#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306620.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_4306620
loop_
_publ_author_name
'Marie M. Melzer'
'Sarah Jarchow-Choy'
'Elzbieta Kogut'
'Timothy H. Warren'
_publ_contact_author             'Timothy H. Warren'
_publ_contact_author_email       thw@georgetown.edu
_publ_section_title
;
Reductive Cleavage of O-, S-, and N-Organonitroso Compounds by Nickel(I)
β-Diketiminates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10187
_journal_page_last               10189
_journal_paper_doi               10.1021/ic8014332
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C35 H39 N3 Ni'
_chemical_formula_sum            'C35 H39 N3 Ni'
_chemical_formula_weight         560.40
_chemical_name_common            Me3NNNiNPh2_cmpd5
_chemical_name_systematic
; 
 ? 
;
_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                 91.421(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.144(2)
_cell_length_b                   16.469(4)
_cell_length_c                   16.532(4)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.915
_cell_measurement_theta_min      4.415
_cell_volume                     3033.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART platform CCDm Bruker'
_diffrn_measurement_method       'omega scans'
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25619
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4793
_reflns_number_total             6619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014332_si_004.cif
_cod_data_source_block           Me3NNNiNPh2_cmpd5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3033.2(11)
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4306620
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.510070(19) 0.648690(14) 0.329859(14) 0.02388(8) Uani 1 1 d . . .
N3 N 0.63977(13) 0.68546(9) 0.27565(9) 0.0248(3) Uani 1 1 d . . .
N2 N 0.39993(12) 0.56696(9) 0.33621(9) 0.0244(3) Uani 1 1 d . . .
N1 N 0.44554(13) 0.70814(9) 0.41178(9) 0.0248(3) Uani 1 1 d . . .
C7 C 0.43090(18) 0.84861(11) 0.36568(12) 0.0314(4) Uani 1 1 d . . .
C33 C 1.00139(19) 0.64690(13) 0.34681(15) 0.0455(6) Uani 1 1 d . . .
H33 H 1.0824 0.6390 0.3644 0.055 Uiso 1 1 calc R . .
C15 C 0.45859(18) 0.42799(12) 0.12643(13) 0.0371(5) Uani 1 1 d . . .
C1 C 0.35903(16) 0.68440(11) 0.46101(11) 0.0260(4) Uani 1 1 d . . .
C3 C 0.32024(15) 0.55344(11) 0.39316(11) 0.0260(4) Uani 1 1 d . . .
C14 C 0.51913(18) 0.41142(12) 0.19780(14) 0.0385(5) Uani 1 1 d . . .
H14 H 0.5778 0.3696 0.1984 0.046 Uiso 1 1 calc R . .
C12 C 0.41318(15) 0.51594(11) 0.26694(11) 0.0242(4) Uani 1 1 d . . .
C17 C 0.34885(16) 0.53403(11) 0.19517(11) 0.0281(4) Uani 1 1 d . . .
C30 C 0.76123(16) 0.67421(11) 0.29799(11) 0.0251(4) Uani 1 1 d . . .
C10 C 0.63373(19) 0.88980(13) 0.45788(13) 0.0397(5) Uani 1 1 d . . .
H10 H 0.7040 0.9036 0.4886 0.048 Uiso 1 1 calc R . .
C24 C 0.61122(15) 0.74720(11) 0.21827(11) 0.0255(4) Uani 1 1 d . . .
C25 C 0.54206(16) 0.72847(13) 0.14978(11) 0.0324(4) Uani 1 1 d . . .
H25 H 0.5196 0.6738 0.1393 0.039 Uiso 1 1 calc R . .
C27 C 0.53860(18) 0.86908(14) 0.11070(13) 0.0396(5) Uani 1 1 d . . .
H27 H 0.5146 0.9105 0.0738 0.047 Uiso 1 1 calc R . .
C13 C 0.49860(16) 0.45316(11) 0.26947(12) 0.0310(4) Uani 1 1 d . . .
C31 C 0.79066(19) 0.62527(13) 0.36467(12) 0.0364(5) Uani 1 1 d . . .
H31 H 0.7283 0.6004 0.3940 0.044 Uiso 1 1 calc R . .
C21 C 0.25689(18) 0.60145(12) 0.19337(13) 0.0370(5) Uani 1 1 d . . .
H21A H 0.2132 0.6010 0.1412 0.055 Uiso 1 1 calc R . .
H21B H 0.2975 0.6538 0.2006 0.055 Uiso 1 1 calc R . .
H21C H 0.2003 0.5933 0.2371 0.055 Uiso 1 1 calc R . .
C11 C 0.59047(17) 0.81066(12) 0.46176(11) 0.0313(4) Uani 1 1 d . . .
