#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314750.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_4314750
loop_
_publ_author_name
'Dawn Wallace'
'Edward J. Quinn'
'David R. Armstrong'
'John Reglinski'
'Mark D. Spicer'
'W. Ewen Smith'
_publ_section_title
;
 Surface Science of Soft Scorpionates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1420
_journal_page_last               1427
_journal_paper_doi               10.1021/ic9014898
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H53 B1 Cu1 N6 P1 S3'
_chemical_formula_sum            'C36 H53 B Cu N6 P S3'
_chemical_formula_weight         771.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-07-27T12:07:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.4100(10)
_cell_angle_beta                 94.7230(10)
_cell_angle_gamma                106.0280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8533(2)
_cell_length_b                   10.0078(2)
_cell_length_c                   19.8773(4)
_cell_measurement_reflns_used    8376
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1876.59(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37707
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+2.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6875
_reflns_number_total             8616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014898_si_002_1.cif
_cod_data_source_block           2005src1356
_cod_original_formula_sum        'C36 H53 B1 Cu1 N6 P1 S3'
_cod_database_code               4314750
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
C12 C -0.0663(3) 0.0639(2) 0.42602(13) 0.0235(6) Uani 1 1 d . . .
H12A H -0.1207 0.069 0.3831 0.035 Uiso 1 1 calc R . .
H12B H -0.1311 0.0364 0.4615 0.035 Uiso 1 1 calc R . .
H12C H -0.0134 -0.005 0.4215 0.035 Uiso 1 1 calc R . .
Cu1 Cu 0.02149(3) 0.33972(3) 0.252479(14) 0.01515(8) Uani 1 1 d . . .
P1 P -0.11410(6) 0.20234(6) 0.16996(3) 0.01420(13) Uani 1 1 d . . .
S2 S 0.20741(6) 0.53411(6) 0.22382(3) 0.01559(13) Uani 1 1 d . . .
S3 S 0.14028(6) 0.21047(6) 0.32389(3) 0.01547(13) Uani 1 1 d . . .
S1 S -0.09181(6) 0.43166(6) 0.33611(3) 0.01498(12) Uani 1 1 d . . .
N6 N 0.0323(2) 0.19924(19) 0.44384(9) 0.0146(4) Uani 1 1 d . . .
C9 C 0.1202(2) 0.2770(2) 0.40090(11) 0.0134(5) Uani 1 1 d . . .
N3 N 0.35300(19) 0.49936(19) 0.34605(9) 0.0132(4) Uani 1 1 d . . .
N1 N 0.16746(19) 0.62880(18) 0.37003(9) 0.0118(4) Uani 1 1 d . . .
N5 N 0.18060(19) 0.40434(19) 0.43194(9) 0.0126(4) Uani 1 1 d . . .
N2 N -0.0022(2) 0.70959(19) 0.32401(9) 0.0151(4) Uani 1 1 d . . .
N4 N 0.4445(2) 0.4522(2) 0.25555(10) 0.0175(4) Uani 1 1 d . . .
C2 C 0.2205(2) 0.7715(2) 0.36197(11) 0.0143(5) Uani 1 1 d . . .
H2 H 0.3152 0.8249 0.3744 0.017 Uiso 1 1 calc R . .
C1 C 0.0288(2) 0.5915(2) 0.34519(11) 0.0138(5) Uani 1 1 d . . .
C5 C 0.3383(2) 0.4995(2) 0.27729(11) 0.0137(5) Uani 1 1 d . . .
C31 C -0.2506(2) 0.0565(2) 0.20308(11) 0.0167(5) Uani 1 1 d . . .
H31 H -0.197 0.0066 0.2339 0.02 Uiso 1 1 calc R . .
C21 C -0.0144(3) 0.1130(2) 0.11817(12) 0.0181(5) Uani 1 1 d . . .
H21 H -0.0791 0.064 0.0788 0.022 Uiso 1 1 calc R . .
C10 C 0.1297(2) 0.4003(2) 0.49549(11) 0.0151(5) Uani 1 1 d . . .
H10 H 0.1555 0.4743 0.5284 0.018 Uiso 1 1 calc R . .
C7 C 0.5215(3) 0.4158(2) 0.31023(12) 0.0183(5) Uani 1 1 d . . .
H7 H 0.5998 0.3782 0.3088 0.022 Uiso 1 1 calc R . .
C26 C 0.0384(3) 0.0050(3) 0.15964(12) 0.0228(5) Uani 1 1 d . . .
H26A H 0.0938 0.0507 0.2015 0.027 Uiso 1 1 calc R . .
H26B H -0.0441 -0.0687 0.1728 0.027 Uiso 1 1 calc R . .
