#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051661.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_7051661
loop_
_publ_author_name
'Mucha, Bartosz'
'Kłys, Arkadiusz'
'Zakrzewski, Janusz'
'Makal, Anna'
'Woźniak, Krzysztof'
_publ_section_title
;
 Unusual diastereoselective reduction of
 2-propionyl-3,3′,4,4′-tetramethyl-1,1′-diphosphaferrocene
 to the corresponding alcohol by BH3·Me2S. X-Ray diffraction and
 DFT study
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              807
_journal_paper_doi               10.1039/b818242f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C25 H22 Cl Fe O10 P2 W2'
_chemical_formula_weight         1003.37
_chemical_name_systematic
;
?
;
_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                 98.503(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3557(6)
_cell_length_b                   21.277(2)
_cell_length_c                   20.5269(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3177.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51563
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.908
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892
_refine_diff_density_max         5.736
_refine_diff_density_min         -5.543
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+26.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                8334
_reflns_number_total             9276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818242f.txt
_cod_data_source_block           bm1032_07072008_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051661
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
Fe3 Fe 0.51606(10) 0.26707(4) 0.74208(4) 0.02788(18) Uani 1 1 d . . .
P1 P 0.36858(18) 0.23831(7) 0.82631(7) 0.0258(3) Uani 1 1 d . . .
P2 P 0.66867(17) 0.19284(6) 0.69313(6) 0.0195(2) Uani 1 1 d . . .
O1 O 0.5738(6) 0.3362(2) 0.9101(3) 0.0427(12) Uani 1 1 d . . .
H1 H 0.6268 0.3626 0.9369 0.064 Uiso 1 1 calc R . .
C1 C 0.3853(7) 0.3192(3) 0.8083(3) 0.0267(11) Uani 1 1 d . . .
C2 C 0.3089(7) 0.3330(3) 0.7425(3) 0.0249(11) Uani 1 1 d . . .
C3 C 0.2398(7) 0.2780(3) 0.7060(3) 0.0256(11) Uani 1 1 d . . .
C4 C 0.2640(7) 0.2232(3) 0.7456(3) 0.0234(10) Uani 1 1 d . . .
H4 H 0.2272 0.1825 0.7299 0.028 Uiso 1 1 calc R . .
C5 C 0.2901(8) 0.3978(3) 0.7139(3) 0.0327(13) Uani 1 1 d . . .
H5A H 0.1719 0.4158 0.7210 0.049 Uiso 1 1 calc R . .
H5B H 0.2956 0.3958 0.6665 0.049 Uiso 1 1 calc R . .
H5C H 0.3903 0.4243 0.7354 0.049 Uiso 1 1 calc R . .
C6 C 0.1515(8) 0.2773(3) 0.6349(3) 0.0325(13) Uani 1 1 d . . .
H6A H 0.1710 0.2362 0.6156 0.049 Uiso 1 1 calc R . .
H6B H 0.2068 0.3101 0.6107 0.049 Uiso 1 1 calc R . .
H6C H 0.0194 0.2852 0.6323 0.049 Uiso 1 1 calc R . .
C7 C 0.7738(7) 0.2249(4) 0.7680(4) 0.051(2) Uani 1 1 d . . .
H7 H 0.8139 0.2011 0.8066 0.062 Uiso 1 1 calc R . .
C8 C 0.7910(10) 0.2906(6) 0.7634(7) 0.084(5) Uani 1 1 d . . .
C9 C 0.7167(13) 0.3148(4) 0.7011(8) 0.080(4) Uani 1 1 d . . .
C10 C 0.6394(9) 0.2677(3) 0.6566(4) 0.0400(17) Uani 1 1 d . . .
H10 H 0.5800 0.2754 0.6130 0.048 Uiso 1 1 calc R . .
C11 C 0.8894(11) 0.3286(7) 0.8205(8) 0.153(9) Uani 1 1 d . . .
H11A H 1.0209 0.3306 0.8173 0.229 Uiso 1 1 calc R . .
H11B H 0.8722 0.3086 0.8621 0.229 Uiso 1 1 calc R . .
