#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:52:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178921 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/50/4115048.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_4115048
loop_
_publ_author_name
'Colin L. Beswick'
'Raquel Terroba'
'Mark A. Greaney'
'Edward I. Stiefel'
_publ_contact_author
;
  Edward I. Stiefel
  101 Hoyt Laboratory
  Department of Chemistry
  Princeton, NJ 08544
;
_publ_contact_author_email       estiefel@princeton.edu
_publ_contact_author_fax         '609 258 6746'
_publ_contact_author_phone       '609 258 2065'
_publ_section_title
;
 [PdS2C2(COOMe)2]6n (n = 0, -1, -2, -3, -4): Hexanuclear Homoleptic
 Palladium Dithiolene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9664
_journal_page_last               9665
_journal_paper_doi               10.1021/ja026079k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C57 H60 O24 Pd6 S12'
_chemical_formula_weight         2152.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                105.8390(10)
_cell_angle_beta                 109.0640(10)
_cell_angle_gamma                106.8990(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4637(6)
_cell_length_b                   12.6975(6)
_cell_length_c                   14.6816(7)
_cell_measurement_temperature    233(2)
_cell_volume                     1919.50(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      233(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13371
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00075(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8302
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.276
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.0880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                7165
_reflns_number_total             8302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026079k_s1.cif
_cod_data_source_block           1_pds10
_cod_database_code               4115048
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
Pd1 Pd 0.130072(17) 0.519207(16) 0.667374(15) 0.02138(6) Uani 1 1 d . . .
Pd2 Pd -0.159051(17) 0.480522(16) 0.554049(15) 0.02166(6) Uani 1 1 d . . .
Pd3 Pd -0.079042(17) 0.288152(16) 0.426240(15) 0.02155(6) Uani 1 1 d . . .
S11 S 0.28427(6) 0.53078(6) 0.61207(5) 0.02459(14) Uani 1 1 d . . .
S12 S 0.21464(6) 0.72637(6) 0.73959(5) 0.02429(14) Uani 1 1 d . . .
S21 S -0.09013(6) 0.68671(6) 0.61869(5) 0.02402(14) Uani 1 1 d . . .
S22 S -0.03165(6) 0.50612(5) 0.71956(5) 0.02362(14) Uani 1 1 d . . .
S31 S 0.05319(6) 0.30691(6) 0.58780(5) 0.02510(14) Uani 1 1 d . . .
S32 S -0.22960(6) 0.26831(6) 0.48542(5) 0.02519(14) Uani 1 1 d . . .
O11 O 0.59189(19) 0.8219(2) 0.7201(2) 0.0538(6) Uani 1 1 d . . .
O12 O 0.5034(2) 0.6372(2) 0.5911(2) 0.0552(7) Uani 1 1 d . . .
O13 O 0.4390(2) 0.9738(2) 0.7711(2) 0.0593(7) Uani 1 1 d . . .
O14 O 0.53126(19) 0.9146(2) 0.89454(18) 0.0519(6) Uani 1 1 d . . .
O21 O 0.0970(2) 0.94448(19) 0.8451(2) 0.0600(7) Uani 1 1 d . . .
O22 O -0.0993(2) 0.86403(18) 0.82224(19) 0.0471(6) Uani 1 1 d . . .
O23 O 0.0783(3) 0.7878(2) 0.97746(18) 0.0655(8) Uani 1 1 d . . .
O24 O 0.1041(3) 0.6174(2) 0.94326(17) 0.0580(7) Uani 1 1 d . . .
O31 O -0.0608(3) 0.1991(3) 0.7799(2) 0.0703(8) Uani 1 1 d . . .
O32 O 0.1248(2) 0.2798(2) 0.78269(19) 0.0618(7) Uani 1 1 d . . .
O33 O -0.2848(3) 0.2702(2) 0.6941(2) 0.0669(8) Uani 1 1 d . . .
O34 O -0.3192(2) 0.0831(2) 0.6027(2) 0.0684(8) Uani 1 1 d . . .
