#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320102.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_4320102
loop_
_publ_author_name
'Carl Ohrenberg'
'Louise M. Liable-Sands'
'Arnold L. Rheingold'
'Charles G. Riordan'
_publ_section_title
;
 Structural Diversity in a Family of Copper(I) Thioether Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4276
_journal_page_last               4283
_journal_paper_doi               10.1021/ic010273a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C48 H47 B Cu P S3'
_chemical_formula_weight         825.36
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.990(4)
_cell_length_b                   13.864(3)
_cell_length_c                   24.053(11)
_cell_measurement_temperature    250(2)
_cell_volume                     8482(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6508
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00182(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0461
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+2.8769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1267
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          4234
_reflns_number_total             5504
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010273a_2.cif
_cod_data_source_block           cgr38(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.8769P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.8769P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.17266(2) 1.01406(3) 0.91872(2) 0.0363(2) Uani 1 d . .
S1 S 0.22804(4) 1.14856(7) 0.93544(4) 0.0350(3) Uani 1 d . .
S2 S 0.23722(4) 0.90168(7) 0.96997(4) 0.0339(3) Uani 1 d . .
S3 S 0.18079(4) 0.98011(7) 0.82816(4) 0.0368(3) Uani 1 d . .
P P 0.10022(4) 1.01547(8) 0.94109(5) 0.0350(3) Uani 1 d . .
B B 0.2891(2) 1.0048(3) 0.9003(2) 0.0325(11) Uani 1 d . .
C1 C 0.18550(15) 1.2432(3) 0.8988(2) 0.0358(10) Uani 1 d . .
C2 C 0.1759(2) 1.2706(3) 0.8416(2) 0.0542(13) Uani 1 d . .
H2A H 0.1947(2) 1.2418(3) 0.8193(2) 0.065 Uiso 1 calc R .
C3 C 0.1387(2) 1.3405(4) 0.8164(2) 0.0596(13) Uani 1 d . .
H3A H 0.1324(2) 1.3576(4) 0.7768(2) 0.071 Uiso 1 calc R .
C4 C 0.1107(2) 1.3857(3) 0.8467(2) 0.0547(13) Uani 1 d . .
C5 C 0.1212(2) 1.3584(3) 0.9042(2) 0.0514(12) Uani 1 d . .
H5A H 0.1028(2) 1.3885(3) 0.9265(2) 0.062 Uiso 1 calc R .
C6 C 0.1575(2) 1.2888(3) 0.9306(2) 0.0438(11) Uani 1 d . .
H6A H 0.1636(2) 1.2718(3) 0.9702(2) 0.053 Uiso 1 calc R .
C7 C 0.0713(2) 1.4625(4) 0.8190(3) 0.085(2) Uani 1 d . .
H7A H 0.0557(2) 1.4857(4) 0.8475(3) 0.127 Uiso 1 calc R .
H7B H 0.0441(2) 1.4361(4) 0.7850(3) 0.127 Uiso 1 calc R .
H7C H 0.0886(2) 1.5155(4) 0.8066(3) 0.127 Uiso 1 calc R .
C8 C 0.2707(2) 1.1196(3) 0.8933(2) 0.0398(10) Uani 1 d . .
H8A H 0.2521(2) 1.1337(3) 0.8515(2) 0.048 Uiso 1 calc R .
H8B H 0.3020(2) 1.1607(3) 0.9065(2) 0.048 Uiso 1 calc R .
C9 C 0.24243(15) 0.8921(3) 1.0455(2) 0.0339(10) Uani 1 d . .
C10 C 0.2081(2) 0.8287(3) 1.0578(2) 0.0386(10) Uani 1 d . .
H10A H 0.1864(2) 0.7889(3) 1.0279(2) 0.046 Uiso 1 calc R .
C11 C 0.2059(2) 0.8240(3) 1.1144(2) 0.0481(12) Uani 1 d . .
H11A H 0.1818(2) 0.7818(3) 1.1222(2) 0.058 Uiso 1 calc R .
C12 C 0.2380(2) 0.8793(4) 1.1593(2) 0.0535(13) Uani 1 d . .
C13 C 0.2727(2) 0.9401(4) 1.1465(2) 0.0527(12) Uani 1 d . .
H13A H 0.2951(2) 0.9784(4) 1.1768(2) 0.063 Uiso 1 calc R .
C14 C 0.2757(2) 0.9469(3) 1.0904(2) 0.0413(11) Uani 1 d . .
H14A H 0.3002(2) 0.9886(3) 1.0829(2) 0.050 Uiso 1 calc R .
C15 C 0.2346(3) 0.8728(5) 1.2206(2) 0.089(2) Uani 1 d . .
