#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013384.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_7013384
loop_
_publ_author_name
'Chen, Chi-Tien'
'Huang, Chi-An'
'Huang, Bor-Hunn'
_publ_section_title
;
 Aluminium metal complexes supported by amine bis-phenolate ligands as
 catalysts for ring-opening polymerization of ?-caprolactone
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3799
_journal_paper_doi               10.1039/b307365c
_journal_year                    2003
_chemical_formula_sum            'C40.5 H56.5 Al N2 O2'
_chemical_formula_weight         630.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7989(10)
_cell_length_b                   15.3016(10)
_cell_length_c                   17.3809(11)
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.983
_cell_measurement_theta_min      2.991
_cell_volume                     3952.1(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21971
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5348
_reflns_number_total             7780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307365c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C40.50 H56.50 Al N2 O2'
_cod_database_code               7013384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al Al 0.07059(4) 0.34591(3) 0.23027(4) 0.04472(19) Uani 1 1 d . . .
O1 O -0.04177(9) 0.34574(9) 0.16513(9) 0.0540(4) Uani 1 1 d . . .
O2 O 0.15705(10) 0.28625(9) 0.21222(10) 0.0609(4) Uani 1 1 d . . .
N1 N 0.03880(10) 0.22280(10) 0.28173(9) 0.0431(4) Uani 1 1 d . . .
N2 N 0.09310(12) 0.37389(11) 0.35136(10) 0.0532(4) Uani 1 1 d . . .
C1 C -0.11433(13) 0.29218(12) 0.14069(12) 0.0473(5) Uani 1 1 d . . .
C2 C -0.17920(14) 0.30043(13) 0.06297(13) 0.0522(5) Uani 1 1 d . . .
C3 C -0.25404(14) 0.24622(14) 0.04416(14) 0.0586(6) Uani 1 1 d . . .
H3A H -0.2974 0.2509 -0.0076 0.070 Uiso 1 1 calc R . .
C4 C -0.26815(14) 0.18512(14) 0.09824(15) 0.0588(6) Uani 1 1 d . . .
C5 C -0.20121(13) 0.17711(13) 0.17369(13) 0.0524(5) Uani 1 1 d . . .
H5A H -0.2072 0.1356 0.2106 0.063 Uiso 1 1 calc R . .
C6 C -0.12480(13) 0.23016(12) 0.19564(12) 0.0457(5) Uani 1 1 d . . .
C7 C -0.05681(12) 0.22471(13) 0.27991(12) 0.0475(5) Uani 1 1 d . . .
H7A H -0.0683 0.1724 0.3063 0.057 Uiso 1 1 calc R . .
H7B H -0.0645 0.2746 0.3114 0.057 Uiso 1 1 calc R . .
C8 C 0.05083(13) 0.14605(12) 0.23411(13) 0.0482(5) Uani 1 1 d . . .
H8A H 0.0103 0.1519 0.1782 0.058 Uiso 1 1 calc R . .
H8B H 0.0336 0.0938 0.2567 0.058 Uiso 1 1 calc R . .
C9 C 0.14500(13) 0.13407(12) 0.23311(12) 0.0450(4) Uani 1 1 d . . .
C10 C 0.18106(13) 0.05081(12) 0.23850(12) 0.0486(5) Uani 1 1 d . . .
H10A H 0.1488 0.0039 0.2485 0.058 Uiso 1 1 calc R . .
C11 C 0.26311(14) 0.03519(13) 0.22947(13) 0.0517(5) Uani 1 1 d . . .
C12 C 0.31015(15) 0.10838(14) 0.21838(16) 0.0624(6) Uani 1 1 d . . .
H12A H 0.3662 0.0995 0.2133 0.075 Uiso 1 1 calc R . .
C13 C 0.27889(14) 0.19383(13) 0.21440(15) 0.0590(6) Uani 1 1 d . . .
C14 C 0.19300(13) 0.20634(12) 0.22000(13) 0.0495(5) Uani 1 1 d . . .
C15 C -0.16722(17) 0.36765(15) 0.00114(14) 0.0626(6) Uani 1 1 d . . .
C16 C -0.16248(19) 0.46110(15) 0.03569(15) 0.0746(7) Uani 1 1 d . . .
H16A H -0.1136 0.4649 0.0867 0.112 Uiso 1 1 calc R . .
H16B H -0.2179 0.4746 0.0443 0.112 Uiso 1 1 calc R . .
H16C H -0.1530 0.5020 -0.0025 0.112 Uiso 1 1 calc R . .
C17 C -0.0809(2) 0.34732(19) -0.01688(17) 0.0847(8) Uani 1 1 d . . .
