#------------------------------------------------------------------------------
#$Date: 2022-02-04 04:17:45 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244347.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_7244347
loop_
_publ_author_name
'Panigrahi, Dipankar'
'Mondal, Munmun'
'Gupta, Rohit'
'Mani, Ganesan'
_publ_section_title
;
 Four- and five-coordinate nickel(ii) complexes bearing new
 diphosphine--phosphonite and triphosphine--phosphite ligands: catalysts
 for N-alkylation of amines
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4510
_journal_page_last               4520
_journal_paper_doi               10.1039/D1RA08961G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C32 H29 Cl F6 Ni O2 P4'
_chemical_formula_weight         777.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.472(3)
_cell_angle_beta                 94.713(3)
_cell_angle_gamma                115.252(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0853(7)
_cell_length_b                   12.7608(8)
_cell_length_c                   12.9324(7)
_cell_measurement_reflns_used    23584
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.315
_cell_measurement_theta_min      2.944
_cell_volume                     1681.69(18)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6495
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+0.3507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6276
_reflns_number_total             8250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08961g2.cif
_cod_data_source_block           LNiClPF6
_cod_original_cell_volume        1681.68(17)
_cod_database_code               7244347
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.58842(2) 0.25226(2) 0.22682(2) 0.03102(8) Uani 1 1 d . . . . .
P3 P 0.77436(5) 0.27405(5) 0.28903(5) 0.03348(12) Uani 1 1 d . . . . .
P1 P 0.41802(5) 0.27505(5) 0.21716(5) 0.03621(13) Uani 1 1 d . . . . .
Cl1 Cl 0.59683(6) 0.22259(6) 0.05467(5) 0.04774(14) Uani 1 1 d . . . . .
P2 P 0.55973(5) 0.24710(5) 0.38418(5) 0.03724(13) Uani 1 1 d . . . . .
P4 P 0.82477(6) 0.68262(6) 0.41168(6) 0.04797(16) Uani 1 1 d . . . . .
O1 O 0.50262(17) 0.33578(16) 0.43799(14) 0.0468(4) Uani 1 1 d . . . . .
O2 O 0.68607(15) 0.29180(16) 0.47150(14) 0.0465(4) Uani 1 1 d . . . . .
F3 F 0.93869(16) 0.65222(17) 0.42417(17) 0.0744(5) Uani 1 1 d . . . . .
F6 F 0.70972(19) 0.7118(2) 0.40198(19) 0.0927(7) Uani 1 1 d . . . . .
C21 C 0.7722(2) 0.12764(19) 0.27100(19) 0.0370(5) Uani 1 1 d . . . . .
C22 C 0.6895(2) 0.0264(2) 0.1774(2) 0.0425(5) Uani 1 1 d . . . . .
H22 H 0.641936 0.036910 0.124736 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2761(2) 0.1279(2) 0.1687(2) 0.0431(5) Uani 1 1 d . . . . .
F1 F 0.7302(2) 0.54044(19) 0.3682(3) 0.1359(13) Uani 1 1 d . . . . .
C20 C 0.8035(2) 0.3508(2) 0.44019(19) 0.0406(5) Uani 1 1 d . . . . .
H20A H 0.868755 0.341453 0.479305 0.049 Uiso 1 1 calc R U . . .
H20B H 0.830428 0.438526 0.458394 0.049 Uiso 1 1 calc R U . . .
F5 F 0.8249(3) 0.6741(3) 0.2895(2) 0.1275(10) Uani 1 1 d . . . . .
C27 C 0.9110(2) 0.3697(2) 0.2486(2) 0.0421(5) Uani 1 1 d . . . . .
C12 C 0.2844(2) 0.0229(2) 0.1126(2) 0.0523(6) Uani 1 1 d . . . . .
H12 H 0.361920 0.029428 0.101798 0.063 Uiso 1 1 calc R U . . .
F4 F 0.9199(2) 0.8235(2) 0.4514(3) 0.1330(12) Uani 1 1 d . . . . .
C14 C 0.4528(2) 0.0989(2) 0.3878(2) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.39311(19) 0.3677(2) 0.1442(2) 0.0388(5) Uani 1 1 d . . . . .
C23 C 0.6785(3) -0.0897(2) 0.1630(2) 0.0510(6) Uani 1 1 d . . . . .
H23 H 0.623757 -0.157147 0.100368 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8427(2) 0.1102(2) 0.3485(2) 0.0489(6) Uani 1 1 d . . . . .