C11 C 0.3906(2) 0.6843(2) 0.6826(2) 0.0268(6) Uani 1 1 d . . .
C12 C 0.3620(2) 0.7649(2) 0.7386(2) 0.0270(6) Uani 1 1 d . . .
C13 C 0.5071(2) 0.7230(3) 0.6688(2) 0.0353(7) Uani 1 1 d . . .
C14 C 0.4491(3) 0.8975(3) 0.8014(2) 0.0366(7) Uani 1 1 d . . .
C15 C 0.6110(4) 0.6663(4) 0.5692(4) 0.100(2) Uani 1 1 d . . .
H15A H 0.5963 0.5996 0.5082 0.149 Uiso 1 1 calc R . .
H15B H 0.6842 0.6805 0.6298 0.149 Uiso 1 1 calc R . .
H15C H 0.6247 0.7381 0.5550 0.149 Uiso 1 1 calc R . .
C16 C 0.6275(4) 1.0370(4) 0.9584(3) 0.0821(15) Uani 1 1 d . . .
H16A H 0.6826 1.0410 1.0248 0.123 Uiso 1 1 calc R . .
H16B H 0.5886 1.0917 0.9720 0.123 Uiso 1 1 calc R . .
H16C H 0.6753 1.0598 0.9210 0.123 Uiso 1 1 calc R . .
C21 C -0.0221(2) 0.7314(2) 0.7572(2) 0.0255(6) Uani 1 1 d . . .
C22 C 0.0037(2) 0.6561(2) 0.7996(2) 0.0254(5) Uani 1 1 d . . .
C23 C 0.0021(3) 0.8596(2) 0.8160(2) 0.0305(6) Uani 1 1 d . . .
C24 C 0.0649(3) 0.6952(3) 0.9167(2) 0.0349(7) Uani 1 1 d . . .
C25 C -0.0989(4) 0.9817(3) 0.8666(3) 0.0613(11) Uani 1 1 d . . .
H25A H -0.1791 0.9715 0.8665 0.092 Uiso 1 1 calc R . .
H25B H -0.0838 1.0261 0.8244 0.092 Uiso 1 1 calc R . .
H25C H -0.0334 1.0260 0.9384 0.092 Uiso 1 1 calc R . .
C26 C 0.1657(5) 0.6469(4) 1.0551(3) 0.0794(14) Uani 1 1 d . . .
H26A H 0.1893 0.5831 1.0652 0.119 Uiso 1 1 calc R . .
H26B H 0.1093 0.6554 1.0862 0.119 Uiso 1 1 calc R . .
H26C H 0.2400 0.7221 1.0888 0.119 Uiso 1 1 calc R . .
C31 C -0.0498(3) 0.2553(2) 0.6414(2) 0.0288(6) Uani 1 1 d . . .
C32 C -0.1694(3) 0.2375(2) 0.5972(2) 0.0275(6) Uani 1 1 d . . .
C33 C 0.0026(3) 0.2410(3) 0.7418(2) 0.0392(7) Uani 1 1 d . . .
C34 C -0.2624(3) 0.2004(3) 0.6392(3) 0.0387(7) Uani 1 1 d . . .
C35 C 0.1834(4) 0.2709(5) 0.8821(4) 0.0937(18) Uani 1 1 d . . .
H35A H 0.2730 0.3017 0.9057 0.141 Uiso 1 1 calc R . .
H35B H 0.1507 0.1872 0.8722 0.141 Uiso 1 1 calc R . .
H35C H 0.1654 0.3178 0.9346 0.141 Uiso 1 1 calc R . .
C36 C -0.4089(5) 0.0390(4) 0.6429(4) 0.0966(17) Uani 1 1 d . . .
H36A H -0.4463 -0.0484 0.6123 0.145 Uiso 1 1 calc R . .
H36B H -0.4737 0.0676 0.6239 0.145 Uiso 1 1 calc R . .
