#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512654.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_1512654
loop_
_publ_author_name
'Anastasia V. Safronova'
'Leonid N. Bochkarev'
'Irina P. Malysheva'
'Evgenii V. Baranov'
_publ_section_title
;
 Facile synthesis of rare-earth pyrazolonates by the reaction of
 rare-earth metals with 1-phenyl-3-methyl-4-isobutyryl-5-pyrazolone.
 Crystal structures of [Ln(PMIP)3]2 (Ln = Y, Gd, Tb, Er, Tm)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              454
_journal_page_last               458
_journal_paper_doi               10.1016/j.ica.2012.03.032
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C84 H90 N12 O12 Tb2'
_chemical_formula_weight         1777.52
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5944(4)
_cell_length_b                   12.5904(3)
_cell_length_c                   23.5775(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4027.64(18)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36953
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8782
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+1.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                7535
_reflns_number_total             8782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-454-458-3.cif
_cod_data_source_block           tbpmipm
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512654
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
Tb1 Tb 0.435621(6) -0.119810(7) 0.037192(4) 0.01601(3) Uani 1 1 d .
O1 O 0.28656(10) -0.17763(11) -0.00050(6) 0.0207(3) Uani 1 1 d .
O2 O 0.35745(11) -0.18497(12) 0.11423(6) 0.0243(3) Uani 1 1 d .
O3 O 0.48307(11) -0.21725(11) -0.03732(6) 0.0220(3) Uani 1 1 d U
O4 O 0.55150(10) -0.23642(11) 0.07727(6) 0.0207(3) Uani 1 1 d .
O5 O 0.42435(10) 0.00849(11) -0.03813(6) 0.0177(3) Uani 1 1 d .
O6 O 0.33925(10) 0.02556(11) 0.06588(6) 0.0224(3) Uani 1 1 d .
N1 N 0.13591(12) -0.26510(14) -0.00765(7) 0.0213(4) Uani 1 1 d .
N2 N 0.07461(13) -0.32095(14) 0.02718(8) 0.0245(4) Uani 1 1 d .
N3 N 0.53808(14) -0.36479(14) -0.08519(8) 0.0232(4) Uani 1 1 d .
N4 N 0.59669(15) -0.45495(15) -0.07435(8) 0.0295(4) Uani 1 1 d .
N5 N 0.30065(12) 0.04090(13) -0.10946(7) 0.0188(4) Uani 1 1 d .
N6 N 0.20293(13) 0.07513(14) -0.11424(7) 0.0226(4) Uani 1 1 d .
C1 C 0.21718(15) -0.22585(15) 0.02233(9) 0.0195(4) Uani 1 1 d .
C2 C 0.20536(15) -0.25335(16) 0.08018(9) 0.0206(4) Uani 1 1 d .
C3 C 0.27693(15) -0.22733(16) 0.12460(9) 0.0214(4) Uani 1 1 d .
C4 C 0.26014(17) -0.25254(19) 0.18624(9) 0.0279(5) Uani 1 1 d .
H4B H 0.1876 -0.2578 0.1907 0.033 Uiso 1 1 calc R
C5 C 0.3080(2) -0.3607(2) 0.20075(11) 0.0428(7) Uani 1 1 d .
H5A H 0.2928 -0.3816 0.2393 0.064 Uiso 1 1 calc R
H5B H 0.3796 -0.3552 0.1986 0.064 Uiso 1 1 calc R
H5C H 0.2821 -0.4142 0.1736 0.064 Uiso 1 1 calc R
C6 C 0.3029(2) -0.1651(2) 0.22551(10) 0.0394(6) Uani 1 1 d .
H6B H 0.2721 -0.0971 0.2148 0.059 Uiso 1 1 calc R
H6C H 0.3742 -0.1604 0.2220 0.059 Uiso 1 1 calc R
H6D H 0.2898 -0.1820 0.2649 0.059 Uiso 1 1 calc R
C7 C 0.11548(16) -0.31270(17) 0.07888(9) 0.0248(5) Uani 1 1 d .
C8 C 0.06337(18) -0.36570(19) 0.12559(11) 0.0333(6) Uani 1 1 d .
