#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:46:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178963 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/92/4119244.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_4119244
loop_
_publ_author_name
'Eric A. Standley'
'Timothy F. Jamison'
_publ_section_title
;
 Simplifying Nickel(0) Catalysis: An Air-Stable Nickel Precatalyst for the
 Internally Selective Benzylation of Terminal Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1585
_journal_page_last               1592
_journal_paper_doi               10.1021/ja3116718
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C36 H54 Cl2 Ni P2'
_chemical_formula_weight         678.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.7030(10)
_cell_angle_beta                 107.6740(10)
_cell_angle_gamma                91.3780(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4047(5)
_cell_length_b                   10.1216(6)
_cell_length_c                   10.5171(6)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.21
_cell_volume                     868.53(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatech I\mS multilayer optics'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31072
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.3852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                5165
_reflns_number_total             5529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3116718_si_002_1.cif
_cod_data_source_block           x12157
_cod_database_code               4119244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.84997(4) 0.44408(4) 1.09827(4) 0.02215(9) Uani 1 1 d U . .
Ni1 Ni 1.0000 0.5000 1.0000 0.01367(7) Uani 1 2 d SDU . .
P1 P 0.80231(4) 0.47040(4) 0.80053(4) 0.01360(8) Uani 1 1 d DU . .
C11 C 0.74602(17) 0.64748(15) 0.81327(16) 0.0186(3) Uani 1 1 d DU A .
H11 H 0.6506 0.6270 0.7290 0.022 Uiso 1 1 calc R . .
C12 C 0.8615(2) 0.74537(18) 0.7997(2) 0.0274(3) Uani 1 1 d DU . .
H12A H 0.9581 0.7683 0.8815 0.033 Uiso 1 1 calc R A .
H12B H 0.8807 0.6940 0.7067 0.033 Uiso 1 1 calc R . .
C13 C 0.8034(2) 0.88550(18) 0.8031(2) 0.0296(4) Uani 1 1 d DU A .
H13A H 0.8808 0.9490 0.7974 0.036 Uiso 1 1 calc R . .
H13B H 0.7111 0.8629 0.7169 0.036 Uiso 1 1 calc R . .
C14 C 0.7676(2) 0.96466(18) 0.94214(19) 0.0281(3) Uani 1 1 d DU . .
H14A H 0.8620 0.9959 1.0278 0.034 Uiso 1 1 calc R A .
H14B H 0.7254 1.0525 0.9393 0.034 Uiso 1 1 calc R . .
C15 C 0.6552(2) 0.86861(18) 0.9593(2) 0.0301(4) Uani 1 1 d DU A .
H15A H 0.5567 0.8477 0.8803 0.036 Uiso 1 1 calc R . .
H15B H 0.6399 0.9208 1.0542 0.036 Uiso 1 1 calc R . .
C16 C 0.7091(2) 0.72600(17) 0.95330(18) 0.0234(3) Uani 1 1 d DU . .
H16A H 0.6294 0.6630 0.9566 0.028 Uiso 1 1 calc R A .
H16B H 0.8003 0.7458 1.0397 0.028 Uiso 1 1 calc R . .
