#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:58:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178675 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/86/4078632.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_4078632
loop_
_publ_author_name
'Suess, Daniel L. M.'
'Peters, Jonas C.'
_publ_section_title
;
 Late-Metal Diphosphinosulfinyl S(O)P2Pincer-type Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5213
_journal_paper_doi               10.1021/om3001229
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C39 H31 Cl F6 Ni O P3 S'
_chemical_formula_weight         848.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.0510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3638(2)
_cell_length_b                   15.4106(2)
_cell_length_c                   18.3533(2)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.25
_cell_measurement_theta_min      3.44
_cell_volume                     3632.41(8)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68984
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.5650
_exptl_absorpt_correction_T_min  0.4631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0342
_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)+(0.0434P)²+5.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5765
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3001229_si_002.cif
_cod_data_source_block           '[(SOP2)NiCl][PF6]'
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3632.40(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.20499(3) 0.59534(2) 0.220461(19) 0.01594(10) Uani 1 1 d U
P2 P 0.15375(4) 0.69589(3) 0.28617(3) 0.01786(12) Uani 1 1 d U
P3 P 0.45043(5) 0.35740(4) 0.62290(3) 0.02459(14) Uani 1 1 d U
Cl1 Cl 0.18334(4) 0.67759(3) 0.12355(3) 0.02509(13) Uani 1 1 d U
S1 S 0.21419(4) 0.51062(3) 0.31160(3) 0.01628(12) Uani 1 1 d U
P1 P 0.27636(4) 0.49273(3) 0.16894(3) 0.01745(12) Uani 1 1 d U
O1 O 0.12294(12) 0.45627(11) 0.30807(10) 0.0300(4) Uani 1 1 d U
F6 F 0.33765(12) 0.35745(11) 0.56214(9) 0.0435(4) Uani 1 1 d U
F5 F 0.56307(11) 0.35731(9) 0.68399(8) 0.0331(3) Uani 1 1 d U
F4 F 0.43422(12) 0.45595(9) 0.64445(9) 0.0383(4) Uani 1 1 d U
F3 F 0.39838(12) 0.32582(10) 0.68694(8) 0.0361(3) Uani 1 1 d U
F2 F 0.46672(14) 0.25786(10) 0.60320(9) 0.0444(4) Uani 1 1 d U
C8 C 0.28854(18) 0.82650(15) 0.27096(15) 0.0299(5) Uani 1 1 d U
H8 H 0.3370 0.7809 0.2726 0.036 Uiso 1 1 calc R
C36 C 0.07938(18) 0.43414(16) 0.09297(13) 0.0267(5) Uani 1 1 d U
H36 H 0.0551 0.4826 0.1152 0.032 Uiso 1 1 calc R
C21 C 0.42516(16) 0.36792(14) 0.24640(12) 0.0191(4) Uani 1 1 d U
H21 H 0.4434 0.3591 0.2005 0.023 Uiso 1 1 calc R
F1 F 0.50183(14) 0.38901(12) 0.55928(9) 0.0501(4) Uani 1 1 d U
C4 C -0.20176(18) 0.70969(16) 0.23648(15) 0.0310(5) Uani 1 1 d U
H4 H -0.2752 0.7153 0.2257 0.037 Uiso 1 1 calc R
C13 C 0.21343(16) 0.66306(14) 0.38355(12) 0.0202(4) Uani 1 1 d U
C14 C 0.23297(18) 0.71951(16) 0.44501(14) 0.0282(5) Uani 1 1 d U
C31 C 0.18557(18) 0.41906(14) 0.10739(12) 0.0226(5) Uani 1 1 d U
C15 C 0.2787(2) 0.6884(2) 0.51695(15) 0.0417(7) Uani 1 1 d U
H15 H 0.2960 0.7273 0.5587 0.050 Uiso 1 1 calc R
C18 C 0.24127(18) 0.57629(15) 0.39608(13) 0.0247(5) Uani 1 1 d U
H18 H 0.2340 0.5387 0.3539 0.030 Uiso 1 1 calc R