H8A H 0.0058 -0.4043 0.1092 0.050 Uiso 1 1 calc R
H8B H 0.0419 -0.3118 0.1521 0.050 Uiso 1 1 calc R
H8C H 0.1084 -0.4155 0.1459 0.050 Uiso 1 1 calc R
C9 C 0.10641(15) -0.25616(17) -0.06641(9) 0.0234(5) Uani 1 1 d .
C10 C 0.14860(16) -0.18110(18) -0.10018(10) 0.0277(5) Uani 1 1 d .
H10A H 0.1994 -0.1360 -0.0846 0.033 Uiso 1 1 calc R
C11 C 0.11624(17) -0.1718(2) -0.15735(10) 0.0320(5) Uani 1 1 d .
H11A H 0.1453 -0.1205 -0.1807 0.038 Uiso 1 1 calc R
C12 C 0.04185(17) -0.2373(2) -0.18016(10) 0.0329(6) Uani 1 1 d .
H12A H 0.0195 -0.2308 -0.2190 0.040 Uiso 1 1 calc R
C13 C 0.00049(17) -0.3120(2) -0.14595(11) 0.0339(6) Uani 1 1 d .
H13A H -0.0505 -0.3568 -0.1616 0.041 Uiso 1 1 calc R
C14 C 0.03216(16) -0.32261(18) -0.08933(10) 0.0286(5) Uani 1 1 d .
H14A H 0.0036 -0.3747 -0.0663 0.034 Uiso 1 1 calc R
C15 C 0.53057(15) -0.30438(16) -0.03775(8) 0.0205(4) Uani 1 1 d U
C16 C 0.58454(15) -0.35983(16) 0.00709(9) 0.0198(4) Uani 1 1 d .
C17 C 0.59106(14) -0.32284(16) 0.06374(9) 0.0198(4) Uani 1 1 d .
C18 C 0.64864(16) -0.38435(16) 0.11065(9) 0.0236(5) Uani 1 1 d .
H18A H 0.6454 -0.4616 0.1009 0.028 Uiso 1 1 calc R
C19 C 0.75675(18) -0.3499(2) 0.11285(12) 0.0392(6) Uani 1 1 d .
H19A H 0.7827 -0.3596 0.0753 0.059 Uiso 1 1 calc R
H19B H 0.7950 -0.3931 0.1409 0.059 Uiso 1 1 calc R
H19C H 0.7618 -0.2748 0.1237 0.059 Uiso 1 1 calc R
C20 C 0.6044(2) -0.3692(2) 0.16770(10) 0.0362(6) Uani 1 1 d .
H20A H 0.5353 -0.3919 0.1649 0.054 Uiso 1 1 calc R
H20B H 0.6081 -0.2940 0.1784 0.054 Uiso 1 1 calc R
H20C H 0.6412 -0.4118 0.1966 0.054 Uiso 1 1 calc R
C21 C 0.62271(17) -0.45207(17) -0.02026(9) 0.0273(5) Uani 1 1 d .
C22 C 0.6862(2) -0.54139(19) 0.00352(11) 0.0379(6) Uani 1 1 d .
H22A H 0.7043 -0.5879 -0.0275 0.057 Uiso 1 1 calc R
H22B H 0.6497 -0.5823 0.0306 0.057 Uiso 1 1 calc R
H22C H 0.7461 -0.5121 0.0229 0.057 Uiso 1 1 calc R
C23 C 0.49915(17) -0.34584(17) -0.14163(9) 0.0248(5) Uani 1 1 d .
C24 C 0.55451(18) -0.37707(17) -0.18643(10) 0.0294(5) Uani 1 1 d .
H24A H 0.6178 -0.4079 -0.1792 0.035 Uiso 1 1 calc R
C25 C 0.51599(19) -0.3626(2) -0.24203(10) 0.0338(6) Uani 1 1 d .
H25A H 0.5525 -0.3854 -0.2729 0.041 Uiso 1 1 calc R
C26 C 0.42473(19) -0.3151(2) -0.25269(10) 0.0366(6) Uani 1 1 d .