H11C H 0.8386 0.3713 0.8190 0.229 Uiso 1 1 calc R . .
C12 C 0.7272(18) 0.3825(4) 0.6826(10) 0.154(9) Uani 1 1 d . . .
H12A H 0.8331 0.3890 0.6594 0.231 Uiso 1 1 calc R . .
H12B H 0.7412 0.4084 0.7225 0.231 Uiso 1 1 calc R . .
H12C H 0.6143 0.3945 0.6537 0.231 Uiso 1 1 calc R . .
C13 C 0.4624(7) 0.3680(3) 0.8584(3) 0.0295(12) Uani 1 1 d . . .
H13 H 0.5403 0.3981 0.8372 0.035 Uiso 1 1 calc R . .
C14 C 0.3091(7) 0.4046(3) 0.8848(3) 0.0238(10) Uani 1 1 d . . .
H14A H 0.2232 0.4216 0.8472 0.029 Uiso 1 1 calc R . .
H14B H 0.2392 0.3756 0.9095 0.029 Uiso 1 1 calc R . .
C15 C 0.3840(7) 0.4585(3) 0.9297(3) 0.0262(11) Uani 1 1 d . . .
H15A H 0.4628 0.4416 0.9684 0.039 Uiso 1 1 calc R . .
H15B H 0.2815 0.4816 0.9439 0.039 Uiso 1 1 calc R . .
H15C H 0.4558 0.4868 0.9058 0.039 Uiso 1 1 calc R . .
W1 W 0.41998(4) 0.169112(14) 0.923626(12) 0.03575(7) Uani 1 1 d . . .
O16 O 0.2576(7) 0.2746(3) 1.0085(3) 0.0509(14) Uani 1 1 d . . .
O17 O 0.0158(8) 0.1178(3) 0.8800(3) 0.0643(17) Uani 1 1 d . . .
O18 O 0.5726(8) 0.0584(3) 0.8425(3) 0.0478(12) Uani 1 1 d . . .
O19 O 0.8275(8) 0.2208(3) 0.9648(4) 0.075(2) Uani 1 1 d . . .
O20 O 0.4811(16) 0.0814(5) 1.0486(3) 0.109(3) Uani 1 1 d . . .
C16 C 0.3171(9) 0.2374(4) 0.9779(3) 0.0421(16) Uani 1 1 d . . .
C17 C 0.1608(11) 0.1355(4) 0.8962(4) 0.0452(17) Uani 1 1 d . . .
C18 C 0.5199(9) 0.0989(3) 0.8708(3) 0.0367(13) Uani 1 1 d . . .
C19 C 0.6812(10) 0.2035(4) 0.9489(4) 0.054(2) Uani 1 1 d . . .
C20 C 0.4571(16) 0.1125(5) 1.0033(4) 0.071(3) Uani 1 1 d . . .
W2 W 0.64271(2) 0.087310(9) 0.643078(9) 0.01608(5) Uani 1 1 d . . .
O21 O 0.3784(6) 0.1491(2) 0.5230(2) 0.0341(9) Uani 1 1 d . . .
O22 O 1.0059(6) 0.1228(2) 0.5841(2) 0.0325(9) Uani 1 1 d . . .
O23 O 0.9033(6) 0.0275(2) 0.7653(2) 0.0328(9) Uani 1 1 d . . .
O24 O 0.2876(6) 0.0524(2) 0.7086(2) 0.0345(9) Uani 1 1 d . . .
O25 O 0.6287(6) -0.04264(19) 0.5695(2) 0.0310(9) Uani 1 1 d . . .
C21 C 0.4740(7) 0.1267(3) 0.5652(3) 0.0232(10) Uani 1 1 d . . .
C22 C 0.8745(7) 0.1103(2) 0.6040(3) 0.0224(9) Uani 1 1 d . . .
C23 C 0.8091(7) 0.0498(2) 0.7225(3) 0.0227(10) Uani 1 1 d . . .
C24 C 0.4150(7) 0.0649(2) 0.6855(3) 0.0233(10) Uani 1 1 d . . .
