327 0.2033 1.0233 11.00000 0.05 0.23 Q5 1 0.1621 0.5530 0.6244 11.00000 0.05 0.22 Q6 1 0.1516 0.3797 0.8356 11.00000 0.05 0.22 Q7 1 0.4441 0.3556 1.0916 11.00000 0.05 0.21 Q8 1 0.4160 0.3808 0.2985 11.00000 0.05 0.21 Q9 1 0.4346 0.3048 0.5237 11.00000 0.05 0.20 Q10 1 0.2874 0.1322 1.1385 11.00000 0.05 0.20 Q11 1 0.3518 0.2696 1.0625 11.00000 0.05 0.20 Q12 1 0.2804 0.4541 0.5371 11.00000 0.05 0.20 Q13 1 0.3507 0.4085 0.4496 11.00000 0.05 0.20 Q14 1 -0.0267 0.7607 0.4924 11.00000 0.05 0.20 Q15 1 0.3948 0.5059 0.8832 11.00000 0.05 0.20 Q16 1 0.3686 0.3819 0.9829 11.00000 0.05 0.19 Q17 1 0.1280 0.4723 0.7370 11.00000 0.05 0.19 Q18 1 0.2842 0.5529 0.9114 11.00000 0.05 0.18 Q19 1 0.3843 -0.0006 0.5227 11.00000 0.05 0.18 Q20 1 0.2043 0.5755 0.7394 11.00000 0.05 0.17 Q21 1 0.1037 0.1477 1.0001 11.00000 0.05 0.17 Q22 1 0.1387 0.6801 0.4430 11.00000 0.05 0.17 Q23 1 0.2858 0.7680 0.8910 11.00000 0.05 0.17 Q24 1 0.2774 0.5339 0.3521 11.00000 0.05 0.16 Q25 1 0.0909 0.3215 0.7409 11.00000 0.05 0.16 ; _kl_archive_SCHAKAL_comment ? _kl_archive_SCHAKAL_dat ? _kl_archive_ORTEP_comment ? _kl_archive_ORTEP_ins ? _kl_archive_ORTEP_pdf ? _kl_archive_rtf_text ? data_RbHBT _database_code_depnum_ccdc_archive 'CCDC 706298' _audit_update_record 'Tue Jan 15 16:28:14 2008' _chemical_name_common 'Rubidium hydrazinebistetrazolate' _chemical_compound_source ; 5,5-hidrazinebistetrazole was treated with rubidium carbonate in water. ; _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_method 'not measured' _exptl_crystal_density_meas ? _exptl_special_details none #:-------------------------------------------------------------------------- #:---------------------------DATA COLLECTION-------------------------------- #:-------------------------------------------------------------------------- _audit_author_name 'Konstantin Karaghiosoff' _audit_creation_date 'Mon Jan 07 12:19:55 2008' _diffrn_ambient_temperature 100(2) _diffrn_source_type 'Spellman generator' _diffrn_source_power 2.00 _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_radiation_collimation '0.5 mm collimator' _diffrn_measurement_device 'CCD camera on \k-goniostat' _diffrn_measurement_device_type 'Oxford Xcalibur3 CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 15.9809 _kl_diffrn_measurement_detector_distance 50 _diffrn_special_details none loop_ _reflns_scale_group_code _reflns_scale_meas_F ? ? _cell_length_a 6.5093(2) _cell_length_b 20.3928(6) _cell_length_c 6.7479(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.490(4) _cell_angle_gamma 90.00 _cell_volume 833.46(4) _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6435 _cell_measurement_theta_min 3.7119 _cell_measurement_theta_max 29.9994 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #:-------------------------------------------------------------------------- #:---------------------------ABSORPTION CORRECTION-------------------------- #:-------------------------------------------------------------------------- _exptl_absorpt_coefficient_mu 11.720 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.37166 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details 'ABSPACK, Oxford Diffraction program,2005' #:-------------------------------------------------------------------------- #:------------------------REFLECTION DATA ANALYSIS-------------------------- #:-------------------------------------------------------------------------- _diffrn_reflns_number 12036 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.72 _diffrn_reflns_theta_max 32.72 _reflns_number_total 2863 _reflns_number_gt 2234 _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 32.72 _diffrn_measured_fraction_theta_full 0.933 #:-------------------------------------------------------------------------- #:---------------------STRUCTURE SOLUTION AND REFINEMENT-------------------- #:-------------------------------------------------------------------------- _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 2 1/n' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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' C C 0.0033 0.0016 '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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _reflns_threshold_expression >2sigma(I _reflns_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2863 _refine_ls_number_parameters 135 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0211 _refine_ls_wR_factor_ref 0.0452 _refine_ls_wR_factor_gt 0.0398 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.634 _refine_diff_density_min -0.823 _refine_diff_density_rms 0.145 _refine_special_details ? #:-------------------------------------------------------------------------- #:-----------------------------REFERENCES----------------------------------- #:-------------------------------------------------------------------------- _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_structure_solution ; A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for crystal structure determination and refinement; J. Appl. Crystallogr. 1999, 32, 115-119. ; _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_molecular_graphics ? _computing_publication_material ? #:-------------------------------------------------------------------------- #:---------------------TABLES AND GEOMETRICAL DATA-------------------------- #:-------------------------------------------------------------------------- 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 _atom_site_disorder_assembly _atom_site_disorder_group Rb2 Rb 0.73991(3) 0.073993(10) 0.32571(3) 0.00957(5) Uani 1 1 d . . . Rb1 Rb 0.40081(3) 0.132298(10) -0.28509(3) 0.00951(5) Uani 1 1 d . . . N10 N 0.2216(3) 0.04049(8) -0.0028(3) 0.0091(3) Uani 1 1 d . . . N4 N 0.2791(3) 0.28572(9) 0.1791(3) 0.0114(4) Uani 1 1 d . . . N2 N 0.5653(3) 0.24834(9) 0.1177(3) 0.0130(4) Uani 1 1 d . . . C2 C 0.1557(3) 0.07176(10) 0.1374(3) 0.0080(4) Uani 1 1 d . . . N6 N 0.0329(3) 0.12962(9) 0.0918(3) 0.0115(4) Uani 1 1 d . . . N7 N 0.2030(3) 0.03941(9) 0.3211(3) 0.0094(3) Uani 1 1 d . . . N5 N 0.1327(3) 0.18201(9) 0.2369(3) 0.0128(4) Uani 1 1 d . . . N9 N 0.3121(3) -0.01581(9) 0.0993(3) 0.0098(3) Uani 1 1 d . . . N1 N 0.4568(3) 0.19503(9) 0.1485(3) 0.0109(3) Uani 1 1 d . . . N8 N 0.3029(3) -0.01629(9) 0.2905(3) 0.0097(3) Uani 1 1 d . . . N3 N 0.4614(3) 0.30213(9) 0.1371(3) 0.0125(4) Uani 1 1 d . . . C1 C 0.2846(3) 0.22018(10) 0.1848(3) 0.0089(4) Uani 1 1 d . . . H6 H 0.002(4) 0.1418(12) -0.024(4) 0.014(7) Uiso 1 1 d . . . H5 H 0.031(4) 0.2066(14) 0.250(4) 0.027(8) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rb2 0.01023(9) 0.01009(10) 0.00953(9) 0.00063(7) 0.00497(7) -0.00016(8) Rb1 0.01046(9) 0.00821(9) 0.01066(9) -0.00072(7) 0.00482(7) 0.00056(7) N10 0.0094(8) 0.0085(8) 0.0104(8) -0.0008(7) 0.0046(6) 0.0004(7) N4 0.0146(9) 0.0080(8) 0.0131(8) -0.0016(7) 0.0069(7) -0.0018(7) N2 0.0130(9) 0.0119(9) 0.0149(9) -0.0011(7) 0.0060(7) -0.0017(7) C2 0.0072(9) 0.0075(9) 0.0093(9) -0.0013(7) 0.0031(7) -0.0035(8) N6 0.0126(8) 0.0075(9) 0.0139(9) 0.0012(7) 0.0043(7) 0.0003(7) N7 0.0117(8) 0.0072(8) 0.0098(8) 0.0003(6) 0.0043(7) -0.0003(7) N5 0.0213(10) 0.0046(8) 0.0196(10) -0.0022(7) 0.0157(8) -0.0008(7) N9 0.0078(8) 0.0100(8) 0.0112(8) 0.0001(7) 0.0029(6) -0.0002(7) N1 0.0137(8) 0.0093(9) 0.0115(8) -0.0013(7) 0.0069(7) -0.0011(7) N8 0.0093(8) 0.0091(8) 0.0097(8) -0.0005(7) 0.0024(6) 0.0001(7) N3 0.0138(9) 0.0108(9) 0.0137(9) -0.0020(7) 0.0059(7) -0.0035(7) C1 0.0140(10) 0.0071(9) 0.0064(9) -0.0014(7) 0.0048(7) -0.0020(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rb2 N8 2.9494(17) 3_656 ? Rb2 N9 3.0058(17) 3_655 ? Rb2 N1 3.0500(18) . ? Rb2 N6 3.1018(19) 1_655 ? Rb2 N7 3.1069(16) 1_655 ? Rb2 N9 3.2134(17) . ? Rb2 N7 3.2431(17) 3_656 ? Rb2 N3 3.2643(18) 4_666 ? Rb2 N10 3.2651(17) 3_655 ? Rb2 N8 3.3229(17) . ? Rb2 N10 3.3592(17) . ? Rb2 C2 3.386(2) 1_655 ? Rb1 N9 2.9984(18) 3_655 ? Rb1 N3 3.0239(18) 4_565 ? Rb1 N4 3.0581(18) 4_665 ? Rb1 N8 3.0608(17) 3_655 ? Rb1 N1 3.0902(17) . ? Rb1 N7 3.1308(17) 1_554 ? Rb1 N2 3.1742(18) 4_565 ? Rb1 N10 3.1816(17) . ? Rb1 N5 3.2176(19) 1_554 ? Rb1 N2 3.4642(18) . ? Rb1 Rb2 4.1750(3) 1_554 ? N10 C2 1.335(3) . ? N10 N9 1.357(2) . ? N10 Rb2 3.2651(17) 3_655 ? N4 C1 1.337(3) . ? N4 N3 1.359(2) . ? N4 Rb1 3.0581(18) 4_566 ? N4 Rb2 3.6728(18) 4_565 ? N2 N3 1.320(2) . ? N2 N1 1.353(2) . ? N2 Rb1 3.1742(18) 4_666 ? C2 N7 1.337(3) . ? C2 N6 1.395(3) . ? C2 Rb2 3.386(2) 1_455 ? N6 N5 1.434(3) . ? N6 Rb2 3.1018(19) 1_455 ? N6 H6 0.77(3) . ? N7 N8 1.362(2) . ? N7 Rb2 3.1069(16) 1_455 ? N7 Rb1 3.1308(17) 1_556 ? N7 Rb2 3.2431(17) 3_656 ? N5 C1 1.401(3) . ? N5 Rb1 3.2176(19) 1_556 ? N5 Rb2 3.5878(18) 1_455 ? N5 H5 0.86(3) . ? N9 N8 1.313(2) . ? N9 Rb1 2.9984(18) 3_655 ? N9 Rb2 3.0058(17) 3_655 ? N1 C1 1.334(3) . ? N8 Rb2 2.9494(17) 3_656 ? N8 Rb1 3.0608(17) 3_655 ? N3 Rb1 3.0239(18) 4_666 ? N3 Rb2 3.2643(18) 4_565 ? 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 _geom_angle_publ_flag N8 Rb2 N9 131.79(5) 3_656 3_655 ? N8 Rb2 N1 115.42(5) 3_656 . ? N9 Rb2 N1 96.01(5) 3_655 . ? N8 Rb2 N6 150.04(5) 3_656 1_655 ? N9 Rb2 N6 62.24(5) 3_655 1_655 ? N1 Rb2 N6 84.28(5) . 1_655 ? N8 Rb2 N7 108.81(4) 3_656 1_655 ? N9 Rb2 N7 70.82(4) 3_655 1_655 ? N1 Rb2 N7 128.96(5) . 1_655 ? N6 Rb2 N7 45.44(5) 1_655 1_655 ? N8 Rb2 N9 81.13(5) 3_656 . ? N9 Rb2 N9 63.02(5) 3_655 . ? N1 Rb2 N9 88.91(5) . . ? N6 Rb2 N9 123.62(5) 1_655 . ? N7 Rb2 N9 122.74(4) 1_655 . ? N8 Rb2 N7 24.83(4) 3_656 3_656 ? N9 Rb2 N7 111.24(5) 3_655 3_656 ? N1 Rb2 N7 139.05(4) . 3_656 ? N6 Rb2 N7 135.11(5) 1_655 3_656 ? N7 Rb2 N7 89.72(4) 1_655 3_656 ? N9 Rb2 N7 77.83(4) . 3_656 ? N8 Rb2 N3 84.56(5) 3_656 4_666 ? N9 Rb2 N3 142.03(5) 3_655 4_666 ? N1 Rb2 N3 71.76(4) . 