H26A H 0.3992 -0.3040 -0.2907 0.044 Uiso 1 1 calc R
C27 C 0.37093(18) -0.2841(2) -0.20741(10) 0.0345(6) Uani 1 1 d .
H27A H 0.3083 -0.2517 -0.2147 0.041 Uiso 1 1 calc R
C28 C 0.40725(17) -0.29957(18) -0.15170(9) 0.0284(5) Uani 1 1 d .
H28A H 0.3697 -0.2788 -0.1209 0.034 Uiso 1 1 calc R
C29 C 0.33480(14) 0.03654(15) -0.05433(8) 0.0178(4) Uani 1 1 d .
C30 C 0.25724(15) 0.06827(16) -0.02121(9) 0.0201(4) Uani 1 1 d .
C31 C 0.26775(15) 0.07059(16) 0.03933(9) 0.0211(4) Uani 1 1 d .
C32 C 0.19512(16) 0.12853(17) 0.07473(9) 0.0244(5) Uani 1 1 d .
H32A H 0.1390 0.1554 0.0492 0.029 Uiso 1 1 calc R
C33 C 0.2474(2) 0.2213(3) 0.10364(16) 0.0673(9) Uani 1 1 d U
H33A H 0.2646 0.2734 0.0750 0.101 Uiso 1 1 calc R
H33B H 0.3076 0.1963 0.1245 0.101 Uiso 1 1 calc R
H33C H 0.2040 0.2545 0.1302 0.101 Uiso 1 1 calc R
C34 C 0.1561(2) 0.0537(3) 0.11797(16) 0.0698(10) Uani 1 1 d U
H34A H 0.1237 -0.0068 0.0984 0.105 Uiso 1 1 calc R
H34B H 0.1083 0.0912 0.1402 0.105 Uiso 1 1 calc R
H34C H 0.2107 0.0281 0.1434 0.105 Uiso 1 1 calc R
C35 C 0.17781(15) 0.09116(17) -0.06204(9) 0.0230(5) Uani 1 1 d .
C36 C 0.07446(16) 0.1266(2) -0.05376(11) 0.0349(6) Uani 1 1 d .
H36A H 0.0369 0.1285 -0.0906 0.052 Uiso 1 1 calc R
H36B H 0.0757 0.1976 -0.0368 0.052 Uiso 1 1 calc R
H36C H 0.0433 0.0767 -0.0285 0.052 Uiso 1 1 calc R
C37 C 0.35177(15) 0.02186(16) -0.15919(8) 0.0206(4) Uani 1 1 d .
C38 C 0.43996(16) -0.03416(17) -0.15736(9) 0.0261(5) Uani 1 1 d .
H38A H 0.4675 -0.0621 -0.1225 0.031 Uiso 1 1 calc R
C39 C 0.48732(18) -0.04873(19) -0.20736(10) 0.0328(5) Uani 1 1 d .
H39A H 0.5486 -0.0852 -0.2064 0.039 Uiso 1 1 calc R
C40 C 0.4462(2) -0.01060(19) -0.25851(10) 0.0351(6) Uani 1 1 d .
H40A H 0.4790 -0.0212 -0.2925 0.042 Uiso 1 1 calc R
C41 C 0.35756(19) 0.04277(19) -0.26012(9) 0.0333(6) Uani 1 1 d .
H41A H 0.3291 0.0682 -0.2954 0.040 Uiso 1 1 calc R
C42 C 0.30972(17) 0.05956(18) -0.21082(9) 0.0268(5) Uani 1 1 d .
H42A H 0.2487 0.0965 -0.2121 0.032 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'
Tb Tb -0.1723 4.1537 '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
O3 Tb1 O1 79.30(5) . .
O3 Tb1 O2 125.69(5) . .
O1 Tb1 O2 75.65(5) . .
O3 Tb1 O4 75.74(5) . .
O1 Tb1 O4 121.52(5) . .
O2 Tb1 O4 77.78(5) . .
O3 Tb1 O5 93.45(5) . 3_655
O1 Tb1 O5 152.71(5) . 3_655
O2 Tb1 O5 127.79(5) . 3_655
O4 Tb1 O5 81.07(5) . 3_655
O3 Tb1 O6 145.70(5) . .