C25 C 0.6327(7) 0.0046(2) 0.5967(3) 0.0218(9) Uani 1 1 d . . .
C003 C 0.0335(16) 0.9839(5) 0.9817(6) 0.074(3) Uiso 1 1 d . . .
C035 C 0.2132(18) 0.9958(6) 0.9182(6) 0.086(3) Uiso 1 1 d . . .
C045 C 0.1810(13) 0.9863(5) 0.9888(5) 0.0167(16) Uiso 0.50 1 d P . .
Cl31 Cl 0.0054(7) 0.8976(3) 0.9633(3) 0.0678(12) Uiso 0.50 1 d P . .
C046 C 0.2100(13) 1.0069(5) 1.0118(5) 0.0159(16) Uiso 0.50 1 d P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C8 Fe3 C3 157.9(5) . . ?
C8 Fe3 C9 39.9(5) . . ?
C3 Fe3 C9 121.4(5) . . ?
C8 Fe3 C2 122.2(3) . . ?
C3 Fe3 C2 40.67(19) . . ?
C9 Fe3 C2 103.8(3) . . ?
C8 Fe3 C4 161.4(5) . . ?
C3 Fe3 C4 39.9(2) . . ?
C9 Fe3 C4 157.5(5) . . ?
C2 Fe3 C4 69.2(2) . . ?
C8 Fe3 C10 69.1(4) . . ?
C3 Fe3 C10 103.0(3) . . ?
C9 Fe3 C10 39.8(4) . . ?
C2 Fe3 C10 114.2(3) . . ?
C4 Fe3 C10 122.0(3) . . ?
C8 Fe3 C7 39.6(4) . . ?
C3 Fe3 C7 160.6(3) . . ?
C9 Fe3 C7 68.9(5) . . ?
C2 Fe3 C7 158.1(2) . . ?
C4 Fe3 C7 125.1(3) . . ?
C10 Fe3 C7 74.2(3) . . ?
C8 Fe3 C1 105.3(2) . . ?
C3 Fe3 C1 69.6(2) . . ?
C9 Fe3 C1 115.3(3) . . ?
C2 Fe3 C1 39.7(2) . . ?
C4 Fe3 C1 73.68(19) . . ?
C10 Fe3 C1 147.0(2) . . ?
C7 Fe3 C1 123.2(2) . . ?
C8 Fe3 P1 118.0(4) . . ?
C3 Fe3 P1 75.33(17) . . ?
C9 Fe3 P1 153.7(4) . . ?
C2 Fe3 P1 75.15(17) . . ?
C4 Fe3 P1 47.33(15) . . ?
C10 Fe3 P1 164.06(17) . . ?
C7 Fe3 P1 102.0(3) . . ?
C1 Fe3 P1 47.77(18) . . ?
C8 Fe3 P2 74.23(19) . . ?
C3 Fe3 P2 116.50(15) . . ?
C9 Fe3 P2 74.4(2) . . ?
C2 Fe3 P2 152.82(16) . . ?
C4 Fe3 P2 101.85(14) . . ?
C10 Fe3 P2 47.53(17) . . ?
C7 Fe3 P2 47.34(17) . . ?
C1 Fe3 P2 164.83(19) . . ?
P1 Fe3 P2 118.56(7) . . ?
C4 P1 C1 90.9(3) . . ?
C4 P1 Fe3 61.20(17) . . ?
C1 P1 Fe3 61.31(18) . . ?
C4 P1 W1 130.6(2) . . ?
C1 P1 W1 138.02(19) . . ?
Fe3 P1 W1 138.51(7) . . ?
C7 P2 C10 91.8(4) . . ?
C7 P2 Fe3 61.4(2) . . ?
C10 P2 Fe3 61.3(2) . . ?
C7 P2 W2 135.8(3) . . ?
C10 P2 W2 130.5(3) . . ?
Fe3 P2 W2 144.07(6) . . ?
C2 C1 C13 124.2(6) . . ?
C2 C1 P1 111.8(4) . . ?
C13 C1 P1 123.9(5) . . ?
