# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Pascal Le Floch'
_publ_contact_author_address     
;
Department de Chimie
Ecole Polytechnique
Laboratoire Heteroelements et Coord
UMR CNRS 7653 (DCPH)
PALAISEAU
Palaiseau cedex
91128
FRANCE
;

_publ_contact_author_email       LEFLOCH@POLY.POLYTECHNIQUE.FR

_publ_section_title              
;
Highly efficient P-N nickel(II) complexes for the
dimerisation of ethylene
;
loop_
_publ_author_name
'P.Le Floch'
A.Auffrant
L.Boubekeur
A.Buchard
C.Klemps
X.L.Goff
;
L.Vu-Do
;

data_5b
_database_code_depnum_ccdc_archive 'CCDC 631235'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H31 Br2 N Ni P2'
_chemical_formula_sum            'C33 H31 Br2 N Ni P2'
_chemical_formula_weight         722.06

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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P21/c '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.087(1)
_cell_length_b                   16.597(1)
_cell_length_c                   21.913(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.180(1)
_cell_angle_gamma                90.00
_cell_volume                     3102.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6032
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10809
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6329
_reflns_number_gt                4492
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0219P)^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    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6329
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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
Br1 Br 0.93225(3) -0.327374(18) -0.243326(14) 0.03469(9) Uani 1 1 d . . .
Br2 Br 0.93579(3) -0.293786(19) -0.427845(14) 0.03936(9) Uani 1 1 d . . .
Ni1 Ni 0.82745(3) -0.26246(2) -0.346784(16) 0.02712(10) Uani 1 1 d . . .
P1 P 0.57224(7) -0.30206(4) -0.38485(3) 0.02492(17) Uani 1 1 d . . .
P2 P 0.66712(7) -0.13177(4) -0.28608(3) 0.02491(16) Uani 1 1 d . . .
N1 N 0.7678(2) -0.15233(12) -0.33130(10) 0.0256(5) Uani 1 1 d . . .
C1 C 0.5325(3) -0.40873(16) -0.40224(12) 0.0266(6) Uani 1 1 d . . .
C2 C 0.6472(3) -0.46346(17) -0.36835(13) 0.0329(7) Uani 1 1 d . . .
H2 H 0.7436 -0.4446 -0.3382 0.039 Uiso 1 1 calc R . .
C3 C 0.6218(3) -0.54518(17) -0.37820(14) 0.0388(7) Uani 1 1 d . . .
H3 H 0.7009 -0.5823 -0.3550 0.047 Uiso 1 1 calc R . .
C4 C 0.4818(3) -0.57301(18) -0.42167(14) 0.0375(7) Uani 1 1 d . . .
H4 H 0.4637 -0.6293 -0.4277 0.045 Uiso 1 1 calc R . .
C5 C 0.3690(3) -0.51942(18) -0.45611(15) 0.0392(8) Uani 1 1 d . . .
H5 H 0.2734 -0.5388 -0.4865 0.047 Uiso 1 1 calc R . .
C6 C 0.3932(3) -0.43697(18) -0.44698(14) 0.0343(7) Uani 1 1 d . . .
H6 H 0.3148 -0.4001 -0.4712 0.041 Uiso 1 1 calc R . .
C7 C 0.4481(3) -0.24734(16) -0.45587(13) 0.0278(6) Uani 1 1 d . . .
C8 C 0.5099(3) -0.22401(17) -0.50281(13) 0.0337(7) Uani 1 1 d . . .
H8 H 0.6156 -0.2368 -0.4974 0.040 Uiso 1 1 calc R . .
C9 C 0.4190(4) -0.18216(18) -0.55769(14) 0.0414(8) Uani 1 1 d . . .
H9 H 0.4616 -0.1671 -0.5900 0.050 Uiso 1 1 calc R . .
C10 C 0.2656(4) -0.16247(19) -0.56515(16) 0.0481(9) Uani 1 1 d . . .
H10 H 0.2032 -0.1337 -0.6026 0.058 Uiso 1 1 calc R . .
C11 C 0.2038(3) -0.18411(19) -0.51909(15) 0.0453(8) Uani 1 1 d . . .