C29 C 0.64335(16) 0.82831(11) 0.23247(12) 0.0287(4) Uani 1 1 d . . .
H29 H 0.6905 0.8421 0.2791 0.034 Uiso 1 1 calc R . .
C6 C 0.48889(16) 0.79049(11) 0.41447(11) 0.0268(4) Uani 1 1 d . . .
C2 C 0.30334(15) 0.60917(12) 0.45510(11) 0.0281(4) Uani 1 1 d . . .
H2 H 0.2497 0.5946 0.4964 0.034 Uiso 1 1 calc R . .
C32 C 0.9086(2) 0.61240(14) 0.38871(14) 0.0439(5) Uani 1 1 d . . .
H32 H 0.9261 0.5794 0.4346 0.053 Uiso 1 1 calc R . .
C16 C 0.37218(18) 0.48920(12) 0.12631(12) 0.0343(5) Uani 1 1 d . . .
H16 H 0.3281 0.5005 0.0777 0.041 Uiso 1 1 calc R . .
C4 C 0.31847(18) 0.74301(13) 0.52578(12) 0.0372(5) Uani 1 1 d . . .
H4A H 0.3883 0.7614 0.5580 0.056 Uiso 1 1 calc R . .
H4B H 0.2619 0.7155 0.5611 0.056 Uiso 1 1 calc R . .
H4C H 0.2790 0.7899 0.5001 0.056 Uiso 1 1 calc R . .
C5 C 0.24426(18) 0.47738(12) 0.38925(13) 0.0379(5) Uani 1 1 d . . .
H5A H 0.1871 0.4811 0.3434 0.057 Uiso 1 1 calc R . .
H5B H 0.2003 0.4717 0.4395 0.057 Uiso 1 1 calc R . .
H5C H 0.2962 0.4300 0.3823 0.057 Uiso 1 1 calc R . .
C18 C 0.32510(19) 0.82624(13) 0.31168(13) 0.0407(5) Uani 1 1 d . . .
H18A H 0.2873 0.8758 0.2903 0.061 Uiso 1 1 calc R . .
H18B H 0.2667 0.7956 0.3429 0.061 Uiso 1 1 calc R . .
H18C H 0.3525 0.7928 0.2667 0.061 Uiso 1 1 calc R . .
C35 C 0.85624(16) 0.70659(12) 0.25477(12) 0.0322(4) Uani 1 1 d . . .
H35 H 0.8397 0.7385 0.2079 0.039 Uiso 1 1 calc R . .
C28 C 0.60667(18) 0.88835(13) 0.17881(13) 0.0363(5) Uani 1 1 d . . .
H28 H 0.6285 0.9432 0.1890 0.044 Uiso 1 1 calc R . .
C19 C 0.65148(19) 0.74886(13) 0.51639(13) 0.0420(5) Uani 1 1 d . . .
H19A H 0.6069 0.7437 0.5665 0.063 Uiso 1 1 calc R . .
H19B H 0.7337 0.7666 0.5293 0.063 Uiso 1 1 calc R . .
H19C H 0.6534 0.6962 0.4889 0.063 Uiso 1 1 calc R . .
C8 C 0.4761(2) 0.92729(12) 0.36612(12) 0.0403(5) Uani 1 1 d . . .
H8 H 0.4356 0.9676 0.3346 0.048 Uiso 1 1 calc R . .
C34 C 0.97492(18) 0.69271(13) 0.27951(14) 0.0432(5) Uani 1 1 d . . .
H34 H 1.0383 0.7153 0.2494 0.052 Uiso 1 1 calc R . .
C9 C 0.5779(2) 0.94921(12) 0.41081(13) 0.0427(5) Uani 1 1 d . . .
C26 C 0.50542(17) 0.78979(15) 0.09621(13) 0.0402(5) Uani 1 1 d . . .
H26 H 0.4575 0.7767 0.0497 0.048 Uiso 1 1 calc R . .
C20 C 0.5648(2) 0.43238(13) 0.34684(14) 0.0454(6) Uani 1 1 d . . .
H20A H 0.6042 0.4811 0.3687 0.068 Uiso 1 1 calc R . .
H20B H 0.6253 0.3908 0.3363 0.068 Uiso 1 1 calc R . .
H20C H 0.5080 0.4116 0.3862 0.068 Uiso 1 1 calc R . .
C23 C 0.4819(2) 0.37989(16) 0.05044(16) 0.0573(7) Uani 1 1 d . . .
H23A H 0.5685 0.3712 0.0456 0.086 Uiso 1 1 calc R . .
H23B H 0.4513 0.4100 0.0032 0.086 Uiso 1 1 calc R . .
H23C H 0.4412 0.3273 0.0533 0.086 Uiso 1 1 calc R . .
C22 C 0.6283(3) 1.03435(14) 0.40817(17) 0.0678(8) Uani 1 1 d . . .
