#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005544.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_7005544
loop_
_publ_author_name
'Schaub, Thomas'
'Döring, Christian'
'Radius, Udo'
_publ_section_title
;
 Efficient nickel mediated carbon-carbon bond cleavage of
 organonitriles.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1993
_journal_page_last               2002
_journal_paper_doi               10.1039/b702959d
_journal_year                    2007
_chemical_formula_sum            'C29 H37 N5 Ni O'
_chemical_formula_weight         530.35
_chemical_name_common            (iPr2Im)2(CN)(Ph)Ni(ii)
_chemical_name_systematic
;
(iPr2Im)2(CN)(Ph)Ni(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.343(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4056(7)
_cell_length_b                   11.264(5)
_cell_length_c                   29.3343(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.3
_cell_volume                     3088.8(14)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0691P)²+0.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4218
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702959d.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.3648P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.3648P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3088.7(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005544
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.51562(3) 0.13111(2) 0.853620(8) 0.02941(11) Uani 1 d . . .
C1 C 0.5181(3) 0.1855(2) 0.91498(7) 0.0363(5) Uani 1 d . . .
C2 C 0.4728(5) 0.2933(3) 0.97652(9) 0.0676(10) Uani 1 d . . .
H2 H 0.4296 0.3485 0.9947 0.081 Uiso 1 calc R . .
C3 C 0.5831(4) 0.2236(3) 0.98988(8) 0.0614(9) Uani 1 d . . .
H3 H 0.6330 0.2201 1.0194 0.074 Uiso 1 calc R . .
C4 C 0.3169(4) 0.3285(3) 0.90123(11) 0.0615(8) Uani 1 d . . .
H4 H 0.3089 0.2900 0.8707 0.074 Uiso 1 calc R . .
C5 C 0.3550(6) 0.4572(4) 0.89469(17) 0.1047(16) Uani 1 d . . .
H5A H 0.3660 0.4969 0.9242 0.157 Uiso 1 calc R . .
H5B H 0.2794 0.4953 0.8747 0.157 Uiso 1 calc R . .
H5C H 0.4440 0.4619 0.8810 0.157 Uiso 1 calc R . .
C6 C 0.1761(6) 0.3111(5) 0.92063(17) 0.1093(16) Uani 1 d . . .
H6A H 0.1623 0.2273 0.9265 0.164 Uiso 1 calc R . .
H6B H 0.0987 0.3395 0.8988 0.164 Uiso 1 calc R . .
H6C H 0.1769 0.3551 0.9491 0.164 Uiso 1 calc R . .
C7 C 0.7274(4) 0.0714(3) 0.95102(9) 0.0591(8) Uani 1 d . . .
H7 H 0.7117 0.0280 0.9215 0.071 Uiso 1 calc R . .
C8 C 0.8684(6) 0.1349(5) 0.9524(2) 0.1137(18) Uani 1 d . . .
H8A H 0.8665 0.1880 0.9263 0.171 Uiso 1 calc R . .
H8B H 0.9445 0.0773 0.9511 0.171 Uiso 1 calc R . .
H8C H 0.8852 0.1803 0.9805 0.171 Uiso 1 calc R . .
C9 C 0.7260(6) -0.0185(4) 0.98916(14) 0.0956(14) Uani 1 d . . .
H9A H 0.7430 0.0215 1.0186 0.143 Uiso 1 calc R . .
H9B H 0.8004 -0.0770 0.9866 0.143 Uiso 1 calc R . .
H9C H 0.6336 -0.0577 0.9868 0.143 Uiso 1 calc R . .
C10 C 0.5064(2) 0.0806(2) 0.79148(6) 0.0293(4) Uani 1 d . . .
C11 C 0.4436(3) 0.0700(2) 0.71529(7) 0.0404(6) Uani 1 d . . .
H11 H 0.3939 0.0833 0.6861 0.048 Uiso 1 calc R . .
C12 C 0.5597(3) 0.0036(2) 0.72435(7) 0.0411(6) Uani 1 d . . .
H12 H 0.6072 -0.0397 0.7032 0.049 Uiso 1 calc R . .
C13 C 0.2923(3) 0.2000(2) 0.76261(8) 0.0404(6) Uani 1 d . . .
H13 H 0.2770 0.1996 0.7955 0.049 Uiso 1 calc R . .
C14 C 0.3331(4) 0.3242(3) 0.75025(13) 0.0666(8) Uani 1 d . . .
H14A H 0.4184 0.3482 0.7697 0.100 Uiso 1 calc R . .
H14B H 0.2554 0.3781 0.7548 0.100 Uiso 1 calc R . .
H14C H 0.3516 0.3265 0.7184 0.100 Uiso 1 calc R . .
C15 C 0.1547(3) 0.1621(3) 0.73535(13) 0.0658(9) Uani 1 d . . .