H36C H -0.3659 0.0687 0.7191 0.145 Uiso 1 1 calc R . .
C41 C -0.5048(5) 0.5656(6) 0.8689(4) 0.0861(15) Uani 1 1 d D . .
C42 C -0.4000(5) 0.6527(5) 0.8771(4) 0.0853(15) Uani 1 1 d D . .
H42A H -0.3783 0.7348 0.9137 0.102 Uiso 1 1 calc R . .
C43 C -0.3272(5) 0.6186(6) 0.8312(5) 0.0951(17) Uani 1 1 d . . .
H43A H -0.2555 0.6771 0.8374 0.114 Uiso 1 1 calc R . .
C44 C -0.3606(7) 0.5014(7) 0.7782(5) 0.114(2) Uani 1 1 d . . .
H44A H -0.3103 0.4785 0.7484 0.136 Uiso 1 1 calc R . .
C45 C -0.4657(7) 0.4137(6) 0.7660(6) 0.121(2) Uani 1 1 d . . .
H45A H -0.4887 0.3321 0.7263 0.145 Uiso 1 1 calc R . .
C46 C -0.5360(6) 0.4460(6) 0.8117(5) 0.108(2) Uani 1 1 d D . .
H46A H -0.6074 0.3859 0.8045 0.130 Uiso 1 1 calc R . .
C47 C -0.5818(6) 0.6009(7) 0.9201(5) 0.135(3) Uani 1 1 d D . .
H47A H -0.5459 0.6879 0.9565 0.202 Uiso 1 1 calc R . .
H47B H -0.5833 0.5649 0.9703 0.202 Uiso 1 1 calc R . .
H47C H -0.6663 0.5727 0.8667 0.202 Uiso 1 1 calc R . .
C51 C -0.0726(17) -0.0180(10) 0.4695(15) 0.148(9) Uani 0.50 1 d PGD A -1
C52 C -0.023(3) -0.0171(11) 0.5694(15) 0.16(2) Uani 0.50 1 d PGD A -1
H52A H -0.0749 -0.0393 0.6010 0.192 Uiso 0.50 1 calc PR A -1
C53 C 0.105(3) 0.0166(13) 0.6227(16) 0.187(15) Uani 0.50 1 d PG A -1
H53A H 0.1389 0.0172 0.6903 0.224 Uiso 0.50 1 calc PR A -1
C54 C 0.1826(18) 0.0494(13) 0.576(2) 0.196(19) Uani 0.50 1 d PG A -1
H54A H 0.2688 0.0721 0.6119 0.235 Uiso 0.50 1 calc PR A -1
C55 C 0.132(2) 0.0485(11) 0.476(2) 0.140(8) Uani 0.50 1 d PG A -1
H55A H 0.1849 0.0706 0.4444 0.168 Uiso 0.50 1 calc PR A -1
C56 C 0.005(2) 0.0148(9) 0.4227(16) 0.126(16) Uani 0.50 1 d PGD A -1
H56A H -0.0289 0.0142 0.3551 0.151 Uiso 0.50 1 calc PR A -1
C57 C -0.210(2) -0.065(2) 0.4100(19) 0.21(2) Uani 0.50 1 d PD A -1
H57A H -0.2493 -0.0844 0.4541 0.317 Uiso 0.50 1 calc PR A -1
H57B H -0.2403 -0.1371 0.3472 0.317 Uiso 0.50 1 calc PR A -1
H57C H -0.2312 -0.0044 0.3897 0.317 Uiso 0.50 1 calc PR A -1
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'
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'
Pd Pd -0.9988 1.0072 '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
S12 Pd1 S11 87.93(2) . .
S12 Pd1 S22 92.38(2) . .
S11 Pd1 S22 178.51(2) . .
S12 Pd1 S31 175.94(2) . .
S11 Pd1 S31 88.04(2) . .
S22 Pd1 S31 91.65(2) . .