H17A H -0.0305 0.3479 0.0333 0.127 Uiso 1 1 calc R . .
H17B H -0.0721 0.3906 -0.0534 0.127 Uiso 1 1 calc R . .
H17C H -0.0858 0.2907 -0.0418 0.127 Uiso 1 1 calc R . .
C18 C -0.2463(2) 0.3662(2) -0.08084(17) 0.0941(9) Uani 1 1 d . . .
H18A H -0.2360 0.4088 -0.1172 0.141 Uiso 1 1 calc R . .
H18B H -0.3012 0.3797 -0.0713 0.141 Uiso 1 1 calc R . .
H18C H -0.2508 0.3092 -0.1050 0.141 Uiso 1 1 calc R . .
C19 C -0.35367(16) 0.12815(17) 0.07612(18) 0.0735(7) Uani 1 1 d . . .
C20 C -0.3838(3) 0.1187(4) 0.1505(3) 0.177(2) Uani 1 1 d . . .
H20A H -0.4369 0.0831 0.1363 0.266 Uiso 1 1 calc R . .
H20B H -0.3966 0.1753 0.1675 0.266 Uiso 1 1 calc R . .
H20C H -0.3367 0.0916 0.1944 0.266 Uiso 1 1 calc R . .
C21 C -0.4296(3) 0.1692(4) 0.0113(5) 0.271(5) Uani 1 1 d . . .
H21A H -0.4139 0.1765 -0.0371 0.406 Uiso 1 1 calc R . .
H21B H -0.4423 0.2252 0.0297 0.406 Uiso 1 1 calc R . .
H21C H -0.4818 0.1325 -0.0009 0.406 Uiso 1 1 calc R . .
C22 C -0.3327(3) 0.0375(2) 0.0551(4) 0.165(2) Uani 1 1 d . . .
H22A H -0.3139 0.0397 0.0081 0.248 Uiso 1 1 calc R . .
H22B H -0.3855 0.0017 0.0432 0.248 Uiso 1 1 calc R . .
H22C H -0.2854 0.0132 0.1006 0.248 Uiso 1 1 calc R . .
C23 C 0.29895(16) -0.05824(15) 0.23208(16) 0.0646(6) Uani 1 1 d . . .
C24 C 0.3091(3) -0.09935(19) 0.3135(2) 0.1042(11) Uani 1 1 d . . .
H24A H 0.2521 -0.0987 0.3220 0.156 Uiso 1 1 calc R . .
H24B H 0.3524 -0.0669 0.3564 0.156 Uiso 1 1 calc R . .
H24C H 0.3293 -0.1586 0.3141 0.156 Uiso 1 1 calc R . .
C25 C 0.3898(2) -0.0614(2) 0.2186(2) 0.1076(11) Uani 1 1 d . . .
H25A H 0.3839 -0.0357 0.1667 0.161 Uiso 1 1 calc R . .
H25B H 0.4088 -0.1211 0.2194 0.161 Uiso 1 1 calc R . .
H25C H 0.4336 -0.0294 0.2614 0.161 Uiso 1 1 calc R . .
C26 C 0.2318(2) -0.11223(19) 0.1652(3) 0.1151(13) Uani 1 1 d . . .
H26A H 0.1745 -0.1117 0.1730 0.173 Uiso 1 1 calc R . .
H26B H 0.2530 -0.1713 0.1678 0.173 Uiso 1 1 calc R . .
H26C H 0.2256 -0.0877 0.1127 0.173 Uiso 1 1 calc R . .
C27 C 0.33619(18) 0.27272(17) 0.2040(2) 0.0892(10) Uani 1 1 d . . .
C28 C 0.4264(2) 0.2426(2) 0.1982(3) 0.1360(18) Uani 1 1 d . . .
H28A H 0.4591 0.2103 0.2465 0.204 Uiso 1 1 calc R . .
H28B H 0.4609 0.2927 0.1934 0.204 Uiso 1 1 calc R . .
H28C H 0.4156 0.2060 0.1510 0.204 Uiso 1 1 calc R . .
C29 C 0.2861(2) 0.3240(2) 0.1265(3) 0.1155(13) Uani 1 1 d . . .
H29A H 0.3223 0.3726 0.1213 0.173 Uiso 1 1 calc R . .
H29B H 0.2302 0.3451 0.1296 0.173 Uiso 1 1 calc R . .
H29C H 0.2744 0.2866 0.0797 0.173 Uiso 1 1 calc R . .
C30 C 0.3560(2) 0.3321(2) 0.2803(3) 0.1239(14) Uani 1 1 d . . .
