#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012595.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_7012595
loop_
_publ_author_name
'Fujita, Koyu'
'Rheingold, Arnold L.'
'Riordan, Charles G.'
_publ_section_title
;
 Thioether-ligated nickel(i) complexes for the activation of
 dioxygenBased on the presentation given at Dalton Discussion No. 5,
 10?12th April 2003, Noordwijkerhout, The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              2004
_journal_paper_doi               10.1039/b212271e
_journal_year                    2003
_chemical_formula_sum            'C42 H59 B N Ni O S3'
_chemical_formula_weight         759.60
_chemical_name_systematic
; 
C40 H56 B Ni O S3, CH3CN  
;
_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                 94.156(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.917(4)
_cell_length_b                   11.629(3)
_cell_length_c                   23.722(7)
_cell_measurement_temperature    223(2)
_cell_volume                     3829.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27934
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                6181
_reflns_number_total             9290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212271e.txt
_cod_data_source_block           cgr125
_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        3829(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012595
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 0.06543(3) 0.18832(3) 0.211791(17) 0.03785(14) Uani 1 1 d . . .
S1 S -0.06750(6) 0.07936(6) 0.22024(3) 0.03539(19) Uani 1 1 d . . .
S2 S 0.00028(6) 0.35230(6) 0.24463(3) 0.03454(19) Uani 1 1 d . . .
S3 S 0.03551(6) 0.23412(6) 0.11919(3) 0.03554(19) Uani 1 1 d . . .
O1 O 0.2413(3) 0.0792(3) 0.25074(17) 0.1088(13) Uani 1 1 d . . .
B1 B -0.1512(3) 0.2766(3) 0.16348(15) 0.0339(8) Uani 1 1 d . . .
C1 C -0.1559(2) 0.1353(2) 0.16801(14) 0.0389(7) Uani 1 1 d . . .
H1A H -0.1449 0.1019 0.1311 0.047 Uiso 1 1 calc R . .
H1B H -0.2203 0.1123 0.1778 0.047 Uiso 1 1 calc R . .
C2 C -0.0538(2) -0.0740(2) 0.20442(13) 0.0342(7) Uani 1 1 d . . .
C3 C 0.0009(3) -0.1251(3) 0.25645(15) 0.0505(9) Uani 1 1 d . . .
H3A H -0.0347 -0.1117 0.2900 0.061 Uiso 1 1 calc R . .
H3B H 0.0644 -0.0887 0.2625 0.061 Uiso 1 1 calc R . .
C4 C 0.0016(3) -0.0940(2) 0.15274(14) 0.0461(8) Uani 1 1 d . . .
H4A H 0.0653 -0.0579 0.1580 0.055 Uiso 1 1 calc R . .
H4B H -0.0330 -0.0597 0.1194 0.055 Uiso 1 1 calc R . .
C5 C -0.1527(3) -0.1289(2) 0.19620(16) 0.0486(9) Uani 1 1 d . . .
H5A H -0.1885 -0.0955 0.1631 0.058 Uiso 1 1 calc R . .
H5B H -0.1889 -0.1146 0.2294 0.058 Uiso 1 1 calc R . .
C6 C 0.0127(3) -0.2554(3) 0.24676(16) 0.0614(11) Uani 1 1 d . . .
H6A H 0.0487 -0.2897 0.2801 0.074 Uiso 1 1 calc R . .
C7 C -0.0863(3) -0.3110(3) 0.23880(17) 0.0629(12) Uani 1 1 d . . .
H7A H -0.0795 -0.3941 0.2336 0.076 Uiso 1 1 calc R . .
H7B H -0.1219 -0.2980 0.2724 0.076 Uiso 1 1 calc R . .
C8 C -0.1406(3) -0.2592(3) 0.18771(16) 0.0540(10) Uani 1 1 d . . .
H8A H -0.2049 -0.2956 0.1822 0.065 Uiso 1 1 calc R . .
C9 C -0.0857(3) -0.2790(3) 0.13587(16) 0.0598(11) Uani 1 1 d . . .