S12 Pd1 Pd3 47.564(17) . 2_566
S11 Pd1 Pd3 88.420(18) . 2_566
S22 Pd1 Pd3 90.709(17) . 2_566
S31 Pd1 Pd3 131.832(17) . 2_566
S12 Pd1 Pd2 96.064(17) . .
S11 Pd1 Pd2 133.649(18) . .
S22 Pd1 Pd2 44.868(16) . .
S31 Pd1 Pd2 86.400(17) . .
Pd3 Pd1 Pd2 62.792(6) 2_566 .
S22 Pd2 S21 87.43(2) . .
S22 Pd2 S11 175.94(2) . 2_566
S21 Pd2 S11 88.52(2) . 2_566
S22 Pd2 S32 93.13(2) . .
S21 Pd2 S32 179.21(2) . .
S11 Pd2 S32 90.92(2) 2_566 .
S22 Pd2 Pd1 46.389(16) . .
S21 Pd2 Pd1 88.504(17) . .
S11 Pd2 Pd1 133.149(17) 2_566 .
S32 Pd2 Pd1 91.470(17) . .
S22 Pd2 Pd3 95.894(18) . .
S21 Pd2 Pd3 134.724(18) . .
S11 Pd2 Pd3 86.710(17) 2_566 .
S32 Pd2 Pd3 44.662(16) . .
Pd1 Pd2 Pd3 63.616(6) . .
S32 Pd3 S31 87.27(2) . .
S32 Pd3 S21 174.64(2) . 2_566
S31 Pd3 S21 87.43(2) . 2_566
S32 Pd3 S12 92.71(2) . 2_566
S31 Pd3 S12 178.68(2) . 2_566
S21 Pd3 S12 92.58(2) 2_566 2_566
S32 Pd3 Pd1 95.159(18) . 2_566
S31 Pd3 Pd1 133.384(17) . 2_566
S21 Pd3 Pd1 87.935(17) 2_566 2_566
S12 Pd3 Pd1 45.298(16) 2_566 2_566
S32 Pd3 Pd2 46.614(17) . .
S31 Pd3 Pd2 87.350(18) . .
S21 Pd3 Pd2 132.294(17) 2_566 .
S12 Pd3 Pd2 91.669(17) 2_566 .
Pd1 Pd3 Pd2 62.907(7) 2_566 .
C11 S11 Pd1 103.32(9) . .
C11 S11 Pd2 104.02(9) . 2_566
Pd1 S11 Pd2 93.05(2) . 2_566
C12 S12 Pd1 102.67(9) . .
C12 S12 Pd3 104.32(9) . 2_566
Pd1 S12 Pd3 87.14(2) . 2_566
C21 S21 Pd2 103.08(9) . .
C21 S21 Pd3 105.09(9) . 2_566
Pd2 S21 Pd3 92.70(2) . 2_566
C22 S22 Pd2 103.12(9) . .
C22 S22 Pd1 105.97(9) . .
Pd2 S22 Pd1 88.74(2) . .
C31 S31 Pd3 103.31(9) . .
C31 S31 Pd1 103.99(9) . .
Pd3 S31 Pd1 94.65(2) . .
C32 S32 Pd3 103.65(10) . .
C32 S32 Pd2 104.45(9) . .
Pd3 S32 Pd2 88.72(2) . .
C13 O12 C15 116.3(3) . .
C14 O14 C16 115.3(3) . .
C23 O22 C25 118.3(3) . .
C24 O24 C26 116.7(3) . .
C33 O32 C35 115.8(3) . .
C34 O34 C36 114.9(3) . .
C12 C11 C13 121.0(2) . .
C12 C11 S11 121.0(2) . .
C13 C11 S11 117.7(2) . .
C11 C12 C14 123.7(2) . .
C11 C12 S12 122.3(2) . .
C14 C12 S12 113.9(2) . .
O11 C13 O12 124.5(3) . .
O11 C13 C11 123.8(3) . .
O12 C13 C11 111.6(2) . .
O13 C14 O14 126.3(3) . .
O13 C14 C12 123.5(3) . .