H15A H 0.2599(3) 0.9165(5) 1.2467(2) 0.133 Uiso 1 calc R .
H15B H 0.2422(3) 0.8073(5) 1.2351(2) 0.133 Uiso 1 calc R .
H15C H 0.1994(3) 0.8904(5) 1.2193(2) 0.133 Uiso 1 calc R .
C16 C 0.29596(15) 0.9608(3) 0.9669(2) 0.0376(10) Uani 1 d . .
H16A H 0.30506(15) 1.0136(3) 0.9956(2) 0.045 Uiso 1 calc R .
H16B H 0.32509(15) 0.9145(3) 0.9781(2) 0.045 Uiso 1 calc R .
C17 C 0.1399(2) 0.8831(3) 0.7917(2) 0.0372(10) Uani 1 d . .
C18 C 0.1554(2) 0.7885(3) 0.7937(2) 0.0550(13) Uani 1 d . .
H18A H 0.1900(2) 0.7710(3) 0.8162(2) 0.066 Uiso 1 calc R .
C19 C 0.1207(2) 0.7193(4) 0.7630(2) 0.0598(13) Uani 1 d . .
H19A H 0.1319(2) 0.6548(4) 0.7657(2) 0.072 Uiso 1 calc R .
C20 C 0.0702(2) 0.7411(4) 0.7284(2) 0.0504(12) Uani 1 d . .
C21 C 0.0548(2) 0.8354(4) 0.7279(2) 0.0582(13) Uani 1 d . .
H21A H 0.0200(2) 0.8523(4) 0.7060(2) 0.070 Uiso 1 calc R .
C22 C 0.0890(2) 0.9059(4) 0.7586(2) 0.0503(12) Uani 1 d . .
H22A H 0.0774(2) 0.9702(4) 0.7569(2) 0.060 Uiso 1 calc R .
C23 C 0.0332(2) 0.6652(4) 0.6931(2) 0.073(2) Uani 1 d . .
H23A H 0.0511(2) 0.6034(4) 0.6990(2) 0.110 Uiso 1 calc R .
H23B H 0.0220(2) 0.6821(4) 0.6516(2) 0.110 Uiso 1 calc R .
H23C H 0.0028(2) 0.6611(4) 0.7058(2) 0.110 Uiso 1 calc R .
C24 C 0.24834(15) 0.9387(3) 0.8477(2) 0.0398(10) Uani 1 d . .
H24A H 0.25044(15) 0.8715(3) 0.8610(2) 0.048 Uiso 1 calc R .
H24B H 0.25912(15) 0.9409(3) 0.8127(2) 0.048 Uiso 1 calc R .
C25 C 0.3485(2) 0.9975(3) 0.8967(2) 0.0381(10) Uani 1 d . .
C26 C 0.3891(2) 1.0534(3) 0.9341(2) 0.0515(12) Uani 1 d . .
H26A H 0.3807(2) 1.1005(3) 0.9576(2) 0.062 Uiso 1 calc R .
C27 C 0.4415(2) 1.0424(4) 0.9383(2) 0.0622(14) Uani 1 d . .
H27A H 0.4675(2) 1.0819(4) 0.9639(2) 0.075 Uiso 1 calc R .
C28 C 0.4548(2) 0.9743(4) 0.9051(3) 0.065(2) Uani 1 d . .
H28A H 0.4902(2) 0.9650(4) 0.9087(3) 0.077 Uiso 1 calc R .
C29 C 0.4166(2) 0.9196(4) 0.8667(2) 0.0632(15) Uani 1 d . .
H29A H 0.4256(2) 0.8743(4) 0.8426(2) 0.076 Uiso 1 calc R .
C30 C 0.3642(2) 0.9304(3) 0.8630(2) 0.0519(12) Uani 1 d . .
H30A H 0.3386(2) 0.8910(3) 0.8367(2) 0.062 Uiso 1 calc R .
C31 C 0.1076(2) 1.0821(3) 1.0088(2) 0.0366(10) Uani 1 d . .
C32 C 0.0684(2) 1.1375(3) 1.0177(2) 0.0501(12) Uani 1 d . .
H32A H 0.0355(2) 1.1423(3) 0.9878(2) 0.060 Uiso 1 calc R .
C33 C 0.0772(2) 1.1856(4) 1.0699(2) 0.0631(14) Uani 1 d . .
H33A H 0.0501(2) 1.2232(4) 1.0753(2) 0.076 Uiso 1 calc R .
C34 C 0.1242(2) 1.1801(4) 1.1140(2) 0.0609(14) Uani 1 d . .
H34A H 0.1297(2) 1.2128(4) 1.1498(2) 0.073 Uiso 1 calc R .
