# Supplementary Material (ESI) for PCCP
# This journal is (c) the Owner Societies 2010
 
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 Nickel(II)tetramethylethylenediaminacetylacetonate tetraphenyloborate 
; 
_chemical_name_common             '[Ni(tmen)(acac)][B(Ph)4]' 
_chemical_melting_point           ?
_chemical_formula_moiety          'C24 H20 B, C11 H23 N2 Ni O2'  
_chemical_formula_sum 
 'C35 H43 B N2 Ni O2' 
_chemical_formula_weight          593.23 
 
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' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'Ni'  'Ni'   0.3393   1.1124 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    P21/n 
 
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' 
 
_cell_length_a                    16.834(3) 
_cell_length_b                    12.107(2) 
_cell_length_c                    17.066(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  114.63(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3161.8(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     1645 
_cell_measurement_theta_min       3.8 
_cell_measurement_theta_max       56.3 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.246 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1264 
_exptl_absorpt_coefficient_mu     0.646 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.79 
_exptl_absorpt_correction_T_max   0.851 
_exptl_absorpt_process_details    'X-Shape, STOE' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'IPDS I, STOE' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             29727 
_diffrn_reflns_av_R_equivalents   0.1452 
_diffrn_reflns_av_sigmaI/netI     0.1892 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.23 
_diffrn_reflns_theta_max          28.19 
_reflns_number_total              7661 
_reflns_number_gt                 2835 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'X-Area, STOE' 
_computing_cell_refinement        'X-Area, STOE' 
_computing_data_reduction         'X-Red' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Diamond 2.0' 
_computing_publication_material   'SHELXTL, Bruker' 
 
_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. 
; 
 
