# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Xi, Chanjuan'
_publ_contact_author_email       cjxi@tsinghua.edu.cn

_publ_section_title              
;
Reactivity of alkynylzirconate towards allyl bromide: Selective
Formation of b-allyl-zirconacyclopentadienes
;
loop_
_publ_author_name
'Chanjuan Xi'
'Xiaoyu Yan'

# Attachment 'X-ray_data_of_8c.CIF'

data_a
_database_code_depnum_ccdc_archive 'CCDC 785907'
#TrackingRef 'X-ray_data_of_8c.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N4'
_chemical_formula_weight         388.46

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   11.132(2)
_cell_length_b                   9.6628(19)
_cell_length_c                   20.142(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                90.00
_cell_volume                     2163.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7204
_cell_measurement_theta_min      1.0123
_cell_measurement_theta_max      27.4824

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17162
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4958
_reflns_number_gt                4592
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1352P)^2^+2.9805P] 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         4958
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.1249
_refine_ls_wR_factor_ref         0.3267
_refine_ls_wR_factor_gt          0.3168
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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
N4 N 0.7204(3) 0.5149(3) 0.23607(15) 0.0474(8) Uani 1 1 d . . .
C5 C 0.5588(3) 0.7410(3) 0.10573(17) 0.0382(7) Uani 1 1 d . . .
H5A H 0.5229 0.7670 0.0609 0.046 Uiso 1 1 calc R . .
C11 C 0.6925(3) 0.7221(3) 0.09527(16) 0.0353(7) Uani 1 1 d . . .
C4 C 0.5297(3) 0.8613(3) 0.15027(17) 0.0370(7) Uani 1 1 d . . .
C24 C 0.5272(3) 0.4847(4) 0.0915(2) 0.0447(8) Uani 1 1 d . . .
C9 C 0.4794(3) 0.8511(4) 0.20825(17) 0.0397(7) Uani 1 1 d . . .
C8 C 0.4491(3) 0.7147(4) 0.24071(17) 0.0435(8) Uani 1 1 d . . .
H8A H 0.3595 0.7073 0.2405 0.052 Uiso 1 1 calc R . .
N1 N 0.2547(3) 0.6473(4) 0.09418(19) 0.0587(9) Uani 1 1 d . . .
N2 N 0.5495(3) 0.3899(3) 0.06219(17) 0.0525(8) Uani 1 1 d . . .
C16 C 0.7288(3) 0.6581(4) 0.03762(18) 0.0452(8) Uani 1 1 d . . .
H16A H 0.6699 0.6302 0.0045 0.054 Uiso 1 1 calc R . .
C3 C 0.5561(4) 1.0004(4) 0.11955(19) 0.0466(9) Uani 1 1 d . . .
H3A H 0.5771 1.0670 0.1557 0.056 Uiso 1 1 calc R . .
H3B H 0.6272 0.9907 0.0924 0.056 Uiso 1 1 calc R . .
C12 C 0.7805(3) 0.7677(4) 0.14141(18) 0.0449(8) Uani 1 1 d . . .
H12A H 0.7580 0.8147 0.1803 0.054 Uiso 1 1 calc R . .
C23 C 0.3524(4) 0.6314(4) 0.1093(3) 0.0636(12) Uani 1 1 d . . .
C26 C 0.6284(3) 0.5494(4) 0.21689(19) 0.0445(8) Uani 1 1 d . . .
C13 C 0.9001(4) 0.7451(5) 0.1312(2) 0.0576(11) Uani 1 1 d . . .
H13A H 0.9595 0.7765 0.1632 0.069 Uiso 1 1 calc R . .
C17 C 0.4979(3) 0.7011(4) 0.31213(17) 0.0410(8) Uani 1 1 d . . .
C7 C 0.4977(4) 0.5847(4) 0.2008(2) 0.0553(10) Uani 1 1 d . . .
N3 N 0.3690(3) 0.3676(4) 0.2316(2) 0.0619(10) Uani 1 1 d . . .
C18 C 0.6090(3) 0.7559(4) 0.3315(2) 0.0484(9) Uani 1 1 d . . .
H18A H 0.6537 0.8052 0.3003 0.058 Uiso 1 1 calc R . .
C2 C 0.4533(4) 1.0596(4) 0.0763(2) 0.0540(10) Uani 1 1 d . . .
H2A H 0.4705 1.1410 0.0522 0.065 Uiso 1 1 calc R . .