C21 C 0.6270(3) 0.3656(3) 0.7770(3) 0.01360(8) Uani 0.526(5) 1 d PDU A 1
H21 H 0.6097 0.4059 0.8731 0.016 Uiso 0.526(5) 1 calc PR A 1
C22 C 0.4856(3) 0.3764(4) 0.6612(4) 0.0201(6) Uani 0.526(5) 1 d PDU A 1
H22A H 0.4741 0.4795 0.6871 0.024 Uiso 0.526(5) 1 calc PR A 1
H22B H 0.4987 0.3368 0.5642 0.024 Uiso 0.526(5) 1 calc PR A 1
C23 C 0.3447(5) 0.2930(5) 0.6531(7) 0.0248(9) Uani 0.526(5) 1 d PDU A 1
H23A H 0.3253 0.3407 0.7466 0.030 Uiso 0.526(5) 1 calc PR A 1
H23B H 0.2572 0.2967 0.5740 0.030 Uiso 0.526(5) 1 calc PR A 1
C24 C 0.3574(4) 0.1377(4) 0.6246(4) 0.0227(8) Uani 0.526(5) 1 d PDU A 1
H24A H 0.3574 0.0852 0.5233 0.027 Uiso 0.526(5) 1 calc PR A 1
H24B H 0.2681 0.0922 0.6327 0.027 Uiso 0.526(5) 1 calc PR A 1
C25 C 0.4988(6) 0.1228(5) 0.7301(8) 0.0223(10) Uani 0.526(5) 1 d PDU A 1
H25A H 0.5084 0.0188 0.6991 0.027 Uiso 0.526(5) 1 calc PR A 1
H25B H 0.4895 0.1585 0.8287 0.027 Uiso 0.526(5) 1 calc PR A 1
C26 C 0.6402(5) 0.2055(4) 0.7393(6) 0.0186(18) Uani 0.526(5) 1 d PDU A 1
H26A H 0.6573 0.1619 0.6442 0.022 Uiso 0.526(5) 1 calc PR A 1
H26B H 0.7283 0.1977 0.8152 0.022 Uiso 0.526(5) 1 calc PR A 1
C21A C 0.6242(3) 0.3490(3) 0.7529(2) 0.01360(8) Uani 0.474(5) 1 d PGDU A 2
C22A C 0.4839(3) 0.3943(3) 0.7272(5) 0.0286(9) Uani 0.474(5) 1 d PGDU A 2
H22C H 0.4765 0.4902 0.7345 0.034 Uiso 0.474(5) 1 calc PR A 2
C23A C 0.3545(3) 0.2992(5) 0.6909(5) 0.0311(17) Uani 0.474(5) 1 d PGDU A 2
H23C H 0.2586 0.3301 0.6734 0.037 Uiso 0.474(5) 1 calc PR A 2
C24A C 0.3653(5) 0.1589(4) 0.6803(4) 0.0330(11) Uani 0.474(5) 1 d PGDU A 2
H24C H 0.2768 0.0939 0.6555 0.040 Uiso 0.474(5) 1 calc PR A 2
C25A C 0.5056(6) 0.1136(4) 0.7060(7) 0.0283(18) Uani 0.474(5) 1 d PGDU A 2
H25C H 0.5130 0.0177 0.6987 0.034 Uiso 0.474(5) 1 calc PR A 2
C26A C 0.6351(4) 0.2087(4) 0.7422(6) 0.027(3) Uani 0.474(5) 1 d PGDU A 2
H26C H 0.7310 0.1778 0.7598 0.033 Uiso 0.474(5) 1 calc PR A 2
C31A C 0.8417(4) 0.3996(4) 0.6258(4) 0.01360(8) Uani 0.474(5) 1 d PU A 2
H31A H 0.9232 0.4723 0.6362 0.016 Uiso 0.474(5) 1 calc PR A 2
C32A C 0.9029(8) 0.2551(8) 0.5942(7) 0.0253(19) Uani 0.474(5) 1 d PU A 2
H32A H 0.9948 0.2669 0.6773 0.030 Uiso 0.474(5) 1 calc PR A 2
H32B H 0.8262 0.1802 0.5851 0.030 Uiso 0.474(5) 1 calc PR A 2
C33A C 0.9408(8) 0.2053(7) 0.4553(7) 0.0225(11) Uani 0.474(5) 1 d PU A 2
H33A H 1.0293 0.2722 0.4711 0.027 Uiso 0.474(5) 1 calc PR A 2
H33B H 0.9698 0.1077 0.4337 0.027 Uiso 0.474(5) 1 calc PR A 2
C34A C 0.8129(5) 0.1993(5) 0.3253(4) 0.0183(8) Uani 0.474(5) 1 d PU A 2