C5 C -0.14320(19) 0.69324(17) 0.30863(15) 0.0330(6) Uani 1 1 d U
H5 H -0.1766 0.6855 0.3477 0.040 Uiso 1 1 calc R
C19 C 0.32368(16) 0.44028(13) 0.31771(12) 0.0183(4) Uani 1 1 d U
C25 C 0.36312(18) 0.52977(14) 0.11501(12) 0.0212(4) Uani 1 1 d U
C35 C 0.0088(2) 0.37805(17) 0.04581(15) 0.0335(6) Uani 1 1 d U
H35 H -0.0638 0.3885 0.0353 0.040 Uiso 1 1 calc R
C17 C 0.2791(3) 0.5437(2) 0.46812(16) 0.0605(11) Uani 1 1 d U
H17 H 0.2911 0.4832 0.4763 0.073 Uiso 1 1 calc R
C12 C 0.1195(2) 0.87522(16) 0.27598(17) 0.0348(6) Uani 1 1 d U
H12 H 0.0518 0.8630 0.2804 0.042 Uiso 1 1 calc R
C1 C 0.01336(17) 0.69709(14) 0.26902(13) 0.0210(4) Uani 1 1 d U
C30 C 0.46212(19) 0.56043(15) 0.15200(14) 0.0257(5) Uani 1 1 d U
H30 H 0.4886 0.5552 0.2055 0.031 Uiso 1 1 calc R
C3 C -0.1540(2) 0.7182(2) 0.17897(17) 0.0454(7) Uani 1 1 d U
H3 H -0.1948 0.7289 0.1285 0.054 Uiso 1 1 calc R
C7 C 0.18974(17) 0.80810(14) 0.27759(13) 0.0218(5) Uani 1 1 d U
C22 C 0.47315(18) 0.31963(14) 0.31018(13) 0.0238(5) Uani 1 1 d U
H22 H 0.5246 0.2780 0.3079 0.029 Uiso 1 1 calc R
C6 C -0.03506(18) 0.68756(16) 0.32599(14) 0.0278(5) Uani 1 1 d U
H6 H 0.0051 0.6772 0.3767 0.033 Uiso 1 1 calc R
C20 C 0.35012(16) 0.42947(13) 0.24972(12) 0.0175(4) Uani 1 1 d U
C33 C 0.1499(2) 0.29207(17) 0.02823(14) 0.0348(6) Uani 1 1 d U
H33 H 0.1736 0.2432 0.0062 0.042 Uiso 1 1 calc R
C34 C 0.0442(2) 0.30715(17) 0.01421(15) 0.0360(6) Uani 1 1 d U
H34 H -0.0043 0.2685 -0.0173 0.043 Uiso 1 1 calc R
C24 C 0.3700(2) 0.39117(17) 0.38089(14) 0.0342(6) Uani 1 1 d U
H24 H 0.3499 0.3979 0.4263 0.041 Uiso 1 1 calc R
C9 C 0.3163(2) 0.91154(16) 0.26190(17) 0.0369(6) Uani 1 1 d U
H9 H 0.3835 0.9242 0.2567 0.044 Uiso 1 1 calc R
C16 C 0.2993(3) 0.6013(2) 0.52867(16) 0.0664(12) Uani 1 1 d U
H16 H 0.3277 0.5802 0.5788 0.080 Uiso 1 1 calc R
C29 C 0.5217(2) 0.59884(16) 0.10971(16) 0.0332(6) Uani 1 1 d U
H29 H 0.5897 0.6192 0.1344 0.040 Uiso 1 1 calc R
C32 C 0.2212(2) 0.34798(15) 0.07435(13) 0.0281(5) Uani 1 1 d U
H32 H 0.2938 0.3381 0.0834 0.034 Uiso 1 1 calc R
C23 C 0.4465(2) 0.33168(18) 0.37704(14) 0.0364(6) Uani 1 1 d U
H23 H 0.4808 0.2990 0.4207 0.044 Uiso 1 1 calc R
C11 C 0.1492(2) 0.96032(17) 0.26788(19) 0.0433(7) Uani 1 1 d U
H11 H 0.1019 1.0065 0.2675 0.052 Uiso 1 1 calc R
C10 C 0.2467(2) 0.97795(16) 0.26041(17) 0.0379(6) Uani 1 1 d U
H10 H 0.2662 1.0362 0.2542 0.046 Uiso 1 1 calc R
C26 C 0.32450(19) 0.53820(16) 0.03637(13) 0.0269(5) Uani 1 1 d U
H26 H 0.2570 0.5171 0.0112 0.032 Uiso 1 1 calc R
C28 C 0.4829(2) 0.60776(16) 0.03188(16) 0.0351(6) Uani 1 1 d U
H28 H 0.5240 0.6349 0.0037 0.042 Uiso 1 1 calc R
C27 C 0.3847(2) 0.57736(16) -0.00492(14) 0.0323(6) Uani 1 1 d U
H27 H 0.3584 0.5833 -0.0583 0.039 Uiso 1 1 calc R
C2 C -0.0468(2) 0.7111(2) 0.19481(16) 0.0405(7) Uani 1 1 d U
H2 H -0.0142 0.7159 0.1551 0.049 Uiso 1 1 calc R
C101 C -0.0548(6) 0.5117(3) 0.4374(4) 0.126(2) Uani 1 1 d DU
H101 H -0.1034 0.5237 0.3899 0.151 Uiso 1 1 calc R
C102 C -0.0199(9) 0.5784(5) 0.4877(3) 0.188(5) Uani 1 1 d DU
H102 H -0.0337 0.6355 0.4680 0.226 Uiso 1 1 calc R
C103 C -0.0203(10) 0.4267(5) 0.4546(7) 0.207(5) Uani 1 1 d DU
H103 H -0.0315 0.3802 0.4192 0.249 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
S1 Ni1 Cl1 175.39(3) . .