H9A H -0.0789 -0.3618 0.1294 0.072 Uiso 1 1 calc R . .
H9B H -0.1213 -0.2457 0.1027 0.072 Uiso 1 1 calc R . .
C10 C 0.0127(3) -0.2243(3) 0.14400(17) 0.0578(11) Uani 1 1 d . . .
H10A H 0.0486 -0.2383 0.1101 0.069 Uiso 1 1 calc R . .
C11 C 0.0679(3) -0.2747(3) 0.19522(19) 0.0680(12) Uani 1 1 d . . .
H11A H 0.1314 -0.2382 0.2006 0.082 Uiso 1 1 calc R . .
H11B H 0.0774 -0.3573 0.1896 0.082 Uiso 1 1 calc R . .
C12 C -0.1270(2) 0.3326(2) 0.22735(13) 0.0359(7) Uani 1 1 d . . .
H12A H -0.1530 0.2819 0.2555 0.043 Uiso 1 1 calc R . .
H12B H -0.1595 0.4071 0.2293 0.043 Uiso 1 1 calc R . .
C13 C 0.0200(2) 0.3620(2) 0.32166(13) 0.0350(7) Uani 1 1 d . . .
C14 C 0.1220(2) 0.4061(3) 0.33280(14) 0.0461(8) Uani 1 1 d . . .
H14A H 0.1285 0.4808 0.3143 0.055 Uiso 1 1 calc R . .
H14B H 0.1672 0.3523 0.3171 0.055 Uiso 1 1 calc R . .
C15 C 0.0099(3) 0.2460(2) 0.35034(13) 0.0431(8) Uani 1 1 d . . .
H15A H -0.0559 0.2172 0.3429 0.052 Uiso 1 1 calc R . .
H15B H 0.0542 0.1905 0.3351 0.052 Uiso 1 1 calc R . .
C16 C -0.0498(3) 0.4474(3) 0.34540(14) 0.0446(8) Uani 1 1 d . . .
H16A H -0.0445 0.5221 0.3268 0.054 Uiso 1 1 calc R . .
H16B H -0.1161 0.4198 0.3382 0.054 Uiso 1 1 calc R . .
C17 C 0.1455(3) 0.4186(3) 0.39642(16) 0.0541(9) Uani 1 1 d . . .
H17A H 0.2123 0.4468 0.4038 0.065 Uiso 1 1 calc R . .
C18 C 0.0757(3) 0.5032(3) 0.41987(16) 0.0604(11) Uani 1 1 d . . .
H18A H 0.0905 0.5122 0.4607 0.072 Uiso 1 1 calc R . .
H18B H 0.0825 0.5785 0.4020 0.072 Uiso 1 1 calc R . .
C19 C -0.0263(3) 0.4605(3) 0.40870(15) 0.0535(10) Uani 1 1 d . . .
H19A H -0.0714 0.5162 0.4241 0.064 Uiso 1 1 calc R . .
C20 C -0.0374(3) 0.3439(3) 0.43673(16) 0.0611(11) Uani 1 1 d . . .
H20A H -0.0243 0.3512 0.4777 0.073 Uiso 1 1 calc R . .
H20B H -0.1035 0.3161 0.4292 0.073 Uiso 1 1 calc R . .
C21 C 0.0328(3) 0.2589(3) 0.41345(15) 0.0534(10) Uani 1 1 d . . .
H21A H 0.0264 0.1834 0.4321 0.064 Uiso 1 1 calc R . .
C22 C 0.1347(3) 0.3027(3) 0.42455(15) 0.0606(11) Uani 1 1 d . . .
H22A H 0.1799 0.2477 0.4097 0.073 Uiso 1 1 calc R . .
H22B H 0.1501 0.3100 0.4654 0.073 Uiso 1 1 calc R . .
C23 C -0.0737(2) 0.3189(2) 0.11818(14) 0.0373(7) Uani 1 1 d . . .
H23A H -0.0561 0.3991 0.1264 0.045 Uiso 1 1 calc R . .