C2 C1 Fe3 69.2(3) . . ?
C13 C1 Fe3 130.0(4) . . ?
P1 C1 Fe3 70.92(19) . . ?
C1 C2 C3 112.8(5) . . ?
C1 C2 C5 124.4(5) . . ?
C3 C2 C5 122.7(5) . . ?
C1 C2 Fe3 71.0(3) . . ?
C3 C2 Fe3 69.6(3) . . ?
C5 C2 Fe3 130.4(4) . . ?
C4 C3 C2 111.5(5) . . ?
C4 C3 C6 123.1(5) . . ?
C2 C3 C6 125.4(6) . . ?
C4 C3 Fe3 70.7(3) . . ?
C2 C3 Fe3 69.7(3) . . ?
C6 C3 Fe3 127.2(4) . . ?
C3 C4 P1 113.1(4) . . ?
C3 C4 Fe3 69.5(3) . . ?
P1 C4 Fe3 71.47(18) . . ?
C8 C7 P2 111.1(8) . . ?
C8 C7 Fe3 69.2(5) . . ?
P2 C7 Fe3 71.2(2) . . ?
C7 C8 C9 113.3(7) . . ?
C7 C8 C11 121.0(14) . . ?
C9 C8 C11 125.6(13) . . ?
C7 C8 Fe3 71.3(4) . . ?
C9 C8 Fe3 70.2(4) . . ?
C11 C8 Fe3 129.3(5) . . ?
C8 C9 C10 113.0(8) . . ?
C8 C9 C12 123.6(13) . . ?
C10 C9 C12 123.3(14) . . ?
C8 C9 Fe3 69.9(5) . . ?
C10 C9 Fe3 70.9(4) . . ?
C12 C9 Fe3 130.0(6) . . ?
C9 C10 P2 110.7(8) . . ?
C9 C10 Fe3 69.3(5) . . ?
P2 C10 Fe3 71.2(2) . . ?
O1 C13 C1 107.4(5) . . ?
O1 C13 C14 110.6(5) . . ?
C1 C13 C14 111.6(4) . . ?
C15 C14 C13 112.2(4) . . ?
C20 W1 C17 91.3(4) . . ?
C20 W1 C16 90.0(3) . . ?
C17 W1 C16 89.6(3) . . ?
C20 W1 C18 88.7(3) . . ?
C17 W1 C18 89.5(3) . . ?
C16 W1 C18 178.4(3) . . ?
C20 W1 C19 89.9(5) . . ?
C17 W1 C19 178.6(3) . . ?
C16 W1 C19 91.0(3) . . ?
C18 W1 C19 89.9(3) . . ?
C20 W1 P1 179.0(3) . . ?
C17 W1 P1 87.7(2) . . ?
C16 W1 P1 89.6(2) . . ?
C18 W1 P1 91.78(19) . . ?
C19 W1 P1 91.0(3) . . ?
O16 C16 W1 178.6(8) . . ?
O17 C17 W1 178.6(8) . . ?
O18 C18 W1 177.8(6) . . ?
O19 C19 W1 177.4(10) . . ?
O20 C20 W1 178.6(12) . . ?
C25 W2 C22 89.9(2) . . ?
C25 W2 C23 90.6(2) . . ?
C22 W2 C23 88.3(2) . . ?
C25 W2 C21 90.8(2) . . ?
C22 W2 C21 92.2(2) . . ?
C23 W2 C21 178.5(2) . . ?
C25 W2 C24 91.3(2) . . ?
C22 W2 C24 178.0(2) . . ?
C23 W2 C24 90.0(2) . . ?
C21 W2 C24 89.3(2) . . ?
C25 W2 P2 175.28(15) . . ?
C22 W2 P2 85.85(14) . . ?
C23 W2 P2 91.32(15) . . ?
C21 W2 P2 87.32(15) . . ?
C24 W2 P2 93.02(15) . . ?
O21 C21 W2 178.5(5) . . ?
O22 C22 W2 177.9(5) . . ?
O23 C23 W2 177.8(5) . . ?