S1 Ni1 P2 87.68(2) . .
Cl1 Ni1 P2 92.74(2) . .
S1 Ni1 P1 87.62(2) . .
Cl1 Ni1 P1 92.51(2) . .
P2 Ni1 P1 171.62(3) . .
C7 P2 C1 105.16(10) . .
C7 P2 C13 107.23(10) . .
C1 P2 C13 108.98(10) . .
C7 P2 Ni1 119.79(8) . .
C1 P2 Ni1 112.21(7) . .
C13 P2 Ni1 103.07(7) . .
F1 P3 F3 179.80(11) . .
F1 P3 F4 90.35(10) . .
F3 P3 F4 89.48(9) . .
F1 P3 F2 90.82(10) . .
F3 P3 F2 89.34(9) . .
F4 P3 F2 178.70(9) . .
F1 P3 F6 90.16(9) . .
F3 P3 F6 89.72(9) . .
F4 P3 F6 90.34(9) . .
F2 P3 F6 90.21(9) . .
F1 P3 F5 90.06(9) . .
F3 P3 F5 90.05(8) . .
F4 P3 F5 89.61(8) . .
F2 P3 F5 89.84(9) . .
F6 P3 F5 179.77(9) . .
O1 S1 C19 108.10(10) . .
O1 S1 C18 108.99(11) . .
C19 S1 C18 108.56(10) . .
O1 S1 Ni1 117.10(7) . .
C19 S1 Ni1 106.97(7) . .
C18 S1 Ni1 106.85(8) . .
C31 P1 C25 106.04(10) . .
C31 P1 C20 106.91(10) . .
C25 P1 C20 109.23(10) . .
C31 P1 Ni1 115.15(8) . .
C25 P1 Ni1 115.39(7) . .
C20 P1 Ni1 103.73(7) . .
C9 C8 C7 119.8(2) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C31 C36 C35 119.7(2) . .
C31 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C22 C21 C20 119.9(2) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C18 C13 C14 119.1(2) . .
C18 C13 P2 117.10(17) . .
C14 C13 P2 123.84(18) . .
C15 C14 C13 119.5(2) . .
C36 C31 C32 120.1(2) . .
C36 C31 P1 119.14(18) . .
C32 C31 P1 120.81(18) . .
C16 C15 C14 120.4(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C18 C13 121.5(2) . .
C17 C18 S1 123.7(2) . .
C13 C18 S1 114.64(17) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
S1 C18 H18 6.2 . .
C4 C5 C6 121.0(2) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C24 C19 C20 121.3(2) . .
C24 C19 S1 123.44(17) . .
C20 C19 S1 114.72(16) . .
C30 C25 C26 120.1(2) . .
C30 C25 P1 120.39(17) . .
C26 C25 P1 118.93(18) . .
C34 C35 C36 120.1(2) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C18 C17 C16 118.3(3) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C11 C12 C7 119.5(2) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
C6 C1 C2 119.5(2) . .
C6 C1 P2 123.08(18) . .
C2 C1 P2 117.40(18) . .
C29 C30 C25 119.1(2) . .
C29 C30 H30 120.4 . .
C25 C30 H30 120.4 . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C8 C7 C12 119.9(2) . .
C8 C7 P2 118.94(17) . .
C12 C7 P2 121.15(18) . .