C19 C 0.6556(4) 0.7395(5) 0.3961(2) 0.0580(11) Uani 1 1 d . . .
H19A H 0.7320 0.7774 0.4089 0.070 Uiso 1 1 calc R . .
C6 C 0.4882(4) 0.6107(4) 0.1256(2) 0.0564(10) Uani 1 1 d . . .
C22 C 0.4327(4) 0.6311(5) 0.3588(2) 0.0535(10) Uani 1 1 d . . .
H22A H 0.3553 0.5948 0.3467 0.064 Uiso 1 1 calc R . .
C10 C 0.4435(4) 0.9755(4) 0.2474(2) 0.0543(10) Uani 1 1 d . . .
H10A H 0.4656 1.0600 0.2240 0.081 Uiso 1 1 calc R . .
H10B H 0.4852 0.9736 0.2915 0.081 Uiso 1 1 calc R . .
H10C H 0.3564 0.9741 0.2523 0.081 Uiso 1 1 calc R . .
C25 C 0.4207(4) 0.4630(4) 0.2179(2) 0.0532(10) Uani 1 1 d . . .
C1 C 0.3432(4) 1.0115(5) 0.0682(2) 0.0614(11) Uani 1 1 d . . .
H1A H 0.3206 0.9303 0.0911 0.074 Uiso 1 1 calc R . .
H1B H 0.2860 1.0580 0.0395 0.074 Uiso 1 1 calc R . .
C15 C 0.8492(4) 0.6344(5) 0.0278(2) 0.0604(11) Uani 1 1 d . . .
H15A H 0.8727 0.5887 -0.0112 0.072 Uiso 1 1 calc R . .
C21 C 0.4811(5) 0.6147(6) 0.4230(2) 0.0716(14) Uani 1 1 d . . .
H21A H 0.4373 0.5654 0.4546 0.086 Uiso 1 1 calc R . .
C20 C 0.5919(4) 0.6689(6) 0.4415(2) 0.0684(13) Uani 1 1 d . . .
H20A H 0.6242 0.6575 0.4858 0.082 Uiso 1 1 calc R . .
C14 C 0.9350(4) 0.6780(5) 0.0755(3) 0.0658(12) Uani 1 1 d . . .
H14A H 1.0179 0.6613 0.0696 0.079 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
N4 0.0438(17) 0.0502(18) 0.0475(17) 0.0075(14) -0.0033(13) 0.0074(14)
C5 0.0381(17) 0.0347(16) 0.0419(17) -0.0004(13) 0.0034(13) -0.0055(13)
C11 0.0367(16) 0.0335(15) 0.0351(16) 0.0049(12) -0.0040(13) -0.0022(12)
C4 0.0399(17) 0.0309(16) 0.0397(17) 0.0037(13) -0.0030(13) -0.0005(13)
C24 0.0405(18) 0.0387(18) 0.055(2) -0.0016(16) 0.0011(15) -0.0046(14)
C9 0.0425(18) 0.0384(17) 0.0380(17) 0.0007(14) 0.0001(14) 0.0015(14)
C8 0.049(2) 0.0450(19) 0.0367(17) 0.0006(14) 0.0037(14) -0.0084(15)
N1 0.0364(17) 0.068(2) 0.070(2) 0.0018(18) -0.0111(15) 0.0004(15)
N2 0.057(2) 0.0413(17) 0.058(2) -0.0096(15) -0.0112(16) -0.0020(14)
C16 0.0387(18) 0.055(2) 0.0416(18) -0.0068(16) 0.0001(14) -0.0054(15)
C3 0.059(2) 0.0306(17) 0.050(2) 0.0045(15) 0.0052(17) -0.0050(15)
C12 0.049(2) 0.048(2) 0.0369(17) -0.0022(15) -0.0059(15) -0.0106(16)
C23 0.057(3) 0.041(2) 0.091(3) 0.004(2) -0.023(2) -0.0042(18)
C26 0.0429(19) 0.0332(17) 0.056(2) -0.0016(15) -0.0089(16) 0.0045(14)
C13 0.046(2) 0.062(3) 0.063(2) 0.002(2) -0.0168(19) -0.0107(18)
C17 0.0395(17) 0.0408(18) 0.0431(18) 0.0034(14) 0.0059(14) 0.0012(14)
C7 0.069(3) 0.040(2) 0.056(2) 0.0040(17) 0.001(2) -0.0082(18)
N3 0.059(2) 0.048(2) 0.078(3) 0.0108(18) 0.0003(19) -0.0144(16)
C18 0.0438(19) 0.051(2) 0.051(2) 0.0003(17) 0.0079(16) -0.0067(16)
C2 0.076(3) 0.0375(19) 0.049(2) 0.0132(16) 0.0090(19) 0.0071(18)
C19 0.048(2) 0.068(3) 0.057(2) -0.001(2) -0.0051(18) -0.0019(19)
C6 0.064(3) 0.040(2) 0.066(3) -0.0012(18) 0.014(2) -0.0065(18)
C22 0.045(2) 0.070(3) 0.046(2) 0.0104(19) 0.0032(16) -0.0105(18)
C10 0.060(2) 0.048(2) 0.056(2) -0.0092(18) 0.0111(19) 0.0037(18)
C25 0.066(3) 0.042(2) 0.051(2) 0.0050(17) -0.0032(18) -0.0121(18)
C1 0.064(3) 0.055(2) 0.064(3) 0.017(2) 0.001(2) 0.017(2)
C15 0.044(2) 0.073(3) 0.065(3) -0.015(2) 0.0090(19) -0.0022(19)
C21 0.068(3) 0.101(4) 0.045(2) 0.022(2) 0.002(2) -0.018(3)
C20 0.065(3) 0.092(4) 0.047(2) 0.013(2) -0.009(2) -0.007(3)
C14 0.037(2) 0.076(3) 0.084(3) -0.012(3) 0.002(2) 0.001(2)

