#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:25:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179919 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021403.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_7021403
loop_
_publ_author_name
'Rossini, Aaron J.'
'Macgregor, Alan W.'
'Smith, Anita S.'
'Schatte, Gabriele'
'Schurko, Robert W.'
'Briand, Glen G.'
_publ_section_title
;
 Structural variation in ethylenediamine and -diphosphine adducts of
 (2,6-Me2C6H3S)2Pb: a single crystal X-ray diffraction and (207)Pb
 solid-state NMR spectroscopy study.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9533
_journal_page_last               9546
_journal_paper_doi               10.1039/c3dt33070b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C58 H60 P2 Pb2 S4'
_chemical_formula_sum            'C58 H60 P2 Pb2 S4'
_chemical_formula_weight         1361.62
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'manual editing of SHELXL-2012 template'
_cell_angle_alpha                87.0455(9)
_cell_angle_beta                 71.5348(10)
_cell_angle_gamma                81.6016(7)
_cell_formula_units_Z            1
_cell_length_a                   10.0551(2)
_cell_length_b                   11.3774(2)
_cell_length_c                   12.8875(3)
_cell_measurement_reflns_used    30250
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     1383.42(5)
_computing_cell_refinement       'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_data_collection       'COLLECT, Bruker AXS/Nonius'
_computing_data_reduction        'HKL DENZO and SCALEPACK, Bruker AXS/Nonius'
_computing_molecular_graphics    'XP (SHELXTL-NT v6.14, Bruker AXS)'
_computing_publication_material  'WinGX v1.80.05 2009 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (BruKer AXS-Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    6.321
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0239P)²+3.7127P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6041
_reflns_number_total             6863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt33070b.txt
_cod_data_source_block           11
_cod_database_code               7021403
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.743
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.55694(2) 0.81671(2) 0.08521(2) 0.02161(6) Uani 1 1 d . .
P1 P 0.56350(12) 0.66837(9) -0.08514(9) 0.0164(2) Uani 1 1 d . .
S1 S 0.30522(13) 0.75862(10) 0.18182(10) 0.0273(3) Uani 1 1 d . .
S2 S 0.69838(13) 0.63555(10) 0.15520(10) 0.0254(3) Uani 1 1 d . .
C1 C 0.4663(5) 0.5423(4) -0.0356(4) 0.0197(9) Uani 1 1 d . .
H1A H 0.3676 0.5722 0.0075 0.024 Uiso 1 1 calc R U
H1B H 0.4634 0.4982 -0.0989 0.024 Uiso 1 1 calc R U
C11 C 0.2207(5) 0.9063(4) 0.2202(4) 0.0221(9) Uani 1 1 d . .
C12 C 0.1795(5) 0.9837(4) 0.1445(4) 0.0242(10) Uani 1 1 d . .
C13 C 0.1126(5) 1.0988(4) 0.1774(5) 0.0317(11) Uani 1 1 d . .
H13 H 0.0856 1.1522 0.1261 0.038 Uiso 1 1 calc . U
C14 C 0.0857(5) 1.1351(4) 0.2825(5) 0.0347(12) Uani 1 1 d . .
H14 H 0.0419 1.2137 0.3035 0.042 Uiso 1 1 calc . U
C15 C 0.1223(6) 1.0574(5) 0.3581(5) 0.0354(12) Uani 1 1 d . .
H15 H 0.1002 1.0828 0.4314 0.042 Uiso 1 1 calc . U
C16 C 0.1906(5) 0.9430(5) 0.3293(4) 0.0297(11) Uani 1 1 d . .
C17 C 0.2024(6) 0.9452(4) 0.0293(4) 0.0330(12) Uani 1 1 d . .
H17A H 0.3040 0.9343 -0.0108 0.040 Uiso 1 1 calc R U
H17B H 0.1534 1.0062 -0.0072 0.040 Uiso 1 1 calc R U
H17C H 0.1649 0.8701 0.0311 0.040 Uiso 1 1 calc R U
C18 C 0.2306(7) 0.8617(5) 0.4131(5) 0.0435(14) Uani 1 1 d . .