H15A H 0.1643 0.1686 0.7029 0.099 Uiso 1 calc R . .
H15B H 0.0775 0.2129 0.7429 0.099 Uiso 1 calc R . .
H15C H 0.1339 0.0805 0.7427 0.099 Uiso 1 calc R . .
C16 C 0.7299(3) -0.0389(2) 0.79596(8) 0.0383(5) Uani 1 d . . .
H16 H 0.7273 -0.0254 0.8292 0.046 Uiso 1 calc R . .
C17 C 0.8578(3) 0.0279(3) 0.78152(10) 0.0556(7) Uani 1 d . . .
H17A H 0.8614 0.0178 0.7488 0.083 Uiso 1 calc R . .
H17B H 0.9449 -0.0031 0.7981 0.083 Uiso 1 calc R . .
H17C H 0.8487 0.1116 0.7884 0.083 Uiso 1 calc R . .
C18 C 0.7394(3) -0.1709(3) 0.78841(9) 0.0522(7) Uani 1 d . . .
H18A H 0.6563 -0.2094 0.7986 0.078 Uiso 1 calc R . .
H18B H 0.8255 -0.2015 0.8057 0.078 Uiso 1 calc R . .
H18C H 0.7426 -0.1866 0.7560 0.078 Uiso 1 calc R . .
C19 C 0.6437(3) 0.2541(2) 0.84160(7) 0.0463(6) Uani 1 d . . .
C20 C 0.3930(3) 0.0013(2) 0.86689(6) 0.0349(5) Uani 1 d . . .
C21 C 0.2458(3) 0.0106(3) 0.86875(8) 0.0473(6) Uani 1 d . . .
H21 H 0.2011 0.0843 0.8623 0.057 Uiso 1 calc R . .
C22 C 0.1624(3) -0.0860(3) 0.87992(9) 0.0591(8) Uani 1 d . . .
H22 H 0.0637 -0.0759 0.8813 0.071 Uiso 1 calc R . .
C23 C 0.2242(4) -0.1958(3) 0.88897(8) 0.0572(8) Uani 1 d . . .
H23 H 0.1685 -0.2609 0.8963 0.069 Uiso 1 calc R . .
C24 C 0.3682(4) -0.2079(3) 0.88700(8) 0.0538(7) Uani 1 d . . .
H24 H 0.4118 -0.2822 0.8930 0.065 Uiso 1 calc R . .
C25 C 0.4507(3) -0.1117(2) 0.87621(8) 0.0447(6) Uani 1 d . . .
H25 H 0.5493 -0.1230 0.8751 0.054 Uiso 1 calc R . .
N1 N 0.4334(3) 0.2690(2) 0.93033(6) 0.0475(5) Uani 1 d . . .
N2 N 0.6114(3) 0.1564(2) 0.95205(6) 0.0453(5) Uani 1 d . . .
N3 N 0.5972(2) 0.01099(17) 0.77165(6) 0.0332(4) Uani 1 d . . .
N4 N 0.4083(2) 0.11640(17) 0.75653(6) 0.0322(4) Uani 1 d . . .
N5 N 0.7230(4) 0.3272(3) 0.83457(9) 0.0796(10) Uani 1 d . . .
C27 C 0.1503(12) 0.3318(11) 0.0925(4) 0.194(5) Uani 1 d . . .
C29 C 0.2763(13) 0.4292(7) 0.0441(3) 0.166(4) Uani 1 d . . .
C28 C 0.1704(14) 0.4534(13) 0.0302(3) 0.098(4) Uani 0.50 d P A 1
C26 C 0.0816(18) 0.3730(17) 0.0460(5) 0.169(8) Uani 0.50 d P A 1
O1 O 0.2595(16) 0.3972(10) 0.1042(4) 0.167(5) Uani 0.50 d P A 1
C30 C 0.236(4) 0.3223(14) 0.0666(9) 0.224(15) Uani 0.50 d P A 2
C31 C 0.0964(15) 0.4665(13) 0.0881(4) 0.123(4) Uani 0.50 d P A 2
O2 O 0.2117(13) 0.5117(6) 0.0613(2) 0.135(3) Uani 0.50 d P A 2
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'
Ni Ni 0.3393 1.1124 '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'
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
C19 Ni C1 89.94(10) . . ?
C19 Ni C10 90.15(10) . . ?
C1 Ni C10 177.66(10) . . ?
C19 Ni C20 177.27(12) . . ?
C1 Ni C20 89.90(9) . . ?
C10 Ni C20 90.12(9) . . ?
N1 C1 N2 104.76(19) . . ?
N1 C1 Ni 126.73(17) . . ?
N2 C1 Ni 128.3(2) . . ?
C3 C2 N1 106.7(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.4(2) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
N1 C4 C5 109.8(3) . . ?