4_666 ? N6 Rb2 N3 80.54(5) 1_655 4_666 ? N7 Rb2 N3 88.90(4) 1_655 4_666 ? N9 Rb2 N3 148.06(4) . 4_666 ? N7 Rb2 N3 100.03(4) 3_656 4_666 ? N8 Rb2 N10 110.84(5) 3_656 3_655 ? N9 Rb2 N10 24.56(4) 3_655 3_655 ? N1 Rb2 N10 120.01(4) . 3_655 ? N6 Rb2 N10 73.15(5) 1_655 3_655 ? N7 Rb2 N10 61.25(4) 1_655 3_655 ? N9 Rb2 N10 62.62(4) . 3_655 ? N7 Rb2 N10 87.96(4) 3_656 3_655 ? N3 Rb2 N10 149.21(4) 4_666 3_655 ? N8 Rb2 N8 59.20(5) 3_656 . ? N9 Rb2 N8 85.34(4) 3_655 . ? N1 Rb2 N8 92.40(4) . . ? N6 Rb2 N8 146.72(5) 1_655 . ? N7 Rb2 N8 132.98(5) 1_655 . ? N9 Rb2 N8 23.11(4) . . ? N7 Rb2 N8 61.45(4) 3_656 . ? N3 Rb2 N8 129.76(4) 4_666 . ? N10 Rb2 N8 80.16(4) 3_655 . ? N8 Rb2 N10 95.92(4) 3_656 . ? N9 Rb2 N10 63.59(4) 3_655 . ? N1 Rb2 N10 65.76(4) . . ? N6 Rb2 N10 113.24(5) 1_655 . ? N7 Rb2 N10 133.69(4) 1_655 . ? N9 Rb2 N10 23.70(4) . . ? N7 Rb2 N10 99.03(4) 3_656 . ? N3 Rb2 N10 133.01(4) 4_666 . ? N10 Rb2 N10 73.64(5) 3_655 . ? N8 Rb2 N10 38.15(4) . . ? N8 Rb2 C2 132.06(5) 3_656 1_655 ? N9 Rb2 C2 57.50(5) 3_655 1_655 ? N1 Rb2 C2 108.36(5) . 1_655 ? N6 Rb2 C2 24.33(5) 1_655 1_655 ? N7 Rb2 C2 23.25(4) 1_655 1_655 ? N9 Rb2 C2 119.11(4) . 1_655 ? N7 Rb2 C2 111.97(5) 3_656 1_655 ? N3 Rb2 C2 91.53(5) 4_666 1_655 ? N10 Rb2 C2 58.17(4) 3_655 1_655 ? N8 Rb2 C2 138.31(5) . 1_655 ? N10 Rb2 C2 119.82(4) . 1_655 ? N9 Rb1 N3 145.89(5) 3_655 4_565 ? N9 Rb1 N4 94.00(5) 3_655 4_665 ? N3 Rb1 N4 118.83(5) 4_565 4_665 ? N9 Rb1 N8 25.01(5) 3_655 3_655 ? N3 Rb1 N8 154.12(5) 4_565 3_655 ? N4 Rb1 N8 83.83(5) 4_665 3_655 ? N9 Rb1 N1 95.32(5) 3_655 . ? N3 Rb1 N1 75.96(5) 4_565 . ? N4 Rb1 N1 91.69(5) 4_665 . ? N8 Rb1 N1 118.35(5) 3_655 . ? N9 Rb1 N7 82.83(5) 3_655 1_554 ? N3 Rb1 N7 92.94(5) 4_565 1_554 ? N4 Rb1 N7 110.88(5) 4_665 1_554 ? N8 Rb1 N7 65.62(4) 3_655 1_554 ? N1 Rb1 N7 157.42(5) . 1_554 ? N9 Rb1 N2 165.98(5) 3_655 4_565 ? N3 Rb1 N2 24.44(5) 4_565 4_565 ? N4 Rb1 N2 94.44(5) 4_665 4_565 ? N8 Rb1 N2 168.25(5) 3_655 4_565 ? N1 Rb1 N2 73.26(5) . 4_565 ? N7 Rb1 N2 104.51(5) 1_554 4_565 ? N9 Rb1 N10 65.95(4) 3_655 . ? N3 Rb1 N10 80.40(5) 4_565 . ? N4 Rb1 N10 148.37(5) 4_665 . ? N8 Rb1 N10 85.59(4) 3_655 . ? N1 Rb1 N10 67.58(4) . . ? N7 Rb1 N10 91.44(4) 1_554 . ? N2 Rb1 N10 101.51(4) 4_565 . ? N9 Rb1 N5 134.02(5) 3_655 1_554 ? N3 Rb1 N5 63.61(5) 4_565 1_554 ? N4 Rb1 N5 84.56(5) 4_665 1_554 ? N8 Rb1 N5 110.14(5) 3_655 1_554 ? N1 Rb1 N5 130.64(5) . 1_554 ? N7 Rb1 N5 55.69(4) 1_554 1_554 ? N2 Rb1 N5 58.11(5) 4_565 1_554 ? N10 Rb1 N5 127.04(4) . 1_554 ? N9 Rb1 N2 104.30(5) 3_655 . ? N3 Rb1 N2 80.50(5) 4_565 . ? N4 Rb1 N2 70.26(5) 4_665 . ? N8 Rb1 N2 121.49(4) 3_655 . ? N1 Rb1 N2 22.93(4) . . ? N7 Rb1 N2 172.77(4) 1_554 . ? N2 Rb1 N2 68.274(18) 4_565 . ? N10 Rb1 N2 90.46(4) . . ? N5 Rb1 N2 118.00(4) 1_554 . ? N9 Rb1 Rb2 47.33(3) 3_655 . ? N3 Rb1 Rb2 115.60(3) 4_565 . ? N4 Rb1 Rb2 94.93(3) 4_665 . ? N8 Rb1 Rb2 71.12(3) 3_655 . ? N1 Rb1 Rb2 48.00(3) . . ? N7 Rb1 Rb2 125.73(3) 1_554 . ? N2 Rb1 Rb2 120.63(3) 4_565 . ? N10 Rb1 Rb2 53.44(3) . . ? N5 Rb1 Rb2 178.57(3) 1_554 . ? N2 Rb1 Rb2 60.57(3) . . ? N9 Rb1 Rb2 69.22(3) 3_655 1_554 ? N3 Rb1 Rb2 134.51(3) 4_565 1_554 ? N4 Rb1 Rb2 58.63(3) 4_665 1_554 ? N8 Rb1 Rb2 44.91(3) 3_655 1_554 ? N1 Rb1 Rb2 143.84(3) . 1_554 ? N7 Rb1 Rb2 56.05(3) 1_554 1_554 ? N2 Rb1 Rb2 124.80(3) 4_565 1_554 ? N10 Rb1 Rb2 127.11(3) . 1_554 ? N5 Rb1 Rb2 71.13(3) 1_554 1_554 ? N2 Rb1 Rb2 127.26(3) . 1_554 ? Rb2 Rb1 Rb2 109.744(7) . 1_554 ? C2 N10 N9 103.69(16) . . ? C2 N10 Rb1 115.25(13) . . ? N9 N10 Rb1 127.98(12) . . ? C2 N10 Rb2 159.62(13) . 3_655 ? N9 N10 Rb2 66.96(10) . 3_655 ? Rb1 N10 Rb2 83.49(4) . 3_655 ? C2 N10 Rb2 86.61(11) . . ? N9 N10 Rb2 72.11(10) . . ? Rb1 N10 Rb2 77.03(4) . . ? Rb2 N10 Rb2 106.36(5) 3_655 . ? C1 N4 N3 103.63(17) . . ? C1 N4 Rb1 123.93(13) . 4_566 ? N3 N4 Rb1 132.20(13) . 4_566 ? C1 N4 Rb2 142.37(13) . 4_565 ? N3 N4 Rb2 62.04(10) . 4_565 ? Rb1 N4 Rb2 76.06(4) 4_566 4_565 ? N3 N2 N1 109.72(17) . . ? N3 N2 Rb1 71.39(11) . 4_666 ? N1 N2 Rb1 160.46(13) . 4_666 ? N3 N2 Rb1 128.56(13) . . ? N1 N2 Rb1 62.82(10) . . ? Rb1 N2 Rb1 132.65(6) 4_666 . ? N10 C2 N7 113.39(18) . . ? N10 C2 N6 123.68(18) . . ? N7 C2 N6 122.71(18) . . ? N10 C2 Rb2 141.33(13) . 1_455 ? N7 C2 Rb2 66.58(10) . 1_455 ? N6 C2 Rb2 66.35(11) . 1_455 ? N10 C2 Rb2 71.28(11) . . ? N7 C2 Rb2 79.73(11) . . ? N6 C2 Rb2 121.45(12) . . ? Rb2 C2 Rb2 140.02(6) 1_455 . ? C2 N6 N5 113.55(17) . . ? C2 N6 Rb2 89.31(12) . 1_455 ? N5 N6 Rb2 97.72(11) . 1_455 ? C2 N6 H6 114.3(19) . . ? N5 N6 H6 109.7(19) . . ? Rb2 N6 H6 130.5(19) 1_455 . ? C2 N7 N8 103.38(16) . . ? C2 N7 Rb2 90.17(11) . 1_455 ? N8 N7 Rb2 135.24(12) . 1_455 ? C2 N7 Rb1 111.83(12) . 1_556 ? N8 N7 Rb1 124.23(11) . 1_556 ? Rb2 N7 Rb1 87.31(4) 1_455 1_556 ? C2 N7 Rb2 163.51(13) . 3_656 ? N8 N7 Rb2 65.42(10) . 3_656 ? Rb2 N7 Rb2 90.28(4) 1_455 3_656 ? Rb1 N7 Rb2 84.65(4) 1_556 3_656 ? C2 N7 Rb2 78.55(11) . . ? N8 N7 Rb2 69.14(10) . . ? Rb2 N7 Rb2 155.41(6) 1_455 . ? Rb1 N7 Rb2 77.00(4) 1_556 . ? Rb2 N7 Rb2 106.70(4) 3_656 . ? C1 N5 N6 115.31(16) . . ? C1 N5 Rb1 104.68(13) . 1_556 ? N6 N5 Rb1 113.18(12) . 1_556 ? C1 N5 Rb2 174.24(13) . 1_455 ? N6 N5 Rb2 58.95(10) . 1_455 ? Rb1 N5 Rb2 78.29(4) 1_556 1_455 ? C1 N5 H5 110.2(18) . . ? N6 N5 H5 109.3(18) . . ? Rb1 N5 H5 103.4(18) 1_556 . ? Rb2 N5 H5 73.5(18) 1_455 . ? N8 N9 N10 109.71(16) . . ? N8 N9 Rb1 80.15(11) . 3_655 ? N10 N9 Rb1 166.04(12) . 3_655 ? N8 N9 Rb2 154.77(13) . 3_655 ? N10 N9 Rb2 88.48(11) . 3_655 ? Rb1 N9 Rb2 85.49(5) 3_655 3_655 ? N8 N9 Rb2 83.13(11) . . ? N10 N9 Rb2 84.18(10) . . ? Rb1 N9 Rb2 87.36(4) 3_655 . ? Rb2 N9 Rb2 116.98(5) 3_655 . ? C1 N1 N2 103.88(17) . . ? C1 N1 Rb2 131.81(13) . . ? N2 N1 Rb2 115.87(12) . . ? C1 N1 Rb1 121.13(13) . . ? N2 N1 Rb1 94.25(11) . . ? Rb2 N1 Rb1 83.16(4) . . ? N9 N8 N7 109.81(16) . . ? N9 N8 Rb2 156.72(13) . 3_656 ? N7 N8 Rb2 89.75(11) . 3_656 ? N9 N8 Rb1 74.84(11) . 3_655 ? N7 N8 Rb1 169.93(12) . 3_655 ? Rb2 N8 Rb1 87.98(5) 3_656 3_655 ? N9 N8 Rb2 73.76(11) . . ? N7 N8 Rb2 88.34(11) . . ? Rb2 N8 Rb2 120.80(5) 3_656 . ? Rb1 N8 Rb2 84.41(4) 3_655 . ? N2 N3 N4 109.53(17) . . ? N2 N3 Rb1 84.17(11) . 4_666 ? N4 N3 Rb1 156.25(13) . 4_666 ? N2 N3 Rb2 134.49(13) . 4_565 ? N4 N3 Rb2 96.38(11) . 4_565 ? Rb1 N3 Rb2 86.34(5) 4_666 4_565 ? N1 C1 N4 113.24(18) . . ? N1 C1 N5 123.38(19) . . ? N4 C1 N5 123.27(18) . . ? 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 _geom_torsion_publ_flag N8 Rb2 Rb1 N9 -105.40(7) 3_656 . . 3_655 ? N1 Rb2 Rb1 N9 178.71(6) . . . 3_655 ? N6 Rb2 Rb1 N9 74.03(6) 1_655 . . 3_655 ? N7 Rb2 Rb1 N9 47.72(5) 1_655 . . 3_655 ? N9 Rb2 Rb1 N9 -72.66(6) . . . 3_655 ? N7 Rb2 Rb1 N9 -61.36(7) 3_656 . . 3_655 ? N3 Rb2 Rb1 N9 141.80(6) 4_666 . . 3_655 ? N10 Rb2 Rb1 N9 -5.49(5) 3_655 . . 3_655 ? N8 Rb2 Rb1 N9 -85.93(5) . . . 3_655 ? N10 Rb2 Rb1 N9 -89.63(6) . . . 3_655 ? C2 Rb2 Rb1 N9 53.97(6) 1_655 . . 3_655 ? N8 Rb2 Rb1 N3 38.40(7) 3_656 . . 4_565 ? N9 Rb2 Rb1 N3 143.80(6) 3_655 . . 4_565 ? N1 Rb2 Rb1 N3 -37.49(6) . . . 4_565 ? N6 Rb2 Rb1 N3 -142.17(5) 1_655 . . 4_565 ? N7 Rb2 Rb1 N3 -168.48(5) 1_655 . . 4_565 ? N9 Rb2 Rb1 N3 71.13(5) . . . 4_565 ? N7 Rb2 Rb1 N3 82.44(7) 3_656 . . 4_565 ? N3 Rb2 Rb1 N3 -74.40(4) 4_666 . . 4_565 ? N10 Rb2 Rb1 N3 138.30(5) 3_655 . . 4_565 ? N8 Rb2 Rb1 N3 57.86(5) . . . 4_565 ? N10 Rb2 Rb1 N3 54.16(5) . . . 4_565 ? C2 Rb2 Rb1 N3 -162.23(5) 1_655 . . 4_565 ? N8 Rb2 Rb1 N4 163.71(7) 3_656 . . 4_665 ? N9 Rb2 Rb1 N4 -90.89(6) 3_655 . . 4_665 ? N1 Rb2 Rb1 N4 87.82(5) . . . 4_665 ? N6 Rb2 Rb1 N4 -16.86(5) 1_655 . . 4_665 ? N7 Rb2 Rb1 N4 -43.17(5) 1_655 . . 4_665 ? N9 Rb2 Rb1 N4 -163.55(5) . . . 4_665 ? N7 Rb2 Rb1 N4 -152.25(6) 3_656 . . 4_665 ? N3 Rb2 Rb1 N4 50.91(5) 4_666 . . 4_665 ? N10 Rb2 Rb1 N4 -96.38(4) 3_655 . . 4_665 ? N8 Rb2 Rb1 N4 -176.82(4) . . . 4_665 ? N10 Rb2 Rb1 N4 179.48(5) . . . 4_665 ? C2 Rb2 Rb1 N4 -36.92(5) 1_655 . . 4_665 ? N8 Rb2 Rb1 N8 -114.54(8) 3_656 . . 3_655 ? N9 Rb2 Rb1 N8 -9.14(6) 3_655 . . 3_655 ? N1 Rb2 Rb1 N8 169.57(6) . . . 3_655 ? N6 Rb2 Rb1 N8 64.89(5) 1_655 . . 3_655 ? N7 Rb2 Rb1 N8 38.58(5) 1_655 . . 3_655 ? N9 Rb2 Rb1 N8 -81.80(5) . . . 3_655 ? N7 Rb2 Rb1 N8 -70.50(6) 3_656 . . 3_655 ? N3 Rb2 Rb1 N8 132.66(5) 4_666 . . 3_655 ? N10 Rb2 Rb1 N8 -14.63(5) 3_655 . . 3_655 ? N8 Rb2 Rb1 N8 -95.07(4) . . . 3_655 ? N10 Rb2 Rb1 N8 -98.77(5) . . . 3_655 ? C2 Rb2 Rb1 N8 44.83(5) 1_655 . . 3_655 ? N8 Rb2 Rb1 N1 75.89(7) 3_656 . . . ? N9 Rb2 Rb1 N1 -178.71(6) 3_655 . . . ? N6 Rb2 Rb1 N1 -104.68(6) 1_655 . . . ? N7 Rb2 Rb1 N1 -130.99(5) 1_655 . . . ? N9 Rb2 Rb1 N1 108.63(5) . . . . ? N7 Rb2 Rb1 N1 119.93(7) 3_656 . . . ? N3 Rb2 Rb1 N1 -36.91(5) 4_666 . . . ? N10 Rb2 Rb1 N1 175.80(5) 3_655 . . . ? N8 Rb2 Rb1 N1 95.36(5) . . . . ? N10 Rb2 Rb1 N1 91.66(6) . . . . ? C2 Rb2 Rb1 N1 -124.74(6) 1_655 . . . ? N8 Rb2 Rb1 N7 -76.11(7) 3_656 . . 1_554 ? N9 Rb2 Rb1 N7 29.29(6) 3_655 . . 1_554 ? N1 Rb2 Rb1 N7 -152.00(6) . . . 1_554 ? N6 Rb2 Rb1 N7 103.32(5) 1_655 . . 1_554 ? N7 Rb2 Rb1 N7 77.01(4) 1_655 . . 1_554 ? N9 Rb2 Rb1 N7 -43.37(5) . . . 1_554 ? N7 Rb2 Rb1 N7 -32.07(9) 3_656 . . 1_554 ? N3 Rb2 Rb1 N7 171.09(5) 4_666 . . 1_554 ? N10 Rb2 Rb1 N7 23.80(5) 3_655 . . 1_554 ? N8 Rb2 Rb1 N7 -56.64(5) . . . 1_554 ? N10 Rb2 Rb1 N7 -60.34(5) . . . 1_554 ? C2 Rb2 Rb1 N7 83.26(5) 1_655 . . 1_554 ? N8 Rb2 Rb1 N2 65.58(7) 3_656 . . 4_565 ? N9 Rb2 Rb1 N2 170.98(6) 3_655 . . 4_565 ? N1 Rb2 Rb1 N2 -10.31(6) . . . 4_565 ? N6 Rb2 Rb1 N2 -114.99(5) 1_655 . . 4_565 ? N7 Rb2 Rb1 N2 -141.30(5) 1_655 . . 4_565 ? N9 Rb2 Rb1 N2 98.32(5) . . . 4_565 ? N7 Rb2 Rb1 N2 109.62(7) 3_656 . . 4_565 ? N3 Rb2 Rb1 N2 -47.22(5) 4_666 . . 4_565 ? N10 Rb2 Rb1 N2 165.49(5) 3_655 . . 4_565 ? N8 Rb2 Rb1 N2 85.05(5) . . . 4_565 ? N10 Rb2 Rb1 N2 81.35(5) . . . 