_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^)+(0.0280P)^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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7661 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1680 
_refine_ls_R_factor_gt            0.0498 
_refine_ls_wR_factor_ref          0.0958 
_refine_ls_wR_factor_gt           0.0750 
_refine_ls_goodness_of_fit_ref    0.752 
_refine_ls_restrained_S_all       0.752 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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
Ni1 Ni 0.95890(3) 0.08273(4) 0.81309(3) 0.04127(13) Uani 1 1 d . . .
O1 O 0.97036(14) -0.05325(17) 0.86405(14) 0.0496(6) Uani 1 1 d . . .
O2 O 0.87762(15) 0.13304(18) 0.84975(15) 0.0556(7) Uani 1 1 d . . .
N1 N 1.04691(17) 0.0414(2) 0.77255(17) 0.0440(7) Uani 1 1 d . . .
N2 N 0.94866(18) 0.2231(2) 0.75575(17) 0.0479(7) Uani 1 1 d . . .
C1 C 0.7776(3) 0.1417(4) 0.9125(3) 0.0945(15) Uani 1 1 d . . .
H1A H 0.8052 0.2040 0.9484 0.142 Uiso 1 1 calc R . .
H1B H 0.7534 0.0943 0.9421 0.142 Uiso 1 1 calc R . .
H1C H 0.7318 0.1670 0.8597 0.142 Uiso 1 1 calc R . .
C2 C 0.8436(2) 0.0791(4) 0.8929(2) 0.0541(9) Uani 1 1 d . . .
C3 C 0.8660(2) -0.0284(3) 0.9202(2) 0.0557(10) Uani 1 1 d . . .
H3A H 0.8373 -0.0621 0.9500 0.067 Uiso 1 1 calc R . .
C4 C 0.9277(2) -0.0885(3) 0.90615(19) 0.0476(8) Uani 1 1 d . . .
C5 C 0.9479(3) -0.2031(3) 0.9407(3) 0.0788(13) Uani 1 1 d . . .
H5A H 0.9256 -0.2548 0.8939 0.118 Uiso 1 1 calc R . .
H5B H 0.9211 -0.2163 0.9796 0.118 Uiso 1 1 calc R . .
H5C H 1.0100 -0.2119 0.9707 0.118 Uiso 1 1 calc R . .
C6 C 0.9889(2) 0.3102(3) 0.8224(2) 0.0601(11) Uani 1 1 d . . .
H6A H 0.9830 0.3807 0.7948 0.090 Uiso 1 1 calc R . .
H6B H 1.0497 0.2940 0.8550 0.090 Uiso 1 1 calc R . .
H6C H 0.9598 0.3121 0.8603 0.090 Uiso 1 1 calc R . .
C7 C 0.8563(2) 0.2543(3) 0.7013(2) 0.0689(11) Uani 1 1 d . . .
H7A H 0.8257 0.2647 0.7373 0.103 Uiso 1 1 calc R . .
H7B H 0.8287 0.1965 0.6604 0.103 Uiso 1 1 calc R . .
H7C H 0.8551 0.3216 0.6712 0.103 Uiso 1 1 calc R . .
C8 C 0.9964(3) 0.2158(3) 0.6991(2) 0.0593(11) Uani 1 1 d . . .
H8A H 1.0136 0.2888 0.6887 0.071 Uiso 1 1 calc R . .
H8B H 0.9592 0.1830 0.6441 0.071 Uiso 1 1 calc R . .
C9 C 1.0758(2) 0.1452(3) 0.7447(2) 0.0562(10) Uani 1 1 d . . .
H9A H 1.1033 0.1279 0.7063 0.067 Uiso 1 1 calc R . .
H9B H 1.1179 0.1840 0.7944 0.067 Uiso 1 1 calc R . .
C10 C 1.0065(2) -0.0342(3) 0.6986(2) 0.0630(11) Uani 1 1 d . . .
H10A H 1.0481 -0.0520 0.6757 0.094 Uiso 1 1 calc R . .
H10B H 0.9566 0.0009 0.6548 0.094 Uiso 1 1 calc R . .
H10C H 0.9884 -0.1006 0.7172 0.094 Uiso 1 1 calc R . .
C11 C 1.1243(2) -0.0127(3) 0.8389(2) 0.0650(11) Uani 1 1 d . . .
H11A H 1.1071 -0.0811 0.8559 0.098 Uiso 1 1 calc R . .
H11B H 1.1497 0.0348 0.8882 0.098 Uiso 1 1 calc R . .
H11C H 1.1665 -0.0272 0.8159 0.098 Uiso 1 1 calc R . .
B1 B 1.2223(2) -0.4787(3) 0.9173(2) 0.0374(9) Uani 1 1 d . . .
C12 C 1.2973(2) -0.3872(3) 0.92466(18) 0.0365(8) Uani 1 1 d . . .
C13 C 1.2775(2) -0.2773(3) 0.8989(2) 0.0472(9) Uani 1 1 d . . .
H13A H 1.2190 -0.2575 0.8695 0.057 Uiso 1 1 calc R . .
C14 C 1.3403(2) -0.1967(3) 0.9151(2) 0.0569(10) Uani 1 1 d . . .
H14A H 1.3235 -0.1248 0.8964 0.068 Uiso 1 1 calc R . .
C15 C 1.4269(2) -0.2218(3) 0.9585(2) 0.0512(9) Uani 1 1 d . . .
H15A H 1.4693 -0.1672 0.9707 0.061 Uiso 1 1 calc R . .
C16 C 1.4504(2) -0.3296(3) 0.9838(2) 0.0507(9) Uani 1 1 d . . .
H16A H 1.5090 -0.3486 1.0127 0.061 Uiso 1 1 calc R . .
C17 C 1.3866(2) -0.4089(3) 0.96628(19) 0.0455(8) Uani 1 1 d . . .
H17A H 1.4042 -0.4812 0.9832 0.055 Uiso 1 1 calc R . .
C18 C 1.25735(18) -0.6039(3) 0.91192(19) 0.0370(8) Uani 1 1 d . . .
C19 C 1.2933(2) -0.6314(3) 0.8532(2) 0.0478(9) Uani 1 1 d . . .
H19A H 1.2964 -0.5766 0.8163 0.057 Uiso 1 1 calc R . .
C20 C 1.3241(2) -0.7355(3) 0.8475(2) 0.0545(10) Uani 1 1 d . . .
H20A H 1.3465 -0.7497 0.8071 0.065 Uiso 1 1 calc R . .
C21 C 1.3215(2) -0.8179(3) 0.9016(2) 0.0536(10) Uani 1 1 d . . .
H21A H 1.3423 -0.8880 0.8982 0.064 Uiso 1 1 calc R . .
C22 C 1.2882(2) -0.7961(3) 0.9606(2) 0.0532(10) Uani 1 1 d . . .
H22A H 1.2868 -0.8513 0.9980 0.064 Uiso 1 1 calc R . .
C23 C 1.2564(2) -0.6914(3) 0.9648(2) 0.0456(9) Uani 1 1 d . . .
H23A H 1.2332 -0.6790 1.0048 0.055 Uiso 1 1 calc R . .
C24 C 1.2072(2) -0.4707(2) 1.0071(2) 0.0376(8) Uani 1 1 d . . .
C25 C 1.2706(2) -0.4324(3) 1.0845(2) 0.0484(9) Uani 1 1 d . . .
H25A H 1.3212 -0.4016 1.0843 0.058 Uiso 1 1 calc R . .
C26 C 1.2627(2) -0.4378(3) 1.1617(2) 0.0616(11) Uani 1 1 d . . .
H26A H 1.3077 -0.4119 1.2118 0.074 Uiso 1 1 calc R . .
C27 C 1.1890(3) -0.4808(3) 1.1651(3) 0.0654(12) Uani 1 1 d . . .
H27A H 1.1837 -0.4858 1.2171 0.078 Uiso 1 1 calc R . .
C28 C 1.1236(3) -0.5162(3) 1.0901(3) 0.0623(11) Uani 1 1 d . . .
H28A H 1.0725 -0.5442 1.0909 0.075 Uiso 1 1 calc R . .
C29 C 1.1320(2) -0.5112(3) 1.0126(2) 0.0535(10) Uani 1 1 d . . .
H29A H 1.0859 -0.5356 0.9627 0.064 Uiso 1 1 calc R . .
C30 C 1.13212(19) -0.4510(2) 0.8328(2) 0.0377(8) Uani 1 1 d . . .
C31 C 1.0712(2) -0.3736(3) 0.8353(2) 0.0536(10) Uani 1 1 d . . .
H31A H 1.0815 -0.3401 0.8877 0.064 Uiso 1 1 calc R . .
C32 C 0.9966(2) -0.3447(3) 0.7638(3) 0.0626(11) Uani 1 1 d . . .
H32A H 0.9581 -0.2935 0.7694 0.075 Uiso 1 1 calc R . .
C33 C 0.9787(2) -0.3905(3) 0.6848(2) 0.0609(11) Uani 1 1 d . . .
H33A H 0.9293 -0.3697 0.6363 0.073 Uiso 1 1 calc R . .
C34 C 1.0359(3) -0.4679(3) 0.6792(2) 0.0526(9) Uani 1 1 d . . .
H34A H 1.0246 -0.5010 0.6264 0.063 Uiso 1 1 calc R . .
C35 C 1.1097(2) -0.4970(3) 0.7509(2) 0.0444(9) Uani 1 1 d . . .
H35A H 1.1466 -0.5500 0.7446 0.053 Uiso 1 1 calc R . .
 