H18A H 0.1977 0.9017 0.4841 0.052 Uiso 1 1 calc R U
H18B H 0.3338 0.8410 0.3909 0.052 Uiso 1 1 calc R U
H18C H 0.1866 0.7892 0.4192 0.052 Uiso 1 1 calc R U
C21 C 0.6965(5) 0.6967(4) 0.2801(4) 0.0207(9) Uani 1 1 d . .
C22 C 0.7992(5) 0.7681(4) 0.2809(4) 0.0226(9) Uani 1 1 d . .
C23 C 0.8004(6) 0.8088(4) 0.3805(4) 0.0331(12) Uani 1 1 d . .
H23 H 0.8698 0.8566 0.3818 0.040 Uiso 1 1 calc . U
C24 C 0.7033(7) 0.7813(5) 0.4766(5) 0.0398(14) Uani 1 1 d . .
H24 H 0.7059 0.8097 0.5439 0.048 Uiso 1 1 calc . U
C25 C 0.6006(6) 0.7116(5) 0.4758(4) 0.0350(12) Uani 1 1 d . .
H25 H 0.5322 0.6943 0.5427 0.042 Uiso 1 1 calc . U
C26 C 0.5971(5) 0.6670(4) 0.3784(4) 0.0252(10) Uani 1 1 d . .
C27 C 0.9097(6) 0.8009(5) 0.1770(4) 0.0359(12) Uani 1 1 d . .
H27A H 0.9439 0.8739 0.1888 0.043 Uiso 1 1 calc R U
H27B H 0.8676 0.8137 0.1177 0.043 Uiso 1 1 calc R U
H27C H 0.9890 0.7363 0.1573 0.043 Uiso 1 1 calc R U
C28 C 0.4887(6) 0.5888(5) 0.3800(5) 0.0359(12) Uani 1 1 d . .
H28A H 0.5362 0.5091 0.3550 0.043 Uiso 1 1 calc R U
H28B H 0.4349 0.6222 0.3314 0.043 Uiso 1 1 calc R U
H28C H 0.4241 0.5839 0.4547 0.043 Uiso 1 1 calc R U
C31 C 0.7323(5) 0.6045(4) -0.1786(4) 0.0194(9) Uani 1 1 d . .
C32 C 0.8505(5) 0.5805(4) -0.1422(4) 0.0284(11) Uani 1 1 d . .
H32 H 0.8429 0.5995 -0.0695 0.034 Uiso 1 1 calc . U
C33 C 0.9788(6) 0.5288(5) -0.2122(5) 0.0395(13) Uani 1 1 d . .
H33 H 1.0592 0.5130 -0.1874 0.047 Uiso 1 1 calc . U
C34 C 0.9905(6) 0.5000(5) -0.3181(4) 0.0409(14) Uani 1 1 d . .
H34 H 1.0784 0.4639 -0.3656 0.049 Uiso 1 1 calc . U
C35 C 0.8747(6) 0.5240(5) -0.3543(4) 0.0409(14) Uani 1 1 d . .
H35 H 0.8828 0.5048 -0.4271 0.049 Uiso 1 1 calc . U
C36 C 0.7463(5) 0.5760(4) -0.2850(4) 0.0296(11) Uani 1 1 d . .
H36 H 0.6667 0.5923 -0.3108 0.036 Uiso 1 1 calc . U
C41 C 0.4699(5) 0.7523(4) -0.1711(3) 0.0193(9) Uani 1 1 d . .
C42 C 0.3517(5) 0.7173(4) -0.1881(4) 0.0290(11) Uani 1 1 d . .
H42 H 0.3196 0.6448 -0.1576 0.035 Uiso 1 1 calc . U
C43 C 0.2809(6) 0.7887(5) -0.2499(5) 0.0386(13) Uani 1 1 d . .
H43 H 0.2004 0.7646 -0.2618 0.046 Uiso 1 1 calc . U
C44 C 0.3260(7) 0.8944(5) -0.2942(5) 0.0434(15) Uani 1 1 d . .
H44 H 0.2756 0.9435 -0.3350 0.052 Uiso 1 1 calc . U
C45 C 0.4451(6) 0.9288(4) -0.2790(4) 0.0335(12) Uani 1 1 d . .
H45 H 0.4777 1.0005 -0.3111 0.040 Uiso 1 1 calc . U
C46 C 0.5168(5) 0.8590(4) -0.2172(4) 0.0251(10) Uani 1 1 d . .