4_565 ? C2 Rb2 Rb1 N2 -135.05(5) 1_655 . . 4_565 ? N8 Rb2 Rb1 N10 -15.76(7) 3_656 . . . ? N9 Rb2 Rb1 N10 89.63(6) 3_655 . . . ? N1 Rb2 Rb1 N10 -91.66(6) . . . . ? N6 Rb2 Rb1 N10 163.66(5) 1_655 . . . ? N7 Rb2 Rb1 N10 137.35(5) 1_655 . . . ? N9 Rb2 Rb1 N10 16.97(5) . . . . ? N7 Rb2 Rb1 N10 28.27(7) 3_656 . . . ? N3 Rb2 Rb1 N10 -128.57(5) 4_666 . . . ? N10 Rb2 Rb1 N10 84.14(5) 3_655 . . . ? N8 Rb2 Rb1 N10 3.70(5) . . . . ? C2 Rb2 Rb1 N10 143.60(5) 1_655 . . . ? N8 Rb2 Rb1 N5 94.5(14) 3_656 . . 1_554 ? N9 Rb2 Rb1 N5 -160.1(14) 3_655 . . 1_554 ? N1 Rb2 Rb1 N5 18.6(14) . . . 1_554 ? N6 Rb2 Rb1 N5 -86.0(14) 1_655 . . 1_554 ? N7 Rb2 Rb1 N5 -112.3(14) 1_655 . . 1_554 ? N9 Rb2 Rb1 N5 127.3(14) . . . 1_554 ? N7 Rb2 Rb1 N5 138.6(14) 3_656 . . 1_554 ? N3 Rb2 Rb1 N5 -18.3(14) 4_666 . . 1_554 ? N10 Rb2 Rb1 N5 -165.6(14) 3_655 . . 1_554 ? N8 Rb2 Rb1 N5 114.0(14) . . . 1_554 ? N10 Rb2 Rb1 N5 110.3(14) . . . 1_554 ? C2 Rb2 Rb1 N5 -106.1(14) 1_655 . . 1_554 ? N8 Rb2 Rb1 N2 99.69(7) 3_656 . . . ? N9 Rb2 Rb1 N2 -154.92(6) 3_655 . . . ? N1 Rb2 Rb1 N2 23.80(6) . . . . ? N6 Rb2 Rb1 N2 -80.88(5) 1_655 . . . ? N7 Rb2 Rb1 N2 -107.20(5) 1_655 . . . ? N9 Rb2 Rb1 N2 132.42(5) . . . . ? N7 Rb2 Rb1 N2 143.73(6) 3_656 . . . ? N3 Rb2 Rb1 N2 -13.12(5) 4_666 . . . ? N10 Rb2 Rb1 N2 -160.41(5) 3_655 . . . ? N8 Rb2 Rb1 N2 119.15(5) . . . . ? N10 Rb2 Rb1 N2 115.45(5) . . . . ? C2 Rb2 Rb1 N2 -100.94(5) 1_655 . . . ? N8 Rb2 Rb1 Rb2 -137.90(6) 3_656 . . 1_554 ? N9 Rb2 Rb1 Rb2 -32.50(4) 3_655 . . 1_554 ? N1 Rb2 Rb1 Rb2 146.21(4) . . . 1_554 ? N6 Rb2 Rb1 Rb2 41.53(4) 1_655 . . 1_554 ? N7 Rb2 Rb1 Rb2 15.22(3) 1_655 . . 1_554 ? N9 Rb2 Rb1 Rb2 -105.16(3) . . . 1_554 ? N7 Rb2 Rb1 Rb2 -93.86(5) 3_656 . . 1_554 ? N3 Rb2 Rb1 Rb2 109.30(3) 4_666 . . 1_554 ? N10 Rb2 Rb1 Rb2 -37.99(3) 3_655 . . 1_554 ? N8 Rb2 Rb1 Rb2 -118.43(3) . . . 1_554 ? N10 Rb2 Rb1 Rb2 -122.13(4) . . . 1_554 ? C2 Rb2 Rb1 Rb2 21.47(3) 1_655 . . 1_554 ? N9 Rb1 N10 C2 133.50(14) 3_655 . . . ? N3 Rb1 N10 C2 -52.27(13) 4_565 . . . ? N4 Rb1 N10 C2 78.88(16) 4_665 . . . ? N8 Rb1 N10 C2 149.57(14) 3_655 . . . ? N1 Rb1 N10 C2 26.41(13) . . . . ? N7 Rb1 N10 C2 -145.01(13) 1_554 . . . ? N2 Rb1 N10 C2 -39.89(14) 4_565 . . . ? N5 Rb1 N10 C2 -98.44(14) 1_554 . . . ? N2 Rb1 N10 C2 28.02(13) . . . . ? Rb2 Rb1 N10 C2 79.87(13) . . . . ? Rb2 Rb1 N10 C2 167.95(12) 1_554 . . . ? N9 Rb1 N10 N9 -0.94(16) 3_655 . . . ? N3 Rb1 N10 N9 173.29(15) 4_565 . . . ? N4 Rb1 N10 N9 -55.56(19) 4_665 . . . ? N8 Rb1 N10 N9 15.13(15) 3_655 . . . ? N1 Rb1 N10 N9 -108.03(15) . . . . ? N7 Rb1 N10 N9 80.55(15) 1_554 . . . ? N2 Rb1 N10 N9 -174.33(15) 4_565 . . . ? N5 Rb1 N10 N9 127.12(14) 1_554 . . . ? N2 Rb1 N10 N9 -106.42(15) . . . . ? Rb2 Rb1 N10 N9 -54.57(14) . . . . ? Rb2 Rb1 N10 N9 33.50(16) 1_554 . . . ? N9 Rb1 N10 Rb2 -54.87(4) 3_655 . . 3_655 ? N3 Rb1 N10 Rb2 119.36(5) 4_565 . . 3_655 ? N4 Rb1 N10 Rb2 -109.49(8) 4_665 . . 3_655 ? N8 Rb1 N10 Rb2 -38.80(4) 3_655 . . 3_655 ? N1 Rb1 N10 Rb2 -161.96(5) . . . 3_655 ? N7 Rb1 N10 Rb2 26.62(4) 1_554 . . 3_655 ? N2 Rb1 N10 Rb2 131.74(4) 4_565 . . 3_655 ? N5 Rb1 N10 Rb2 73.19(6) 1_554 . . 3_655 ? N2 Rb1 N10 Rb2 -160.35(4) . . . 3_655 ? Rb2 Rb1 N10 Rb2 -108.50(4) . . . 3_655 ? Rb2 Rb1 N10 Rb2 -20.43(5) 1_554 . . 3_655 ? N9 Rb1 N10 Rb2 53.63(4) 3_655 . . . ? N3 Rb1 N10 Rb2 -132.14(4) 4_565 . . . ? N4 Rb1 N10 Rb2 -0.99(10) 4_665 . . . ? N8 Rb1 N10 Rb2 69.70(4) 3_655 . . . ? N1 Rb1 N10 Rb2 -53.47(4) . . . . ? N7 Rb1 N10 Rb2 135.12(4) 1_554 . . . ? N2 Rb1 N10 Rb2 -119.76(4) 4_565 . . . ? N5 Rb1 N10 Rb2 -178.31(4) 1_554 . . . ? N2 Rb1 N10 Rb2 -51.86(4) . . . . ? Rb2 Rb1 N10 Rb2 88.07(3) 1_554 . . . ? N8 Rb2 N10 C2 53.99(12) 3_656 . . . ? N9 Rb2 N10 C2 -171.86(13) 3_655 . . . ? N1 Rb2 N10 C2 -61.26(12) . . . . ? N6 Rb2 N10 C2 -133.05(12) 1_655 . . . ? N7 Rb2 N10 C2 177.18(11) 1_655 . . . ? N9 Rb2 N10 C2 105.56(16) . . . . ? N7 Rb2 N10 C2 78.84(12) 3_656 . . . ? N3 Rb2 N10 C2 -34.08(14) 4_666 . . . ? N10 Rb2 N10 C2 164.01(14) 3_655 . . . ? N8 Rb2 N10 C2 69.11(12) . . . . ? C2 Rb2 N10 C2 -159.31(14) 1_655 . . . ? N8 Rb2 N10 N9 -51.57(11) 3_656 . . . ? N9 Rb2 N10 N9 82.58(11) 3_655 . . . ? N1 Rb2 N10 N9 -166.82(11) . . . . ? N6 Rb2 N10 N9 121.39(10) 1_655 . . . ? N7 Rb2 N10 N9 71.61(12) 1_655 . . . ? N7 Rb2 N10 N9 -26.72(11) 3_656 . . . ? N3 Rb2 N10 N9 -139.64(10) 4_666 . . . ? N10 Rb2 N10 N9 58.45(9) 3_655 . . . ? N8 Rb2 N10 N9 -36.45(10) . . . . ? C2 Rb2 N10 N9 95.13(11) 1_655 . . . ? N8 Rb2 N10 Rb1 170.87(4) 3_656 . . . ? N9 Rb2 N10 Rb1 -54.97(4) 3_655 . . . ? N1 Rb2 N10 Rb1 55.62(4) . . . . ? N6 Rb2 N10 Rb1 -16.17(5) 1_655 . . . ? N7 Rb2 N10 Rb1 -65.94(6) 1_655 . . . ? N9 Rb2 N10 Rb1 -137.56(11) . . . . ? N7 Rb2 N10 Rb1 -164.28(4) 3_656 . . . ? N3 Rb2 N10 Rb1 82.80(6) 4_666 . . . ? N10 Rb2 N10 Rb1 -79.11(4) 3_655 . . . ? N8 Rb2 N10 Rb1 -174.01(8) . . . . ? C2 Rb2 N10 Rb1 -42.43(6) 1_655 . . . ? N8 Rb2 N10 Rb2 -110.02(5) 3_656 . . 3_655 ? N9 Rb2 N10 Rb2 24.14(5) 3_655 . . 3_655 ? N1 Rb2 N10 Rb2 134.74(6) . . . 3_655 ? N6 Rb2 N10 Rb2 62.94(6) 1_655 . . 3_655 ? N7 Rb2 N10 Rb2 13.17(8) 1_655 . . 3_655 ? N9 Rb2 N10 Rb2 -58.45(9) . . . 3_655 ? N7 Rb2 N10 Rb2 -85.17(5) 3_656 . . 3_655 ? N3 Rb2 N10 Rb2 161.91(5) 4_666 . . 3_655 ? N10 Rb2 N10 Rb2 0.0 3_655 . . 3_655 ? N8 Rb2 N10 Rb2 -94.90(8) . . . 3_655 ? C2 Rb2 N10 Rb2 36.68(7) 1_655 . . 3_655 ? N9 Rb1 N2 N3 -163.43(16) 3_655 . . . ? N3 Rb1 N2 N3 -17.98(16) 4_565 . . . ? N4 Rb1 N2 N3 107.43(17) 4_665 . . . ? N8 Rb1 N2 N3 176.72(15) 3_655 . . . ? N1 Rb1 N2 N3 -94.3(2) . . . . ? N7 Rb1 N2 N3 7.1(5) 1_554 . . . ? N2 Rb1 N2 N3 4.05(17) 4_565 . . . ? N10 Rb1 N2 N3 -98.17(17) . . . . ? N5 Rb1 N2 N3 35.19(18) 1_554 . . . ? Rb2 Rb1 N2 N3 -144.66(17) . . . . ? Rb2 Rb1 N2 N3 122.00(15) 1_554 . . . ? N9 Rb1 N2 N1 -69.08(12) 3_655 . . . ? N3 Rb1 N2 N1 76.37(12) 4_565 . . . ? N4 Rb1 N2 N1 -158.22(13) 4_665 . . . ? N8 Rb1 N2 N1 -88.93(12) 3_655 . . . ? N7 Rb1 N2 N1 101.4(4) 1_554 . . . ? N2 Rb1 N2 N1 98.40(10) 4_565 . . . ? N10 Rb1 N2 N1 -3.82(12) . . . . ? N5 Rb1 N2 N1 129.54(11) 1_554 . . . ? Rb2 Rb1 N2 N1 -50.31(11) . . . . ? Rb2 Rb1 N2 N1 -143.65(10) 1_554 . . . ? N9 Rb1 N2 Rb1 96.24(8) 3_655 . . 4_666 ? N3 Rb1 N2 Rb1 -118.31(9) 4_565 . . 4_666 ? N4 Rb1 N2 Rb1 7.10(7) 4_665 . . 4_666 ? N8 Rb1 N2 Rb1 76.39(9) 3_655 . . 4_666 ? N1 Rb1 N2 Rb1 165.32(17) . . . 4_666 ? N7 Rb1 N2 Rb1 -93.3(3) 1_554 . . 4_666 ? N2 Rb1 N2 Rb1 -96.28(10) 4_565 . . 4_666 ? N10 Rb1 N2 Rb1 161.50(8) . . . 4_666 ? N5 Rb1 N2 Rb1 -65.14(9) 1_554 . . 4_666 ? Rb2 Rb1 N2 Rb1 115.00(8) . . . 4_666 ? Rb2 Rb1 N2 Rb1 21.67(10) 1_554 . . 4_666 ? N9 N10 C2 N7 1.3(2) . . . . ? Rb1 N10 C2 N7 -143.35(13) . . . . ? Rb2 N10 C2 N7 61.2(4) 3_655 . . . ? Rb2 N10 C2 N7 -69.41(15) . . . . ? N9 N10 C2 N6 -173.47(18) . . . . ? Rb1 N10 C2 N6 41.9(2) . . . . ? Rb2 N10 C2 N6 -113.5(4) 3_655 . . . ? Rb2 N10 C2 N6 115.87(18) . . . . ? N9 N10 C2 Rb2 -80.0(2) . . . 1_455 ? Rb1 N10 C2 Rb2 135.43(15) . . . 1_455 ? Rb2 N10 C2 Rb2 -20.0(5) 3_655 . . 1_455 ? Rb2 N10 C2 Rb2 -150.62(18) . . . 1_455 ? N9 N10 C2 Rb2 70.66(11) . . . . ? Rb1 N10 C2 Rb2 -73.94(8) . . . . ? Rb2 N10 C2 Rb2 130.6(4) 3_655 . . . ? N8 Rb2 C2 N10 -125.81(12) 3_656 . . . ? N9 Rb2 C2 N10 7.31(12) 3_655 . . . ? N1 Rb2 C2 N10 107.47(13) . . . . ? N6 Rb2 C2 N10 57.21(13) 1_655 . . . ? N7 Rb2 C2 N10 -4.98(19) 1_655 . . . ? N9 Rb2 C2 N10 -41.06(11) . . . . ? N7 Rb2 C2 N10 -103.70(12) 3_656 . . . ? N3 Rb2 C2 N10 153.39(11) 4_666 . . . ? N10 Rb2 C2 N10 -15.39(14) 3_655 . . . ? N8 Rb2 C2 N10 -80.95(13) . . . . ? C2 Rb2 C2 N10 28.49(19) 1_655 . . . ? N8 Rb2 C2 N7 -6.65(11) 3_656 . . . ? N9 Rb2 C2 N7 126.48(12) 3_655 . . . ? N1 Rb2 C2 N7 -133.36(13) . . . . ? N6 Rb2 C2 N7 176.37(10) 1_655 . . . ? N7 Rb2 C2 N7 114.19(16) 1_655 . . . ? N9 Rb2 C2 N7 78.11(13) . . . . ? N7 Rb2 C2 N7 15.47(13) 3_656 . . . ? N3 Rb2 C2 N7 -87.44(12) 4_666 . . . ? N10 Rb2 C2 N7 103.78(11) 3_655 . . . ? N8 Rb2 C2 N7 38.22(10) . . . . ? N10 Rb2 C2 N7 119.17(18) . . . . ? C2 Rb2 C2 N7 147.66(9) 1_655 . . . ? N8 Rb2 C2 N6 115.56(15) 3_656 . . . ? N9 Rb2 C2 N6 -111.31(15) 3_655 . . . ? N1 Rb2 C2 N6 -11.15(14) . . . . ? N6 Rb2 C2 N6 -61.42(15) 1_655 . . . ? N7 Rb2 C2 N6 -123.60(15) 1_655 . . . ? N9 Rb2 C2 N6 -159.69(19) . . . . ? N7 Rb2 C2 N6 137.67(15) 3_656 . . . ? N3 Rb2 C2 N6 34.76(16) 4_666 . . . ? N10 Rb2 C2 N6 -134.01(15) 3_655 . . . ? N8 Rb2 C2 N6 160.42(19) . . . . ? N10 Rb2 C2 N6 -118.6(2) . . . . ? C2 Rb2 C2 N6 -90.13(17) 1_655 . . . ? N8 Rb2 C2 Rb2 25.69(9) 3_656 . . 1_455 ? N9 Rb2 C2 Rb2 158.82(10) 3_655 . . 1_455 ? N1 Rb2 C2 Rb2 -101.02(10) . . . 1_455 ? N6 Rb2 C2 Rb2 -151.29(8) 1_655 . . 1_455 ? N7 Rb2 C2 Rb2 146.53(9) 1_655 . . 1_455 ? N9 Rb2 C2 Rb2 110.45(13) . . . 1_455 ? N7 Rb2 C2 Rb2 47.81(10) 3_656 . . 1_455 ? N3 Rb2 C2 Rb2 -55.10(11) 4_666 . . 1_455 ? N10 Rb2 C2 Rb2 136.12(9) 3_655 . . 1_455 ? N8 Rb2 C2 Rb2 70.55(10) . . . 1_455 ? N10 Rb2 C2 Rb2 151.51(19) . . . 1_455 ? C2 Rb2 C2 Rb2 180.0 1_655 . . 1_455 ? N10 C2 N6 N5 -124.8(2) . . . . ? N7 C2 N6 N5 61.0(3) . . . . ? Rb2 C2 N6 N5 98.12(15) 1_455 . . . ? Rb2 C2 N6 N5 -37.3(2) . . . . ? N10 C2 N6 Rb2 137.09(18) . . . 1_455 ? N7 C2 N6 Rb2 -37.16(19) . . . 1_455 ? Rb2 C2 N6 Rb2 -135.46(9) . . . 1_455 ? N10 C2 N7 N8 -0.8(2) . . . . ? N6 C2 N7 N8 174.02(18) . . . . ? Rb2 C2 N7 N8 136.93(14) 1_455 . . . ? Rb2 C2 N7 N8 -65.07(12) . . . . ? N10 C2 N7 Rb2 -137.70(15) . . . 1_455 ? N6 C2 N7 Rb2 37.08(19) . . . 1_455 ? Rb2 C2 N7 Rb2 158.00(5) . . . 1_455 ? N10 C2 N7 Rb1 135.13(14) . . . 1_556 ? N6 C2 N7 Rb1 -50.1(2) . . . 1_556 ? Rb2 C2 N7 Rb1 -87.17(8) 1_455 . . 1_556 ? Rb2 C2 N7 Rb1 70.83(7) . . . 1_556 ? N10 C2 N7 Rb2 -46.1(5) . . . 3_656 ? N6 C2 N7 Rb2 128.6(4) . . . 3_656 ? Rb2 C2 N7 Rb2 91.6(4) 1_455 . . 3_656 ? Rb2 C2 N7 Rb2 -110.4(4) . . . 