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
Ni1 0.0471(3) 0.0411(2) 0.0430(2) -0.0009(3) 0.0260(2) -0.0012(3)
O1 0.0589(15) 0.0471(16) 0.0543(14) 0.0032(11) 0.0350(13) 0.0039(12)
O2 0.0688(17) 0.0473(15) 0.0698(17) 0.0053(12) 0.0478(15) 0.0049(13)
N1 0.0420(17) 0.0511(18) 0.0423(17) -0.0009(14) 0.0210(14) -0.0026(14)
N2 0.0584(19) 0.0469(18) 0.0479(17) -0.0026(14) 0.0316(16) -0.0026(16)
C1 0.104(4) 0.091(3) 0.133(4) 0.017(3) 0.094(3) 0.029(3)
C2 0.058(2) 0.061(2) 0.059(2) 0.000(2) 0.0404(19) 0.004(2)
C3 0.065(3) 0.059(3) 0.060(2) 0.003(2) 0.043(2) -0.005(2)
C4 0.063(2) 0.042(2) 0.0437(19) 0.0050(18) 0.0286(18) -0.004(2)
C5 0.117(4) 0.055(3) 0.084(3) 0.019(2) 0.062(3) 0.006(3)
C6 0.087(3) 0.037(2) 0.070(3) -0.0081(19) 0.047(3) -0.011(2)
C7 0.072(3) 0.074(3) 0.058(2) 0.022(2) 0.025(2) 0.022(2)
C8 0.087(3) 0.053(2) 0.057(2) 0.006(2) 0.049(2) -0.002(2)
C9 0.058(2) 0.070(3) 0.059(2) 0.000(2) 0.043(2) -0.009(2)
C10 0.064(3) 0.070(3) 0.068(3) -0.031(2) 0.041(2) -0.011(2)
C11 0.047(2) 0.084(3) 0.069(3) 0.014(2) 0.029(2) 0.019(2)
B1 0.037(2) 0.039(2) 0.042(2) 0.0000(18) 0.0218(19) 0.0028(18)
C12 0.0361(19) 0.042(2) 0.0335(17) -0.0011(15) 0.0164(15) 0.0028(16)
C13 0.038(2) 0.047(2) 0.053(2) 0.0048(18) 0.0146(18) 0.0019(18)
C14 0.056(3) 0.045(2) 0.068(3) 0.009(2) 0.025(2) -0.001(2)
C15 0.055(2) 0.052(3) 0.051(2) -0.0073(19) 0.027(2) -0.017(2)
C16 0.035(2) 0.065(3) 0.050(2) -0.0003(19) 0.0157(18) -0.001(2)
C17 0.043(2) 0.045(2) 0.049(2) 0.0067(19) 0.0197(17) 0.005(2)
C18 0.0331(17) 0.039(2) 0.0401(18) -0.0037(16) 0.0162(15) -0.0011(16)
C19 0.049(2) 0.050(2) 0.052(2) 0.0002(17) 0.0287(19) 0.0070(18)
C20 0.050(2) 0.062(3) 0.059(2) -0.014(2) 0.031(2) 0.002(2)
C21 0.050(2) 0.043(2) 0.065(3) -0.013(2) 0.021(2) 0.0041(19)
C22 0.058(2) 0.045(2) 0.056(2) 0.0042(18) 0.024(2) 0.006(2)
C23 0.051(2) 0.043(2) 0.047(2) -0.0025(18) 0.0247(19) 0.0069(19)
C24 0.044(2) 0.0327(18) 0.042(2) 0.0018(15) 0.0236(17) 0.0089(16)
C25 0.045(2) 0.060(2) 0.041(2) 0.0030(19) 0.0195(17) 0.0083(19)
C26 0.062(2) 0.079(3) 0.042(2) 0.000(2) 0.0193(19) 0.020(2)
C27 0.088(3) 0.067(3) 0.058(3) 0.011(2) 0.047(3) 0.028(3)
C28 0.080(3) 0.053(2) 0.082(3) 0.001(2) 0.062(3) 0.002(2)
C29 0.062(2) 0.051(2) 0.058(2) -0.0097(18) 0.036(2) -0.007(2)
C30 0.0339(18) 0.038(2) 0.044(2) 0.0013(15) 0.0180(16) -0.0045(15)
C31 0.046(2) 0.061(2) 0.050(2) -0.0008(18) 0.0165(19) 0.0097(19)
C32 0.050(2) 0.072(3) 0.068(3) 0.009(2) 0.026(2) 0.018(2)
C33 0.046(2) 0.079(3) 0.055(3) 0.022(2) 0.019(2) 0.003(2)
C34 0.056(2) 0.062(2) 0.038(2) 0.000(2) 0.017(2) -0.013(2)
C35 0.047(2) 0.046(2) 0.044(2) 0.0014(17) 0.0232(19) -0.0035(18)
 
