# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef 'rubpy2btz.cif'

_audit_creation_method           'APEX2 v2011.2-0'

_publ_contact_author_name        'Paul I. P. Elliott'
_publ_contact_author_address     
;
;
_publ_contact_author_email       P.I.Elliott@hud.ac.uk
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;
loop_
_publ_author_name
'Stev Grkinic'
'Adam Zahid'
'Baljinder S. Uppal'
'Elizabeth A. Gibson'
'Christine E. Welby'
'Craig R. Rice'
'Paul I. P. Elliott'

data_I
_database_code_depnum_ccdc_archive 'CCDC 866315'
#TrackingRef 'rubpy2btz.cif'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 F12 N12 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1101.85

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   17.4573(7)
_cell_length_b                   15.6748(6)
_cell_length_c                   16.6134(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4546.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.9391
_cell_measurement_theta_max      33.0185
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224

_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            35849
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_full        32.03
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             7884
_reflns_number_gt                5876
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1445
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+5.8529P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.041
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.5 0.446685(14) 0.25 0.01917(7) Uani d S 1 . .
P P1 0.33587(4) 0.04677(5) 0.85340(5) 0.03971(17) Uani d . 1 . .
F F1 0.4073(2) 0.0283(4) 0.8011(2) 0.1493(18) Uani d . 1 . .
F F2 0.2653(3) 0.0606(3) 0.9048(3) 0.203(3) Uani d . 1 . .
F F3 0.2940(3) -0.0276(3) 0.8081(4) 0.176(2) Uani d . 1 . .
F F4 0.36712(17) -0.02288(15) 0.91523(15) 0.0748(7) Uani d . 1 . .
F F5 0.3806(3) 0.1157(2) 0.8970(3) 0.168(2) Uani d . 1 . .
F F6 0.30260(18) 0.1145(2) 0.7933(2) 0.1140(13) Uani d . 1 . .
N N1 0.40806(11) 0.45327(12) 0.17223(11) 0.0241(3) Uani d . 1 . .
C C19 0.50731(15) 0.61587(17) 0.04999(16) 0.0347(5) Uani d . 1 . .
H H19 0.4734 0.6264 0.0064 0.042 Uiso calc R 1 . .
N N3 0.53713(11) 0.53789(12) 0.17036(12) 0.0241(3) Uani d . 1 . .
N N4 0.45579(10) 0.34436(12) 0.31234(10) 0.0219(3) Uani d . 1 . .
N N5 0.40260(11) 0.33865(12) 0.36867(11) 0.0253(3) Uani d . 1 . .
N N6 0.38530(11) 0.25516(12) 0.37351(12) 0.0264(4) Uani d . 1 . .
N N7 0.3886(2) 0.1945(2) 0.1078(2) 0.0742(10) Uani d . 1 . .
C C1 0.34197(14) 0.40985(16) 0.17916(16) 0.0322(5) Uani d . 1 . .
H H1 0.3351 0.3735 0.2244 0.039 Uiso calc R 1 . .
C C2 0.28340(15) 0.41585(19) 0.12319(18) 0.0388(6) Uani d . 1 . .
H H2 0.2371 0.3848 0.1304 0.047 Uiso calc R 1 . .
C C3 0.29332(16) 0.46752(19) 0.05699(17) 0.0388(6) Uani d . 1 . .
H H3 0.2544 0.4716 0.0172 0.047 Uiso calc R 1 . .
C C4 0.36086(15) 0.51360(17) 0.04907(15) 0.0332(5) Uani d . 1 . .
H H4 0.3685 0.5498 0.0039 0.04 Uiso calc R 1 . .
C C5 0.41718(13) 0.50635(14) 0.10765(13) 0.0251(4) Uani d . 1 . .
C C6 0.48923(13) 0.55481(13) 0.10793(14) 0.0250(4) Uani d . 1 . .
C C7 0.57500(18) 0.66087(19) 0.05671(18) 0.0434(6) Uani d . 1 . .
H H7 0.5879 0.7033 0.0182 0.052 Uiso calc R 1 . .
C C8 0.62370(17) 0.64342(18) 0.12023(19) 0.0421(6) Uani d . 1 . .
H H8 0.6704 0.6739 0.1262 0.051 Uiso calc R 1 . .
C C9 0.60330(15) 0.58071(17) 0.17528(16) 0.0338(5) Uani d . 1 . .