H22A H 0.5867 1.0652 0.3653 0.102 Uiso 1 1 calc R . .
H22B H 0.7142 1.0320 0.3972 0.102 Uiso 1 1 calc R . .
H22C H 0.6166 1.0610 0.4604 0.102 Uiso 1 1 calc R . .
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'
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
N3 Ni1 N2 144.61(7) . . ?
N3 Ni1 N1 121.08(7) . . ?
N2 Ni1 N1 94.28(6) . . ?
C30 N3 C24 117.88(14) . . ?
C30 N3 Ni1 126.64(12) . . ?
C24 N3 Ni1 113.49(11) . . ?
C3 N2 C12 123.55(15) . . ?
C3 N2 Ni1 128.76(13) . . ?
C12 N2 Ni1 107.69(10) . . ?
C1 N1 C6 120.24(15) . . ?
C1 N1 Ni1 126.61(13) . . ?
C6 N1 Ni1 112.86(11) . . ?
C8 C7 C6 118.21(19) . . ?
C8 C7 C18 120.59(19) . . ?
C6 C7 C18 121.17(18) . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C14 C15 C16 118.03(18) . . ?
C14 C15 C23 121.3(2) . . ?
C16 C15 C23 120.7(2) . . ?
N1 C1 C2 123.14(16) . . ?
N1 C1 C4 118.39(16) . . ?
C2 C1 C4 118.46(16) . . ?
N2 C3 C2 121.06(16) . . ?
N2 C3 C5 119.45(17) . . ?
C2 C3 C5 119.47(16) . . ?
C15 C14 C13 123.06(19) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C17 C12 C13 120.86(17) . . ?
C17 C12 N2 119.43(16) . . ?
C13 C12 N2 119.43(16) . . ?
C16 C17 C12 118.61(17) . . ?
C16 C17 C21 121.06(18) . . ?
C12 C17 C21 120.32(17) . . ?
C35 C30 C31 117.21(17) . . ?
C35 C30 N3 123.49(17) . . ?
C31 C30 N3 119.24(16) . . ?
C9 C10 C11 122.4(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C25 C24 C29 118.87(18) . . ?
C25 C24 N3 119.73(17) . . ?
C29 C24 N3 121.20(17) . . ?
C24 C25 C26 120.25(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C14 C13 C12 117.57(18) . . ?
C14 C13 C20 121.66(18) . . ?
C12 C13 C20 120.77(17) . . ?
C32 C31 C30 121.26(19) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C11 C6 118.22(18) . . ?
C10 C11 C19 120.47(18) . . ?
C6 C11 C19 121.31(17) . . ?
C28 C29 C24 120.25(19) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C7 C6 C11 121.00(17) . . ?
C7 C6 N1 118.46(17) . . ?
C11 C6 N1 120.46(16) . . ?
C1 C2 C3 124.90(16) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C17 C16 C15 121.83(19) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C35 C30 120.85(19) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C8 C9 C10 117.68(19) . . ?
C8 C9 C22 121.7(2) . . ?
C10 C9 C22 120.6(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 N3 1.8230(14) . ?
Ni1 N2 1.8264(15) . ?
Ni1 N1 1.8326(15) . ?
N3 C30 1.406(2) . ?
N3 C24 1.421(2) . ?
N2 C3 1.329(2) . ?
N2 C12 1.431(2) . ?
N1 C1 1.336(2) . ?
N1 C6 1.440(2) . ?
C7 C8 1.390(3) . ?
C7 C6 1.400(3) . ?
C7 C18 1.507(3) . ?
C33 C34 1.370(3) . ?
C33 C32 1.382(3) . ?
C33 H33 0.9500 . ?
C15 C14 1.372(3) . ?
C15 C16 1.394(3) . ?
C15 C23 1.513(3) . ?
C1 C2 1.388(3) . ?
C1 C4 1.519(3) . ?
C3 C2 1.391(3) . ?
C3 C5 1.512(3) . ?
C14 C13 1.394(3) . ?
C14 H14 0.9500 . ?
C12 C17 1.403(3) . ?
C12 C13 1.405(2) . ?
C17 C16 1.387(3) . ?
C17 C21 1.511(3) . ?
C30 C35 1.398(2) . ?
C30 C31 1.398(3) . ?
C10 C9 1.388(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C24 C25 1.388(3) . ?
C24 C29 1.401(3) . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C27 C26 1.377(3) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C13 C20 1.500(3) . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 C6 1.400(3) . ?
C11 C19 1.511(3) . ?
C29 C28 1.383(3) . ?
C29 H29 0.9500 . ?
C2 H2 0.9500 . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 C34 1.393(3) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C9 C22 1.511(3) . ?
C26 H26 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