_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
Ni1 O2 1.830(2) . ?
Ni1 O1 1.834(2) . ?
Ni1 N2 1.933(3) . ?
Ni1 N1 1.944(3) . ?
O1 C4 1.282(4) . ?
O2 C2 1.283(4) . ?
N1 C10 1.476(4) . ?
N1 C11 1.477(4) . ?
N1 C9 1.495(4) . ?
N2 C7 1.489(4) . ?
N2 C6 1.491(4) . ?
N2 C8 1.496(4) . ?
C1 C2 1.493(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.490(5) . ?
C8 C9 1.502(5) . ?
B1 C30 1.635(5) . ?
B1 C18 1.644(5) . ?
B1 C12 1.645(5) . ?
B1 C24 1.656(5) . ?
C12 C17 1.395(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.367(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.377(4) . ?
C18 C23 1.396(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.382(4) . ?
C20 C21 1.372(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.389(4) . ?
C24 C25 1.387(4) . ?
C24 C29 1.397(4) . ?
C25 C26 1.381(4) . ?
C26 C27 1.369(5) . ?
C27 C28 1.363(5) . ?
C28 C29 1.389(5) . ?
C30 C35 1.402(4) . ?
C30 C31 1.403(4) . ?
C31 C32 1.383(5) . ?
C32 C33 1.370(5) . ?
C33 C34 1.375(5) . ?
C34 C35 1.378(5) . ?
 