H H9 0.6376 0.5677 0.218 0.041 Uiso calc R 1 . .
C C10 0.32451(14) 0.22843(17) 0.42985(15) 0.0327(5) Uani d . 1 . .
H H10A 0.3093 0.169 0.4174 0.039 Uiso calc R 1 . .
H H10B 0.2791 0.2653 0.4219 0.039 Uiso calc R 1 . .
C C11 0.34933(15) 0.23351(16) 0.51674(15) 0.0326(5) Uani d . 1 . .
C C12 0.30684(19) 0.28207(19) 0.57016(18) 0.0427(6) Uani d . 1 . .
H H12 0.2636 0.3131 0.5516 0.051 Uiso calc R 1 . .
C C13 0.3275(2) 0.2855(2) 0.6513(2) 0.0558(9) Uani d . 1 . .
H H13 0.2981 0.3188 0.6878 0.067 Uiso calc R 1 . .
C C14 0.3900(2) 0.2410(2) 0.6785(2) 0.0564(9) Uani d . 1 . .
H H14 0.4038 0.2434 0.7337 0.068 Uiso calc R 1 . .
C C15 0.4330(2) 0.1928(2) 0.6253(2) 0.0516(8) Uani d . 1 . .
H H15 0.4765 0.1624 0.644 0.062 Uiso calc R 1 . .
C C16 0.41232(18) 0.18874(19) 0.54464(17) 0.0409(6) Uani d . 1 . .
H H16 0.4416 0.1551 0.5084 0.049 Uiso calc R 1 . .
C C17 0.42621(14) 0.20756(15) 0.32127(14) 0.0289(4) Uani d . 1 . .
H H17 0.4238 0.1476 0.3134 0.035 Uiso calc R 1 . .
C C18 0.47199(13) 0.26505(14) 0.28217(13) 0.0244(4) Uani d . 1 . .
C C20 0.40031(18) 0.1235(2) 0.1068(2) 0.0489(7) Uani d . 1 . .
C C21 0.4160(2) 0.0331(3) 0.1047(2) 0.0602(9) Uani d . 1 . .
H H20A 0.4117 0.0124 0.0492 0.09 Uiso calc R 1 . .
H H20B 0.3789 0.003 0.1387 0.09 Uiso calc R 1 . .
H H20C 0.4679 0.0225 0.1247 0.09 Uiso calc R 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru1 0.01988(11) 0.01851(11) 0.01913(11) 0 -0.00200(7) 0
P1 0.0356(3) 0.0482(4) 0.0353(3) -0.0009(3) 0.0055(3) 0.0130(3)
F1 0.102(3) 0.261(5) 0.085(2) 0.029(3) 0.058(2) 0.027(3)
F2 0.188(4) 0.199(4) 0.222(5) 0.135(4) 0.166(4) 0.147(4)
F3 0.159(4) 0.115(3) 0.254(6) -0.046(3) -0.138(4) 0.018(3)
F4 0.103(2) 0.0568(13) 0.0648(14) 0.0250(13) -0.0166(13) 0.0131(11)
F5 0.261(6) 0.064(2) 0.179(4) -0.027(3) -0.126(4) -0.007(2)
F6 0.095(2) 0.132(3) 0.115(2) -0.0209(19) -0.0336(19) 0.091(2)
N1 0.0254(8) 0.0235(8) 0.0234(8) 0.0017(6) -0.0040(7) 0.0001(6)
C19 0.0446(14) 0.0287(11) 0.0307(11) 0.0102(10) 0.0086(10) 0.0080(9)
N3 0.0266(9) 0.0206(8) 0.0252(8) 0.0005(7) 0.0037(7) -0.0006(6)
N4 0.0230(7) 0.0226(8) 0.0200(7) -0.0001(6) -0.0017(6) 0.0015(6)
N5 0.0261(8) 0.0255(9) 0.0242(8) -0.0028(7) 0.0001(7) 0.0001(7)
N6 0.0274(9) 0.0258(9) 0.0261(9) -0.0048(7) -0.0004(7) 0.0024(7)
N7 0.078(2) 0.062(2) 0.083(2) -0.0001(18) -0.035(2) -0.0053(18)
C1 0.0301(11) 0.0302(11) 0.0362(12) -0.0035(9) -0.0103(9) 0.0041(9)
C2 0.0302(11) 0.0416(14) 0.0445(14) -0.0031(10) -0.0164(11) 0.0010(11)
C3 0.0378(13) 0.0442(14) 0.0343(12) 0.0061(11) -0.0167(11) -0.0035(11)
C4 0.0391(12) 0.0343(12) 0.0263(10) 0.0093(10) -0.0078(9) 0.0003(9)