C32 C -0.3445(3) 0.1107(2) 0.24790(12) 0.0203(5) Uani 1 1 d . . .
H32A H -0.2838 0.1783 0.2821 0.024 Uiso 1 1 calc R . .
H32B H -0.402 0.1599 0.2198 0.024 Uiso 1 1 calc R . .
C25 C 0.1309(3) -0.0610(3) 0.11978(14) 0.0257(6) Uani 1 1 d . . .
H25A H 0.1658 -0.1271 0.1485 0.031 Uiso 1 1 calc R . .
H25B H 0.0734 -0.1138 0.08 0.031 Uiso 1 1 calc R . .
C13 C 0.3768(2) 0.6496(2) 0.45747(11) 0.0140(5) Uani 1 1 d . . .
C16 C 0.5539(3) 0.8575(3) 0.54885(13) 0.0220(5) Uani 1 1 d . . .
H16 H 0.6135 0.9257 0.5798 0.026 Uiso 1 1 calc R . .
C18 C 0.5233(3) 0.7009(2) 0.45292(12) 0.0186(5) Uani 1 1 d . . .
H18 H 0.5649 0.6655 0.4179 0.022 Uiso 1 1 calc R . .
C15 C 0.4089(3) 0.8123(2) 0.55412(12) 0.0208(5) Uani 1 1 d . . .
H15 H 0.3682 0.8508 0.5885 0.025 Uiso 1 1 calc R . .
C14 C 0.3234(2) 0.7114(2) 0.50946(11) 0.0160(5) Uani 1 1 d . . .
H14 H 0.2244 0.6824 0.514 0.019 Uiso 1 1 calc R . .
C6 C 0.4646(2) 0.4438(2) 0.36555(12) 0.0166(5) Uani 1 1 d . . .
H6 H 0.4952 0.4284 0.4107 0.02 Uiso 1 1 calc R . .
C17 C 0.6096(3) 0.8018(2) 0.49787(12) 0.0209(5) Uani 1 1 d . . .
H17 H 0.7085 0.8327 0.4934 0.025 Uiso 1 1 calc R . .
C36 C -0.3426(3) -0.0548(3) 0.15232(12) 0.0214(5) Uani 1 1 d . . .
H36A H -0.4015 -0.0124 0.1213 0.026 Uiso 1 1 calc R . .
H36B H -0.2808 -0.0921 0.1251 0.026 Uiso 1 1 calc R . .
C46 C -0.2523(3) 0.2199(3) 0.03712(12) 0.0266(6) Uani 1 1 d . . .
H46A H -0.1636 0.2265 0.0157 0.032 Uiso 1 1 calc R . .
H46B H -0.3032 0.1201 0.0399 0.032 Uiso 1 1 calc R . .
C41 C -0.2160(3) 0.2857(3) 0.10844(12) 0.0191(5) Uani 1 1 d . . .
H41 H -0.3087 0.2778 0.1274 0.023 Uiso 1 1 calc R . .
C23 C 0.2052(3) 0.1550(3) 0.05338(13) 0.0259(6) Uani 1 1 d . . .
H23A H 0.1516 0.1078 0.0115 0.031 Uiso 1 1 calc R . .
H23B H 0.2881 0.2286 0.0404 0.031 Uiso 1 1 calc R . .
C34 C -0.5311(3) -0.1201(3) 0.23326(13) 0.0257(6) Uani 1 1 d . . .
H34A H -0.5879 -0.1984 0.2581 0.031 Uiso 1 1 calc R . .
H34B H -0.5975 -0.0819 0.2045 0.031 Uiso 1 1 calc R . .
C11 C 0.0381(2) 0.2750(2) 0.50267(12) 0.0174(5) Uani 1 1 d . . .
H11 H -0.0127 0.2446 0.5409 0.021 Uiso 1 1 calc R . .
C35 C -0.4383(3) -0.1734(2) 0.18891(13) 0.0231(6) Uani 1 1 d . . .
H35A H -0.4989 -0.2423 0.1553 0.028 Uiso 1 1 calc R . .
H35B H -0.3791 -0.2207 0.2171 0.028 Uiso 1 1 calc R . .
C33 C -0.4431(3) -0.0076(3) 0.28361(13) 0.0265(6) Uani 1 1 d . . .
H33A H -0.3859 -0.0488 0.3162 0.032 Uiso 1 1 calc R . .
H33B H -0.5072 0.0301 0.3092 0.032 Uiso 1 1 calc R . .
C24 C 0.2565(3) 0.0499(3) 0.09648(14) 0.0278(6) Uani 1 1 d . . .
H24A H 0.3136 0.0053 0.0698 0.033 Uiso 1 1 calc R . .
H24B H 0.3177 0.0984 0.1363 0.033 Uiso 1 1 calc R . .