H23B H -0.1055 0.3164 0.0800 0.045 Uiso 1 1 calc R . .
C24 C 0.1272(2) 0.3275(2) 0.09163(13) 0.0353(7) Uani 1 1 d . . .
C25 C 0.2219(3) 0.2621(3) 0.09673(17) 0.0565(10) Uani 1 1 d . . .
H25A H 0.2150 0.1897 0.0757 0.068 Uiso 1 1 calc R . .
H25B H 0.2393 0.2440 0.1365 0.068 Uiso 1 1 calc R . .
C26 C 0.1393(2) 0.4402(3) 0.12461(15) 0.0462(8) Uani 1 1 d . . .
H26A H 0.1568 0.4237 0.1645 0.055 Uiso 1 1 calc R . .
H26B H 0.0783 0.4827 0.1220 0.055 Uiso 1 1 calc R . .
C27 C 0.1006(3) 0.3544(3) 0.03031(15) 0.0528(9) Uani 1 1 d . . .
H27A H 0.0393 0.3963 0.0268 0.063 Uiso 1 1 calc R . .
H27B H 0.0924 0.2827 0.0089 0.063 Uiso 1 1 calc R . .
C28 C 0.3013(3) 0.3354(3) 0.0730(2) 0.0658(12) Uani 1 1 d . . .
H28A H 0.3631 0.2929 0.0763 0.079 Uiso 1 1 calc R . .
C29 C 0.2728(3) 0.3610(4) 0.01144(19) 0.0771(14) Uani 1 1 d . . .
H29A H 0.3236 0.4059 -0.0047 0.093 Uiso 1 1 calc R . .
H29B H 0.2652 0.2887 -0.0097 0.093 Uiso 1 1 calc R . .
C30 C 0.1794(3) 0.4274(3) 0.00597(16) 0.0616(11) Uani 1 1 d . . .
H30A H 0.1616 0.4444 -0.0343 0.074 Uiso 1 1 calc R . .
C31 C 0.1908(3) 0.5389(3) 0.03906(17) 0.0584(10) Uani 1 1 d . . .
H31A H 0.2408 0.5863 0.0236 0.070 Uiso 1 1 calc R . .
H31B H 0.1302 0.5820 0.0357 0.070 Uiso 1 1 calc R . .
C32 C 0.2182(2) 0.5129(3) 0.10018(15) 0.0474(9) Uani 1 1 d . . .
H32A H 0.2255 0.5860 0.1215 0.057 Uiso 1 1 calc R . .
C33 C 0.3115(3) 0.4477(3) 0.10587(18) 0.0613(11) Uani 1 1 d . . .
H33A H 0.3291 0.4314 0.1458 0.074 Uiso 1 1 calc R . .
H33B H 0.3629 0.4943 0.0913 0.074 Uiso 1 1 calc R . .
C34 C -0.2537(2) 0.3261(2) 0.13704(13) 0.0348(7) Uani 1 1 d . . .
C35 C -0.2741(2) 0.4428(2) 0.13654(14) 0.0415(8) Uani 1 1 d . . .
H35A H -0.2296 0.4930 0.1553 0.050 Uiso 1 1 calc R . .
C36 C -0.3566(3) 0.4887(3) 0.10980(15) 0.0498(9) Uani 1 1 d . . .
H36A H -0.3676 0.5684 0.1110 0.060 Uiso 1 1 calc R . .
C37 C -0.4222(3) 0.4188(3) 0.08173(16) 0.0539(9) Uani 1 1 d . . .
H37A H -0.4780 0.4499 0.0629 0.065 Uiso 1 1 calc R . .
C38 C -0.4060(3) 0.3022(3) 0.08112(17) 0.0562(10) Uani 1 1 d . . .
H38A H -0.4513 0.2529 0.0624 0.067 Uiso 1 1 calc R . .
C39 C -0.3235(2) 0.2584(3) 0.10799(15) 0.0467(8) Uani 1 1 d . . .
H39A H -0.3135 0.1785 0.1067 0.056 Uiso 1 1 calc R . .