H11 H 0.0986 -0.1703 -0.5246 0.054 Uiso 1 1 calc R . .
C12 C 0.2941(3) -0.22641(17) -0.46394(14) 0.0375(7) Uani 1 1 d . . .
H12 H 0.2506 -0.2410 -0.4318 0.045 Uiso 1 1 calc R . .
C13 C 0.4887(3) -0.27905(16) -0.32220(12) 0.0233(6) Uani 1 1 d . . .
C14 C 0.3715(3) -0.32869(16) -0.31507(13) 0.0278(6) Uani 1 1 d . . .
H14 H 0.3384 -0.3744 -0.3425 0.033 Uiso 1 1 calc R . .
C15 C 0.3029(3) -0.31317(17) -0.26933(14) 0.0314(7) Uani 1 1 d . . .
H15 H 0.2221 -0.3474 -0.2661 0.038 Uiso 1 1 calc R . .
C16 C 0.3510(3) -0.24824(17) -0.22835(14) 0.0332(7) Uani 1 1 d . . .
H16 H 0.3050 -0.2380 -0.1962 0.040 Uiso 1 1 calc R . .
C17 C 0.4666(3) -0.19791(17) -0.23419(13) 0.0302(7) Uani 1 1 d . . .
H17 H 0.4988 -0.1528 -0.2061 0.036 Uiso 1 1 calc R . .
C18 C 0.5371(3) -0.21213(15) -0.28065(12) 0.0235(6) Uani 1 1 d . . .
C19 C 0.5318(3) -0.04912(16) -0.31869(13) 0.0281(6) Uani 1 1 d . . .
C20 C 0.4658(3) -0.04307(17) -0.38568(14) 0.0370(7) Uani 1 1 d . . .
H20 H 0.5015 -0.0769 -0.4127 0.044 Uiso 1 1 calc R . .
C21 C 0.3472(3) 0.0127(2) -0.41342(16) 0.0473(8) Uani 1 1 d . . .
H21 H 0.3018 0.0169 -0.4594 0.057 Uiso 1 1 calc R . .
C22 C 0.2955(3) 0.06188(19) -0.37433(17) 0.0471(9) Uani 1 1 d . . .
H22 H 0.2137 0.0995 -0.3935 0.057 Uiso 1 1 calc R . .
C23 C 0.3609(3) 0.05700(18) -0.30835(16) 0.0424(8) Uani 1 1 d . . .
H23 H 0.3263 0.0920 -0.2817 0.051 Uiso 1 1 calc R . .
C24 C 0.4786(3) 0.00061(17) -0.27992(15) 0.0341(7) Uani 1 1 d . . .
H24 H 0.5223 -0.0037 -0.2339 0.041 Uiso 1 1 calc R . .
C25 C 0.7834(3) -0.10562(17) -0.20305(13) 0.0277(6) Uani 1 1 d . . .
C26 C 0.8420(3) -0.02785(18) -0.18817(14) 0.0349(7) Uani 1 1 d . . .
H26 H 0.8131 0.0127 -0.2208 0.042 Uiso 1 1 calc R . .
C27 C 0.9419(3) -0.0091(2) -0.12624(17) 0.0476(9) Uani 1 1 d . . .
H27 H 0.9821 0.0440 -0.1162 0.057 Uiso 1 1 calc R . .
C28 C 0.9826(3) -0.0685(2) -0.07924(16) 0.0513(9) Uani 1 1 d . . .
H28 H 1.0494 -0.0556 -0.0364 0.062 Uiso 1 1 calc R . .
C29 C 0.9281(3) -0.1454(2) -0.09352(15) 0.0469(8) Uani 1 1 d . . .
H29 H 0.9585 -0.1858 -0.0609 0.056 Uiso 1 1 calc R . .
C30 C 0.8293(3) -0.16432(18) -0.15523(14) 0.0368(7) Uani 1 1 d . . .
H30 H 0.7923 -0.2180 -0.1651 0.044 Uiso 1 1 calc R . .
C31 C 1.0435(3) -0.1041(2) -0.29753(16) 0.0507(9) Uani 1 1 d . . .