3_656 ? N10 C2 N7 Rb2 64.30(15) . . . . ? N6 C2 N7 Rb2 -120.92(18) . . . . ? Rb2 C2 N7 Rb2 -158.00(5) 1_455 . . . ? N8 Rb2 N7 C2 172.48(13) 3_656 . . . ? N9 Rb2 N7 C2 -54.13(12) 3_655 . . . ? N1 Rb2 N7 C2 39.61(11) . . . . ? N6 Rb2 N7 C2 -5.57(16) 1_655 . . . ? N7 Rb2 N7 C2 -115.80(15) 1_655 . . . ? N9 Rb2 N7 C2 -72.13(12) . . . . ? N7 Rb2 N7 C2 -163.88(14) 3_656 . . . ? N3 Rb2 N7 C2 101.59(12) 4_666 . . . ? N10 Rb2 N7 C2 -78.97(12) 3_655 . . . ? N8 Rb2 N7 C2 -109.26(16) . . . . ? N10 Rb2 N7 C2 -32.63(11) . . . . ? C2 Rb2 N7 C2 -57.28(14) 1_655 . . . ? N8 Rb2 N7 N8 -78.27(11) 3_656 . . . ? N9 Rb2 N7 N8 55.13(11) 3_655 . . . ? N1 Rb2 N7 N8 148.87(11) . . . . ? N6 Rb2 N7 N8 103.69(12) 1_655 . . . ? N7 Rb2 N7 N8 -6.5(2) 1_655 . . . ? N9 Rb2 N7 N8 37.13(10) . . . . ? N7 Rb2 N7 N8 -54.62(9) 3_656 . . . ? N3 Rb2 N7 N8 -149.15(10) 4_666 . . . ? N10 Rb2 N7 N8 30.29(11) 3_655 . . . ? N10 Rb2 N7 N8 76.62(11) . . . . ? C2 Rb2 N7 N8 51.97(16) 1_655 . . . ? N8 Rb2 N7 Rb2 108.28(14) 3_656 . . 1_455 ? N9 Rb2 N7 Rb2 -118.33(14) 3_655 . . 1_455 ? N1 Rb2 N7 Rb2 -24.59(13) . . . 1_455 ? N6 Rb2 N7 Rb2 -69.77(17) 1_655 . . 1_455 ? N7 Rb2 N7 Rb2 180.0 1_655 . . 1_455 ? N9 Rb2 N7 Rb2 -136.33(17) . . . 1_455 ? N7 Rb2 N7 Rb2 131.92(16) 3_656 . . 1_455 ? N3 Rb2 N7 Rb2 37.39(15) 4_666 . . 1_455 ? N10 Rb2 N7 Rb2 -143.17(13) 3_655 . . 1_455 ? N8 Rb2 N7 Rb2 -173.5(2) . . . 1_455 ? N10 Rb2 N7 Rb2 -96.83(15) . . . 1_455 ? C2 Rb2 N7 Rb2 -121.49(14) 1_655 . . 1_455 ? N8 Rb2 N7 Rb1 56.62(4) 3_656 . . 1_556 ? N9 Rb2 N7 Rb1 -169.99(4) 3_655 . . 1_556 ? N1 Rb2 N7 Rb1 -76.25(4) . . . 1_556 ? N6 Rb2 N7 Rb1 -121.43(8) 1_655 . . 1_556 ? N7 Rb2 N7 Rb1 128.34(12) 1_655 . . 1_556 ? N9 Rb2 N7 Rb1 172.01(8) . . . 1_556 ? N7 Rb2 N7 Rb1 80.27(4) 3_656 . . 1_556 ? N3 Rb2 N7 Rb1 -14.27(5) 4_666 . . 1_556 ? N10 Rb2 N7 Rb1 165.17(4) 3_655 . . 1_556 ? N8 Rb2 N7 Rb1 134.88(11) . . . 1_556 ? N10 Rb2 N7 Rb1 -148.49(8) . . . 1_556 ? C2 Rb2 N7 Rb1 -173.14(9) 1_655 . . 1_556 ? N8 Rb2 N7 Rb2 -23.65(5) 3_656 . . 3_656 ? N9 Rb2 N7 Rb2 109.75(5) 3_655 . . 3_656 ? N1 Rb2 N7 Rb2 -156.51(6) . . . 3_656 ? N6 Rb2 N7 Rb2 158.31(7) 1_655 . . 3_656 ? N7 Rb2 N7 Rb2 48.08(16) 1_655 . . 3_656 ? N9 Rb2 N7 Rb2 91.75(8) . . . 3_656 ? N7 Rb2 N7 Rb2 0.0 3_656 . . 3_656 ? N3 Rb2 N7 Rb2 -94.53(5) 4_666 . . 3_656 ? N10 Rb2 N7 Rb2 84.91(5) 3_655 . . 3_656 ? N8 Rb2 N7 Rb2 54.62(9) . . . 3_656 ? N10 Rb2 N7 Rb2 131.24(8) . . . 3_656 ? C2 Rb2 N7 Rb2 106.59(11) 1_655 . . 3_656 ? C2 N6 N5 C1 86.8(2) . . . . ? Rb2 N6 N5 C1 179.47(15) 1_455 . . . ? C2 N6 N5 Rb1 -33.66(19) . . . 1_556 ? Rb2 N6 N5 Rb1 58.97(10) 1_455 . . 1_556 ? C2 N6 N5 Rb2 -92.63(16) . . . 1_455 ? C2 N10 N9 N8 -1.2(2) . . . . ? Rb1 N10 N9 N8 137.10(13) . . . . ? Rb2 N10 N9 N8 -162.13(16) 3_655 . . . ? Rb2 N10 N9 N8 80.55(13) . . . . ? C2 N10 N9 Rb1 -134.8(5) . . . 3_655 ? Rb1 N10 N9 Rb1 3.6(6) . . . 3_655 ? Rb2 N10 N9 Rb1 64.3(5) 3_655 . . 3_655 ? Rb2 N10 N9 Rb1 -53.0(5) . . . 3_655 ? C2 N10 N9 Rb2 160.88(13) . . . 3_655 ? Rb1 N10 N9 Rb2 -60.77(12) . . . 3_655 ? Rb2 N10 N9 Rb2 -117.32(5) . . . 3_655 ? C2 N10 N9 Rb2 -81.80(13) . . . . ? Rb1 N10 N9 Rb2 56.55(12) . . . . ? Rb2 N10 N9 Rb2 117.32(5) 3_655 . . . ? N8 Rb2 N9 N8 17.22(13) 3_656 . . . ? N9 Rb2 N9 N8 163.97(15) 3_655 . . . ? N1 Rb2 N9 N8 -98.72(11) . . . . ? N6 Rb2 N9 N8 178.89(10) 1_655 . . . ? N7 Rb2 N9 N8 123.94(11) 1_655 . . . ? N7 Rb2 N9 N8 42.26(11) 3_656 . . . ? N3 Rb2 N9 N8 -47.20(15) 4_666 . . . ? N10 Rb2 N9 N8 136.31(12) 3_655 . . . ? N10 Rb2 N9 N8 -110.72(16) . . . . ? C2 Rb2 N9 N8 150.79(10) 1_655 . . . ? N8 Rb2 N9 N10 127.94(11) 3_656 . . . ? N9 Rb2 N9 N10 -85.31(11) 3_655 . . . ? N1 Rb2 N9 N10 12.00(10) . . . . ? N6 Rb2 N9 N10 -70.39(11) 1_655 . . . ? N7 Rb2 N9 N10 -125.34(10) 1_655 . . . ? N7 Rb2 N9 N10 152.98(11) 3_656 . . . ? N3 Rb2 N9 N10 63.52(14) 4_666 . . . ? N10 Rb2 N9 N10 -112.97(10) 3_655 . . . ? N8 Rb2 N9 N10 110.72(16) . . . . ? C2 Rb2 N9 N10 -98.49(11) 1_655 . . . ? N8 Rb2 N9 Rb1 -63.17(5) 3_656 . . 3_655 ? N9 Rb2 N9 Rb1 83.58(6) 3_655 . . 3_655 ? N1 Rb2 N9 Rb1 -179.11(5) . . . 3_655 ? N6 Rb2 N9 Rb1 98.50(6) 1_655 . . 3_655 ? N7 Rb2 N9 Rb1 43.55(6) 1_655 . . 3_655 ? N7 Rb2 N9 Rb1 -38.13(4) 3_656 . . 3_655 ? N3 Rb2 N9 Rb1 -127.60(7) 4_666 . . 3_655 ? N10 Rb2 N9 Rb1 55.92(4) 3_655 . . 3_655 ? N8 Rb2 N9 Rb1 -80.39(11) . . . 3_655 ? N10 Rb2 N9 Rb1 168.89(12) . . . 3_655 ? C2 Rb2 N9 Rb1 70.40(6) 1_655 . . 3_655 ? N8 Rb2 N9 Rb2 -146.75(7) 3_656 . . 3_655 ? N9 Rb2 N9 Rb2 0.0 3_655 . . 3_655 ? N1 Rb2 N9 Rb2 97.31(6) . . . 3_655 ? N6 Rb2 N9 Rb2 14.92(9) 1_655 . . 3_655 ? N7 Rb2 N9 Rb2 -40.03(8) 1_655 . . 3_655 ? N7 Rb2 N9 Rb2 -121.71(6) 3_656 . . 3_655 ? N3 Rb2 N9 Rb2 148.82(7) 4_666 . . 3_655 ? N10 Rb2 N9 Rb2 -27.66(5) 3_655 . . 3_655 ? N8 Rb2 N9 Rb2 -163.97(15) . . . 3_655 ? N10 Rb2 N9 Rb2 85.31(11) . . . 3_655 ? C2 Rb2 N9 Rb2 -13.18(8) 1_655 . . 3_655 ? N3 N2 N1 C1 0.5(2) . . . . ? Rb1 N2 N1 C1 90.3(4) 4_666 . . . ? Rb1 N2 N1 C1 -123.53(15) . . . . ? N3 N2 N1 Rb2 -151.47(12) . . . . ? Rb1 N2 N1 Rb2 -61.7(4) 4_666 . . . ? Rb1 N2 N1 Rb2 84.45(9) . . . . ? N3 N2 N1 Rb1 124.07(14) . . . . ? Rb1 N2 N1 Rb1 -146.1(4) 4_666 . . . ? N8 Rb2 N1 C1 -15.17(19) 3_656 . . . ? N9 Rb2 N1 C1 127.20(17) 3_655 . . . ? N6 Rb2 N1 C1 -171.57(18) 1_655 . . . ? N7 Rb2 N1 C1 -162.66(16) 1_655 . . . ? N9 Rb2 N1 C1 64.48(17) . . . . ? N7 Rb2 N1 C1 -5.4(2) 3_656 . . . ? N3 Rb2 N1 C1 -89.67(17) 4_666 . . . ? N10 Rb2 N1 C1 121.66(17) 3_655 . . . ? N8 Rb2 N1 C1 41.64(17) . . . . ? N10 Rb2 N1 C1 69.74(17) . . . . ? C2 Rb2 N1 C1 -175.09(17) 1_655 . . . ? N8 Rb2 N1 N2 127.16(13) 3_656 . . . ? N9 Rb2 N1 N2 -90.47(13) 3_655 . . . ? N6 Rb2 N1 N2 -29.24(13) 1_655 . . . ? N7 Rb2 N1 N2 -20.33(15) 1_655 . . . ? N9 Rb2 N1 N2 -153.19(13) . . . . ? N7 Rb2 N1 N2 136.91(12) 3_656 . . . ? N3 Rb2 N1 N2 52.66(13) 4_666 . . . ? N10 Rb2 N1 N2 -96.02(13) 3_655 . . . ? N8 Rb2 N1 N2 -176.04(13) . . . . ? N10 Rb2 N1 N2 -147.93(14) . . . . ? C2 Rb2 N1 N2 -32.77(14) 1_655 . . . ? N8 Rb2 N1 Rb1 -141.42(4) 3_656 . . . ? N9 Rb2 N1 Rb1 0.95(5) 3_655 . . . ? N6 Rb2 N1 Rb1 62.18(4) 1_655 . . . ? N7 Rb2 N1 Rb1 71.09(6) 1_655 . . . ? N9 Rb2 N1 Rb1 -61.77(4) . . . . ? N7 Rb2 N1 Rb1 -131.67(5) 3_656 . . . ? N3 Rb2 N1 Rb1 144.08(5) 4_666 . . . ? N10 Rb2 N1 Rb1 -4.60(6) 3_655 . . . ? N8 Rb2 N1 Rb1 -84.62(4) . . . . ? N10 Rb2 N1 Rb1 -56.51(4) . . . . ? C2 Rb2 N1 Rb1 58.65(5) 1_655 . . . ? N9 Rb1 N1 C1 -136.35(15) 3_655 . . . ? N3 Rb1 N1 C1 10.14(15) 4_565 . . . ? N4 Rb1 N1 C1 129.48(15) 4_665 . . . ? N8 Rb1 N1 C1 -146.62(15) 3_655 . . . ? N7 Rb1 N1 C1 -52.2(2) 1_554 . . . ? N2 Rb1 N1 C1 35.35(15) 4_565 . . . ? N10 Rb1 N1 C1 -75.11(15) . . . . ? N5 Rb1 N1 C1 45.21(17) 1_554 . . . ? N2 Rb1 N1 C1 109.0(2) . . . . ? Rb2 Rb1 N1 C1 -135.40(17) . . . . ? Rb2 Rb1 N1 C1 162.10(12) 1_554 . . . ? N9 Rb1 N1 N2 114.63(12) 3_655 . . . ? N3 Rb1 N1 N2 -98.88(12) 4_565 . . . ? N4 Rb1 N1 N2 20.45(12) 4_665 . . . ? N8 Rb1 N1 N2 104.36(12) 3_655 . . . ? N7 Rb1 N1 N2 -161.27(12) 1_554 . . . ? N2 Rb1 N1 N2 -73.68(9) 4_565 . . . ? N10 Rb1 N1 N2 175.87(13) . . . . ? N5 Rb1 N1 N2 -63.82(13) 1_554 . . . ? Rb2 Rb1 N1 N2 115.58(12) . . . . ? Rb2 Rb1 N1 N2 53.07(14) 1_554 . . . ? N9 Rb1 N1 Rb2 -0.95(5) 3_655 . . . ? N3 Rb1 N1 Rb2 145.54(5) 4_565 . . . ? N4 Rb1 N1 Rb2 -95.12(4) 4_665 . . . ? N8 Rb1 N1 Rb2 -11.22(6) 3_655 . . . ? N7 Rb1 N1 Rb2 83.16(12) 1_554 . . . ? N2 Rb1 N1 Rb2 170.75(5) 4_565 . . . ? N10 Rb1 N1 Rb2 60.29(4) . . . . ? N5 Rb1 N1 Rb2 -179.40(4) 1_554 . . . ? N2 Rb1 N1 Rb2 -115.58(12) . . . . ? Rb2 Rb1 N1 Rb2 -62.51(6) 1_554 . . . ? N10 N9 N8 N7 0.8(2) . . . . ? Rb1 N9 N8 N7 170.63(14) 3_655 . . . ? Rb2 N9 N8 N7 -133.1(3) 3_655 . . . ? Rb2 N9 N8 N7 82.13(13) . . . . ? N10 N9 N8 Rb2 146.5(3) . . . 3_656 ? Rb1 N9 N8 Rb2 -43.8(3) 3_655 . . 3_656 ? Rb2 N9 N8 Rb2 12.5(6) 3_655 . . 3_656 ? Rb2 N9 N8 Rb2 -132.3(3) . . . 3_656 ? N10 N9 N8 Rb1 -169.78(14) . . . 3_655 ? Rb2 N9 N8 Rb1 56.2(3) 3_655 . . 3_655 ? Rb2 N9 N8 Rb1 -88.50(3) . . . 3_655 ? N10 N9 N8 Rb2 -81.28(13) . . . . ? Rb1 N9 N8 Rb2 88.50(3) 3_655 . . . ? Rb2 N9 N8 Rb2 144.7(3) 3_655 . . . ? C2 N7 N8 N9 -0.1(2) . . . . ? Rb2 N7 N8 N9 104.07(18) 1_455 . . . ? Rb1 N7 N8 N9 -128.69(13) 1_556 . . . ? Rb2 N7 N8 N9 167.10(16) 3_656 . . . ? Rb2 N7 N8 N9 -72.07(13) . . . . ? C2 N7 N8 Rb2 -167.17(12) . . . 3_656 ? Rb2 N7 N8 Rb2 -63.03(15) 1_455 . . 3_656 ? Rb1 N7 N8 Rb2 64.21(11) 1_556 . . 3_656 ? Rb2 N7 N8 Rb2 120.83(5) . . . 3_656 ? C2 N7 N8 Rb1 115.9(7) . . . 3_655 ? Rb2 N7 N8 Rb1 -140.0(6) 1_455 . . 3_655 ? Rb1 N7 N8 Rb1 -12.7(8) 1_556 . . 3_655 ? Rb2 N7 N8 Rb1 -76.9(7) 3_656 . . 3_655 ? Rb2 N7 N8 Rb1 43.9(7) . . . 3_655 ? C2 N7 N8 Rb2 72.01(13) . . . . ? Rb2 N7 N8 Rb2 176.14(12) 1_455 . . . ? Rb1 N7 N8 Rb2 -56.61(11) 1_556 . . . ? Rb2 N7 N8 Rb2 -120.83(5) 3_656 . . . ? N8 Rb2 N8 N9 -160.09(15) 3_656 . . . ? N9 Rb2 N8 N9 -14.29(13) 3_655 . . . ? N1 Rb2 N8 N9 81.55(11) . . . . ? N6 Rb2 N8 N9 -1.68(15) 1_655 . . . ? N7 Rb2 N8 N9 -72.52(12) 1_655 . . . ? N7 Rb2 N8 N9 -131.55(12) 3_656 . . . ? N3 Rb2 N8 N9 149.67(10) 4_666 . . . ? N10 Rb2 N8 N9 -38.50(11) 3_655 . . . ? N10 Rb2 N8 N9 37.49(10) . . . . ? C2 Rb2 N8 N9 -39.87(14) 1_655 . . . ? N8 Rb2 N8 N7 88.72(12) 3_656 . . . ? N9 Rb2 N8 N7 -125.49(11) 3_655 . . . ? N1 Rb2 N8 N7 -29.65(10) . . . . ? N6 Rb2 N8 N7 -112.88(12) 1_655 . . . ? N7 Rb2 N8 N7 176.29(12) 1_655 . . . ? N9 Rb2 N8 N7 -111.20(15) . . . . ? N7 Rb2 N8 N7 117.25(10) 3_656 . . . ? N3 Rb2 N8 N7 38.48(12) 4_666 . . . ? N10 Rb2 N8 N7 -149.70(11) 3_655 . . . ? N10 Rb2 N8 N7 -73.70(11) . . . . ? C2 Rb2 N8 N7 -151.06(10) 1_655 . . . ? N8 Rb2 N8 Rb2 0.0 3_656 . . 3_656 ? N9 Rb2 N8 Rb2 145.80(7) 3_655 . . 3_656 ? N1 Rb2 N8 Rb2 -118.37(7) . . . 3_656 ? N6 Rb2 N8 Rb2 158.41(7) 1_655 . . 3_656 ? N7 Rb2 N8 Rb2 87.57(8) 1_655 . . 