_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
N4 C26 1.126(4) . ?
C5 C4 1.514(5) . ?
C5 C11 1.525(5) . ?
C5 C6 1.547(5) . ?
C5 H5A 1.0000 . ?
C11 C12 1.386(5) . ?
C11 C16 1.394(5) . ?
C4 C9 1.324(5) . ?
C4 C3 1.514(4) . ?
C24 N2 1.124(5) . ?
C24 C6 1.474(5) . ?
C9 C10 1.503(5) . ?
C9 C8 1.517(5) . ?
C8 C17 1.517(5) . ?
C8 C7 1.600(6) . ?
C8 H8A 1.0000 . ?
N1 C23 1.124(5) . ?
C16 C15 1.383(6) . ?
C16 H16A 0.9500 . ?
C3 C2 1.514(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 C13 1.376(6) . ?
C12 H12A 0.9500 . ?
C23 C6 1.544(6) . ?
C26 C7 1.513(6) . ?
C13 C14 1.369(7) . ?
C13 H13A 0.9500 . ?
C17 C18 1.384(5) . ?
C17 C22 1.392(5) . ?
C7 C25 1.506(5) . ?
C7 C6 1.535(6) . ?
N3 C25 1.129(5) . ?
C18 C19 1.383(6) . ?
C18 H18A 0.9500 . ?
C2 C1 1.313(6) . ?
C2 H2A 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H19A 0.9500 . ?
C22 C21 1.384(6) . ?
C22 H22A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C15 C14 1.385(6) . ?
C15 H15A 0.9500 . ?
C21 C20 1.373(7) . ?
C21 H21A 0.9500 . ?
C20 H20A 0.9500 . ?
C14 H14A 0.9500 . ?

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
C4 C5 C11 114.5(3) . . ?
C4 C5 C6 110.2(3) . . ?
C11 C5 C6 116.8(3) . . ?
C4 C5 H5A 104.7 . . ?
C11 C5 H5A 104.7 . . ?
C6 C5 H5A 104.7 . . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 C5 122.0(3) . . ?
C16 C11 C5 119.7(3) . . ?
C9 C4 C5 125.3(3) . . ?
C9 C4 C3 121.8(3) . . ?
C5 C4 C3 112.8(3) . . ?
N2 C24 C6 174.7(4) . . ?
C4 C9 C10 122.6(3) . . ?
C4 C9 C8 124.0(3) . . ?
C10 C9 C8 113.4(3) . . ?
C9 C8 C17 114.0(3) . . ?
C9 C8 C7 112.2(3) . . ?
C17 C8 C7 107.1(3) . . ?
C9 C8 H8A 107.8 . . ?
C17 C8 H8A 107.8 . . ?
C7 C8 H8A 107.8 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C2 C3 C4 114.4(3) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
N1 C23 C6 176.5(6) . . ?
N4 C26 C7 170.9(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 C8 120.4(3) . . ?
C22 C17 C8 120.6(3) . . ?
C25 C7 C26 109.1(3) . . ?
C25 C7 C6 110.0(3) . . ?
C26 C7 C6 105.3(4) . . ?
C25 C7 C8 106.7(3) . . ?
C26 C7 C8 114.6(3) . . ?
C6 C7 C8 111.1(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C1 C2 C3 127.6(4) . . ?
C1 C2 H2A 116.2 . . ?
C3 C2 H2A 116.2 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C24 C6 C7 108.6(3) . . ?
C24 C6 C23 108.5(4) . . ?
C7 C6 C23 104.3(4) . . ?
C24 C6 C5 112.7(3) . . ?
C7 C6 C5 112.2(3) . . ?
C23 C6 C5 110.2(3) . . ?
C21 C22 C17 119.6(4) . . ?
C21 C22 H22A 120.2 . . ?
C17 C22 H22A 120.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C25 C7 175.9(5) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?