H31A H 1.0782 -0.1500 -0.3173 0.076 Uiso 1 1 calc R . .
H31B H 1.0525 -0.1177 -0.2529 0.076 Uiso 1 1 calc R . .
H31C H 1.1092 -0.0572 -0.2971 0.076 Uiso 1 1 calc R . .
C32 C 0.8734(3) -0.08468(17) -0.33684(13) 0.0344(7) Uani 1 1 d . . .
H32 H 0.8431 -0.0347 -0.3186 0.041 Uiso 1 1 calc R . .
C33 C 0.8515(4) -0.06956(19) -0.40816(15) 0.0494(9) Uani 1 1 d . . .
H33A H 0.7425 -0.0541 -0.4317 0.074 Uiso 1 1 calc R . .
H33B H 0.8763 -0.1188 -0.4273 0.074 Uiso 1 1 calc R . .
H33C H 0.9215 -0.0261 -0.4113 0.074 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
Br1 0.02529(14) 0.04526(19) 0.03353(18) 0.00421(14) 0.01015(12) -0.00084(13)
Br2 0.03721(16) 0.0498(2) 0.03810(19) -0.00305(15) 0.02192(14) 0.00064(14)
Ni1 0.02154(17) 0.0330(2) 0.0282(2) -0.00267(17) 0.01042(14) -0.00267(15)
P1 0.0215(3) 0.0278(4) 0.0260(4) -0.0022(3) 0.0088(3) -0.0023(3)
P2 0.0250(3) 0.0254(4) 0.0241(4) -0.0002(3) 0.0081(3) -0.0030(3)
N1 0.0250(11) 0.0246(13) 0.0276(13) 0.0016(10) 0.0096(9) -0.0040(10)
C1 0.0266(13) 0.0305(16) 0.0255(16) -0.0040(13) 0.0123(11) -0.0025(12)
C2 0.0360(15) 0.0323(18) 0.0295(17) -0.0032(14) 0.0102(12) -0.0019(14)
C3 0.0512(18) 0.0286(18) 0.0357(19) 0.0014(14) 0.0138(15) 0.0045(15)
C4 0.0540(19) 0.0273(17) 0.0377(19) -0.0093(15) 0.0243(15) -0.0086(15)
C5 0.0360(16) 0.040(2) 0.045(2) -0.0149(16) 0.0183(14) -0.0131(15)
C6 0.0280(14) 0.0366(19) 0.0388(18) -0.0050(15) 0.0120(13) -0.0031(13)
C7 0.0317(14) 0.0241(16) 0.0260(16) -0.0032(12) 0.0078(11) -0.0042(13)
C8 0.0359(15) 0.0359(18) 0.0283(17) -0.0037(14) 0.0100(13) -0.0072(13)
C9 0.054(2) 0.041(2) 0.0265(18) -0.0010(15) 0.0106(14) -0.0088(16)
C10 0.050(2) 0.044(2) 0.036(2) 0.0084(16) -0.0031(15) -0.0029(16)
C11 0.0315(16) 0.044(2) 0.048(2) 0.0060(17) -0.0013(15) 0.0061(15)
C12 0.0307(15) 0.0386(19) 0.0402(19) 0.0010(15) 0.0085(13) -0.0012(14)
C13 0.0174(12) 0.0293(16) 0.0218(15) 0.0015(12) 0.0048(10) 0.0026(12)
C14 0.0247(13) 0.0250(16) 0.0347(17) -0.0019(13) 0.0116(12) -0.0024(12)
C15 0.0265(14) 0.0297(17) 0.0441(19) 0.0053(14) 0.0199(13) 0.0012(13)
C16 0.0349(15) 0.0355(18) 0.0361(18) 0.0022(14) 0.0212(13) 0.0027(14)
C17 0.0337(15) 0.0298(17) 0.0314(17) -0.0049(13) 0.0165(13) -0.0020(13)
C18 0.0225(13) 0.0251(15) 0.0226(15) 0.0012(12) 0.0073(11) -0.0013(11)
C19 0.0256(13) 0.0273(16) 0.0296(17) 0.0015(13) 0.0073(12) -0.0058(12)
C20 0.0390(16) 0.0336(18) 0.0365(19) 0.0022(15) 0.0107(14) 0.0013(14)
C21 0.0478(18) 0.049(2) 0.036(2) 0.0119(17) 0.0035(15) 0.0012(17)
C22 0.0321(16) 0.041(2) 0.063(3) 0.0089(18) 0.0090(16) 0.0066(15)
C23 0.0338(16) 0.0372(19) 0.056(2) -0.0032(16) 0.0148(15) 0.0033(15)
C24 0.0289(14) 0.0363(18) 0.0373(19) -0.0018(15) 0.0114(13) -0.0010(14)