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
O2 Ni1 O1 94.73(10) . . ?
O2 Ni1 N2 87.63(11) . . ?
O1 Ni1 N2 177.41(11) . . ?
O2 Ni1 N1 175.46(12) . . ?
O1 Ni1 N1 89.58(11) . . ?
N2 Ni1 N1 88.08(12) . . ?
C4 O1 Ni1 126.3(2) . . ?
C2 O2 Ni1 127.1(2) . . ?
C10 N1 C11 109.0(3) . . ?
C10 N1 C9 110.2(3) . . ?
C11 N1 C9 108.5(3) . . ?
C10 N1 Ni1 108.4(2) . . ?
C11 N1 Ni1 113.6(2) . . ?
C9 N1 Ni1 107.13(19) . . ?
C7 N2 C6 108.7(3) . . ?
C7 N2 C8 108.3(3) . . ?
C6 N2 C8 109.8(3) . . ?
C7 N2 Ni1 112.8(2) . . ?
C6 N2 Ni1 108.6(2) . . ?
C8 N2 Ni1 108.4(2) . . ?
O2 C2 C3 123.3(3) . . ?
O2 C2 C1 115.0(4) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 124.2(3) . . ?
O1 C4 C3 124.4(3) . . ?
O1 C4 C5 116.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
N2 C8 C9 107.6(3) . . ?
N1 C9 C8 107.8(3) . . ?
C30 B1 C18 111.2(3) . . ?
C30 B1 C12 109.3(3) . . ?
C18 B1 C12 110.1(2) . . ?
C30 B1 C24 111.1(3) . . ?
C18 B1 C24 107.6(3) . . ?
C12 B1 C24 107.4(3) . . ?
C17 C12 C13 113.9(3) . . ?
C17 C12 B1 122.9(3) . . ?
C13 C12 B1 122.8(3) . . ?
C14 C13 C12 123.2(3) . . ?
C15 C14 C13 120.5(3) . . ?
C14 C15 C16 118.8(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C12 123.8(3) . . ?
C23 C18 C19 113.9(3) . . ?
C23 C18 B1 124.2(3) . . ?
C19 C18 B1 121.9(3) . . ?
C20 C19 C18 123.3(3) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 119.5(3) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C18 123.4(3) . . ?
C25 C24 C29 114.4(3) . . ?
C25 C24 B1 123.1(3) . . ?
C29 C24 B1 122.4(3) . . ?
C26 C25 C24 123.4(3) . . ?
C27 C26 C25 120.5(4) . . ?
C28 C27 C26 118.2(4) . . ?
C27 C28 C29 121.1(4) . . ?
C28 C29 C24 122.4(4) . . ?
C35 C30 C31 113.6(3) . . ?
C35 C30 B1 124.3(3) . . ?
C31 C30 B1 122.1(3) . . ?
C32 C31 C30 123.2(3) . . ?
C33 C32 C31 120.8(4) . . ?
C32 C33 C34 118.1(3) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C30 123.5(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.985
_diffrn_reflns_theta_full              28.19
_diffrn_measured_fraction_theta_full   0.985
_refine_diff_density_max    0.296
_refine_diff_density_min   -0.236
_refine_diff_density_rms    0.054