3_656 ? N9 Rb2 N8 Rb2 160.09(15) . . . 3_656 ? N7 Rb2 N8 Rb2 28.53(5) 3_656 . . 3_656 ? N3 Rb2 N8 Rb2 -50.24(9) 4_666 . . 3_656 ? N10 Rb2 N8 Rb2 121.59(7) 3_655 . . 3_656 ? N10 Rb2 N8 Rb2 -162.42(11) . . . 3_656 ? C2 Rb2 N8 Rb2 120.22(7) 1_655 . . 3_656 ? N8 Rb2 N8 Rb1 -84.28(6) 3_656 . . 3_655 ? N9 Rb2 N8 Rb1 61.51(4) 3_655 . . 3_655 ? N1 Rb2 N8 Rb1 157.35(4) . . . 3_655 ? N6 Rb2 N8 Rb1 74.12(9) 1_655 . . 3_655 ? N7 Rb2 N8 Rb1 3.29(7) 1_655 . . 3_655 ? N9 Rb2 N8 Rb1 75.80(11) . . . 3_655 ? N7 Rb2 N8 Rb1 -55.75(4) 3_656 . . 3_655 ? N3 Rb2 N8 Rb1 -134.52(5) 4_666 . . 3_655 ? N10 Rb2 N8 Rb1 37.30(4) 3_655 . . 3_655 ? N10 Rb2 N8 Rb1 113.30(7) . . . 3_655 ? C2 Rb2 N8 Rb1 35.94(8) 1_655 . . 3_655 ? N1 N2 N3 N4 -0.7(2) . . . . ? Rb1 N2 N3 N4 -160.05(15) 4_666 . . . ? Rb1 N2 N3 N4 69.7(2) . . . . ? N1 N2 N3 Rb1 159.33(14) . . . 4_666 ? Rb1 N2 N3 Rb1 -130.22(12) . . . 4_666 ? N1 N2 N3 Rb2 -121.62(16) . . . 4_565 ? Rb1 N2 N3 Rb2 79.04(14) 4_666 . . 4_565 ? Rb1 N2 N3 Rb2 -51.2(2) . . . 4_565 ? C1 N4 N3 N2 0.6(2) . . . . ? Rb1 N4 N3 N2 -173.82(13) 4_566 . . . ? Rb2 N4 N3 N2 -141.98(17) 4_565 . . . ? C1 N4 N3 Rb1 -122.0(3) . . . 4_666 ? Rb1 N4 N3 Rb1 63.6(4) 4_566 . . 4_666 ? Rb2 N4 N3 Rb1 95.4(3) 4_565 . . 4_666 ? C1 N4 N3 Rb2 142.55(12) . . . 4_565 ? Rb1 N4 N3 Rb2 -31.84(16) 4_566 . . 4_565 ? N2 N1 C1 N4 -0.2(2) . . . . ? Rb2 N1 C1 N4 145.32(15) . . . . ? Rb1 N1 C1 N4 -103.97(17) . . . . ? N2 N1 C1 N5 -176.35(18) . . . . ? Rb2 N1 C1 N5 -30.9(3) . . . . ? Rb1 N1 C1 N5 79.9(2) . . . . ? N3 N4 C1 N1 -0.2(2) . . . . ? Rb1 N4 C1 N1 174.76(12) 4_566 . . . ? Rb2 N4 C1 N1 61.4(3) 4_565 . . . ? N3 N4 C1 N5 175.95(19) . . . . ? Rb1 N4 C1 N5 -9.1(3) 4_566 . . . ? Rb2 N4 C1 N5 -122.5(2) 4_565 . . . ? N6 N5 C1 N1 -53.8(3) . . . . ? Rb1 N5 C1 N1 71.2(2) 1_556 . . . ? Rb2 N5 C1 N1 -49.3(15) 1_455 . . . ? N6 N5 C1 N4 130.4(2) . . . . ? Rb1 N5 C1 N4 -104.59(18) 1_556 . . . ? Rb2 N5 C1 N4 134.9(13) 1_455 . . . ? 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 N6 H6 N3 0.77(3) 2.48(3) 3.244(3) 168(2) 4_565 N6 H6 N4 0.77(3) 2.48(2) 3.177(3) 150(2) 4_565 N5 H5 N2 0.86(3) 2.57(3) 3.105(3) 121(2) 4_566 _geom_special_details ? #:-------------------------------------------------------------------------- #:--------------------------ARCHIVING AND CHECKING-------------------------- #:-------------------------------------------------------------------------- _audit_block_code C2H2N10Rb2_dx037_Miro _audit_creation_method 'form98_non/compatible with shelxl97-2' _chemical_name_systematic ; rubidium hydrazinebistetrazolate ; _chemical_formula_moiety 'C2 H2 N10 Rb2' _chemical_formula_sum 'C2 H2 N10 Rb2' _chemical_formula_weight 337.08 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.686 _exptl_crystal_F_000 632 _kl_archive_comment ? _kl_archive_SHELXL_comment 'release 97-2' _kl_archive_SHELXL_res ; #TITL rbhbt in P2(1)/n CELL 0.71073 6.5093 20.3928 6.7479 90.000 111.490 90.000 ZERR 4.00 0.0002 0.0006 0.0002 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N RB UNIT 8 8 40 8 MERG 2 FMAP 2 PLAN 25 ACTA BOND $H CONF EQIV_$1 x-1/2, -y+1/2, z-1/2 EQIV_$2 x-1/2, -y+1/2, z+1/2 HTAB N6 N3_$1 HTAB N6 N4_$1 HTAB N5 N2_$2 L.S. 4 TEMP -173.00 WGHT 0.022000 FVAR 4.63197 RB2 4 0.739912 0.073993 0.325708 11.00000 0.01023 0.01009 = 0.00953 0.00063 0.00497 -0.00016 RB1 4 0.400815 0.132298 -0.285094 11.00000 0.01046 0.00821 = 0.01066 -0.00072 0.00482 0.00056 N10 3 0.221588 0.040493 -0.002811 11.00000 0.00935 0.00851 = 0.01036 -0.00082 0.00465 0.00035 N4 3 0.279065 0.285721 0.179064 11.00000 0.01464 0.00804 = 0.01309 -0.00163 0.00691 -0.00178 N2 3 0.565268 0.248344 0.117651 11.00000 0.01303 0.01187 = 0.01485 -0.00113 0.00599 -0.00170 C2 1 0.155747 0.071756 0.137380 11.00000 0.00720 0.00752 = 0.00933 -0.00130 0.00309 -0.00353 N6 3 0.032872 0.129625 0.091765 11.00000 0.01258 0.00748 = 0.01391 0.00115 0.00432 0.00030 N7 3 0.202965 0.039409 0.321072 11.00000 0.01170 0.00719 = 0.00975 0.00034 0.00428 -0.00027 N5 3 0.132749 0.182008 0.236901 11.00000 0.02131 0.00456 = 0.01957 -0.00220 0.01572 -0.00079 N9 3 0.312102 -0.015813 0.099280 11.00000 0.00776 0.01002 = 0.01121 0.00010 0.00291 -0.00023 N1 3 0.456844 0.195026 0.148536 11.00000 0.01374 0.00929 = 0.01151 -0.00130 0.00692 -0.00113 N8 3 0.302930 -0.016289 0.290497 11.00000 0.00930 0.00912 = 0.00969 -0.00053 0.00244 0.00013 N3 3 0.461421 0.302130 0.137068 11.00000 0.01377 0.01079 = 0.01372 -0.00200 0.00594 -0.00346 C1 1 0.284612 0.220176 0.184772 11.00000 0.01400 0.00713 = 0.00642 -0.00144 0.00478 -0.00205 H6 2 0.001733 0.141800 -0.023963 11.00000 0.01384 H5 2 0.030799 0.206554 0.250496 11.00000 0.02665 HKLF 4 REM rbhbt in P2(1)/n REM R1 = 0.0211 for 2234 Fo > 4sig(Fo) and 0.0360 for all 2863 data REM 135 parameters refined using 0 restraints END WGHT 0.0220 0.0000 REM Highest difference peak 0.634, deepest hole -0.823, 1-sigma level 0.145 Q1 1 0.5579 0.1357 -0.1273 11.00000 0.05 0.63 Q2 1 0.4724 0.1299 -0.3752 11.00000 0.05 0.62 Q3 1 0.6562 0.0459 0.2964 11.00000 0.05 0.62 Q4 1 0.4100 0.1208 -0.1411 11.00000 0.05 0.60 Q5 1 0.7093 0.0741 0.4057 11.00000 0.05 0.57 Q6 1 0.7473 0.1003 0.4718 11.00000 0.05 0.55 Q7 1 0.4908 0.0872 -0.3185 11.00000 0.05 0.55 Q8 1 0.6762 0.2566 0.1254 11.00000 0.05 0.52 Q9 1 0.5934 0.1299 -0.2718 11.00000 0.05 0.50 Q10 1 0.2769 0.2523 0.1687 11.00000 0.05 0.50 Q11 1 0.8231 0.0455 0.3553 11.00000 0.05 0.50 Q12 1 0.2998 -0.0198 0.1799 11.00000 0.05 0.49 Q13 1 0.5754 0.1531 0.0145 11.00000 0.05 0.48 Q14 1 0.3470 0.2038 0.1326 11.00000 0.05 0.48 Q15 1 0.5380 0.0898 -0.1871 11.00000 0.05 0.47 Q16 1 0.3247 0.0335 -0.0805 11.00000 0.05 0.47 Q17 1 0.3583 0.2348 0.2395 11.00000 0.05 0.47 Q18 1 0.2302 0.1344 -0.4178 11.00000 0.05 0.47 Q19 1 0.9448 0.0801 0.4125 11.00000 0.05 0.47 Q20 1 0.1815 0.3110 0.1228 11.00000 0.05 0.46 Q21 1 0.7561 0.0393 0.4693 11.00000 0.05 0.46 Q22 1 0.5958 0.0752 0.1844 11.00000 0.05 0.46 Q23 1 0.5085 0.1636 -0.2621 11.00000 0.05 0.46 Q24 1 0.1764 0.1421 0.2665 11.00000 0.05 0.46 Q25 1 0.5419 0.1036 -0.0017 11.00000 0.05 0.45 ; _kl_archive_SCHAKAL_comment ? _kl_archive_SCHAKAL_dat ? _kl_archive_ORTEP_comment ? _kl_archive_ORTEP_ins ? _kl_archive_ORTEP_pdf ? _kl_archive_rtf_text ? data_bx068-2matclo4 _database_code_depnum_ccdc_archive 'CCDC 706299' _audit_creation_date 2008-08-22T20:12:19-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ----------------------------------- _chemical_formula_moiety 'C2 H2 Cs2 N10' _chemical_formula_sum 'C2 H2 Cs2 N10' _chemical_formula_weight 431.96 #------------------ UNIT CELL INFORMATION ---------------------------------- _symmetry_cell_setting Orthorombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a ? _cell_length_b 8.5638(2) _cell_length_c 17.8315(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 926.34(3) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_theta_min 4.0536 _cell_measurement_theta_max 32.4865 #------------------ CRYSTAL INFORMATION ------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 3.097 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 7.850 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.52043 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #------------------ DATA COLLECTION INFORMATION ---------------------------- _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'Oxford Xcalibur3 CCD area detector' _diffrn_measurement_device 'CCD camera on \k-goniostat' _diffrn_measurement_method 'omega scan' _diffrn_reflns_number 13346 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 4.06 _diffrn_reflns_theta_max 32.56 _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 32.56 _diffrn_measured_fraction_theta_full 0.961 _reflns_number_total 3193 _reflns_number_gt 3087 _reflns_threshold_expression >2sigma(I) #------------------ COMPUTER PROGRAMS USED --------------------------------- _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia,1997)' _computing_publication_material 'WinGX publication routines (Farrugia,1999)' #------------------ REFINEMENT INFORMATION --------------------------------- _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4333P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.203(8) _refine_ls_number_reflns 3193 _refine_ls_number_parameters 135 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0175 _refine_ls_R_factor_gt 0.0165 _refine_ls_wR_factor_ref 0.0377 _refine_ls_wR_factor_gt 0.0376 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_restrained_S_all 1.182 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.002 _refine_diff_density_max 0.600 _refine_diff_density_min -1.425 _refine_diff_density_rms 0.243 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS ------- 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 _atom_site_disorder_assembly _atom_site_disorder_group Cs2 Cs 0.39503(3) -0.276385(16) -0.164839(8) 0.00813(3) Uani 1 1 d . . . Cs1 Cs 0.40087(3) 0.074726(17) 0.036989(8) 0.00988(4) Uani 1 1 d . . . N7 N -0.1235(4) -0.2150(2) -0.09268(12) 0.0099(4) Uani 1 1 d . . . N4 N 0.2645(4) 0.3467(3) -0.18217(13) 0.0091(4) Uani 1 1 d . . . C1 C 0.2261(4) 0.1918(3) -0.17836(13) 0.0073(4) Uani 1 1 d . . . N1 N 0.4023(4) 0.1097(2) -0.15775(12) 0.0095(3) Uani 1 1 d . . . N3 N 0.4804(4) 0.3601(3) -0.16288(13) 0.0100(4) Uani 1 1 d . . . N2 N 0.5612(3) 0.2216(3) -0.14861(12) 0.0096(4) Uani 1 1 d . . . C2 C -0.0638(4) -0.0688(3) -0.11102(13) 0.0073(4) Uani 1 1 d . . . N8 N -0.1539(3) -0.2079(3) -0.01695(12) 0.0106(4) Uani 1 1 d . . . N6 N -0.0045(4) -0.0287(3) -0.18376(12) 0.0083(4) Uani 1 1 d . . . N5 N 0.0209(3) 0.1327(3) -0.19813(12) 0.0083(4) Uani 1 1 d . . . N10 N -0.0537(3) 0.0280(3) -0.05240(12) 0.0093(4) Uani 1 1 d . . . N9 N -0.1125(4) -0.0656(2) 0.00691(11) 