N1 C4 C6 110.4(3) . . ?
C5 C4 C6 113.7(4) . . ?
N1 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
C6 C4 H4 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 110.4(3) . . ?
N2 C7 C9 111.0(3) . . ?
C8 C7 C9 112.3(3) . . ?
N2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 104.93(17) . . ?
N3 C10 Ni 128.90(15) . . ?
N4 C10 Ni 126.02(17) . . ?
C12 C11 N4 107.95(19) . . ?
C12 C11 H11 126.0 . . ?
N4 C11 H11 126.0 . . ?
C11 C12 N3 106.1(2) . . ?
C11 C12 H12 127.0 . . ?
N3 C12 H12 127.0 . . ?
N4 C13 C15 111.2(2) . . ?
N4 C13 C14 110.8(2) . . ?
C15 C13 C14 111.2(2) . . ?
N4 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C18 111.4(2) . . ?
N3 C16 C17 109.2(2) . . ?
C18 C16 C17 112.7(2) . . ?
N3 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 Ni 178.8(3) . . ?
C21 C20 C25 115.2(2) . . ?
C21 C20 Ni 124.66(19) . . ?
C25 C20 Ni 120.1(2) . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 122.7(3) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C4 123.7(2) . . ?
C2 N1 C4 125.1(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C7 124.1(2) . . ?
C3 N2 C7 125.7(2) . . ?
C10 N3 C12 111.36(18) . . ?
C10 N3 C16 123.93(17) . . ?
C12 N3 C16 124.28(19) . . ?
C10 N4 C11 109.6(2) . . ?
C10 N4 C13 123.32(18) . . ?
C11 N4 C13 126.81(18) . . ?
C30 C27 O1 68.7(17) . . ?
C30 C27 C26 72.6(18) . . ?
O1 C27 C26 108.3(8) . . ?
C30 C27 C31 105.6(10) . . ?
O1 C27 C31 73.4(11) . . ?
C26 C27 C31 62.4(10) . . ?
C28 C29 O2 59.3(9) . . ?
C28 C29 C30 96.3(18) . . ?
O2 C29 C30 106.0(8) . . ?
C28 C29 O1 104.1(10) . . ?
O2 C29 O1 70.1(7) . . ?
C30 C29 O1 48.6(10) . . ?
C28 C29 C26 41.7(9) . . ?
O2 C29 C26 74.3(10) . . ?
C30 C29 C26 54.7(13) . . ?
O1 C29 C26 74.1(6) . . ?
C29 C28 C26 106.4(13) . . ?
C28 C26 C27 107.2(8) . . ?
C28 C26 C29 31.9(6) . . ?
C27 C26 C29 79.4(7) . . ?
C27 O1 C29 90.4(8) . . ?
C27 C30 C29 116.9(12) . . ?
O2 C31 C27 97.1(8) . . ?
C29 O2 C31 111.8(8) . . ?
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
Ni C19 1.895(3) . ?
Ni C1 1.899(2) . ?
Ni C10 1.902(2) . ?
Ni C20 1.928(2) . ?
C1 N1 1.343(3) . ?
C1 N2 1.359(3) . ?
C2 C3 1.325(5) . ?
C2 N1 1.392(3) . ?
C2 H2 0.9400 . ?
C3 N2 1.393(4) . ?
C3 H3 0.9400 . ?
C4 N1 1.474(4) . ?
C4 C5 1.510(6) . ?
C4 C6 1.511(6) . ?
C4 H4 0.9900 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 N2 1.455(4) . ?
C7 C8 1.504(6) . ?
C7 C9 1.510(5) . ?
C7 H7 0.9900 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 N3 1.338(3) . ?
C10 N4 1.363(3) . ?
C11 C12 1.326(4) . ?
C11 N4 1.391(3) . ?
C11 H11 0.9400 . ?
C12 N3 1.396(3) . ?
C12 H12 0.9400 . ?
C13 N4 1.466(3) . ?
C13 C15 1.506(4) . ?
C13 C14 1.506(4) . ?
C13 H13 0.9900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 N3 1.479(3) . ?
C16 C18 1.507(4) . ?
C16 C17 1.518(4) . ?
C16 H16 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 N5 1.144(4) . ?
C20 C21 1.395(4) . ?
C20 C25 1.398(4) . ?
C21 C22 1.402(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C27 C30 1.176(18) . ?
C27 O1 1.279(12) . ?
C27 C26 1.518(14) . ?
C27 C31 1.601(17) . ?
C29 C28 1.070(13) . ?
C29 O2 1.246(10) . ?
C29 C30 1.441(19) . ?
C29 O1 1.823(14) . ?
C29 C26 1.944(18) . ?
C28 C26 1.349(18) . ?
C31 O2 1.499(16) . ?