C5 0.0292(10) 0.0234(9) 0.0227(9) 0.0062(8) -0.0010(8) -0.0020(7)
C6 0.0302(10) 0.0214(9) 0.0232(10) 0.0067(7) 0.0050(8) 0.0004(7)
C7 0.0509(16) 0.0348(13) 0.0445(15) 0.0016(12) 0.0192(13) 0.0130(11)
C8 0.0385(13) 0.0382(14) 0.0495(16) -0.0110(11) 0.0116(12) 0.0042(12)
C9 0.0311(11) 0.0352(12) 0.0350(12) -0.0064(10) 0.0036(9) 0.0004(10)
C10 0.0293(11) 0.0335(12) 0.0353(12) -0.0085(9) 0.0049(9) 0.0024(9)
C11 0.0376(12) 0.0284(11) 0.0318(11) -0.0107(9) 0.0084(9) 0.0029(9)
C12 0.0463(15) 0.0378(14) 0.0440(15) -0.0075(12) 0.0148(12) -0.0008(11)
C13 0.077(2) 0.0498(18) 0.0409(16) -0.0172(17) 0.0232(16) -0.0091(13)
C14 0.087(3) 0.0476(18) 0.0348(14) -0.0257(18) 0.0034(16) 0.0029(13)
C15 0.069(2) 0.0409(16) 0.0453(16) -0.0112(15) -0.0086(15) 0.0097(13)
C16 0.0480(15) 0.0369(13) 0.0379(13) -0.0035(12) 0.0019(12) 0.0017(11)
C17 0.0342(11) 0.0233(10) 0.0291(10) -0.0038(8) 0.0002(9) 0.0009(8)
C18 0.0271(9) 0.0232(9) 0.0231(9) -0.0001(8) -0.0012(8) 0.0003(7)
C20 0.0421(15) 0.059(2) 0.0451(16) -0.0064(14) -0.0132(13) -0.0023(14)
C21 0.065(2) 0.060(2) 0.056(2) -0.0023(18) -0.0130(18) -0.0014(17)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N3 . 2.0529(19) ?
Ru1 N3 3_655 2.0529(19) ?
Ru1 N4 . 2.0593(18) ?
Ru1 N4 3_655 2.0593(18) ?
Ru1 N1 3_655 2.0630(19) ?
Ru1 N1 . 2.0630(19) ?
P1 F2 . 1.515(3) ?
P1 F5 . 1.518(3) ?
P1 F1 . 1.547(3) ?
P1 F3 . 1.568(4) ?
P1 F6 . 1.569(3) ?
P1 F4 . 1.595(2) ?
N1 C1 . 1.345(3) ?
N1 C5 . 1.367(3) ?
C19 C7 . 1.381(4) ?
C19 C6 . 1.394(3) ?
C19 H19 . 0.95 ?
N3 C9 . 1.338(3) ?
N3 C6 . 1.359(3) ?
N4 N5 . 1.322(2) ?
N4 C18 . 1.370(3) ?
N5 N6 . 1.346(3) ?
N6 C17 . 1.349(3) ?
N6 C10 . 1.476(3) ?
N7 C20 . 1.132(5) ?
C1 C2 . 1.385(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.377(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.389(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.469(3) ?
C7 C8 . 1.383(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.389(4) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 C11 . 1.509(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C16 . 1.384(4) ?
C11 C12 . 1.385(4) ?
C12 C13 . 1.396(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.371(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.389(4) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.368(3) ?
C17 H17 . 0.95 ?
C18 C18 3_655 1.449(4) ?
C20 C21 . 1.445(5) ?
C21 H20A . 0.98 ?
C21 H20B . 0.98 ?
C21 H20C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ru1 N3 . 3_655 91.73(10) ?
N3 Ru1 N4 . . 170.01(7) ?
N3 Ru1 N4 3_655 . 95.74(7) ?
N3 Ru1 N4 . 3_655 95.74(7) ?
N3 Ru1 N4 3_655 3_655 170.01(7) ?