C25 0.0240(13) 0.0314(17) 0.0277(16) -0.0043(13) 0.0089(11) 0.0003(13)
C26 0.0294(15) 0.0338(18) 0.0383(19) -0.0049(14) 0.0076(13) -0.0015(13)
C27 0.0324(16) 0.047(2) 0.058(2) -0.0258(19) 0.0086(15) -0.0080(15)
C28 0.0302(16) 0.075(3) 0.038(2) -0.021(2) -0.0021(14) 0.0107(18)
C29 0.0485(18) 0.060(2) 0.0274(19) 0.0024(17) 0.0065(14) 0.0179(17)
C30 0.0421(17) 0.0367(19) 0.0303(18) -0.0011(15) 0.0107(14) 0.0064(14)
C31 0.0311(16) 0.057(2) 0.062(2) 0.0005(18) 0.0140(15) -0.0137(16)
C32 0.0383(15) 0.0294(17) 0.0398(19) -0.0008(14) 0.0192(13) -0.0075(14)
C33 0.062(2) 0.046(2) 0.050(2) 0.0097(17) 0.0329(17) -0.0066(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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3912(4) . ?
Br2 Ni1 2.3667(4) . ?
Ni1 N1 1.969(2) . ?
Ni1 P1 2.2741(7) . ?
P1 C7 1.819(3) . ?
P1 C1 1.821(3) . ?
P1 C13 1.824(2) . ?
P2 N1 1.600(2) . ?
P2 C18 1.813(3) . ?
P2 C25 1.813(3) . ?
P2 C19 1.816(3) . ?
N1 C32 1.509(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.389(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.385(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.522(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.527(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
N1 Ni1 P1 91.43(6) . . ?
N1 Ni1 Br2 122.94(6) . . ?
P1 Ni1 Br2 107.26(2) . . ?
N1 Ni1 Br1 107.35(6) . . ?
P1 Ni1 Br1 103.87(2) . . ?
Br2 Ni1 Br1 118.677(17) . . ?
C7 P1 C1 106.66(12) . . ?
C7 P1 C13 104.07(11) . . ?
C1 P1 C13 104.90(12) . . ?
C7 P1 Ni1 114.99(9) . . ?
C1 P1 Ni1 117.48(8) . . ?
C13 P1 Ni1 107.46(8) . . ?
N1 P2 C18 114.11(12) . . ?
N1 P2 C25 114.37(11) . . ?
C18 P2 C25 106.11(12) . . ?
N1 P2 C19 111.82(12) . . ?
C18 P2 C19 102.31(11) . . ?
C25 P2 C19 107.16(13) . . ?
C32 N1 P2 113.98(17) . . ?
C32 N1 Ni1 117.16(16) . . ?
P2 N1 Ni1 123.70(12) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 P1 122.9(2) . . ?
C2 C1 P1 117.77(19) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 P1 118.9(2) . . ?
C12 C7 P1 122.2(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 P1 119.5(2) . . ?
C18 C13 P1 122.25(18) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.0(2) . . ?
C17 C18 P2 113.4(2) . . ?
C13 C18 P2 127.15(19) . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 P2 117.3(2) . . ?
C24 C19 P2 122.7(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 C26 118.9(3) . . ?
C30 C25 P2 120.6(2) . . ?
C26 C25 P2 120.0(2) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C31 110.3(2) . . ?
N1 C32 C33 110.0(2) . . ?
C31 C32 C33 111.3(2) . . ?
N1 C32 H32 108.4 . . ?
C31 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073