0.0104(3) Uani 1 1 d . . . H6 H -0.087(7) -0.063(4) -0.216(2) 0.024(9) Uiso 1 1 d . . . H5 H -0.083(6) 0.182(4) -0.1779(18) 0.013(8) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cs2 0.00930(6) 0.00730(6) 0.00780(6) 0.00063(5) -0.00025(6) 0.00055(6) Cs1 0.00877(6) 0.00885(6) 0.01201(7) -0.00171(5) -0.00134(6) 0.00079(6) N7 0.0112(9) 0.0095(8) 0.0089(8) 0.0008(7) -0.0004(8) -0.0027(9) N4 0.0089(9) 0.0079(10) 0.0105(10) -0.0002(7) -0.0006(7) -0.0002(7) C1 0.0091(10) 0.0070(10) 0.0058(10) 0.0008(8) 0.0009(8) -0.0009(8) N1 0.0070(8) 0.0091(8) 0.0123(9) 0.0008(7) -0.0019(9) -0.0015(8) N3 0.0100(9) 0.0103(9) 0.0097(9) -0.0009(8) -0.0005(8) 0.0001(8) N2 0.0085(9) 0.0093(9) 0.0110(10) 0.0004(8) -0.0017(7) -0.0014(7) C2 0.0054(10) 0.0091(9) 0.0073(9) -0.0008(8) -0.0018(7) 0.0002(8) N8 0.0099(10) 0.0105(9) 0.0113(9) 0.0015(7) 0.0009(7) -0.0013(7) N6 0.0098(9) 0.0065(8) 0.0087(9) -0.0017(7) -0.0003(8) -0.0017(7) N5 0.0075(8) 0.0070(9) 0.0102(10) 0.0012(7) -0.0005(7) -0.0001(7) N10 0.0117(10) 0.0085(8) 0.0076(9) -0.0011(7) -0.0011(7) 0.0012(7) N9 0.0095(8) 0.0111(8) 0.0105(8) 0.0009(7) 0.0009(8) 0.0013(9) #------------------ MOLECULAR GEOMETRY ------------------------------------- _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cs2 N9 3.125(2) 3_545 ? Cs2 N3 3.156(2) 1_545 ? Cs2 N7 3.234(2) 1_655 ? Cs2 N6 3.239(2) . ? Cs2 N8 3.258(2) 3_545 ? Cs2 N1 3.3094(19) . ? Cs2 N2 3.337(2) 4_644 ? Cs2 N4 3.338(2) 1_545 ? Cs2 N3 3.373(2) 4_644 ? Cs2 N7 3.439(2) . ? Cs2 C2 3.439(2) . ? Cs2 N1 3.531(2) 4_644 ? Cs1 N8 3.179(2) 3_545 ? Cs1 N10 3.210(2) . ? Cs1 N9 3.232(2) 1_655 ? Cs1 N7 3.240(2) 3_545 ? Cs1 N2 3.354(2) 3_455 ? Cs1 N9 3.381(2) . ? Cs1 N10 3.425(2) 3 ? Cs1 N3 3.443(2) 3_455 ? Cs1 N4 3.467(2) 3 ? Cs1 N1 3.485(2) . ? Cs1 N2 3.671(2) . ? Cs1 N10 3.694(2) 1_655 ? N7 C2 1.343(3) . ? N7 N8 1.364(3) . ? N7 Cs2 3.234(2) 1_455 ? N7 Cs1 3.240(2) 3_445 ? N4 C1 1.348(3) . ? N4 N3 1.359(3) . ? N4 Cs2 3.338(2) 1_565 ? N4 Cs1 3.467(2) 3_455 ? N4 Cs2 3.580(2) 4_654 ? C1 N1 1.331(3) . ? C1 N5 1.389(3) . ? C1 Cs2 3.630(2) 4_654 ? C1 Cs1 3.774(2) 3_455 ? N1 N2 1.368(3) . ? N1 Cs2 3.531(2) 4_654 ? N3 N2 1.309(3) . ? N3 Cs2 3.156(2) 1_565 ? N3 Cs2 3.373(2) 4_654 ? N3 Cs1 3.443(2) 3 ? N2 Cs2 3.337(2) 4_654 ? N2 Cs1 3.354(2) 3 ? C2 N10 1.336(3) . ? C2 N6 1.389(3) . ? C2 Cs2 3.854(2) 1_455 ? N8 N9 1.315(3) . ? N8 Cs1 3.179(2) 3_445 ? N8 Cs2 3.258(2) 3_445 ? N8 Cs1 3.752(2) 1_455 ? N8 Cs2 3.845(2) 1_455 ? N6 N5 1.414(3) . ? N6 H6 0.82(4) . ? N5 Cs2 3.598(2) 4_554 ? N5 H5 0.84(4) . ? N10 N9 1.374(3) . ? N10 Cs1 3.425(2) 3_455 ? N10 Cs1 3.694(2) 1_455 ? N9 Cs2 3.125(2) 3_445 ? N9 Cs1 3.232(2) 1_455 ? 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 _geom_angle_publ_flag N9 Cs2 N3 64.23(6) 3_545 1_545 ? N9 Cs2 N7 74.04(6) 3_545 1_655 ? N3 Cs2 N7 90.45(5) 1_545 1_655 ? N9 Cs2 N6 111.51(6) 3_545 . ? N3 Cs2 N6 140.36(6) 1_545 . ? N7 Cs2 N6 127.63(5) 1_655 . ? N9 Cs2 N8 23.65(5) 3_545 3_545 ? N3 Cs2 N8 87.88(6) 1_545 3_545 ? N7 Cs2 N8 72.13(5) 1_655 3_545 ? N6 Cs2 N8 93.59(5) . 3_545 ? N9 Cs2 N1 113.48(5) 3_545 . ? N3 Cs2 N1 169.41(6) 1_545 . ? N7 Cs2 N1 79.06(6) 1_655 . ? N6 Cs2 N1 50.16(6) . . ? N8 Cs2 N1 90.26(5) 3_545 . ? N9 Cs2 N2 153.80(5) 3_545 4_644 ? N3 Cs2 N2 89.59(6) 1_545 4_644 ? N7 Cs2 N2 109.00(5) 1_655 4_644 ? N6 Cs2 N2 87.66(5) . 4_644 ? N8 Cs2 N2 177.24(6) 3_545 4_644 ? N1 Cs2 N2 92.42(5) . 4_644 ? N9 Cs2 N4 70.20(5) 3_545 1_545 ? N3 Cs2 N4 23.95(5) 1_545 1_545 ? N7 Cs2 N4 114.10(5) 1_655 1_545 ? N6 Cs2 N4 116.51(6) . 1_545 ? N8 Cs2 N4 91.74(5) 3_545 1_545 ? N1 Cs2 N4 166.64(6) . 1_545 ? N2 Cs2 N4 85.50(5) 4_644 1_545 ? N9 Cs2 N3 166.97(6) 3_545 4_644 ? N3 Cs2 N3 108.37(4) 1_545 4_644 ? N7 Cs2 N3 95.95(5) 1_655 4_644 ? N6 Cs2 N3 81.13(5) . 4_644 ? N8 Cs2 N3 160.23(6) 3_545 4_644 ? N1 Cs2 N3 71.67(5) . 4_644 ? N2 Cs2 N3 22.48(5) 4_644 4_644 ? N4 Cs2 N3 107.70(6) 1_545 4_644 ? N9 Cs2 N7 73.48(5) 3_545 . ? N3 Cs2 N7 107.27(6) 1_545 . ? N7 Cs2 N7 130.70(7) 1_655 . ? N6 Cs2 N7 41.78(5) . . ? N8 Cs2 N7 63.31(5) 3_545 . ? N1 Cs2 N7 81.09(5) . . ? N2 Cs2 N7 116.52(5) 4_644 . ? N4 Cs2 N7 88.03(5) 1_545 . ? N3 Cs2 N7 119.52(5) 4_644 . ? N9 Cs2 C2 87.74(6) 3_545 . ? N3 Cs2 C2 129.75(6) 1_545 . ? N7 Cs2 C2 122.39(5) 1_655 . ? N6 Cs2 C2 23.77(5) . . ? N8 Cs2 C2 70.74(5) 3_545 . ? N1 Cs2 C2 58.92(6) . . ? N2 Cs2 C2 110.20(5) 4_644 . ? N4 Cs2 C2 109.49(6) 1_545 . ? N3 Cs2 C2 104.86(5) 4_644 . ? N7 Cs2 C2 22.52(5) . . ? N9 Cs2 N1 133.86(5) 3_545 4_644 ? N3 Cs2 N1 71.36(5) 1_545 4_644 ? N7 Cs2 N1 94.99(5) 1_655 4_644 ? N6 Cs2 N1 110.37(5) . 4_644 ? N8 Cs2 N1 155.73(5) 3_545 4_644 ? N1 Cs2 N1 107.79(4) . 4_644 ? N2 Cs2 N1 22.76(5) 4_644 4_644 ? N4 Cs2 N1 74.49(5) 1_545 4_644 ? N3 Cs2 N1 37.03(5) 4_644 4_644 ? N7 Cs2 N1 134.10(5) . 4_644 ? C2 Cs2 N1 132.41(5) . 4_644 ? N8 Cs1 N10 74.41(5) 3_545 . ? N8 Cs1 N9 73.10(5) 3_545 1_655 ? N10 Cs1 N9 130.98(5) . 1_655 ? N8 Cs1 N7 24.51(5) 3_545 3_545 ? N10 Cs1 N7 89.68(5) . 3_545 ? N9 Cs1 N7 74.87(5) 1_655 3_545 ? N8 Cs1 N2 121.10(5) 3_545 3_455 ? N10 Cs1 N2 80.32(5) . 3_455 ? N9 Cs1 N2 148.53(5) 1_655 3_455 ? N7 Cs1 N2 106.54(5) 3_545 3_455 ? N8 Cs1 N9 62.27(5) 3_545 . ? N10 Cs1 N9 23.89(5) . . ? N9 Cs1 N9 133.06(7) 1_655 . ? N7 Cs1 N9 70.64(5) 3_545 . ? N2 Cs1 N9 73.33(5) 3_455 . ? N8 Cs1 N10 177.68(5) 3_545 3 ? N10 Cs1 N10 103.47(5) . 3 ? N9 Cs1 N10 108.01(5) 1_655 3 ? N7 Cs1 N10 157.48(5) 3_545 3 ? N2 Cs1 N10 59.01(5) 3_455 3 ? N9 Cs1 N10 116.11(5) . 3 ? N8 Cs1 N3 98.98(5) 3_545 3_455 ? N10 Cs1 N3 73.00(6) . 3_455 ? N9 Cs1 N3 147.67(5) 1_655 3_455 ? N7 Cs1 N3 85.44(5) 3_545 3_455 ? N2 Cs1 N3 22.15(5) 3_455 3_455 ? N9 Cs1 N3 58.58(5) . 3_455 ? N10 Cs1 N3 81.16(5) 3 3_455 ? N8 Cs1 N4 110.01(5) 3_545 3 ? N10 Cs1 N4 160.30(5) . 3 ? N9 Cs1 N4 67.36(5) 1_655 3 ? N7 Cs1 N4 89.13(5) 3_545 3 ? N2 Cs1 N4 81.19(5) 3_455 3 ? N9 Cs1 N4 140.67(5) . 3 ? N10 Cs1 N4 72.30(5) 3 3 ? N3 Cs1 N4 87.31(5) 3_455 3 ? N8 Cs1 N1 88.47(5) 3_545 . ? N10 Cs1 N1 61.19(5) . . ? N9 Cs1 N1 82.21(5) 1_655 . ? N7 Cs1 N1 112.78(5) 3_545 . ? N2 Cs1 N1 123.23(5) 3_455 . ? N9 Cs1 N1 82.81(5) . . ? N10 Cs1 N1 89.67(5) 3 . ? N3 Cs1 N1 129.60(6) 3_455 . ? N4 Cs1 N1 136.52(5) 3 . ? N8 Cs1 N2 105.35(5) 3_545 . ? N10 Cs1 N2 79.78(5) . . ? N9 Cs1 N2 74.68(5) 1_655 . ? N7 Cs1 N2 127.88(5) 3_545 . ? N2 Cs1 N2 121.30(4) 3_455 . ? N9 Cs1 N2 102.87(5) . . ? N10 Cs1 N2 73.19(5) 3 . ? N3 Cs1 N2 136.75(5) 3_455 . ? N4 Cs1 N2 115.98(5) 3 . ? N1 Cs1 N2 21.85(5) . . ? N8 Cs1 N10 86.44(5) 3_545 1_655 ? N10 Cs1 N10 122.79(6) . 1_655 ? N9 Cs1 N10 21.58(5) 1_655 1_655 ? N7 Cs1 N10 94.02(5) 3_545 1_655 ? N2 Cs1 N10 149.61(5) 3_455 1_655 ? N9 Cs1 N10 135.89(5) . 1_655 ? N10 Cs1 N10 94.02(5) 3 1_655 ? N3 Cs1 N10 164.21(5) 3_455 1_655 ? N4 Cs1 N10 76.90(5) 3 1_655 ? N1 Cs1 N10 64.99(5) . 1_655 ? N2 Cs1 N10 53.91(5) . 1_655 ? C2 N7 N8 103.6(2) . . ? C2 N7 Cs2 107.34(15) . 1_455 ? N8 N7 Cs2 106.22(14) . 1_455 ? C2 N7 Cs1 161.47(17) . 3_445 ? N8 N7 Cs1 75.24(13) . 3_445 ? Cs2 N7 Cs1 90.49(5) 1_455 3_445 ? C2 N7 Cs2 78.74(13) . . ? N8 N7 Cs2 120.03(15) . . ? Cs2 N7 Cs2 130.70(7) 1_455 . ? Cs1 N7 Cs2 85.84(5) 3_445 . ? C1 N4 N3 103.7(2) . . ? C1 N4 Cs2 170.95(18) . 1_565 ? N3 N4 Cs2 70.49(13) . 1_565 ? C1 N4 Cs1 92.49(15) . 3_455 ? N3 N4 Cs1 114.06(15) . 3_455 ? Cs2 N4 Cs1 83.92(5) 1_565 3_455 ? C1 N4 Cs2 81.29(15) . 4_654 ? N3 N4 Cs2 70.23(13) . 4_654 ? Cs2 N4 Cs2 102.61(6) 1_565 4_654 ? Cs1 N4 Cs2 173.27(7) 3_455 4_654 ? N1 C1 N4 113.2(2) . . ? N1 C1 N5 126.7(2) . . ? N4 C1 N5 120.0(2) . . ? N1 C1 Cs2 75.16(14) . 4_654 ? N4 C1 Cs2 77.17(14) . 4_654 ? N5 C1 Cs2 113.53(15) . 4_654 ? N1 C1 Cs1 121.00(16) . 3_455 ? N4 C1 Cs1 66.60(14) . 3_455 ? N5 C1 Cs1 83.93(14) . 3_455 ? Cs2 C1 Cs1 143.69(7) 4_654 3_455 ? C1 N1 N2 103.23(19) . . ? C1 N1 Cs2 120.42(16) . . ? N2 N1 Cs2 135.49(16) . . ? C1 N1 Cs1 108.57(15) . . ? N2 N1 Cs1 86.75(13) . . ? Cs2 N1 Cs1 87.25(5) . . ? C1 N1 Cs2 83.48(14) . 4_654 ? N2 N1 Cs2 70.62(12) . 4_654 ? Cs2 N1 Cs2 104.26(6) . 4_654 ? Cs1 N1 Cs2 156.51(7) . 4_654 ? N2 N3 N4 109.5(2) . . ? N2 N3 Cs2 163.32(16) . 1_565 ? N4 N3 Cs2 85.56(14) . 1_565 ? N2 N3 Cs2 77.23(14) . 4_654 ? N4 N3 Cs2 87.48(14) . 4_654 ? Cs2 N3 Cs2 111.62(7) 1_565 4_654 ? N2 N3 Cs1 75.10(13) . 3 ? N4 N3 Cs1 153.21(16) . 3 ? Cs2 N3 Cs1 88.22(5) 1_565 3 ? Cs2 N3 Cs1 118.95(6) 4_654 3 ? N3 N2 N1 110.3(2) . . ? N3 N2 Cs2 80.29(14) . 4_654 ? N1 N2 Cs2 86.62(13) . 4_654 ? N3 N2 Cs1 82.75(14) . 3 ? N1 N2 Cs1 150.15(15) . 3 ? Cs2 N2 Cs1 122.67(6) 4_654 3 ? N3 N2 Cs1 112.74(15) . . ? N1 N2 Cs1 71.40(12) . . ? Cs2 N2 Cs1 157.14(7) 4_654 . ? Cs1 N2 Cs1 78.81(4) 3 . ? N10 C2 N7 113.6(2) . . ? N10 C2 N6 124.4(2) . . ? N7 C2 N6 121.9(2) . . ? N10 C2 Cs2 120.12(14) . . ? N7 C2 Cs2 78.73(14) . . ? N6 C2 Cs2 69.99(13) . . ? N10 C2 Cs2 121.36(14) . 1_455 ? N7 C2 Cs2 53.23(13) . 1_455 ? N6 C2 Cs2 95.88(14) . 1_455 ? Cs2 C2 Cs2 112.43(6) . 1_455 ? N9 N8 N7 109.64(19) . . ? N9 N8 Cs1 158.78(16) . 3_445 ? N7 N8 Cs1 80.25(13) . 3_445 ? N9 N8 Cs2 72.48(12) . 3_445 ? N7 N8 Cs2 166.12(16) . 3_445 ? Cs1 N8 Cs2 93.52(6) 3_445 3_445 ? N9 N8 Cs1 57.10(13) . 1_455 ? N7 N8 Cs1 112.31(14) . 1_455 ? Cs1 N8 Cs1 137.84(6) 3_445 1_455 ? Cs2 N8 Cs1 80.63(5) 3_445 1_455 ? N9 N8 Cs2 119.95(15) . 1_455 ? N7 N8 Cs2 53.87(12) . 1_455 ? Cs1 N8 Cs2 81.17(5) 3_445 1_455 ? Cs2 N8 Cs2 137.80(6) 3_445 1_455 ? Cs1 N8 Cs2 76.23(4) 1_455 1_455 ? C2 N6 N5 116.1(2) . . ? C2 N6 Cs2 86.24(14) . . ? N5 N6 Cs2 125.28(15) . . ? C2 N6 H6 114(3) . . ? N5 N6 H6 107(3) . . ? Cs2 N6 H6 107(3) . . ? C1 N5 N6 114.1(2) . . ? C1 N5 Cs2 136.21(15) . 4_554 ? N6 N5 Cs2 104.97(14) . 4_554 ? C1 N5 H5 113(2) . . ? N6 N5 H5 109(2) . . ? Cs2 N5 H5 70(2) 4_554 . ? C2 N10 N9 103.2(2) . . ? C2 N10 Cs1 120.38(14) . . ? N9 N10 Cs1 85.04(13) . . ? C2 N10 Cs1 132.52(16) . 