N4 Ru1 N4 . 3_655 77.68(10) ?
N3 Ru1 N1 . 3_655 97.07(8) ?
N3 Ru1 N1 3_655 3_655 78.88(8) ?
N4 Ru1 N1 . 3_655 90.89(7) ?
N4 Ru1 N1 3_655 3_655 93.58(7) ?
N3 Ru1 N1 . . 78.88(8) ?
N3 Ru1 N1 3_655 . 97.07(8) ?
N4 Ru1 N1 . . 93.58(7) ?
N4 Ru1 N1 3_655 . 90.89(7) ?
N1 Ru1 N1 3_655 . 174.26(10) ?
F2 P1 F5 . . 92.7(4) ?
F2 P1 F1 . . 177.5(3) ?
F5 P1 F1 . . 89.2(3) ?
F2 P1 F3 . . 89.9(4) ?
F5 P1 F3 . . 176.7(3) ?
F1 P1 F3 . . 88.1(3) ?
F2 P1 F6 . . 87.7(2) ?
F5 P1 F6 . . 90.7(2) ?
F1 P1 F6 . . 93.8(2) ?
F3 P1 F6 . . 91.4(2) ?
F2 P1 F4 . . 90.79(18) ?
F5 P1 F4 . . 90.22(19) ?
F1 P1 F4 . . 87.6(2) ?
F3 P1 F4 . . 87.7(2) ?
F6 P1 F4 . . 178.27(17) ?
C1 N1 C5 . . 118.38(19) ?
C1 N1 Ru1 . . 126.06(16) ?
C5 N1 Ru1 . . 115.56(15) ?
C7 C19 C6 . . 119.3(3) ?
C7 C19 H19 . . 120.4 ?
C6 C19 H19 . . 120.4 ?
C9 N3 C6 . . 118.7(2) ?
C9 N3 Ru1 . . 125.62(17) ?
C6 N3 Ru1 . . 115.70(15) ?
N5 N4 C18 . . 110.04(18) ?
N5 N4 Ru1 . . 132.24(15) ?
C18 N4 Ru1 . . 116.46(14) ?
N4 N5 N6 . . 105.41(18) ?
N5 N6 C17 . . 112.38(18) ?
N5 N6 C10 . . 118.38(19) ?
C17 N6 C10 . . 129.2(2) ?
N1 C1 C2 . . 122.8(2) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 118.9(3) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.2(2) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C3 C4 C5 . . 119.5(2) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 121.2(2) ?
N1 C5 C6 . . 114.32(19) ?
C4 C5 C6 . . 124.5(2) ?
N3 C6 C19 . . 121.5(2) ?
N3 C6 C5 . . 115.37(19) ?
C19 C6 C5 . . 123.1(2) ?
C8 C7 C19 . . 119.1(2) ?
C8 C7 H7 . . 120.4 ?
C19 C7 H7 . . 120.4 ?
C7 C8 C9 . . 119.0(3) ?
C7 C8 H8 . . 120.5 ?
C9 C8 H8 . . 120.5 ?
N3 C9 C8 . . 122.4(3) ?
N3 C9 H9 . . 118.8 ?
C8 C9 H9 . . 118.8 ?
N6 C10 C11 . . 112.7(2) ?
N6 C10 H10A . . 109.1 ?
C11 C10 H10A . . 109.1 ?
N6 C10 H10B . . 109.1 ?
C11 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
C16 C11 C12 . . 119.3(3) ?
C16 C11 C10 . . 121.4(2) ?
C12 C11 C10 . . 119.2(3) ?
C11 C12 C13 . . 120.1(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.0(3) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C16 . . 120.0(3) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C11 C16 C15 . . 120.4(3) ?
C11 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
N6 C17 C18 . . 104.5(2) ?
N6 C17 H17 . . 127.8 ?
C18 C17 H17 . . 127.8 ?
C17 C18 N4 . . 107.7(2) ?
C17 C18 C18 . 3_655 138.10(14) ?
N4 C18 C18 . 3_655 114.16(12) ?
N7 C20 C21 . . 179.3(5) ?
C20 C21 H20A . . 109.5 ?
C20 C21 H20B . . 109.5 ?
H20A C21 H20B . . 109.5 ?
C20 C21 H20C . . 109.5 ?
H20A C21 H20C . . 109.5 ?
H20B C21 H20C . . 109.5 ?