H46 H 0.5977 0.8833 -0.2061 0.030 Uiso 1 1 calc . U
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'
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'
Pb Pb -3.3944 10.1111 '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
S1 Pb1 S2 96.86(4) .
S1 Pb1 P1 85.43(4) .
S2 Pb1 P1 86.84(3) .
C31 P1 C41 105.3(2) .
C31 P1 C1 105.0(2) .
C41 P1 C1 104.4(2) .
C31 P1 Pb1 119.77(15) .
C41 P1 Pb1 108.43(14) .
C1 P1 Pb1 112.64(15) .
C11 S1 Pb1 95.85(15) .
C21 S2 Pb1 98.91(14) .
C1 C1 P1 112.1(4) 2_665
C1 C1 H1A 109.2 2_665
P1 C1 H1A 109.2 .
C1 C1 H1B 109.2 2_665
P1 C1 H1B 109.2 .
H1A C1 H1B 107.9 .
C12 C11 C16 120.1(4) .
C12 C11 S1 120.6(4) .
C16 C11 S1 119.3(4) .
C11 C12 C13 119.2(4) .
C11 C12 C17 121.5(4) .
C13 C12 C17 119.3(4) .
C14 C13 C12 120.7(5) .
C14 C13 H13 119.7 .
C12 C13 H13 119.7 .
C13 C14 C15 120.0(4) .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
C14 C15 C16 121.5(5) .
C14 C15 H15 119.3 .
C16 C15 H15 119.3 .
C15 C16 C11 118.4(5) .
C15 C16 C18 120.0(5) .
C11 C16 C18 121.6(5) .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C26 C21 C22 120.4(4) .
C26 C21 S2 119.3(3) .
C22 C21 S2 120.2(4) .
C23 C22 C21 118.9(4) .
C23 C22 C27 118.9(4) .
C21 C22 C27 122.2(4) .
C24 C23 C22 121.1(5) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C23 C24 C25 120.0(5) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C26 C25 C24 120.9(5) .
C26 C25 H25 119.6 .
C24 C25 H25 119.6 .
C25 C26 C21 118.6(4) .
C25 C26 C28 119.9(5) .
C21 C26 C28 121.5(4) .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C36 C31 C32 118.8(4) .
C36 C31 P1 121.4(4) .
C32 C31 P1 119.7(3) .
C33 C32 C31 120.1(5) .
C33 C32 H32 120.0 .
C31 C32 H32 120.0 .
C34 C33 C32 120.3(5) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 119.9(5) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 120.2(5) .
C34 C35 H35 119.9 .
C36 C35 H35 119.9 .
C35 C36 C31 120.8(5) .
C35 C36 H36 119.6 .
C31 C36 H36 119.6 .
C42 C41 C46 119.6(4) .
C42 C41 P1 122.6(3) .
C46 C41 P1 117.7(3) .
C43 C42 C41 119.6(5) .
C43 C42 H42 120.2 .
C41 C42 H42 120.2 .
C44 C43 C42 120.7(5) .
C44 C43 H43 119.6 .
C42 C43 H43 119.6 .
C43 C44 C45 119.9(5) .
C43 C44 H44 120.1 .
C45 C44 H44 120.1 .
C46 C45 C44 120.2(5) .
C46 C45 H45 119.9 .
C44 C45 H45 119.9 .
C45 C46 C41 119.9(5) .
C45 C46 H46 120.1 .
C41 C46 H46 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 S1 2.6079(13) .
Pb1 S2 2.6171(11) .
Pb1 P1 2.8161(11) .
P1 C31 1.815(5) .
P1 C41 1.821(4) .
P1 C1 1.828(4) .
S1 C11 1.787(4) .
S2 C21 1.779(4) .
C1 C1 1.530(8) 2_665
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C11 C12 1.399(6) .
C11 C16 1.413(7) .
C12 C13 1.402(7) .
C12 C17 1.507(7) .
C13 C14 1.368(8) .
C13 H13 0.9500 .
C14 C15 1.382(8) .
C14 H14 0.9500 .
C15 C16 1.390(7) .
C15 H15 0.9500 .
C16 C18 1.500(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C26 1.404(7) .