3_455 ? N9 N10 Cs1 119.79(14) . 3_455 ? Cs1 N10 Cs1 84.57(5) . 3_455 ? C2 N10 Cs1 111.32(14) . 1_455 ? N9 N10 Cs1 59.91(12) . 1_455 ? Cs1 N10 Cs1 122.79(6) . 1_455 ? Cs1 N10 Cs1 77.62(4) 3_455 1_455 ? N8 N9 N10 109.93(19) . . ? N8 N9 Cs2 83.87(13) . 3_445 ? N10 N9 Cs2 160.47(16) . 3_445 ? N8 N9 Cs1 102.94(15) . 1_455 ? N10 N9 Cs1 98.51(14) . 1_455 ? Cs2 N9 Cs1 91.42(5) 3_445 1_455 ? N8 N9 Cs1 123.82(16) . . ? N10 N9 Cs1 71.08(13) . . ? Cs2 N9 Cs1 89.86(6) 3_445 . ? Cs1 N9 Cs1 133.06(7) 1_455 . ? 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 _geom_torsion_publ_flag N9 Cs2 N7 C2 127.42(14) 3_545 . . . ? N3 Cs2 N7 C2 -177.13(13) 1_545 . . . ? N7 Cs2 N7 C2 76.72(16) 1_655 . . . ? N6 Cs2 N7 C2 -27.53(13) . . . . ? N8 Cs2 N7 C2 104.39(14) 3_545 . . . ? N1 Cs2 N7 C2 9.57(14) . . . . ? N2 Cs2 N7 C2 -78.69(14) 4_644 . . . ? N4 Cs2 N7 C2 -162.66(14) 1_545 . . . ? N3 Cs2 N7 C2 -53.40(15) 4_644 . . . ? N1 Cs2 N7 C2 -96.61(14) 4_644 . . . ? N9 Cs2 N7 N8 28.06(16) 3_545 . . . ? N3 Cs2 N7 N8 83.51(17) 1_545 . . . ? N7 Cs2 N7 N8 -22.6(2) 1_655 . . . ? N6 Cs2 N7 N8 -126.89(19) . . . . ? N8 Cs2 N7 N8 5.03(18) 3_545 . . . ? N1 Cs2 N7 N8 -89.80(17) . . . . ? N2 Cs2 N7 N8 -178.05(15) 4_644 . . . ? N4 Cs2 N7 N8 97.97(17) 1_545 . . . ? N3 Cs2 N7 N8 -152.76(15) 4_644 . . . ? C2 Cs2 N7 N8 -99.4(2) . . . . ? N1 Cs2 N7 N8 164.02(15) 4_644 . . . ? N9 Cs2 N7 Cs2 -129.30(9) 3_545 . . 1_455 ? N3 Cs2 N7 Cs2 -73.84(9) 1_545 . . 1_455 ? N7 Cs2 N7 Cs2 180.0 1_655 . . 1_455 ? N6 Cs2 N7 Cs2 75.75(10) . . . 1_455 ? N8 Cs2 N7 Cs2 -152.33(10) 3_545 . . 1_455 ? N1 Cs2 N7 Cs2 112.85(9) . . . 1_455 ? N2 Cs2 N7 Cs2 24.59(10) 4_644 . . 1_455 ? N4 Cs2 N7 Cs2 -59.38(9) 1_545 . . 1_455 ? N3 Cs2 N7 Cs2 49.88(10) 4_644 . . 1_455 ? C2 Cs2 N7 Cs2 103.28(16) . . . 1_455 ? N1 Cs2 N7 Cs2 6.67(12) 4_644 . . 1_455 ? N9 Cs2 N7 Cs1 -42.24(5) 3_545 . . 3_445 ? N3 Cs2 N7 Cs1 13.21(6) 1_545 . . 3_445 ? N7 Cs2 N7 Cs1 -92.94(8) 1_655 . . 3_445 ? N6 Cs2 N7 Cs1 162.81(9) . . . 3_445 ? N8 Cs2 N7 Cs1 -65.27(5) 3_545 . . 3_445 ? N1 Cs2 N7 Cs1 -160.10(5) . . . 3_445 ? N2 Cs2 N7 Cs1 111.65(5) 4_644 . . 3_445 ? N4 Cs2 N7 Cs1 27.67(5) 1_545 . . 3_445 ? N3 Cs2 N7 Cs1 136.94(5) 4_644 . . 3_445 ? C2 Cs2 N7 Cs1 -169.66(16) . . . 3_445 ? N1 Cs2 N7 Cs1 93.72(6) 4_644 . . 3_445 ? N3 N4 C1 N1 0.4(3) . . . . ? Cs2 N4 C1 N1 -48.8(12) 1_565 . . . ? Cs1 N4 C1 N1 -115.15(19) 3_455 . . . ? Cs2 N4 C1 N1 67.44(19) 4_654 . . . ? N3 N4 C1 N5 -177.0(2) . . . . ? Cs2 N4 C1 N5 133.8(10) 1_565 . . . ? Cs1 N4 C1 N5 67.5(2) 3_455 . . . ? Cs2 N4 C1 N5 -110.0(2) 4_654 . . . ? N3 N4 C1 Cs2 -67.07(16) . . . 4_654 ? Cs2 N4 C1 Cs2 -116.2(11) 1_565 . . 4_654 ? Cs1 N4 C1 Cs2 177.42(6) 3_455 . . 4_654 ? N3 N4 C1 Cs1 115.51(18) . . . 3_455 ? Cs2 N4 C1 Cs1 66.4(11) 1_565 . . 3_455 ? Cs2 N4 C1 Cs1 -177.42(6) 4_654 . . 3_455 ? N4 C1 N1 N2 -0.4(3) . . . . ? N5 C1 N1 N2 176.8(2) . . . . ? Cs2 C1 N1 N2 68.28(15) 4_654 . . . ? Cs1 C1 N1 N2 -76.1(2) 3_455 . . . ? N4 C1 N1 Cs2 -171.40(16) . . . . ? N5 C1 N1 Cs2 5.8(3) . . . . ? Cs2 C1 N1 Cs2 -102.73(12) 4_654 . . . ? Cs1 C1 N1 Cs2 112.85(13) 3_455 . . . ? N4 C1 N1 Cs1 90.6(2) . . . . ? N5 C1 N1 Cs1 -92.2(2) . . . . ? Cs2 C1 N1 Cs1 159.29(9) 4_654 . . . ? Cs1 C1 N1 Cs1 14.88(19) 3_455 . . . ? N4 C1 N1 Cs2 -68.7(2) . . . 4_654 ? N5 C1 N1 Cs2 108.5(2) . . . 4_654 ? Cs1 C1 N1 Cs2 -144.42(12) 3_455 . . 4_654 ? N9 Cs2 N1 C1 -109.50(18) 3_545 . . . ? N3 Cs2 N1 C1 175.3(3) 1_545 . . . ? N7 Cs2 N1 C1 -176.60(18) 1_655 . . . ? N6 Cs2 N1 C1 -10.40(16) . . . . ? N8 Cs2 N1 C1 -104.86(18) 3_545 . . . ? N2 Cs2 N1 C1 74.52(18) 4_644 . . . ? N4 Cs2 N1 C1 -6.2(4) 1_545 . . . ? N3 Cs2 N1 C1 83.31(18) 4_644 . . . ? N7 Cs2 N1 C1 -41.96(18) . . . . ? C2 Cs2 N1 C1 -37.69(17) . . . . ? N1 Cs2 N1 C1 91.63(17) 4_644 . . . ? N9 Cs2 N1 N2 83.0(2) 3_545 . . . ? N3 Cs2 N1 N2 7.8(4) 1_545 . . . ? N7 Cs2 N1 N2 15.9(2) 1_655 . . . ? N6 Cs2 N1 N2 -177.9(2) . . . . ? N8 Cs2 N1 N2 87.7(2) 3_545 . . . ? N2 Cs2 N1 N2 -93.0(2) 4_644 . . . ? N4 Cs2 N1 N2 -173.6(2) 1_545 . . . ? N3 Cs2 N1 N2 -84.2(2) 4_644 . . . ? N7 Cs2 N1 N2 150.6(2) . . . . ? C2 Cs2 N1 N2 154.8(2) . . . . ? N1 Cs2 N1 N2 -75.8(2) 4_644 . . . ? N9 Cs2 N1 Cs1 0.47(8) 3_545 . . . ? N3 Cs2 N1 Cs1 -74.7(3) 1_545 . . . ? N7 Cs2 N1 Cs1 -66.62(5) 1_655 . . . ? N6 Cs2 N1 Cs1 99.57(7) . . . . ? N8 Cs2 N1 Cs1 5.11(5) 3_545 . . . ? N2 Cs2 N1 Cs1 -175.50(5) 4_644 . . . ? N4 Cs2 N1 Cs1 103.8(2) 1_545 . . . ? N3 Cs2 N1 Cs1 -166.71(6) 4_644 . . . ? N7 Cs2 N1 Cs1 68.02(5) . . . . ? C2 Cs2 N1 Cs1 72.28(6) . . . . ? N1 Cs2 N1 Cs1 -158.39(6) 4_644 . . . ? N9 Cs2 N1 Cs2 159.73(6) 3_545 . . 4_654 ? N3 Cs2 N1 Cs2 84.5(3) 1_545 . . 4_654 ? N7 Cs2 N1 Cs2 92.64(6) 1_655 . . 4_654 ? N6 Cs2 N1 Cs2 -101.17(8) . . . 4_654 ? N8 Cs2 N1 Cs2 164.37(6) 3_545 . . 4_654 ? N2 Cs2 N1 Cs2 -16.24(6) 4_644 . . 4_654 ? N4 Cs2 N1 Cs2 -96.9(2) 1_545 . . 4_654 ? N3 Cs2 N1 Cs2 -7.45(5) 4_644 . . 4_654 ? N7 Cs2 N1 Cs2 -132.72(6) . . . 4_654 ? C2 Cs2 N1 Cs2 -128.46(8) . . . 4_654 ? N1 Cs2 N1 Cs2 0.87(2) 4_644 . . 4_654 ? N8 Cs1 N1 C1 116.00(16) 3_545 . . . ? N10 Cs1 N1 C1 42.99(16) . . . . ? N9 Cs1 N1 C1 -170.85(16) 1_655 . . . ? N7 Cs1 N1 C1 119.22(15) 3_545 . . . ? N2 Cs1 N1 C1 -10.88(17) 3_455 . . . ? N9 Cs1 N1 C1 53.76(16) . . . . ? N10 Cs1 N1 C1 -62.61(16) 3 . . . ? N3 Cs1 N1 C1 15.60(18) 3_455 . . . ? N4 Cs1 N1 C1 -126.00(15) 3 . . . ? N2 Cs1 N1 C1 -102.9(2) . . . . ? N10 Cs1 N1 C1 -157.21(17) 1_655 . . . ? N8 Cs1 N1 N2 -141.12(14) 3_545 . . . ? N10 Cs1 N1 N2 145.86(15) . . . . ? N9 Cs1 N1 N2 -67.97(14) 1_655 . . . ? N7 Cs1 N1 N2 -137.90(13) 3_545 . . . ? N2 Cs1 N1 N2 92.00(11) 3_455 . . . ? N9 Cs1 N1 N2 156.64(14) . . . . ? N10 Cs1 N1 N2 40.26(14) 3 . . . ? N3 Cs1 N1 N2 118.48(14) 3_455 . . . ? N4 Cs1 N1 N2 -23.13(17) 3 . . . ? N10 Cs1 N1 N2 -54.33(13) 1_655 . . . ? N8 Cs1 N1 Cs2 -5.24(6) 3_545 . . . ? N10 Cs1 N1 Cs2 -78.26(6) . . . . ? N9 Cs1 N1 Cs2 67.91(5) 1_655 . . . ? N7 Cs1 N1 Cs2 -2.02(8) 3_545 . . . ? N2 Cs1 N1 Cs2 -132.12(5) 3_455 . . . ? N9 Cs1 N1 Cs2 -67.48(5) . . . . ? N10 Cs1 N1 Cs2 176.14(5) 3 . . . ? N3 Cs1 N1 Cs2 -105.64(6) 3_455 . . . ? N4 Cs1 N1 Cs2 112.75(7) 3 . . . ? N2 Cs1 N1 Cs2 135.88(16) . . . . ? N10 Cs1 N1 Cs2 81.54(6) 1_655 . . . ? N8 Cs1 N1 Cs2 -125.80(17) 3_545 . . 4_654 ? N10 Cs1 N1 Cs2 161.19(19) . . . 4_654 ? N9 Cs1 N1 Cs2 -52.65(17) 1_655 . . 4_654 ? N7 Cs1 N1 Cs2 -122.58(16) 3_545 . . 4_654 ? N2 Cs1 N1 Cs2 107.32(17) 3_455 . . 4_654 ? N9 Cs1 N1 Cs2 171.96(17) . . . 4_654 ? N10 Cs1 N1 Cs2 55.58(17) 3 . . 4_654 ? N3 Cs1 N1 Cs2 133.80(16) 3_455 . . 4_654 ? N4 Cs1 N1 Cs2 -7.8(2) 3 . . 4_654 ? N2 Cs1 N1 Cs2 15.32(12) . . . 4_654 ? N10 Cs1 N1 Cs2 -39.01(16) 1_655 . . 4_654 ? C1 N4 N3 N2 -0.2(3) . . . . ? Cs2 N4 N3 N2 172.6(2) 1_565 . . . ? Cs1 N4 N3 N2 98.91(19) 3_455 . . . ? Cs2 N4 N3 N2 -75.51(17) 4_654 . . . ? C1 N4 N3 Cs2 -172.75(18) . . . 1_565 ? Cs1 N4 N3 Cs2 -73.66(10) 3_455 . . 1_565 ? Cs2 N4 N3 Cs2 111.92(6) 4_654 . . 1_565 ? C1 N4 N3 Cs2 75.32(17) . . . 4_654 ? Cs2 N4 N3 Cs2 -111.92(6) 1_565 . . 4_654 ? Cs1 N4 N3 Cs2 174.41(9) 3_455 . . 4_654 ? C1 N4 N3 Cs1 -95.6(4) . . . 3 ? Cs2 N4 N3 Cs1 77.1(3) 1_565 . . 3 ? Cs1 N4 N3 Cs1 3.5(4) 3_455 . . 3 ? Cs2 N4 N3 Cs1 -171.0(4) 4_654 . . 3 ? N4 N3 N2 N1 0.0(3) . . . . ? Cs2 N3 N2 N1 153.3(5) 1_565 . . . ? Cs2 N3 N2 N1 -82.69(17) 4_654 . . . ? Cs1 N3 N2 N1 152.29(18) 3 . . . ? N4 N3 N2 Cs2 82.65(18) . . . 4_654 ? Cs2 N3 N2 Cs2 -124.0(6) 1_565 . . 4_654 ? Cs1 N3 N2 Cs2 -125.02(5) 3 . . 4_654 ? N4 N3 N2 Cs1 -152.33(18) . . . 3 ? Cs2 N3 N2 Cs1 1.0(6) 1_565 . . 3 ? Cs2 N3 N2 Cs1 125.02(5) 4_654 . . 3 ? N4 N3 N2 Cs1 -77.7(2) . . . . ? Cs2 N3 N2 Cs1 75.6(6) 1_565 . . . ? Cs2 N3 N2 Cs1 -160.37(9) 4_654 . . . ? Cs1 N3 N2 Cs1 74.61(8) 3 . . . ? C1 N1 N2 N3 0.3(3) . . . . ? Cs2 N1 N2 N3 169.18(17) . . . . ? Cs1 N1 N2 N3 -108.07(18) . . . . ? Cs2 N1 N2 N3 78.34(18) 4_654 . . . ? C1 N1 N2 Cs2 -78.08(16) . . . 4_654 ? Cs2 N1 N2 Cs2 90.84(17) . . . 4_654 ? Cs1 N1 N2 Cs2 173.59(5) . . . 4_654 ? C1 N1 N2 Cs1 112.3(3) . . . 3 ? Cs2 N1 N2 Cs1 -78.8(4) . . . 3 ? Cs1 N1 N2 Cs1 4.0(3) . . . 3 ? Cs2 N1 N2 Cs1 -169.6(3) 4_654 . . 3 ? C1 N1 N2 Cs1 108.33(17) . . . . ? Cs2 N1 N2 Cs1 -82.75(17) . . . . ? Cs2 N1 N2 Cs1 -173.59(5) 4_654 . . . ? N8 Cs1 N2 N3 145.46(15) 3_545 . . . ? N10 Cs1 N2 N3 74.89(15) . . . . ? N9 Cs1 N2 N3 -147.35(16) 1_655 . . . ? N7 Cs1 N2 N3 156.41(14) 3_545 . . . ? N2 Cs1 N2 N3 2.93(18) 3_455 . . . ? N9 Cs1 N2 N3 81.07(16) . . . . ? N10 Cs1 N2 N3 -32.66(15) 3 . . . ? N3 Cs1 N2 N3 23.59(18) 3_455 . . . ? N4 Cs1 N2 N3 -92.63(15) 3 . . . ? N1 Cs1 N2 N3 104.9(2) . . . . ? N10 Cs1 N2 N3 -140.78(17) 1_655 . . . ? N8 Cs1 N2 N1 40.59(14) 3_545 . . . ? N10 Cs1 N2 N1 -29.98(14) . . . . ? N9 Cs1 N2 N1 107.78(14) 1_655 . . . ? N7 Cs1 N2 N1 51.54(15) 3_545 . . . ? N2 Cs1 N2 N1 -101.94(11) 3_455 . . . ? N9 Cs1 N2 N1 -23.80(14) . . . . ? N10 Cs1 N2 N1 -137.54(14) 3 . . . ? N3 Cs1 N2 N1 -81.28(15) 3_455 . . . ? N4 Cs1 N2 N1 162.50(13) 3 . . . ? N10 Cs1 N2 N1 114.35(15) 1_655 . . . ? N8 Cs1 N2 Cs2 23.92(18) 3_545 . . 4_654 ? N10 Cs1 N2 Cs2 -46.65(17) . . . 4_654 ? N9 Cs1 N2 Cs2 91.11(17) 1_655 . . 4_654 ? N7 Cs1 N2 Cs2 34.87(19) 3_545 . . 4_654 ? N2 Cs1 N2 Cs2 -118.61(12) 3_455 . . 4_654 ? N9 Cs1 N2 Cs2 -40.47(18) . . . 4_654 ? N10 Cs1 N2 Cs2 -154.21(18) 3 . . 4_654 ? N3 Cs1 N2 Cs2 -97.95(18) 3_455 . . 4_654 ? N4 Cs1 N2 Cs2 145.83(16) 3 . . 4_654 ? N1 Cs1 N2 Cs2 -16.67(13) . . . 4_654 ? N10 Cs1 N2 Cs2 97.68(18) 1_655 . . 4_654 ? N8 Cs1 N2 Cs1 -137.38(5) 3_545 . . 3 ? N10 Cs1 N2 Cs1 152.05(5) . . . 3 ? N9 Cs1 N2 Cs1 -70.20(5) 1_655 . . 3 ? N7 Cs1 N2 Cs1 -126.43(6) 3_545 . . 3 ? N2 Cs1 N2 Cs1 80.08(8) 3_455 . . 3 ? N9 Cs1 N2 Cs1 158.22(4) . . . 3 ? N10 Cs1 N2 Cs1 44.49(5) 3 . . 3 ? N3 Cs1 N2 Cs1 100.74(7) 3_455 . . 3 ? N4 Cs1 N2 Cs1 -15.47(6) 3 . . 