H26 H 0.898124 0.177032 0.411157 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4287(2) 0.3595(3) 0.3635(2) 0.0500(6) Uani 1 1 d . . . . .
H13A H 0.466999 0.447648 0.377227 0.060 Uiso 1 1 calc R U . . .
H13B H 0.344875 0.333229 0.376835 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8306(3) -0.0062(2) 0.3327(2) 0.0551(7) Uani 1 1 d . . . . .
H25 H 0.878558 -0.017342 0.384503 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4684(2) 0.4945(2) 0.1828(3) 0.0558(7) Uani 1 1 d . . . . .
H6 H 0.533427 0.532357 0.246002 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7480(3) -0.1056(2) 0.2408(2) 0.0526(6) Uani 1 1 d . . . . .
H24 H 0.739134 -0.184011 0.231333 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2993(2) 0.3132(2) 0.0481(2) 0.0470(6) Uani 1 1 d . . . . .
H2 H 0.248132 0.227877 0.020437 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2815(3) 0.3854(3) -0.0068(3) 0.0599(7) Uani 1 1 d . . . . .
H3 H 0.218802 0.348240 -0.071593 0.072 Uiso 1 1 calc R U . . .
F2 F 0.8262(3) 0.6961(4) 0.5353(2) 0.1504(14) Uani 1 1 d . . . . .
C4 C 0.3554(3) 0.5107(3) 0.0335(3) 0.0660(8) Uani 1 1 d . . . . .
H4 H 0.342729 0.558776 -0.003651 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4477(3) 0.5656(3) 0.1281(3) 0.0670(9) Uani 1 1 d . . . . .
H5 H 0.497115 0.651203 0.155982 0.080 Uiso 1 1 calc R U . . .
C32 C 0.9037(3) 0.4459(3) 0.1945(3) 0.0623(8) Uani 1 1 d . . . . .
H32 H 0.828082 0.446945 0.177065 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3354(3) 0.0776(3) 0.4075(3) 0.0600(7) Uani 1 1 d . . . . .
H15 H 0.316181 0.142642 0.428956 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1602(3) 0.1176(3) 0.1845(3) 0.0682(9) Uani 1 1 d . . . . .
H8 H 0.153208 0.187483 0.222083 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4820(3) 0.0029(3) 0.3593(3) 0.0605(7) Uani 1 1 d . . . . .
H19 H 0.561273 0.017296 0.347439 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3934(4) -0.1146(3) 0.3483(3) 0.0759(10) Uani 1 1 d . . . . .
H18 H 0.413198 -0.179458 0.329540 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2752(4) -0.1364(3) 0.3652(3) 0.0782(11) Uani 1 1 d . . . . .
H17 H 0.214903 -0.216145 0.355952 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2470(3) -0.0411(3) 0.3952(3) 0.0737(10) Uani 1 1 d . . . . .
H16 H 0.167781 -0.055822 0.407502 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1780(3) -0.0923(3) 0.0720(3) 0.0781(10) Uani 1 1 d . . . . .
H11 H 0.184193 -0.162551 0.033978 0.094 Uiso 1 1 calc R U . . .
C28 C 1.0247(3) 0.3716(3) 0.2764(4) 0.0802(11) Uani 1 1 d . . . . .
H28 H 1.030586 0.320217 0.312826 0.096 Uiso 1 1 calc R U . . .
C31 C 1.0094(4) 0.5210(3) 0.1661(4) 0.0865(12) Uani 1 1 d . . . . .
H31 H 1.004094 0.571293 0.128156 0.104 Uiso 1 1 calc R U . . .
C9 C 0.0551(3) 0.0018(4) 0.1437(4) 0.0936(13) Uani 1 1 d . . . . .
H9 H -0.022856 -0.005673 0.153870 0.112 Uiso 1 1 calc R U . . .
C10 C 0.0647(3) -0.1019(4) 0.0882(4) 0.0990(14) Uani 1 1 d . . . . .
H10 H -0.006468 -0.179075 0.061670 0.119 Uiso 1 1 calc R U . . .
C30 C 1.1210(4) 0.5219(3) 0.1932(4) 0.0958(15) Uani 1 1 d . . . . .
H30 H 1.191257 0.571681 0.172867 0.115 Uiso 1 1 calc R U . . .
C29 C 1.1301(3) 0.4500(4) 0.2500(5) 0.1077(17) Uani 1 1 d . . . . .
H29 H 1.207393 0.453485 0.271293 0.129 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
P2 Ni1 Cl1 169.90(3) . . ?