C35 C 0.1637(2) 1.1259(4) 1.1056(2) 0.0654(15) Uani 1 d . .
H35A H 0.1965(2) 1.1209(4) 1.1358(2) 0.079 Uiso 1 calc R .
C36 C 0.1555(2) 1.0790(3) 1.0531(2) 0.0552(13) Uani 1 d . .
H36A H 0.1832(2) 1.0439(3) 1.0474(2) 0.066 Uiso 1 calc R .
C37 C 0.0383(2) 1.0621(3) 0.8903(2) 0.0388(10) Uani 1 d . .
C38 C 0.0397(2) 1.1417(3) 0.8572(2) 0.0602(14) Uani 1 d . .
H38A H 0.0722(2) 1.1671(3) 0.8580(2) 0.072 Uiso 1 calc R .
C39 C -0.0063(2) 1.1849(4) 0.8227(2) 0.076(2) Uani 1 d . .
H39A H -0.0050(2) 1.2400(4) 0.8006(2) 0.091 Uiso 1 calc R .
C40 C -0.0539(2) 1.1481(4) 0.8205(2) 0.069(2) Uani 1 d . .
H40A H -0.0853(2) 1.1778(4) 0.7970(2) 0.083 Uiso 1 calc R .
C41 C -0.0557(2) 1.0679(4) 0.8527(2) 0.0602(13) Uani 1 d . .
H41A H -0.0883(2) 1.0420(4) 0.8511(2) 0.072 Uiso 1 calc R .
C42 C -0.0101(2) 1.0248(3) 0.8875(2) 0.0489(12) Uani 1 d . .
H42A H -0.0118(2) 0.9697(3) 0.9095(2) 0.059 Uiso 1 calc R .
C43 C 0.08547(15) 0.8924(3) 0.9572(2) 0.0365(10) Uani 1 d . .
C44 C 0.0925(2) 0.8194(3) 0.9207(2) 0.0456(11) Uani 1 d . .
H44A H 0.1015(2) 0.8350(3) 0.8873(2) 0.055 Uiso 1 calc R .
C45 C 0.0862(2) 0.7241(3) 0.9338(2) 0.0563(13) Uani 1 d . .
H45A H 0.0906(2) 0.6749(3) 0.9090(2) 0.068 Uiso 1 calc R .
C46 C 0.0735(2) 0.7011(4) 0.9831(2) 0.0573(14) Uani 1 d . .
H46A H 0.0698(2) 0.6361(4) 0.9922(2) 0.069 Uiso 1 calc R .
C47 C 0.0663(2) 0.7724(4) 1.0187(2) 0.0539(13) Uani 1 d . .
H47A H 0.0570(2) 0.7565(4) 1.0519(2) 0.065 Uiso 1 calc R .
C48 C 0.0726(2) 0.8677(3) 1.0060(2) 0.0451(11) Uani 1 d . .
H48A H 0.0680(2) 0.9163(3) 1.0311(2) 0.054 Uiso 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 0.0033 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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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
P Cu S3 127.35(5) . . ?
P Cu S1 121.41(4) . . ?
S3 Cu S1 93.89(4) . . ?
P Cu S2 116.19(4) . . ?
S3 Cu S2 94.12(5) . . ?
S1 Cu S2 96.84(4) . . ?
C1 S1 C8 108.2(2) . . ?
C1 S1 Cu 103.54(13) . . ?
C8 S1 Cu 102.45(14) . . ?
C9 S2 C16 107.7(2) . . ?
C9 S2 Cu 112.09(13) . . ?
C16 S2 Cu 100.61(14) . . ?
C17 S3 C24 107.0(2) . . ?
C17 S3 Cu 112.43(13) . . ?
C24 S3 Cu 102.94(14) . . ?
C43 P C31 104.5(2) . . ?
C43 P C37 104.9(2) . . ?
C31 P C37 102.7(2) . . ?
C43 P Cu 108.65(13) . . ?
C31 P Cu 112.53(14) . . ?
C37 P Cu 122.00(14) . . ?
C25 B C24 109.9(3) . . ?
C25 B C8 108.7(3) . . ?
C24 B C8 110.8(3) . . ?
C25 B C16 103.4(3) . . ?
C24 B C16 111.4(3) . . ?
C8 B C16 112.5(3) . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 S1 125.5(3) . . ?
C6 C1 S1 116.2(3) . . ?
C1 C2 C3 120.2(4) . . ?
C4 C3 C2 122.5(4) . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 C7 121.8(5) . . ?
C5 C4 C7 121.6(5) . . ?
C4 C5 C6 122.4(4) . . ?
C5 C6 C1 120.0(4) . . ?