3 ? N1 Cs1 N2 Cs1 -177.98(16) . . . 3 ? N10 Cs1 N2 Cs1 -63.63(5) 1_655 . . 3 ? N8 N7 C2 N10 0.4(3) . . . . ? Cs2 N7 C2 N10 112.49(18) 1_455 . . . ? Cs1 N7 C2 N10 -83.9(5) 3_445 . . . ? Cs2 N7 C2 N10 -118.13(18) . . . . ? N8 N7 C2 N6 176.2(2) . . . . ? Cs2 N7 C2 N6 -71.7(2) 1_455 . . . ? Cs1 N7 C2 N6 92.0(5) 3_445 . . . ? Cs2 N7 C2 N6 57.7(2) . . . . ? N8 N7 C2 Cs2 118.48(16) . . . . ? Cs2 N7 C2 Cs2 -129.38(8) 1_455 . . . ? Cs1 N7 C2 Cs2 34.3(5) 3_445 . . . ? N8 N7 C2 Cs2 -112.14(19) . . . 1_455 ? Cs1 N7 C2 Cs2 163.7(6) 3_445 . . 1_455 ? Cs2 N7 C2 Cs2 129.38(8) . . . 1_455 ? N9 Cs2 C2 N10 61.22(19) 3_545 . . . ? N3 Cs2 C2 N10 114.44(18) 1_545 . . . ? N7 Cs2 C2 N10 -8.2(2) 1_655 . . . ? N6 Cs2 C2 N10 -118.9(3) . . . . ? N8 Cs2 C2 N10 44.41(18) 3_545 . . . ? N1 Cs2 C2 N10 -58.08(18) . . . . ? N2 Cs2 C2 N10 -138.34(18) 4_644 . . . ? N4 Cs2 C2 N10 129.28(18) 1_545 . . . ? N3 Cs2 C2 N10 -115.41(18) 4_644 . . . ? N7 Cs2 C2 N10 110.9(2) . . . . ? N1 Cs2 C2 N10 -144.21(17) 4_644 . . . ? N9 Cs2 C2 N7 -49.64(14) 3_545 . . . ? N3 Cs2 C2 N7 3.57(16) 1_545 . . . ? N7 Cs2 C2 N7 -119.10(15) 1_655 . . . ? N6 Cs2 C2 N7 130.2(2) . . . . ? N8 Cs2 C2 N7 -66.45(13) 3_545 . . . ? N1 Cs2 C2 N7 -168.95(16) . . . . ? N2 Cs2 C2 N7 110.79(14) 4_644 . . . ? N4 Cs2 C2 N7 18.41(15) 1_545 . . . ? N3 Cs2 C2 N7 133.72(14) 4_644 . . . ? N1 Cs2 C2 N7 104.92(14) 4_644 . . . ? N9 Cs2 C2 N6 -179.84(14) 3_545 . . . ? N3 Cs2 C2 N6 -126.62(13) 1_545 . . . ? N7 Cs2 C2 N6 110.71(13) 1_655 . . . ? N8 Cs2 C2 N6 163.35(15) 3_545 . . . ? N1 Cs2 C2 N6 60.86(13) . . . . ? N2 Cs2 C2 N6 -19.40(15) 4_644 . . . ? N4 Cs2 C2 N6 -111.78(13) 1_545 . . . ? N3 Cs2 C2 N6 3.53(14) 4_644 . . . ? N7 Cs2 C2 N6 -130.2(2) . . . . ? N1 Cs2 C2 N6 -25.27(17) 4_644 . . . ? N9 Cs2 C2 Cs2 -91.70(7) 3_545 . . 1_455 ? N3 Cs2 C2 Cs2 -38.48(10) 1_545 . . 1_455 ? N7 Cs2 C2 Cs2 -161.15(5) 1_655 . . 1_455 ? N6 Cs2 C2 Cs2 88.14(14) . . . 1_455 ? N8 Cs2 C2 Cs2 -108.51(7) 3_545 . . 1_455 ? N1 Cs2 C2 Cs2 149.00(9) . . . 1_455 ? N2 Cs2 C2 Cs2 68.74(7) 4_644 . . 1_455 ? N4 Cs2 C2 Cs2 -23.64(8) 1_545 . . 1_455 ? N3 Cs2 C2 Cs2 91.67(7) 4_644 . . 1_455 ? N7 Cs2 C2 Cs2 -42.05(11) . . . 1_455 ? N1 Cs2 C2 Cs2 62.87(9) 4_644 . . 1_455 ? C2 N7 N8 N9 -0.4(3) . . . . ? Cs2 N7 N8 N9 -113.32(17) 1_455 . . . ? Cs1 N7 N8 N9 160.55(19) 3_445 . . . ? Cs2 N7 N8 N9 84.4(2) . . . . ? C2 N7 N8 Cs1 -160.91(17) . . . 3_445 ? Cs2 N7 N8 Cs1 86.13(7) 1_455 . . 3_445 ? Cs2 N7 N8 Cs1 -76.17(11) . . . 3_445 ? C2 N7 N8 Cs2 -96.8(6) . . . 3_445 ? Cs2 N7 N8 Cs2 150.3(6) 1_455 . . 3_445 ? Cs1 N7 N8 Cs2 64.2(6) 3_445 . . 3_445 ? Cs2 N7 N8 Cs2 -12.0(7) . . . 3_445 ? C2 N7 N8 Cs1 61.1(2) . . . 1_455 ? Cs2 N7 N8 Cs1 -51.81(13) 1_455 . . 1_455 ? Cs1 N7 N8 Cs1 -137.95(9) 3_445 . . 1_455 ? Cs2 N7 N8 Cs1 145.88(8) . . . 1_455 ? C2 N7 N8 Cs2 113.0(2) . . . 1_455 ? Cs1 N7 N8 Cs2 -86.13(7) 3_445 . . 1_455 ? Cs2 N7 N8 Cs2 -162.31(17) . . . 1_455 ? N10 C2 N6 N5 -14.3(3) . . . . ? N7 C2 N6 N5 170.4(2) . . . . ? Cs2 C2 N6 N5 -127.8(2) . . . . ? Cs2 C2 N6 N5 120.49(18) 1_455 . . . ? N10 C2 N6 Cs2 113.4(2) . . . . ? N7 C2 N6 Cs2 -61.9(2) . . . . ? Cs2 C2 N6 Cs2 -111.76(6) 1_455 . . . ? N9 Cs2 N6 C2 0.17(15) 3_545 . . . ? N3 Cs2 N6 C2 75.29(16) 1_545 . . . ? N7 Cs2 N6 C2 -85.85(14) 1_655 . . . ? N8 Cs2 N6 C2 -15.72(14) 3_545 . . . ? N1 Cs2 N6 C2 -103.06(15) . . . . ? N2 Cs2 N6 C2 161.82(14) 4_644 . . . ? N4 Cs2 N6 C2 78.03(14) 1_545 . . . ? N3 Cs2 N6 C2 -176.55(14) 4_644 . . . ? N7 Cs2 N6 C2 26.05(12) . . . . ? N1 Cs2 N6 C2 160.35(13) 4_644 . . . ? N9 Cs2 N6 N5 119.71(18) 3_545 . . . ? N3 Cs2 N6 N5 -165.16(16) 1_545 . . . ? N7 Cs2 N6 N5 33.7(2) 1_655 . . . ? N8 Cs2 N6 N5 103.82(18) 3_545 . . . ? N1 Cs2 N6 N5 16.48(16) . . . . ? N2 Cs2 N6 N5 -78.64(18) 4_644 . . . ? N4 Cs2 N6 N5 -162.43(17) 1_545 . . . ? N3 Cs2 N6 N5 -57.01(18) 4_644 . . . ? N7 Cs2 N6 N5 145.6(2) . . . . ? C2 Cs2 N6 N5 119.5(3) . . . . ? N1 Cs2 N6 N5 -80.11(19) 4_644 . . . ? N1 C1 N5 N6 9.6(4) . . . . ? N4 C1 N5 N6 -173.4(2) . . . . ? Cs2 C1 N5 N6 98.2(2) 4_654 . . . ? Cs1 C1 N5 N6 -114.94(18) 3_455 . . . ? N1 C1 N5 Cs2 -141.4(2) . . . 4_554 ? N4 C1 N5 Cs2 35.6(3) . . . 4_554 ? Cs2 C1 N5 Cs2 -52.8(2) 4_654 . . 4_554 ? Cs1 C1 N5 Cs2 94.07(18) 3_455 . . 4_554 ? C2 N6 N5 C1 83.4(3) . . . . ? Cs2 N6 N5 C1 -21.4(3) . . . . ? C2 N6 N5 Cs2 -116.89(18) . . . 4_554 ? Cs2 N6 N5 Cs2 138.23(10) . . . 4_554 ? N7 C2 N10 N9 -0.2(3) . . . . ? N6 C2 N10 N9 -175.9(2) . . . . ? Cs2 C2 N10 N9 -90.60(19) . . . . ? Cs2 C2 N10 N9 59.9(2) 1_455 . . . ? N7 C2 N10 Cs1 91.8(2) . . . . ? N6 C2 N10 Cs1 -83.9(3) . . . . ? Cs2 C2 N10 Cs1 1.4(2) . . . . ? Cs2 C2 N10 Cs1 151.85(8) 1_455 . . . ? N7 C2 N10 Cs1 -155.35(16) . . . 3_455 ? N6 C2 N10 Cs1 29.0(3) . . . 3_455 ? Cs2 C2 N10 Cs1 114.25(16) . . . 3_455 ? Cs2 C2 N10 Cs1 -95.28(19) 1_455 . . 3_455 ? N7 C2 N10 Cs1 -62.7(2) . . . 1_455 ? N6 C2 N10 Cs1 121.6(2) . . . 1_455 ? Cs2 C2 N10 Cs1 -153.13(8) . . . 1_455 ? Cs2 C2 N10 Cs1 -2.7(2) 1_455 . . 1_455 ? N8 Cs1 N10 C2 -46.67(18) 3_545 . . . ? N9 Cs1 N10 C2 3.4(2) 1_655 . . . ? N7 Cs1 N10 C2 -66.10(18) 3_545 . . . ? N2 Cs1 N10 C2 -172.94(19) 3_455 . . . ? N9 Cs1 N10 C2 -102.4(2) . . . . ? N10 Cs1 N10 C2 132.37(19) 3 . . . ? N3 Cs1 N10 C2 -151.43(19) 3_455 . . . ? N4 Cs1 N10 C2 -152.62(17) 3 . . . ? N1 Cs1 N10 C2 50.33(18) . . . . ? N2 Cs1 N10 C2 62.58(18) . . . . ? N10 Cs1 N10 C2 28.5(2) 1_655 . . . ? N8 Cs1 N10 N9 55.74(13) 3_545 . . . ? N9 Cs1 N10 N9 105.79(14) 1_655 . . . ? N7 Cs1 N10 N9 36.31(13) 3_545 . . . ? N2 Cs1 N10 N9 -70.53(13) 3_455 . . . ? N10 Cs1 N10 N9 -125.22(13) 3 . . . ? N3 Cs1 N10 N9 -49.02(12) 3_455 . . . ? N4 Cs1 N10 N9 -50.2(2) 3 . . . ? N1 Cs1 N10 N9 152.74(14) . . . . ? N2 Cs1 N10 N9 164.99(13) . . . . ? N10 Cs1 N10 N9 130.88(11) 1_655 . . . ? N8 Cs1 N10 Cs1 176.35(6) 3_545 . . 3_455 ? N9 Cs1 N10 Cs1 -133.60(5) 1_655 . . 3_455 ? N7 Cs1 N10 Cs1 156.92(5) 3_545 . . 3_455 ? N2 Cs1 N10 Cs1 50.08(5) 3_455 . . 3_455 ? N9 Cs1 N10 Cs1 120.61(14) . . . 3_455 ? N10 Cs1 N10 Cs1 -4.61(4) 3 . . 3_455 ? N3 Cs1 N10 Cs1 71.59(5) 3_455 . . 3_455 ? N4 Cs1 N10 Cs1 70.40(17) 3 . . 3_455 ? N1 Cs1 N10 Cs1 -86.65(5) . . . 3_455 ? N2 Cs1 N10 Cs1 -74.40(5) . . . 3_455 ? N10 Cs1 N10 Cs1 -108.51(6) 1_655 . . 3_455 ? N8 Cs1 N10 Cs1 104.86(8) 3_545 . . 1_455 ? N9 Cs1 N10 Cs1 154.90(6) 1_655 . . 1_455 ? N7 Cs1 N10 Cs1 85.43(8) 3_545 . . 1_455 ? N2 Cs1 N10 Cs1 -21.41(7) 3_455 . . 1_455 ? N9 Cs1 N10 Cs1 49.12(11) . . . 1_455 ? N10 Cs1 N10 Cs1 -76.10(7) 3 . . 1_455 ? N3 Cs1 N10 Cs1 0.10(7) 3_455 . . 1_455 ? N4 Cs1 N10 Cs1 -1.1(2) 3 . . 1_455 ? N1 Cs1 N10 Cs1 -158.15(10) . . . 1_455 ? N2 Cs1 N10 Cs1 -145.90(8) . . . 1_455 ? N10 Cs1 N10 Cs1 180.0 1_655 . . 1_455 ? N7 N8 N9 N10 0.3(3) . . . . ? Cs1 N8 N9 N10 115.2(4) 3_445 . . . ? Cs2 N8 N9 N10 165.8(2) 3_445 . . . ? Cs1 N8 N9 N10 -104.17(19) 1_455 . . . ? Cs2 N8 N9 N10 -58.6(2) 1_455 . . . ? N7 N8 N9 Cs2 -165.52(17) . . . 3_445 ? Cs1 N8 N9 Cs2 -50.6(4) 3_445 . . 3_445 ? Cs1 N8 N9 Cs2 90.05(7) 1_455 . . 3_445 ? Cs2 N8 N9 Cs2 135.61(10) 1_455 . . 3_445 ? N7 N8 N9 Cs1 104.43(17) . . . 1_455 ? Cs1 N8 N9 Cs1 -140.6(4) 3_445 . . 1_455 ? Cs2 N8 N9 Cs1 -90.05(7) 3_445 . . 1_455 ? Cs2 N8 N9 Cs1 45.56(14) 1_455 . . 1_455 ? N7 N8 N9 Cs1 -79.8(2) . . . . ? Cs1 N8 N9 Cs1 35.1(5) 3_445 . . . ? Cs2 N8 N9 Cs1 85.70(12) 3_445 . . . ? Cs1 N8 N9 Cs1 175.75(17) 1_455 . . . ? Cs2 N8 N9 Cs1 -138.68(9) 1_455 . . . ? C2 N10 N9 N8 0.0(3) . . . . ? Cs1 N10 N9 N8 -120.11(18) . . . . ? Cs1 N10 N9 N8 159.05(15) 3_455 . . . ? Cs1 N10 N9 N8 107.2(2) 1_455 . . . ? C2 N10 N9 Cs2 133.0(4) . . . 3_445 ? Cs1 N10 N9 Cs2 12.9(5) . . . 3_445 ? Cs1 N10 N9 Cs2 -67.9(5) 3_455 . . 3_445 ? Cs1 N10 N9 Cs2 -119.8(5) 1_455 . . 3_445 ? C2 N10 N9 Cs1 -107.20(15) . . . 1_455 ? Cs1 N10 N9 Cs1 132.73(6) . . . 1_455 ? Cs1 N10 N9 Cs1 51.89(14) 3_455 . . 1_455 ? C2 N10 N9 Cs1 120.07(16) . . . . ? Cs1 N10 N9 Cs1 -80.84(11) 3_455 . . . ? Cs1 N10 N9 Cs1 -132.73(6) 1_455 . . . ? N8 Cs1 N9 N8 -14.15(19) 3_545 . . . ? N10 Cs1 N9 N8 101.8(2) . . . . ? N9 Cs1 N9 N8 5.7(2) 1_655 . . . ? N7 Cs1 N9 N8 -39.35(17) 3_545 . . . ? N2 Cs1 N9 N8 -154.19(18) 3_455 . . . ? N10 Cs1 N9 N8 163.99(16) 3 . . . ? N3 Cs1 N9 N8 -136.00(19) 3_455 . . . ? N4 Cs1 N9 N8 -102.34(18) 3 . . . ? N1 Cs1 N9 N8 77.91(17) . . . . ? N2 Cs1 N9 N8 86.61(17) . . . . ? N10 Cs1 N9 N8 35.8(2) 1_655 . . . ? N8 Cs1 N9 N10 -115.92(14) 3_545 . . . ? N9 Cs1 N9 N10 -96.11(14) 1_655 . . . ? N7 Cs1 N9 N10 -141.12(14) 3_545 . . . ? N2 Cs1 N9 N10 104.04(13) 3_455 . . . ? N10 Cs1 N9 N10 62.22(14) 3 . . . ? N3 Cs1 N9 N10 122.22(14) 3_455 . . . ? N4 Cs1 N9 N10 155.88(12) 3 . . . ? N1 Cs1 N9 N10 -23.87(13) . . . . ? N2 Cs1 N9 N10 -15.16(13) . . . . ? N10 Cs1 N9 N10 -65.94(13) 1_655 . . . ? N8 Cs1 N9 Cs2 68.37(6) 3_545 . . 3_445 ? N10 Cs1 N9 Cs2 -175.71(15) . . . 3_445 ? N9 Cs1 N9 Cs2 88.19(9) 1_655 . . 3_445 ? N7 Cs1 N9 Cs2 43.17(5) 3_545 . . 3_445 ? N2 Cs1 N9 Cs2 -71.67(5) 3_455 . . 3_445 ? N10 Cs1 N9 Cs2 -113.48(5) 3 . . 3_445 ? N3 Cs1 N9 Cs2 -53.48(5) 3_455 . . 3_445 ? N4 Cs1 N9 Cs2 -19.82(10) 3 . . 3_445 ? N1 Cs1 N9 Cs2 160.43(6) . . . 3_445 ? N2 Cs1 N9 Cs2 169.13(5) . . . 3_445 ? N10 Cs1 N9 Cs2 118.36(6) 1_655 . . 3_445 ? N8 Cs1 N9 Cs1 160.18(11) 3_545 . . 1_455 ? N10 Cs1 N9 Cs1 -83.89(14) . . . 1_455 ? N9 Cs1 N9 Cs1 180.0 1_655 . . 1_455 ? N7 Cs1 N9 Cs1 134.98(10) 3_545 . . 1_455 ? N2 Cs1 N9 Cs1 20.14(8) 3_455 . . 1_455 ? N10 Cs1 N9 Cs1 -21.67(10) 3 . . 1_455 ? N3 Cs1 N9 Cs1 38.33(8) 3_455 . . 1_455 ? N4 Cs1 N9 Cs1 71.99(12) 3 . . 1_455 ? N1 Cs1 N9 Cs1 -107.76(9) . . . 1_455 ? N2 Cs1 N9 Cs1 -99.05(9) . . . 1_455 ? N10 Cs1 N9 Cs1 -149.83(7) 1_655 . . 1_455 ? 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 N6 H6 N4 0.82(4) 2.25(4) 3.057(3) 171(4) 4_544 N5 H5 N2 0.84(4) 2.25(4) 3.023(3) 154(3) 1_455