P2 Ni1 P3 84.47(2) . . ?
Cl1 Ni1 P3 97.86(3) . . ?
P2 Ni1 P1 82.60(3) . . ?
Cl1 Ni1 P1 97.14(3) . . ?
P3 Ni1 P1 161.67(3) . . ?
C21 P3 C27 108.51(11) . . ?
C21 P3 C20 105.54(11) . . ?
C27 P3 C20 105.62(11) . . ?
C21 P3 Ni1 112.54(7) . . ?
C27 P3 Ni1 120.48(9) . . ?
C20 P3 Ni1 102.74(8) . . ?
C1 P1 C7 106.53(11) . . ?
C1 P1 C13 103.22(12) . . ?
C7 P1 C13 108.53(12) . . ?
C1 P1 Ni1 122.15(7) . . ?
C7 P1 Ni1 112.00(9) . . ?
C13 P1 Ni1 103.39(8) . . ?
O1 P2 O2 105.76(10) . . ?
O1 P2 C14 104.45(11) . . ?
O2 P2 C14 105.02(10) . . ?
O1 P2 Ni1 111.38(7) . . ?
O2 P2 Ni1 113.28(7) . . ?
C14 P2 Ni1 116.04(8) . . ?
F5 P4 F2 178.0(2) . . ?
F5 P4 F4 89.59(19) . . ?
F2 P4 F4 88.6(2) . . ?
F5 P4 F1 88.72(19) . . ?
F2 P4 F1 93.1(2) . . ?
F4 P4 F1 178.2(2) . . ?
F5 P4 F3 93.18(13) . . ?
F2 P4 F3 87.58(13) . . ?
F4 P4 F3 89.91(12) . . ?
F1 P4 F3 89.62(11) . . ?
F5 P4 F6 88.30(14) . . ?
F2 P4 F6 90.96(14) . . ?
F4 P4 F6 90.68(13) . . ?
F1 P4 F6 89.83(12) . . ?
F3 P4 F6 178.42(13) . . ?
C13 O1 P2 117.35(15) . . ?
C20 O2 P2 116.95(14) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P3 123.19(17) . . ?
C22 C21 P3 117.49(17) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 P1 118.10(18) . . ?
C8 C7 P1 122.4(2) . . ?
O2 C20 P3 106.95(14) . . ?
O2 C20 H20A 110.3 . . ?
P3 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
P3 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 P3 120.0(2) . . ?
C28 C27 P3 120.5(2) . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 P2 119.9(2) . . ?
C15 C14 P2 119.9(2) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 P1 120.46(19) . . ?
C2 C1 P1 120.93(18) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C13 P1 110.58(16) . . ?
O1 C13 H13A 109.5 . . ?
P1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C14 C19 C18 119.8(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
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 P2 2.1067(7) . ?
Ni1 Cl1 2.1685(7) . ?
Ni1 P3 2.1949(6) . ?
Ni1 P1 2.1978(6) . ?
P3 C21 1.804(2) . ?
P3 C27 1.810(2) . ?
P3 C20 1.847(2) . ?
P1 C1 1.807(2) . ?
P1 C7 1.808(2) . ?
P1 C13 1.855(3) . ?
P2 O1 1.5937(18) . ?
P2 O2 1.5938(17) . ?
P2 C14 1.795(2) . ?
P4 F5 1.553(3) . ?
P4 F2 1.556(2) . ?
P4 F4 1.560(2) . ?
P4 F1 1.569(2) . ?
P4 F3 1.5895(18) . ?
P4 F6 1.5898(19) . ?
O1 C13 1.439(3) . ?
O2 C20 1.450(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C7 C12 1.381(4) . ?
C7 C8 1.387(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C27 C32 1.375(4) . ?
C27 C28 1.380(4) . ?
C12 C11 1.389(4) . ?
C12 H12 0.9300 . ?
C14 C19 1.377(4) . ?
C14 C15 1.386(4) . ?
C1 C6 1.381(3) . ?
C1 C2 1.385(3) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C26 C25 1.381(3) . ?
C26 H26 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C25 C24 1.374(4) . ?
C25 H25 0.9300 . ?
C6 C5 1.384(4) . ?
C6 H6 0.9300 . ?
C24 H24 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C32 C31 1.385(4) . ?
C32 H32 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C19 C18 1.378(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.384(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.361(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C11 C10 1.361(5) . ?
C11 H11 0.9300 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C31 C30 1.360(6) . ?
C31 H31 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C30 C29 1.360(6) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