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
C4 C5 C11 C12 25.8(4) . . . . ?
C6 C5 C11 C12 -105.1(4) . . . . ?
C4 C5 C11 C16 -153.8(3) . . . . ?
C6 C5 C11 C16 75.3(4) . . . . ?
C11 C5 C4 C9 -116.6(4) . . . . ?
C6 C5 C4 C9 17.4(5) . . . . ?
C11 C5 C4 C3 67.4(4) . . . . ?
C6 C5 C4 C3 -158.6(3) . . . . ?
C5 C4 C9 C10 -174.8(3) . . . . ?
C3 C4 C9 C10 0.8(6) . . . . ?
C5 C4 C9 C8 3.3(6) . . . . ?
C3 C4 C9 C8 178.9(3) . . . . ?
C4 C9 C8 C17 128.2(4) . . . . ?
C10 C9 C8 C17 -53.5(4) . . . . ?
C4 C9 C8 C7 6.2(5) . . . . ?
C10 C9 C8 C7 -175.5(3) . . . . ?
C12 C11 C16 C15 3.0(6) . . . . ?
C5 C11 C16 C15 -177.4(4) . . . . ?
C9 C4 C3 C2 -88.3(4) . . . . ?
C5 C4 C3 C2 87.8(4) . . . . ?
C16 C11 C12 C13 -2.3(5) . . . . ?
C5 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C9 C8 C17 C18 -36.6(5) . . . . ?
C7 C8 C17 C18 88.1(4) . . . . ?
C9 C8 C17 C22 144.6(4) . . . . ?
C7 C8 C17 C22 -90.7(4) . . . . ?
N4 C26 C7 C25 -40(3) . . . . ?
N4 C26 C7 C6 -158(2) . . . . ?
N4 C26 C7 C8 80(3) . . . . ?
C9 C8 C7 C25 -156.1(3) . . . . ?
C17 C8 C7 C25 78.1(4) . . . . ?
C9 C8 C7 C26 83.1(4) . . . . ?
C17 C8 C7 C26 -42.8(4) . . . . ?
C9 C8 C7 C6 -36.1(4) . . . . ?
C17 C8 C7 C6 -162.0(3) . . . . ?
C22 C17 C18 C19 1.0(6) . . . . ?
C8 C17 C18 C19 -177.8(4) . . . . ?
C4 C3 C2 C1 7.3(6) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
N2 C24 C6 C7 136(4) . . . . ?
N2 C24 C6 C23 23(5) . . . . ?
N2 C24 C6 C5 -99(5) . . . . ?
C25 C7 C6 C24 -58.7(5) . . . . ?
C26 C7 C6 C24 58.8(4) . . . . ?
C8 C7 C6 C24 -176.6(3) . . . . ?
C25 C7 C6 C23 56.8(4) . . . . ?
C26 C7 C6 C23 174.3(3) . . . . ?
C8 C7 C6 C23 -61.1(4) . . . . ?
C25 C7 C6 C5 176.1(3) . . . . ?
C26 C7 C6 C5 -66.4(4) . . . . ?
C8 C7 C6 C5 58.2(5) . . . . ?
N1 C23 C6 C24 -63(7) . . . . ?
N1 C23 C6 C7 -178(100) . . . . ?
N1 C23 C6 C5 61(7) . . . . ?
C4 C5 C6 C24 -170.7(3) . . . . ?
C11 C5 C6 C24 -37.9(5) . . . . ?
C4 C5 C6 C7 -47.8(4) . . . . ?
C11 C5 C6 C7 85.0(4) . . . . ?
C4 C5 C6 C23 68.0(4) . . . . ?
C11 C5 C6 C23 -159.2(3) . . . . ?
C18 C17 C22 C21 -1.6(7) . . . . ?
C8 C17 C22 C21 177.2(4) . . . . ?
C26 C7 C25 N3 -5(7) . . . . ?
C6 C7 C25 N3 110(7) . . . . ?
C8 C7 C25 N3 -129(7) . . . . ?
C11 C16 C15 C14 -1.5(7) . . . . ?
C17 C22 C21 C20 1.2(8) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C22 C21 C20 C19 -0.3(9) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C16 C15 C14 C13 -0.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.109