O14 C14 C12 110.1(3) . .
C22 C21 C23 126.5(2) . .
C22 C21 S21 121.3(2) . .
C23 C21 S21 112.18(19) . .
C21 C22 C24 121.2(2) . .
C21 C22 S22 121.4(2) . .
C24 C22 S22 117.4(2) . .
O21 C23 O22 125.6(3) . .
O21 C23 C21 124.1(3) . .
O22 C23 C21 110.0(2) . .
O23 C24 O24 124.9(3) . .
O23 C24 C22 122.9(3) . .
O24 C24 C22 112.1(2) . .
C32 C31 C33 120.5(3) . .
C32 C31 S31 121.1(2) . .
C33 C31 S31 118.2(2) . .
C31 C32 C34 125.4(3) . .
C31 C32 S32 121.3(2) . .
C34 C32 S32 113.2(2) . .
O31 C33 O32 124.6(3) . .
O31 C33 C31 122.9(3) . .
O32 C33 C31 112.5(3) . .
O33 C34 O34 125.3(3) . .
O33 C34 C32 123.2(3) . .
O34 C34 C32 111.4(3) . .
C46 C41 C42 118.3(6) . .
C46 C41 C47 121.1(7) . .
C42 C41 C47 120.6(6) . .
C41 C42 C43 120.1(6) . .
C44 C43 C42 119.1(6) . .
C43 C44 C45 122.0(7) . .
C46 C45 C44 119.2(7) . .
C45 C46 C41 121.2(7) . .
C52 C51 C56 120.0 . .
C52 C51 C57 119.1(12) . .
C56 C51 C57 120.7(11) . .
C51 C52 C53 120.0 . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S12 2.3000(6) .
Pd1 S11 2.3011(7) .
Pd1 S22 2.3582(7) .
Pd1 S31 2.3659(7) .
Pd1 Pd3 3.2319(3) 2_566
Pd1 Pd2 3.2563(3) .
Pd2 S22 2.2978(7) .
Pd2 S21 2.3014(7) .
Pd2 S11 2.3657(7) 2_566
Pd2 S32 2.3687(7) .
Pd2 Pd3 3.2586(3) .
Pd3 S32 2.2911(7) .
Pd3 S31 2.3041(7) .
Pd3 S21 2.3696(7) 2_566
Pd3 S12 2.3882(7) 2_566
Pd3 Pd1 3.2319(3) 2_566
S11 C11 1.768(3) .
S11 Pd2 2.3657(7) 2_566
S12 C12 1.764(3) .
S12 Pd3 2.3882(7) 2_566
S21 C21 1.772(3) .
S21 Pd3 2.3696(7) 2_566
S22 C22 1.776(3) .
S31 C31 1.775(3) .
S32 C32 1.768(3) .
O11 C13 1.205(3) .
O12 C13 1.322(4) .
O12 C15 1.448(4) .
O13 C14 1.193(4) .
O14 C14 1.327(4) .
O14 C16 1.455(4) .
O21 C23 1.192(3) .
O22 C23 1.312(3) .
O22 C25 1.455(4) .
O23 C24 1.192(3) .
O24 C24 1.316(4) .
O24 C26 1.449(4) .
O31 C33 1.195(4) .
O32 C33 1.314(4) .
O32 C35 1.455(4) .
O33 C34 1.190(4) .
O34 C34 1.307(4) .
O34 C36 1.471(4) .
C11 C12 1.339(4) .
C11 C13 1.491(4) .
C12 C14 1.516(4) .
C21 C22 1.333(4) .
C21 C23 1.505(4) .
C22 C24 1.497(4) .
C31 C32 1.336(4) .
C31 C33 1.490(4) .
C32 C34 1.501(4) .
C41 C46 1.383(8) .
C41 C42 1.389(7) .
C41 C47 1.490(7) .
C42 C43 1.390(7) .
C43 C44 1.338(8) .
C44 C45 1.371(9) .
C45 C46 1.352(9) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C57 1.485(13) .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