O24 C24 W2 179.4(5) . . ?
O25 C25 W2 179.0(5) . . ?
C003 C003 C045 113.2(16) 3_577 . ?
C003 C003 C046 87.9(13) 3_577 . ?
C045 C003 C046 25.3(6) . . ?
C003 C003 C046 51.9(10) 3_577 3_577 ?
C045 C003 C046 165.1(11) . 3_577 ?
C046 C003 C046 139.8(8) . 3_577 ?
C003 C003 C045 31.6(9) 3_577 3_577 ?
C045 C003 C045 144.8(10) . 3_577 ?
C046 C003 C045 119.6(8) . 3_577 ?
C046 C003 C045 20.3(4) 3_577 3_577 ?
C003 C003 Cl31 130.7(15) 3_577 . ?
C045 C003 Cl31 98.9(9) . . ?
C046 C003 Cl31 118.9(8) . . ?
C046 C003 Cl31 92.3(7) 3_577 . ?
C045 C003 Cl31 108.7(7) 3_577 . ?
C046 C045 C003 110.2(16) . . ?
C046 C045 C035 121.4(15) . . ?
C003 C045 C035 100.0(11) . . ?
C046 C045 C003 75.1(12) . 3_577 ?
C003 C045 C003 35.2(10) . 3_577 ?
C035 C045 C003 121.4(8) . 3_577 ?
C045 C046 C003 44.5(11) . . ?
C045 C046 C003 84.6(13) . 3_577 ?
C003 C046 C003 40.2(8) . 3_577 ?
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
Fe3 C8 2.067(6) . ?
Fe3 C3 2.070(5) . ?
Fe3 C9 2.070(7) . ?
Fe3 C2 2.072(5) . ?
Fe3 C4 2.086(5) . ?
Fe3 C10 2.092(7) . ?
Fe3 C7 2.094(6) . ?
Fe3 C1 2.095(5) . ?
Fe3 P1 2.2573(18) . ?
Fe3 P2 2.2578(14) . ?
P1 C4 1.751(5) . ?
P1 C1 1.769(6) . ?
P1 W1 2.4653(17) . ?
P2 C7 1.753(6) . ?
P2 C10 1.759(7) . ?
P2 W2 2.4650(13) . ?
O1 C13 1.414(8) . ?
C1 C2 1.416(8) . ?
C1 C13 1.511(7) . ?
C2 C3 1.439(7) . ?
C2 C5 1.497(9) . ?
C3 C4 1.417(9) . ?
C3 C6 1.507(8) . ?
C7 C8 1.408(15) . ?
C8 C9 1.412(17) . ?
C8 C11 1.517(11) . ?
C9 C10 1.418(12) . ?
C9 C12 1.495(13) . ?
C13 C14 1.534(7) . ?
C14 C15 1.522(7) . ?
W1 C20 2.017(9) . ?
W1 C17 2.036(8) . ?
W1 C16 2.044(7) . ?
W1 C18 2.045(7) . ?
W1 C19 2.049(8) . ?
O16 C16 1.138(8) . ?
O17 C17 1.133(10) . ?
O18 C18 1.138(8) . ?
O19 C19 1.139(9) . ?
O20 C20 1.134(12) . ?
W2 C25 1.998(5) . ?
W2 C22 2.048(5) . ?
W2 C23 2.050(5) . ?
W2 C21 2.053(5) . ?
W2 C24 2.056(5) . ?
O21 C21 1.136(7) . ?
O22 C22 1.135(7) . ?
O23 C23 1.139(7) . ?
O24 C24 1.142(7) . ?
O25 C25 1.148(7) . ?
C003 C003 1.18(2) 3_577 ?
C003 C045 1.074(15) . ?
C003 C046 1.439(15) . ?
C003 C046 1.827(15) 3_577 ?
C003 C045 1.882(15) 3_577 ?
C003 Cl31 1.879(13) . ?
C035 C045 1.515(16) . ?
C045 C046 0.656(11) . ?
C045 C003 1.882(15) 3_577 ?
C046 C003 1.827(15) 3_577 ?