C21 C22 1.407(6) .
C22 C23 1.391(7) .
C22 C27 1.514(7) .
C23 C24 1.366(8) .
C23 H23 0.9500 .
C24 C25 1.393(8) .
C24 H24 0.9500 .
C25 C26 1.391(7) .
C25 H25 0.9500 .
C26 C28 1.499(7) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C31 C36 1.385(6) .
C31 C32 1.397(6) .
C32 C33 1.386(7) .
C32 H32 0.9500 .
C33 C34 1.385(8) .
C33 H33 0.9500 .
C34 C35 1.373(8) .
C34 H34 0.9500 .
C35 C36 1.385(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.389(6) .
C41 C46 1.402(6) .
C42 C43 1.388(7) .
C42 H42 0.9500 .
C43 C44 1.379(8) .
C43 H43 0.9500 .
C44 C45 1.385(8) .
C44 H44 0.9500 .
C45 C46 1.384(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C31 P1 C1 C1 67.1(5) 2_665
C41 P1 C1 C1 177.7(4) 2_665
Pb1 P1 C1 C1 -64.8(5) 2_665
Pb1 S1 C11 C12 80.6(4) .
Pb1 S1 C11 C16 -102.0(4) .
C16 C11 C12 C13 2.2(7) .
S1 C11 C12 C13 179.6(4) .
C16 C11 C12 C17 -176.5(4) .
S1 C11 C12 C17 1.0(6) .
C11 C12 C13 C14 -1.0(7) .
C17 C12 C13 C14 177.7(5) .
C12 C13 C14 C15 -1.2(8) .
C13 C14 C15 C16 2.1(8) .
C14 C15 C16 C11 -0.9(8) .
C14 C15 C16 C18 179.1(5) .
C12 C11 C16 C15 -1.2(7) .
S1 C11 C16 C15 -178.7(4) .
C12 C11 C16 C18 178.8(5) .
S1 C11 C16 C18 1.3(7) .
Pb1 S2 C21 C26 99.2(3) .
Pb1 S2 C21 C22 -84.7(3) .
C26 C21 C22 C23 -0.1(7) .
S2 C21 C22 C23 -176.2(4) .
C26 C21 C22 C27 179.1(4) .
S2 C21 C22 C27 3.1(6) .
C21 C22 C23 C24 -0.4(7) .
C27 C22 C23 C24 -179.7(5) .
C22 C23 C24 C25 -0.2(8) .
C23 C24 C25 C26 1.4(8) .
C24 C25 C26 C21 -2.0(7) .
C24 C25 C26 C28 177.9(5) .
C22 C21 C26 C25 1.3(7) .
S2 C21 C26 C25 177.4(4) .
C22 C21 C26 C28 -178.5(4) .
S2 C21 C26 C28 -2.5(6) .
C41 P1 C31 C36 -29.7(4) .
C1 P1 C31 C36 80.2(4) .
Pb1 P1 C31 C36 -152.0(3) .
C41 P1 C31 C32 152.0(4) .
C1 P1 C31 C32 -98.1(4) .
Pb1 P1 C31 C32 29.7(4) .
C36 C31 C32 C33 -0.1(7) .
P1 C31 C32 C33 178.3(4) .
C31 C32 C33 C34 -0.4(8) .
C32 C33 C34 C35 0.7(9) .
C33 C34 C35 C36 -0.4(9) .
C34 C35 C36 C31 -0.1(9) .
C32 C31 C36 C35 0.3(7) .
P1 C31 C36 C35 -178.0(4) .
C31 P1 C41 C42 110.3(4) .
C1 P1 C41 C42 -0.1(4) .
Pb1 P1 C41 C42 -120.4(4) .
C31 P1 C41 C46 -72.7(4) .
C1 P1 C41 C46 177.0(3) .
Pb1 P1 C41 C46 56.6(4) .
C46 C41 C42 C43 -0.4(7) .
P1 C41 C42 C43 176.5(4) .
C41 C42 C43 C44 -0.3(8) .
C42 C43 C44 C45 1.4(9) .
C43 C44 C45 C46 -1.7(9) .
C44 C45 C46 C41 0.9(8) .
C42 C41 C46 C45 0.2(7) .
P1 C41 C46 C45 -177.0(4) .