C40 C 0.1789(3) 0.1233(3) 0.23687(15) 0.0461(8) Uani 1 1 d . . .
C41 C 0.3811(5) 0.3922(6) 0.4915(3) 0.139(3) Uani 1 1 d . . .
H41A H 0.3584 0.3181 0.5038 0.208 Uiso 1 1 calc R . .
H41B H 0.4487 0.4010 0.5037 0.208 Uiso 1 1 calc R . .
H41C H 0.3731 0.3966 0.4506 0.208 Uiso 1 1 calc R . .
C42 C 0.3272(4) 0.4810(5) 0.5152(2) 0.0871(16) Uani 1 1 d . . .
N1 N 0.2838(4) 0.5486(4) 0.5334(2) 0.124(2) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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
C40 Ni1 S1 115.87(12) . . ?
C40 Ni1 S3 120.67(11) . . ?
S1 Ni1 S3 97.08(3) . . ?
C40 Ni1 S2 126.66(11) . . ?
S1 Ni1 S2 95.19(4) . . ?
S3 Ni1 S2 94.88(3) . . ?
C1 S1 C2 106.64(14) . . ?
C1 S1 Ni1 104.96(11) . . ?
C2 S1 Ni1 115.34(11) . . ?
C12 S2 C13 107.97(15) . . ?
C12 S2 Ni1 103.00(9) . . ?
C13 S2 Ni1 111.04(10) . . ?
C23 S3 C24 106.15(14) . . ?
C23 S3 Ni1 103.62(11) . . ?
C24 S3 Ni1 113.64(11) . . ?
C34 B1 C1 110.0(2) . . ?
C34 B1 C23 103.9(2) . . ?
C1 B1 C23 111.7(2) . . ?
C34 B1 C12 109.2(2) . . ?
C1 B1 C12 109.7(3) . . ?
C23 B1 C12 112.2(2) . . ?
B1 C1 S1 112.1(2) . . ?
C4 C2 C5 110.0(3) . . ?
C4 C2 C3 110.0(3) . . ?
C5 C2 C3 109.6(3) . . ?
C4 C2 S1 112.4(2) . . ?
C5 C2 S1 109.2(2) . . ?
C3 C2 S1 105.5(2) . . ?
C2 C3 C6 108.3(3) . . ?
C2 C4 C10 108.8(3) . . ?
C2 C5 C8 109.0(3) . . ?
C11 C6 C7 110.3(3) . . ?
C11 C6 C3 109.4(3) . . ?
C7 C6 C3 109.3(3) . . ?
C8 C7 C6 109.1(3) . . ?
C7 C8 C9 109.8(3) . . ?
C7 C8 C5 109.9(3) . . ?
C9 C8 C5 108.8(3) . . ?
C10 C9 C8 109.8(3) . . ?
C9 C10 C11 110.1(3) . . ?
C9 C10 C4 109.5(3) . . ?
C11 C10 C4 108.9(3) . . ?
C10 C11 C6 109.6(3) . . ?
B1 C12 S2 112.9(2) . . ?
C14 C13 C15 109.7(3) . . ?
C14 C13 C16 109.3(3) . . ?
C15 C13 C16 109.3(3) . . ?
C14 C13 S2 105.4(2) . . ?
C15 C13 S2 112.3(2) . . ?
C16 C13 S2 110.8(2) . . ?
C13 C14 C17 109.6(3) . . ?
C21 C15 C13 109.5(3) . . ?
C19 C16 C13 109.4(3) . . ?
C22 C17 C18 109.2(3) . . ?
C22 C17 C14 109.2(3) . . ?
C18 C17 C14 109.1(3) . . ?
C19 C18 C17 110.0(3) . . ?
C18 C19 C16 109.8(3) . . ?
C18 C19 C20 109.9(3) . . ?
C16 C19 C20 108.7(3) . . ?
C21 C20 C19 109.4(3) . . ?
C22 C21 C15 109.4(3) . . ?
C22 C21 C20 109.7(3) . . ?