H34A H 0.7312 0.1197 0.2981 0.022 Uiso 0.474(5) 1 calc PR A 2
H34B H 0.8491 0.1768 0.2413 0.022 Uiso 0.474(5) 1 calc PR A 2
C35A C 0.7498(8) 0.3391(6) 0.3541(6) 0.0190(9) Uani 0.474(5) 1 d PU A 2
H35A H 0.6609 0.3266 0.2681 0.023 Uiso 0.474(5) 1 calc PR A 2
H35B H 0.8270 0.4162 0.3676 0.023 Uiso 0.474(5) 1 calc PR A 2
C36A C 0.7031(5) 0.3857(5) 0.4904(4) 0.0201(8) Uani 0.474(5) 1 d PU A 2
H36A H 0.6196 0.3130 0.4741 0.024 Uiso 0.474(5) 1 calc PR A 2
H36B H 0.6666 0.4801 0.5093 0.024 Uiso 0.474(5) 1 calc PR A 2
C31 C 0.8253(3) 0.3782(3) 0.6226(3) 0.01360(8) Uani 0.526(5) 1 d PGDU A 1
C32 C 0.9098(5) 0.2657(4) 0.6043(4) 0.0246(18) Uani 0.526(5) 1 d PGDU A 1
H32 H 0.9547 0.2398 0.6836 0.030 Uiso 0.526(5) 1 calc PR A 1
C33 C 0.9285(6) 0.1910(4) 0.4699(5) 0.0239(14) Uani 0.526(5) 1 d PGDU A 1
H33 H 0.9862 0.1141 0.4574 0.029 Uiso 0.526(5) 1 calc PR A 1
C34 C 0.8628(4) 0.2289(4) 0.3539(4) 0.0318(11) Uani 0.526(5) 1 d PGDU A 1
H34 H 0.8756 0.1779 0.2621 0.038 Uiso 0.526(5) 1 calc PR A 1
C35 C 0.7783(5) 0.3414(5) 0.3723(3) 0.0281(15) Uani 0.526(5) 1 d PGDU A 1
H35 H 0.7334 0.3673 0.2930 0.034 Uiso 0.526(5) 1 calc PR A 1
C36 C 0.7596(4) 0.4161(4) 0.5066(3) 0.0220(7) Uani 0.526(5) 1 d PGDU A 1
H36 H 0.7019 0.4930 0.5192 0.026 Uiso 0.526(5) 1 calc PR A 1
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'
P P 0.1023 0.0942 '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
Cl1 Ni1 Cl1 179.999(12) 2_767 .
Cl1 Ni1 P1 90.762(14) 2_767 2_767
Cl1 Ni1 P1 89.238(14) . 2_767
Cl1 Ni1 P1 89.238(14) 2_767 .
Cl1 Ni1 P1 90.762(14) . .
P1 Ni1 P1 180.0 2_767 .
C31 P1 C21 102.25(11) . .
C31 P1 C11 107.74(10) . .
C21 P1 C11 102.79(11) . .
C31 P1 C31A 7.68(13) . .
C21 P1 C31A 109.35(12) . .
C11 P1 C31A 102.72(12) . .
C31 P1 C21A 94.98(8) . .
C21 P1 C21A 7.28(12) . .
C11 P1 C21A 105.61(11) . .
C31A P1 C21A 102.10(12) . .
C31 P1 Ni1 117.13(8) . .
C21 P1 Ni1 115.29(10) . .
C11 P1 Ni1 110.37(5) . .
C31A P1 Ni1 114.90(11) . .
C21A P1 Ni1 119.44(8) . .
C12 C11 C16 110.85(13) . .
C12 C11 P1 113.57(10) . .
C16 C11 P1 111.18(10) . .
C12 C11 H11 107.0 . .
C16 C11 H11 107.0 . .
P1 C11 H11 107.0 . .
C13 C12 C11 110.44(14) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 111.01(14) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C13 111.28(15) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 C16 111.81(14) . .
C14 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C11 110.87(13) . .
C15 C16 H16A 109.5 . .
C11 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C26 C21 C22 109.0(3) . .