B C8 S1 112.3(3) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 S2 116.0(3) . . ?
C14 C9 S2 124.5(3) . . ?
C9 C10 C11 119.6(4) . . ?
C12 C11 C10 121.6(4) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C15 120.4(5) . . ?
C13 C12 C15 121.7(5) . . ?
C12 C13 C14 121.9(4) . . ?
C9 C14 C13 119.5(4) . . ?
B C16 S2 112.9(3) . . ?
C18 C17 C22 118.3(4) . . ?
C18 C17 S3 125.1(3) . . ?
C22 C17 S3 116.6(3) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C20 122.3(5) . . ?
C21 C20 C19 116.9(4) . . ?
C21 C20 C23 121.4(5) . . ?
C19 C20 C23 121.7(5) . . ?
C20 C21 C22 121.7(4) . . ?
C17 C22 C21 120.5(4) . . ?
B C24 S3 112.2(3) . . ?
C30 C25 C26 114.8(4) . . ?
C30 C25 B 124.5(4) . . ?
C26 C25 B 120.2(4) . . ?
C27 C26 C25 123.0(5) . . ?
C28 C27 C26 119.7(5) . . ?
C27 C28 C29 119.8(5) . . ?
C28 C29 C30 120.2(5) . . ?
C25 C30 C29 122.4(5) . . ?
C36 C31 C32 117.9(4) . . ?
C36 C31 P 118.1(3) . . ?
C32 C31 P 124.0(3) . . ?
C33 C32 C31 120.4(4) . . ?
C34 C33 C32 121.2(4) . . ?
C33 C34 C35 119.0(5) . . ?
C36 C35 C34 120.1(5) . . ?
C35 C36 C31 121.4(4) . . ?
C38 C37 C42 118.7(4) . . ?
C38 C37 P 118.5(3) . . ?
C42 C37 P 122.5(3) . . ?
C37 C38 C39 120.4(5) . . ?
C40 C39 C38 120.5(5) . . ?
C41 C40 C39 119.5(5) . . ?
C40 C41 C42 120.5(5) . . ?
C41 C42 C37 120.4(4) . . ?
C48 C43 C44 118.9(4) . . ?
C48 C43 P 123.4(3) . . ?
C44 C43 P 117.4(3) . . ?
C45 C44 C43 119.9(4) . . ?
C46 C45 C44 120.2(5) . . ?
C47 C46 C45 120.1(4) . . ?
C46 C47 C48 120.1(4) . . ?
C43 C48 C47 120.8(4) . . ?
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
Cu P 2.1946(12) . ?
Cu S3 2.309(2) . ?
Cu S1 2.3392(12) . ?
Cu S2 2.3551(12) . ?
S1 C1 1.772(4) . ?
S1 C8 1.815(4) . ?
S2 C9 1.779(4) . ?
S2 C16 1.808(4) . ?
S3 C17 1.774(4) . ?
S3 C24 1.817(4) . ?
P C43 1.823(4) . ?
P C31 1.825(4) . ?
P C37 1.827(4) . ?
B C25 1.636(6) . ?
B C24 1.649(6) . ?
B C8 1.659(6) . ?
B C16 1.666(6) . ?
C1 C2 1.365(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.367(7) . ?
C4 C5 1.369(7) . ?
C4 C7 1.495(6) . ?
C5 C6 1.371(6) . ?
C9 C10 1.378(5) . ?
C9 C14 1.379(6) . ?
C10 C11 1.383(6) . ?
C11 C12 1.371(7) . ?
C12 C13 1.368(6) . ?
C12 C15 1.512(6) . ?
C13 C14 1.382(6) . ?
C17 C18 1.373(6) . ?
C17 C22 1.376(6) . ?
C18 C19 1.372(6) . ?
C19 C20 1.372(6) . ?
C20 C21 1.370(7) . ?
C20 C23 1.502(6) . ?
C21 C22 1.378(6) . ?
C25 C30 1.391(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.391(6) . ?
C27 C28 1.359(7) . ?
C28 C29 1.362(7) . ?
C29 C30 1.396(6) . ?
C31 C36 1.374(6) . ?
C31 C32 1.381(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.357(7) . ?
C34 C35 1.374(7) . ?
C35 C36 1.369(6) . ?
C37 C38 1.369(6) . ?
C37 C42 1.386(6) . ?
C38 C39 1.378(7) . ?
C39 C40 1.367(7) . ?
C40 C41 1.365(7) . ?
C41 C42 1.371(6) . ?
C43 C48 1.374(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.382(6) . ?
C45 C46 1.376(7) . ?
C46 C47 1.364(7) . ?
C47 C48 1.379(6) . ?