C15 C21 C20 109.2(3) . . ?
C21 C22 C17 110.1(3) . . ?
B1 C23 S3 114.6(2) . . ?
C27 C24 C25 109.4(3) . . ?
C27 C24 C26 109.0(3) . . ?
C25 C24 C26 109.0(3) . . ?
C27 C24 S3 109.8(2) . . ?
C25 C24 S3 107.3(2) . . ?
C26 C24 S3 112.3(2) . . ?
C24 C25 C28 109.7(3) . . ?
C24 C26 C32 109.6(3) . . ?
C24 C27 C30 110.3(3) . . ?
C29 C28 C33 109.5(3) . . ?
C29 C28 C25 108.5(4) . . ?
C33 C28 C25 109.4(3) . . ?
C30 C29 C28 110.3(3) . . ?
C29 C30 C31 109.6(3) . . ?
C29 C30 C27 108.6(3) . . ?
C31 C30 C27 109.2(3) . . ?
C32 C31 C30 109.7(3) . . ?
C33 C32 C31 110.2(3) . . ?
C33 C32 C26 109.0(3) . . ?
C31 C32 C26 109.7(3) . . ?
C32 C33 C28 109.8(3) . . ?
C35 C34 C39 114.5(3) . . ?
C35 C34 B1 121.6(3) . . ?
C39 C34 B1 123.5(3) . . ?
C36 C35 C34 123.1(3) . . ?
C37 C36 C35 120.1(3) . . ?
C36 C37 C38 119.4(3) . . ?
C39 C38 C37 119.6(3) . . ?
C38 C39 C34 123.4(3) . . ?
O1 C40 Ni1 175.1(4) . . ?
N1 C42 C41 178.6(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
Ni1 C40 1.812(4) . ?
Ni1 S1 2.2632(10) . ?
Ni1 S3 2.2695(11) . ?
Ni1 S2 2.2734(9) . ?
S1 C1 1.803(3) . ?
S1 C2 1.836(3) . ?
S2 C12 1.804(3) . ?
S2 C13 1.832(3) . ?
S3 C23 1.810(3) . ?
S3 C24 1.832(3) . ?
O1 C40 1.041(4) . ?
B1 C34 1.621(5) . ?
B1 C1 1.648(4) . ?
B1 C23 1.652(4) . ?
B1 C12 1.661(5) . ?
C2 C4 1.513(4) . ?
C2 C5 1.517(4) . ?
C2 C3 1.523(4) . ?
C3 C6 1.542(4) . ?
C4 C10 1.538(4) . ?
C5 C8 1.539(4) . ?
C6 C11 1.508(5) . ?
C6 C7 1.521(6) . ?
C7 C8 1.507(5) . ?
C8 C9 1.512(5) . ?
C9 C10 1.509(5) . ?
C10 C11 1.508(6) . ?
C13 C14 1.514(4) . ?
C13 C15 1.522(4) . ?
C13 C16 1.526(4) . ?
C14 C17 1.528(5) . ?
C15 C21 1.515(5) . ?
C16 C19 1.521(5) . ?
C17 C22 1.516(5) . ?
C17 C18 1.517(5) . ?
C18 C19 1.508(5) . ?
C19 C20 1.523(5) . ?
C20 C21 1.521(5) . ?
C21 C22 1.512(5) . ?
C24 C27 1.507(5) . ?
C24 C25 1.519(4) . ?
C24 C26 1.529(4) . ?
C25 C28 1.534(5) . ?
C26 C32 1.533(4) . ?
C27 C30 1.532(5) . ?
C28 C29 1.515(6) . ?
C28 C33 1.522(5) . ?
C29 C30 1.509(6) . ?
C30 C31 1.518(5) . ?
C31 C32 1.503(5) . ?
C32 C33 1.503(5) . ?
C34 C35 1.387(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.378(5) . ?
C36 C37 1.359(5) . ?
C37 C38 1.374(5) . ?
C38 C39 1.371(5) . ?
C41 C42 1.417(7) . ?
C42 N1 1.098(6) . ?