C8 C 0.4712(3) 0.4361(3) 0.18563(12) 0.0242(6) Uani 1 1 d . . .
H8A H 0.4415 0.3372 0.1722 0.036 Uiso 1 1 calc R . .
H8B H 0.5727 0.4742 0.1807 0.036 Uiso 1 1 calc R . .
H8C H 0.4175 0.4862 0.1568 0.036 Uiso 1 1 calc R . .
C22 C 0.1104(3) 0.2213(3) 0.09163(13) 0.0220(5) Uani 1 1 d . . .
H22A H 0.0735 0.2835 0.0612 0.026 Uiso 1 1 calc R . .
H22B H 0.1679 0.2788 0.1301 0.026 Uiso 1 1 calc R . .
C4 C -0.1408(3) 0.7153(3) 0.29477(14) 0.0270(6) Uani 1 1 d . . .
H4A H -0.1611 0.6681 0.2502 0.041 Uiso 1 1 calc R . .
H4B H -0.1413 0.8126 0.2901 0.041 Uiso 1 1 calc R . .
H4C H -0.2134 0.6689 0.3243 0.041 Uiso 1 1 calc R . .
C42 C -0.1437(3) 0.4421(3) 0.10460(13) 0.0249(6) Uani 1 1 d . . .
H42A H -0.1276 0.485 0.1506 0.03 Uiso 1 1 calc R . .
H42B H -0.0501 0.4555 0.0867 0.03 Uiso 1 1 calc R . .
C3 C 0.1173(3) 0.8215(2) 0.33393(12) 0.0181(5) Uani 1 1 d . . .
H3 H 0.1246 0.9153 0.323 0.022 Uiso 1 1 calc R . .
C44 C -0.2721(3) 0.4465(3) -0.01054(14) 0.0367(7) Uani 1 1 d . . .
H44A H -0.3365 0.4914 -0.0367 0.044 Uiso 1 1 calc R . .
H44B H -0.1855 0.4596 -0.0346 0.044 Uiso 1 1 calc R . .
B1 B 0.2685(3) 0.5424(3) 0.40094(13) 0.0133(5) Uani 1 1 d . . .
C43 C -0.2324(3) 0.5156(3) 0.05942(14) 0.0342(7) Uani 1 1 d . . .
H43A H -0.3199 0.5144 0.0808 0.041 Uiso 1 1 calc R . .
H43B H -0.178 0.6139 0.0552 0.041 Uiso 1 1 calc R . .
C45 C -0.3445(3) 0.2919(3) -0.00645(15) 0.0394(8) Uani 1 1 d . . .
H45A H -0.3637 0.2488 -0.0525 0.047 Uiso 1 1 calc R . .
H45B H -0.4364 0.2789 0.013 0.047 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 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.001 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.32 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 '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
P1 Cu1 S3 110.27(2) . . ?
P1 Cu1 S2 118.98(2) . . ?
S3 Cu1 S2 103.67(2) . . ?
P1 Cu1 S1 118.34(2) . . ?
S3 Cu1 S1 98.68(2) . . ?
S2 Cu1 S1 104.13(2) . . ?
C31 P1 C21 103.45(11) . . ?
C31 P1 C41 104.47(11) . . ?
C21 P1 C41 105.65(11) . . ?
C31 P1 Cu1 112.09(8) . . ?
C21 P1 Cu1 113.42(8) . . ?
C41 P1 Cu1 116.55(8) . . ?
C5 S2 Cu1 96.32(8) . . ?
C9 S3 Cu1 99.58(7) . . ?
C1 S1 Cu1 96.61(8) . . ?
C9 N6 C11 109.78(19) . . ?
C9 N6 C12 124.21(19) . . ?
C11 N6 C12 125.53(19) . . ?
N6 C9 N5 107.24(19) . . ?
N6 C9 S3 121.18(17) . . ?
N5 C9 S3 131.58(17) . . ?
C5 N3 C6 108.12(18) . . ?
C5 N3 B1 132.49(19) . . ?
C6 N3 B1 119.35(18) . . ?
C1 N1 C2 107.38(18) . . ?
C1 N1 B1 132.59(18) . . ?
C2 N1 B1 119.99(18) . . ?
C9 N5 C10 107.25(18) . . ?
C9 N5 B1 128.86(18) . . ?
C10 N5 B1 123.02(18) . . ?
C1 N2 C3 109.81(19) . . ?
C1 N2 C4 124.5(2) . . ?
C3 N2 C4 125.6(2) . . ?
C5 N4 C7 109.78(19) . . ?
C5 N4 C8 125.9(2) . . ?
C7 N4 C8 124.3(2) . . ?
