#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/05/4080529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080529
loop_
_publ_author_name
'Antonov, Artem A.'
'Samsonenko, Denis G.'
'Talsi, Evgenii P.'
'Bryliakov, Konstantin P.'
_publ_section_title
;
 Formation of Cationic Intermediates upon the Activation of
 Bis(imino)pyridine Nickel Catalysts
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2187
_journal_paper_doi               10.1021/om400061p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_structural
'(Ni (C27 H31 N3) (C2 H3 N) Cl2) . 0.25(C2 H3 N)'
_chemical_formula_sum            'C29.5 H34.75 Cl2 N4.25 Ni'
_chemical_formula_weight         578.48
_chemical_name_common            2,6-iPr2LNiCl2(CH3CN)
_chemical_name_systematic
; 
acetonitrile dichloro(2,6-bis{1-[(2-isopropylphenyl)-imino]ethyl}pyridine)nickel(II) 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8348(12)
_cell_length_b                   28.6396(12)
_cell_length_c                   8.5557(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.29
_cell_volume                     6085.3(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            56579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+2.8330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                5048
_reflns_number_total             7026
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400061p_si_001.cif
_cod_data_source_block           brni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C29.50 H34.75 Cl2 N4.25 Ni'
_cod_database_code               4080529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Ni1 Ni 0.222153(15) 0.125446(13) 0.03340(4) 0.03131(15) Uani 1 1 d .
Cl1 Cl 0.17831(4) 0.13278(3) -0.21582(10) 0.0471(2) Uani 1 1 d .
Cl2 Cl 0.26666(4) 0.12016(3) 0.28093(10) 0.0431(2) Uani 1 1 d .
N1 N 0.28421(10) 0.08155(9) -0.0753(3) 0.0348(6) Uani 1 1 d .
N2 N 0.19415(10) 0.06092(9) 0.0612(3) 0.0353(6) Uani 1 1 d .
N3 N 0.14731(11) 0.13661(9) 0.1621(3) 0.0370(6) Uani 1 1 d .
C1 C 0.30651(16) -0.00019(13) -0.1422(5) 0.0566(9) Uani 1 1 d .
H1A H 0.3378 0.0130 -0.1908 0.085 Uiso 1 1 calc R
H1B H 0.2857 -0.0166 -0.2190 0.085 Uiso 1 1 calc R
H1C H 0.3174 -0.0215 -0.0615 0.085 Uiso 1 1 calc R
C2 C 0.27321(13) 0.03793(11) -0.0726(4) 0.0380(7) Uani 1 1 d .
C3 C 0.22263(14) 0.02473(11) 0.0082(4) 0.0396(7) Uani 1 1 d .
C4 C 0.20527(17) -0.02083(12) 0.0316(5) 0.0520(9) Uani 1 1 d .
H4 H 0.2251 -0.0460 -0.0057 0.062 Uiso 1 1 calc R
C5 C 0.15747(18) -0.02766(13) 0.1124(6) 0.0653(12) Uani 1 1 d .
H5 H 0.1448 -0.0578 0.1297 0.078 Uiso 1 1 calc R
C6 C 0.12861(16) 0.01016(14) 0.1670(5) 0.0608(11) Uani 1 1 d .
H6 H 0.0965 0.0058 0.2212 0.073 Uiso 1 1 calc R
C7 C 0.14838(13) 0.05479(12) 0.1394(4) 0.0425(7) Uani 1 1 d .
C8 C 0.12364(13) 0.09852(12) 0.1989(4) 0.0448(8) Uani 1 1 d .
C9 C 0.07510(17) 0.09532(17) 0.3020(6) 0.0754(14) Uani 1 1 d .
H9A H 0.0635 0.1262 0.3301 0.113 Uiso 1 1 calc R
H9B H 0.0840 0.0782 0.3949 0.113 Uiso 1 1 calc R
H9C H 0.0467 0.0796 0.2472 0.113 Uiso 1 1 calc R
C11 C 0.33107(12) 0.09646(11) -0.1619(4) 0.0365(7) Uani 1 1 d .
C12 C 0.32241(14) 0.11020(12) -0.3152(4) 0.0442(8) Uani 1 1 d .
H12 H 0.2875 0.1113 -0.3542 0.053 Uiso 1 1 calc R
C14 C 0.41668(17) 0.12057(15) -0.3506(5) 0.0582(10) Uani 1 1 d .
H14 H 0.4459 0.1275 -0.4145 0.070 Uiso 1 1 calc R
C13 C 0.36489(16) 0.12216(14) -0.4102(4) 0.0515(9) Uani 1 1 d .