H30A H 0.3876 0.2991 0.3285 0.186 Uiso 1 1 calc R . .
H30B H 0.3003 0.3532 0.2841 0.186 Uiso 1 1 calc R . .
H30C H 0.3923 0.3807 0.2755 0.186 Uiso 1 1 calc R . .
C31 C 0.09844(14) 0.21885(14) 0.36755(12) 0.0524(5) Uani 1 1 d . . .
H31A H 0.1584 0.2011 0.3705 0.063 Uiso 1 1 calc R . .
H31B H 0.0757 0.1765 0.3973 0.063 Uiso 1 1 calc R . .
C32 C 0.10156(14) 0.30757(14) 0.40432(13) 0.0544(5) Uani 1 1 d . . .
C33 C 0.11227(17) 0.3228(2) 0.48548(15) 0.0766(7) Uani 1 1 d . . .
H33A H 0.1172 0.2764 0.5214 0.092 Uiso 1 1 calc R . .
C34 C 0.1156(2) 0.4084(2) 0.51230(18) 0.0975(10) Uani 1 1 d . . .
H34A H 0.1236 0.4199 0.5669 0.117 Uiso 1 1 calc R . .
C35 C 0.1071(2) 0.4755(2) 0.45902(18) 0.0904(9) Uani 1 1 d . . .
H35A H 0.1085 0.5332 0.4763 0.108 Uiso 1 1 calc R . .
C36 C 0.09640(17) 0.45633(15) 0.37901(15) 0.0685(6) Uani 1 1 d . . .
H36A H 0.0912 0.5022 0.3426 0.082 Uiso 1 1 calc R . .
C37 C 0.10425(17) 0.46150(13) 0.19814(16) 0.0642(6) Uani 1 1 d . . .
H37A H 0.0916 0.4627 0.1401 0.096 Uiso 1 1 calc R . .
H37B H 0.1673 0.4715 0.2258 0.096 Uiso 1 1 calc R . .
H37C H 0.0702 0.5063 0.2130 0.096 Uiso 1 1 calc R . .
C38 C 0.3739(7) 0.1440(8) 0.4530(7) 0.166(4) Uani 0.50 1 d P . .
H38A H 0.3368 0.1385 0.4864 0.249 Uiso 0.50 1 calc PR . .
H38B H 0.3375 0.1375 0.3965 0.249 Uiso 0.50 1 calc PR . .
H38C H 0.4021 0.2004 0.4614 0.249 Uiso 0.50 1 calc PR . .
C39 C 0.4411(6) 0.0781(7) 0.4747(7) 0.207(4) Uani 1 1 d . . .
C40 C 0.4346(5) 0.0133(8) 0.5290(6) 0.196(3) Uani 1 1 d . . .
H40A H 0.3887 0.0183 0.5510 0.235 Uiso 1 1 calc R . .
C41 C 0.4936(8) -0.0605(7) 0.5533(5) 0.228(4) Uani 1 1 d . . .
H41A H 0.4849 -0.0986 0.5917 0.274 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 0.0033 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'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 '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
O1 Al O2 124.22(8) . . ?
O1 Al C37 97.43(9) . . ?
O2 Al C37 96.55(8) . . ?
O1 Al N2 116.53(7) . . ?
O2 Al N2 114.58(8) . . ?
C37 Al N2 97.64(9) . . ?
O1 Al N1 86.60(6) . . ?
O2 Al N1 85.81(6) . . ?
C37 Al N1 172.99(9) . . ?
N2 Al N1 75.40(7) . . ?
C1 O1 Al 140.12(12) . . ?
C14 O2 Al 141.92(12) . . ?
C31 N1 C8 111.93(15) . . ?
C31 N1 C7 108.42(14) . . ?
C8 N1 C7 108.79(15) . . ?
C31 N1 Al 106.83(11) . . ?
C8 N1 Al 110.97(11) . . ?
C7 N1 Al 109.86(11) . . ?
C32 N2 C36 118.69(19) . . ?
C32 N2 Al 119.04(14) . . ?
C36 N2 Al 122.22(16) . . ?
O1 C1 C6 118.76(18) . . ?
O1 C1 C2 120.89(17) . . ?
C6 C1 C2 120.32(18) . . ?
C3 C2 C1 117.38(19) . . ?
C3 C2 C15 122.0(2) . . ?
C1 C2 C15 120.66(19) . . ?
C2 C3 C4 124.0(2) . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C19 122.5(2) . . ?
C5 C4 C19 120.6(2) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 C1 120.06(19) . . ?