C23 C22 C21 120.4(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C1 C6 C5 119.6(2) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C21 C20 C19 118.86(19) . .
C21 C20 P1 124.27(16) . .
C19 C20 P1 116.73(16) . .
C34 C33 C32 120.2(2) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 120.4(2) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C19 C24 C23 119.0(2) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C15 C16 C17 120.8(3) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C28 C29 C30 120.6(3) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C33 C32 C31 119.5(2) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C22 C23 C24 120.5(2) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C10 C11 C12 120.2(2) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C10 C9 120.3(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C27 C26 C25 120.0(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C27 C28 C29 120.3(2) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C27 C26 119.8(2) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C3 C2 C1 120.0(2) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C102 C101 C103 121.3(8) . .
C102 C101 C102 92.6(5) . 3_566
C103 C101 C102 29.3(6) . 3_566
C102 C101 H101 119.3 . .
C103 C101 H101 119.3 . .
C102 C101 H101 147.6 3_566 .
C103 C102 C101 127.3(9) 3_566 .
C103 C102 C101 40.6(6) 3_566 3_566
C101 C102 C101 87.4(5) . 3_566
C103 C102 H102 116.4 3_566 .
C101 C102 H102 116.4 . .
C101 C102 H102 154.9 3_566 .
C102 C103 C101 110.1(12) 3_566 .
C102 C103 H103 124.9 3_566 .
C101 C103 H103 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.0986(6) .
Ni1 Cl1 2.1375(6) .
Ni1 P2 2.1866(6) .
Ni1 P1 2.1916(6) .
P2 C7 1.813(2) .
P2 C1 1.815(2) .
P2 C13 1.816(2) .
P3 F1 1.5863(16) .
P3 F3 1.5982(14) .
P3 F4 1.5991(15) .
P3 F2 1.6046(16) .
P3 F6 1.6080(16) .
P3 F5 1.6092(15) .
S1 O1 1.4660(17) .
S1 C19 1.799(2) .
S1 C18 1.803(2) .
P1 C31 1.811(2) .
P1 C25 1.812(2) .
P1 C20 1.820(2) .
C8 C9 1.385(4) .
C8 C7 1.388(3) .
C8 H8 0.9500 .
C36 C31 1.389(3) .
C36 C35 1.391(4) .
C36 H36 0.9500 .
C21 C22 1.386(3) .
C21 C20 1.394(3) .
C21 H21 0.9500 .
C4 C5 1.363(4) .
C4 C3 1.382(4) .
C4 H4 0.9500 .
C13 C18 1.390(3) .
C13 C14 1.391(3) .
C14 C15 1.379(4) .
C31 C32 1.398(3) .
C15 C16 1.375(5) .
C15 H15 0.9500 .
C18 C17 1.374(4) .
C18 H18 0.9500 .
C5 C6 1.394(3) .
C5 H5 0.9500 .
C19 C24 1.380(3) .
C19 C20 1.398(3) .
C25 C30 1.392(3) .
C25 C26 1.398(3) .
C35 C34 1.380(4) .
C35 H35 0.9500 .
C17 C16 1.389(4) .
C17 H17 0.9500 .
C12 C11 1.390(4) .
C12 C7 1.391(3) .
C12 H12 0.9500 .
C1 C6 1.381(3) .
C1 C2 1.394(4) .
C30 C29 1.389(3) .
C30 H30 0.9500 .
C3 C2 1.386(4) .
C3 H3 0.9500 .
C22 C23 1.381(4) .
C22 H22 0.9500 .
C6 H6 0.9500 .
C33 C34 1.384(4) .
C33 C32 1.386(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C24 C23 1.390(4) .
C24 H24 0.9500 .
C9 C10 1.378(4) .
C9 H9 0.9500 .
C16 H16 0.9500 .
C29 C28 1.385(4) .
C29 H29 0.9500 .
C32 H32 0.9500 .
C23 H23 0.9500 .
C11 C10 1.374(4) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C26 C27 1.386(3) .
C26 H26 0.9500 .
C28 C27 1.381(4) .
C28 H28 0.9500 .
C27 H27 0.9500 .
C2 H2 0.9500 .
C101 C102 1.374(9) .
C101 C103 1.395(8) .
C101 C102 2.014(8) 3_566
C101 H101 0.9500 .
C102 C103 1.050(13) 3_566
C102 C101 2.014(8) 3_566
C102 H102 0.9500 .
C103 C102 1.050(13) 3_566
C103 H103 0.9500 .