C3 C2 N1 109.4(2) . . ?
N2 C1 N1 107.03(19) . . ?
N2 C1 S1 122.44(17) . . ?
N1 C1 S1 130.48(17) . . ?
N4 C5 N3 106.50(19) . . ?
N4 C5 S2 123.28(17) . . ?
N3 C5 S2 129.96(17) . . ?
C32 C31 C36 110.20(19) . . ?
C32 C31 P1 111.07(15) . . ?
C36 C31 P1 117.91(16) . . ?
C22 C21 C26 110.5(2) . . ?
C22 C21 P1 109.35(16) . . ?
C26 C21 P1 110.98(16) . . ?
C11 C10 N5 109.0(2) . . ?
C6 C7 N4 106.8(2) . . ?
C25 C26 C21 111.7(2) . . ?
C33 C32 C31 111.6(2) . . ?
C24 C25 C26 110.8(2) . . ?
C18 C13 C14 115.0(2) . . ?
C18 C13 B1 123.8(2) . . ?
C14 C13 B1 120.63(19) . . ?
C17 C16 C15 118.7(2) . . ?
C17 C18 C13 122.3(2) . . ?
C14 C15 C16 120.2(2) . . ?
C15 C14 C13 122.8(2) . . ?
C7 C6 N3 108.6(2) . . ?
C16 C17 C18 121.0(2) . . ?
C35 C36 C31 110.7(2) . . ?
C45 C46 C41 111.5(2) . . ?
C46 C41 C42 109.8(2) . . ?
C46 C41 P1 116.95(18) . . ?
C42 C41 P1 111.16(17) . . ?
C24 C23 C22 111.2(2) . . ?
C35 C34 C33 111.5(2) . . ?
C10 C11 N6 106.7(2) . . ?
C34 C35 C36 111.3(2) . . ?
C34 C33 C32 111.3(2) . . ?
C25 C24 C23 110.4(2) . . ?
C23 C22 C21 112.5(2) . . ?
C43 C42 C41 112.2(2) . . ?
C2 C3 N2 106.4(2) . . ?
C45 C44 C43 111.3(2) . . ?
N3 B1 N5 106.94(18) . . ?
N3 B1 N1 111.28(18) . . ?
N5 B1 N1 110.87(18) . . ?
N3 B1 C13 110.38(18) . . ?
N5 B1 C13 113.15(18) . . ?
N1 B1 C13 104.30(17) . . ?
C44 C43 C42 111.9(2) . . ?
C44 C45 C46 111.1(2) . . ?
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
C12 N6 1.454(3) . ?
Cu1 P1 2.2267(6) . ?
Cu1 S3 2.3763(6) . ?
Cu1 S2 2.3843(6) . ?
Cu1 S1 2.3890(6) . ?
P1 C31 1.857(2) . ?
P1 C21 1.861(2) . ?
P1 C41 1.864(2) . ?
S2 C5 1.714(2) . ?
S3 C9 1.713(2) . ?
S1 C1 1.708(2) . ?
N6 C9 1.358(3) . ?
N6 C11 1.378(3) . ?
C9 N5 1.367(3) . ?
N3 C5 1.363(3) . ?
N3 C6 1.392(3) . ?
N3 B1 1.552(3) . ?
N1 C1 1.361(3) . ?
N1 C2 1.394(3) . ?
N1 B1 1.581(3) . ?
N5 C10 1.394(3) . ?
N5 B1 1.575(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.382(3) . ?
N2 C4 1.456(3) . ?
N4 C5 1.360(3) . ?
N4 C7 1.382(3) . ?
N4 C8 1.452(3) . ?
C2 C3 1.336(3) . ?
C31 C32 1.534(3) . ?
C31 C36 1.535(3) . ?
C21 C22 1.531(3) . ?
C21 C26 1.540(3) . ?
C10 C11 1.344(3) . ?
C7 C6 1.336(3) . ?
C26 C25 1.529(3) . ?
C32 C33 1.529(3) . ?
C25 C24 1.524(4) . ?
C13 C18 1.403(3) . ?
C13 C14 1.410(3) . ?
C13 B1 1.644(3) . ?
C16 C17 1.376(4) . ?
C16 C15 1.387(4) . ?
C18 C17 1.388(3) . ?
C15 C14 1.383(3) . ?
C36 C35 1.527(3) . ?
C46 C45 1.528(4) . ?
C46 C41 1.531(3) . ?
C41 C42 1.536(3) . ?
C23 C24 1.527(4) . ?
C23 C22 1.530(3) . ?
C34 C35 1.514(4) . ?
C34 C33 1.525(4) . ?
C42 C43 1.532(4) . ?
C44 C45 1.520(4) . ?
C44 C43 1.521(4) . ?