H13 H 0.3589 0.1312 -0.5131 0.062 Uiso 1 1 calc R
C15 C 0.42484(15) 0.10867(17) -0.1969(4) 0.0598(10) Uani 1 1 d .
H15 H 0.4597 0.1092 -0.1575 0.072 Uiso 1 1 calc R
C16 C 0.38270(13) 0.09578(13) -0.0971(4) 0.0459(8) Uani 1 1 d .
C17 C 0.39429(16) 0.08199(18) 0.0704(4) 0.0626(12) Uani 1 1 d .
H17 H 0.3601 0.0728 0.1185 0.075 Uiso 1 1 calc R
C18 C 0.4325(2) 0.0403(2) 0.0812(7) 0.0983(19) Uani 1 1 d .
H18A H 0.4384 0.0325 0.1890 0.147 Uiso 1 1 calc R
H18B H 0.4662 0.0481 0.0330 0.147 Uiso 1 1 calc R
H18C H 0.4168 0.0140 0.0283 0.147 Uiso 1 1 calc R
C19 C 0.4159(2) 0.1242(2) 0.1612(5) 0.0871(17) Uani 1 1 d .
H19A H 0.4232 0.1152 0.2672 0.131 Uiso 1 1 calc R
H19B H 0.3896 0.1487 0.1602 0.131 Uiso 1 1 calc R
H19C H 0.4485 0.1351 0.1130 0.131 Uiso 1 1 calc R
C21 C 0.13070(12) 0.17971(12) 0.2344(4) 0.0401(7) Uani 1 1 d .
C22 C 0.14686(16) 0.18711(16) 0.3864(4) 0.0575(10) Uani 1 1 d .
H22 H 0.1665 0.1643 0.4387 0.069 Uiso 1 1 calc R
C23 C 0.13403(19) 0.2283(2) 0.4612(5) 0.0741(14) Uani 1 1 d .
H23 H 0.1445 0.2330 0.5644 0.089 Uiso 1 1 calc R
C24 C 0.10578(19) 0.26228(18) 0.3831(6) 0.0735(13) Uani 1 1 d .
H24 H 0.0981 0.2906 0.4316 0.088 Uiso 1 1 calc R
C25 C 0.08915(18) 0.25406(14) 0.2335(5) 0.0615(10) Uani 1 1 d .
H25 H 0.0689 0.2769 0.1834 0.074 Uiso 1 1 calc R
C26 C 0.10094(14) 0.21323(13) 0.1524(4) 0.0449(8) Uani 1 1 d .
C27 C 0.08043(17) 0.20428(15) -0.0105(4) 0.0554(10) Uani 1 1 d .
H27 H 0.1026 0.1796 -0.0572 0.066 Uiso 1 1 calc R
C28 C 0.0229(3) 0.1869(3) -0.0024(7) 0.114(2) Uani 1 1 d .
H28A H 0.0100 0.1806 -0.1060 0.171 Uiso 1 1 calc R
H28B H 0.0007 0.2103 0.0456 0.171 Uiso 1 1 calc R
H28C H 0.0216 0.1588 0.0586 0.171 Uiso 1 1 calc R
C29 C 0.0835(3) 0.2472(2) -0.1158(6) 0.103(2) Uani 1 1 d .
H29A H 0.0702 0.2394 -0.2179 0.155 Uiso 1 1 calc R
H29B H 0.1203 0.2573 -0.1237 0.155 Uiso 1 1 calc R
H29C H 0.0620 0.2718 -0.0722 0.155 Uiso 1 1 calc R
N1M N 0.24254(12) 0.19448(10) 0.0231(3) 0.0425(6) Uani 1 1 d .
C1M C 0.23782(15) 0.23293(12) 0.0497(4) 0.0432(8) Uani 1 1 d .
C2M C 0.23035(18) 0.28228(14) 0.0819(6) 0.0669(12) Uani 1 1 d .