C26 C21 P1 111.9(2) . .
C22 C21 P1 113.9(2) . .
C26 C21 H21 107.2 . .
C22 C21 H21 107.2 . .
P1 C21 H21 107.2 . .
C23 C22 C21 110.9(3) . .
C23 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 112.8(3) . .
C24 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
C24 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 C25 112.2(3) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 C26 113.0(4) . .
C24 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
C24 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
C25 C26 C21 111.2(3) . .
C25 C26 H26A 109.4 . .
C21 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C21 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C22A C21A C26A 120.0 . .
C22A C21A P1 122.3(2) . .
C26A C21A P1 117.7(2) . .
C21A C22A C23A 120.0 . .
C21A C22A H22C 120.0 . .
C23A C22A H22C 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23C 120.0 . .
C22A C23A H23C 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24C 120.0 . .
C23A C24A H24C 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25C 120.0 . .
C26A C25A H25C 120.0 . .
C25A C26A C21A 120.0 . .
C25A C26A H26C 120.0 . .
C21A C26A H26C 120.0 . .
C32A C31A C36A 109.9(4) . .
C32A C31A P1 113.2(3) . .
C36A C31A P1 113.4(3) . .
C32A C31A H31A 106.6 . .
C36A C31A H31A 106.6 . .
P1 C31A H31A 106.6 . .
C33A C32A C31A 111.5(4) . .
C33A C32A H32A 109.3 . .
C31A C32A H32A 109.3 . .
C33A C32A H32B 109.3 . .
C31A C32A H32B 109.3 . .
H32A C32A H32B 108.0 . .
C34A C33A C32A 113.4(4) . .
C34A C33A H33A 108.9 . .
C32A C33A H33A 108.9 . .
C34A C33A H33B 108.9 . .
C32A C33A H33B 108.9 . .
H33A C33A H33B 107.7 . .
C33A C34A C35A 112.7(4) . .
C33A C34A H34A 109.1 . .
C35A C34A H34A 109.1 . .
C33A C34A H34B 109.1 . .
C35A C34A H34B 109.1 . .
H34A C34A H34B 107.8 . .
C34A C35A C36A 111.5(4) . .
C34A C35A H35A 109.3 . .
C36A C35A H35A 109.3 . .
C34A C35A H35B 109.3 . .
C36A C35A H35B 109.3 . .
H35A C35A H35B 108.0 . .
C35A C36A C31A 109.7(4) . .
C35A C36A H36A 109.7 . .
C31A C36A H36A 109.7 . .
C35A C36A H36B 109.7 . .
C31A C36A H36B 109.7 . .
H36A C36A H36B 108.2 . .
C32 C31 C36 120.0 . .
C32 C31 P1 118.04(18) . .
C36 C31 P1 121.95(18) . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Ni1 2.1628(4) .
Ni1 Cl1 2.1628(4) 2_767
Ni1 P1 2.2511(4) 2_767
Ni1 P1 2.2511(4) .
P1 C31 1.824(2) .
P1 C21 1.836(3) .
P1 C11 1.8477(14) .
P1 C31A 1.854(3) .
P1 C21A 1.866(3) .
C11 C12 1.527(2) .
C11 C16 1.530(2) .
C11 H11 1.0000 .
C12 C13 1.524(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.517(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.516(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.526(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C26 1.530(4) .
C21 C22 1.546(4) .
C21 H21 1.0000 .
C22 C23 1.515(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.497(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.505(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.511(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C22A H22C 0.9500 .
C23A C24A 1.3900 .
C23A H23C 0.9500 .
C24A C25A 1.3900 .
C24A H24C 0.9500 .
C25A C26A 1.3900 .
C25A H25C 0.9500 .
C26A H26C 0.9500 .
C31A C32A 1.537(5) .
C31A C36A 1.568(5) .
C31A H31A 1.0000 .
C32A C33A 1.507(7) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.501(8) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A C35A 1.505(6) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A C36A 1.530(6) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