C5 C6 C7 120.12(17) . . ?
C1 C6 C7 119.70(17) . . ?
C6 C7 N1 113.88(15) . . ?
N1 C8 C9 114.63(16) . . ?
C10 C9 C14 120.21(17) . . ?
C10 C9 C8 119.78(16) . . ?
C14 C9 C8 119.80(17) . . ?
C11 C10 C9 122.19(18) . . ?
C10 C11 C12 116.28(18) . . ?
C10 C11 C23 120.71(18) . . ?
C12 C11 C23 123.01(19) . . ?
C13 C12 C11 124.43(19) . . ?
C12 C13 C14 117.33(18) . . ?
C12 C13 C27 121.62(19) . . ?
C14 C13 C27 121.05(19) . . ?
O2 C14 C13 120.32(17) . . ?
O2 C14 C9 120.22(17) . . ?
C13 C14 C9 119.45(17) . . ?
C16 C15 C17 109.8(2) . . ?
C16 C15 C18 106.9(2) . . ?
C17 C15 C18 107.8(2) . . ?
C16 C15 C2 110.33(18) . . ?
C17 C15 C2 109.58(19) . . ?
C18 C15 C2 112.4(2) . . ?
C21 C19 C22 113.4(4) . . ?
C21 C19 C20 106.3(4) . . ?
C22 C19 C20 106.0(4) . . ?
C21 C19 C4 111.4(3) . . ?
C22 C19 C4 109.6(2) . . ?
C20 C19 C4 109.9(2) . . ?
C24 C23 C26 108.3(3) . . ?
C24 C23 C11 109.7(2) . . ?
C26 C23 C11 109.2(2) . . ?
C24 C23 C25 108.9(2) . . ?
C26 C23 C25 108.2(3) . . ?
C11 C23 C25 112.4(2) . . ?
C28 C27 C29 108.1(3) . . ?
C28 C27 C30 108.1(3) . . ?
C29 C27 C30 110.3(3) . . ?
C28 C27 C13 111.4(2) . . ?
C29 C27 C13 110.7(2) . . ?
C30 C27 C13 108.1(2) . . ?
N1 C31 C32 108.26(16) . . ?
N2 C32 C33 121.4(2) . . ?
N2 C32 C31 114.28(18) . . ?
C33 C32 C31 124.4(2) . . ?
C34 C33 C32 118.7(3) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C36 118.5(3) . . ?
N2 C36 C35 122.6(2) . . ?
C39 C38 C41 23.3(6) . 3_656 ?
C38 C39 C40 117.7(11) . . ?
C38 C39 C41 131.3(15) . 3_656 ?
C40 C39 C41 110.7(11) . 3_656 ?
C39 C40 C41 124.6(9) . . ?
C40 C41 C39 124.6(10) . 3_656 ?
C40 C41 C38 149.9(9) . 3_656 ?
C39 C41 C38 25.4(8) 3_656 3_656 ?
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
Al O1 1.7516(15) . ?
Al O2 1.7573(14) . ?
Al C37 1.981(2) . ?
Al N2 2.0570(18) . ?
Al N1 2.2150(16) . ?
O1 C1 1.355(2) . ?
O2 C14 1.336(2) . ?
N1 C31 1.470(2) . ?
N1 C8 1.486(2) . ?
N1 C7 1.500(2) . ?
N2 C32 1.346(3) . ?
N2 C36 1.345(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.390(3) . ?
C2 C15 1.545(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.383(3) . ?
C4 C19 1.543(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.496(3) . ?
C8 C9 1.505(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.393(3) . ?
C11 C23 1.533(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.406(3) . ?
C13 C27 1.556(3) . ?
C15 C16 1.543(3) . ?
C15 C17 1.532(4) . ?
C15 C18 1.543(4) . ?
C19 C21 1.478(5) . ?
C19 C22 1.499(4) . ?
C19 C20 1.528(5) . ?
C23 C24 1.507(4) . ?
C23 C26 1.524(4) . ?
C23 C25 1.531(4) . ?
C27 C28 1.533(4) . ?
C27 C29 1.528(5) . ?
C27 C30 1.549(5) . ?
C31 C32 1.494(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.385(4) . ?
C34 C35 1.359(4) . ?
C35 C36 1.374(4) . ?
C38 C39 1.418(12) . ?
C38 C41 2.485(19) 3_656 ?
C39 C40 1.398(11) . ?
C39 C41 1.309(11) 3_656 ?
C40 C41 1.434(11) . ?
C41 C39 1.309(11) 3_656 ?
C41 C38 2.485(19) 3_656 ?