H2MA H 0.2301 0.2994 -0.0147 0.100 Uiso 1 1 calc R
H2MB H 0.2593 0.2933 0.1465 0.100 Uiso 1 1 calc R
H2MC H 0.1967 0.2868 0.1351 0.100 Uiso 1 1 calc R
C1S C 0.0000 -0.0771(6) 0.2500 0.100(4) Uani 0.50 2 d SPU
C2S C 0.0078(8) -0.0472(7) 0.356(2) 0.071(4) Uani 0.25 1 d PU
N1S N 0.0077(5) -0.0214(6) 0.4463(17) 0.066(4) Uani 0.25 1 d PU
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Ni1 Cl1 178.52(3) . . yes
N1 Ni1 Cl1 89.55(7) . . yes
N1 Ni1 Cl2 90.83(7) . . yes
N2 Ni1 Cl1 91.65(8) . . yes
N2 Ni1 Cl2 89.82(8) . . yes
N2 Ni1 N1 76.36(10) . . yes
N2 Ni1 N3 77.18(10) . . yes
N2 Ni1 N1M 172.37(12) . . yes
N3 Ni1 Cl1 92.81(7) . . yes
N3 Ni1 Cl2 87.48(7) . . yes
N3 Ni1 N1 153.49(10) . . yes
N1M Ni1 Cl1 89.40(8) . . yes
N1M Ni1 Cl2 89.13(8) . . yes
N1M Ni1 N1 111.22(11) . . yes
N1M Ni1 N3 95.22(11) . . yes
C2 N1 Ni1 113.7(2) . . ?
C2 N1 C11 118.1(3) . . ?
C11 N1 Ni1 127.86(19) . . ?
C3 N2 Ni1 119.7(2) . . ?
C7 N2 Ni1 118.8(2) . . ?
C7 N2 C3 121.4(3) . . ?
C8 N3 Ni1 113.0(2) . . ?
C8 N3 C21 119.6(3) . . ?
C21 N3 Ni1 125.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 126.0(3) . . ?
N1 C2 C3 116.0(3) . . ?
C3 C2 C1 117.9(3) . . ?
N2 C3 C2 114.2(3) . . ?
N2 C3 C4 121.1(3) . . ?
C4 C3 C2 124.8(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(4) . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 120.6(3) . . ?
N2 C7 C8 114.5(3) . . ?
C6 C7 C8 124.8(3) . . ?
N3 C8 C7 116.4(3) . . ?
N3 C8 C9 124.6(4) . . ?
C7 C8 C9 118.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 N1 116.4(3) . . ?
C12 C11 C16 121.5(3) . . ?
C16 C11 N1 122.1(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C15 116.1(3) . . ?
C11 C16 C17 123.6(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C18 112.3(4) . . ?
C16 C17 C19 109.9(4) . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C19 111.6(4) . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 N3 117.0(3) . . ?
C22 C21 C26 121.4(3) . . ?
C26 C21 N3 121.6(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.3 . . ?
C24 C25 C26 123.3(4) . . ?
C26 C25 H25 118.3 . . ?
C21 C26 C27 121.7(3) . . ?
C25 C26 C21 116.0(3) . . ?
C25 C26 C27 122.3(3) . . ?
C26 C27 H27 108.1 . . ?
C26 C27 C28 109.4(4) . . ?
C26 C27 C29 113.1(4) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.8(5) . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1M N1M Ni1 155.3(3) . . ?
N1M C1M C2M 178.5(4) . . ?
C1M C2M H2MA 109.5 . . ?
C1M C2M H2MB 109.5 . . ?
C1M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C2S C1S C2S 95(2) 3 . ?
C1S C2S C2S 42.7(10) . 3 ?
N1S C2S C1S 171(2) . . ?
N1S C2S C2S 135.0(14) . 3 ?
C2S N1S N1S 163(2) . 5_556 ?
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 Cl1 2.4033(9) . yes
Ni1 Cl2 2.3937(9) . yes
Ni1 N1 2.196(3) . yes
Ni1 N2 1.989(3) . yes
Ni1 N3 2.184(3) . yes
Ni1 N1M 2.043(3) . yes
N1 C2 1.279(4) . ?
N1 C11 1.444(4) . ?
N2 C3 1.334(4) . ?
N2 C7 1.331(4) . ?
N3 C8 1.278(4) . ?
N3 C21 1.441(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.493(5) . ?
C2 C3 1.483(5) . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 C8 1.485(5) . ?
C8 C9 1.497(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.386(5) . ?
C11 C16 1.397(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(6) . ?
C14 C15 1.374(5) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.400(5) . ?
C16 C17 1.514(5) . ?
C17 H17 0.9800 . ?
C17 C18 1.528(7) . ?
C17 C19 1.534(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.377(5) . ?
C21 C26 1.400(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(5) . ?
C26 C27 1.506(5) . ?
C27 H27 0.9800 . ?
C27 C28 1.514(7) . ?
C27 C29 1.525(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1M C1M 1.131(4) . ?
C1M C2M 1.452(5) . ?
C2M H2MA 0.9600 . ?
C2M H2MB 0.9600 . ?
C2M H2MC 0.9600 . ?
C1S C2S 1.26(2) . ?
C1S C2S 1.26(2) 3 ?
C2S C2S 1.85(4) 3 ?
C2S N1S 1.07(2) . ?
N1S N1S 1.58(4) 5_556 ?