O1 Tb1 O6 82.21(5) . .
O2 Tb1 O6 76.16(5) . .
O4 Tb1 O6 138.36(5) . .
O5 Tb1 O6 89.92(5) 3_655 .
O3 Tb1 O5 78.40(5) . .
O1 Tb1 O5 84.96(5) . .
O2 Tb1 O5 144.06(5) . .
O4 Tb1 O5 137.80(5) . .
O5 Tb1 O5 67.77(5) 3_655 .
O6 Tb1 O5 71.39(5) . .
O3 Tb1 Tb1 85.07(4) . 3_655
O1 Tb1 Tb1 118.55(3) . 3_655
O2 Tb1 Tb1 149.05(4) . 3_655
O4 Tb1 Tb1 110.90(4) . 3_655
O5 Tb1 Tb1 34.17(3) 3_655 3_655
O6 Tb1 Tb1 78.78(4) . 3_655
O5 Tb1 Tb1 33.60(3) . 3_655
C1 O1 Tb1 130.77(13) . .
C3 O2 Tb1 138.86(13) . .
C15 O3 Tb1 129.84(13) . .
C17 O4 Tb1 137.19(13) . .
C29 O5 Tb1 125.45(12) . 3_655
C29 O5 Tb1 114.54(12) . .
Tb1 O5 Tb1 112.23(5) 3_655 .
C31 O6 Tb1 128.96(13) . .
C1 N1 N2 111.77(16) . .
C1 N1 C9 130.17(17) . .
N2 N1 C9 118.06(16) . .
C7 N2 N1 105.84(17) . .
C15 N3 N4 111.95(17) . .
C15 N3 C23 129.24(18) . .
N4 N3 C23 118.75(17) . .
C21 N4 N3 105.82(17) . .
C29 N5 N6 110.97(16) . .
C29 N5 C37 129.03(17) . .
N6 N5 C37 119.89(16) . .
C35 N6 N5 105.89(16) . .
O1 C1 N1 123.48(18) . .
O1 C1 C2 130.75(19) . .
N1 C1 C2 105.75(17) . .
C3 C2 C1 122.38(18) . .
C3 C2 C7 132.84(19) . .
C1 C2 C7 104.67(18) . .
O2 C3 C2 121.27(18) . .
O2 C3 C4 117.40(18) . .
C2 C3 C4 121.31(19) . .
C3 C4 C6 110.79(19) . .
C3 C4 C5 108.12(19) . .
C6 C4 C5 111.3(2) . .
N2 C7 C2 111.90(19) . .
N2 C7 C8 117.01(19) . .
C2 C7 C8 131.1(2) . .
C10 C9 C14 120.2(2) . .
C10 C9 N1 120.86(19) . .
C14 C9 N1 118.9(2) . .
C9 C10 C11 119.7(2) . .
C12 C11 C10 120.2(2) . .
C13 C12 C11 119.5(2) . .
C12 C13 C14 121.0(2) . .
C13 C14 C9 119.4(2) . .
O3 C15 N3 123.49(18) . .
O3 C15 C16 130.66(19) . .
N3 C15 C16 105.85(18) . .
C17 C16 C15 122.49(18) . .
C17 C16 C21 133.32(19) . .
C15 C16 C21 104.19(18) . .
O4 C17 C16 121.35(18) . .
O4 C17 C18 117.47(18) . .
C16 C17 C18 121.16(18) . .
C20 C18 C17 111.36(18) . .
C20 C18 C19 111.5(2) . .
C17 C18 C19 109.19(18) . .
N4 C21 C16 112.16(19) . .
N4 C21 C22 117.3(2) . .
C16 C21 C22 130.5(2) . .
C28 C23 C24 120.9(2) . .
C28 C23 N3 120.68(19) . .
C24 C23 N3 118.4(2) . .
C23 C24 C25 119.2(2) . .
C26 C25 C24 120.4(2) . .
C25 C26 C27 119.4(2) . .
C26 C27 C28 121.0(2) . .
C23 C28 C27 119.0(2) . .
O5 C29 N5 123.43(18) . .
O5 C29 C30 129.28(18) . .
N5 C29 C30 107.29(17) . .
C29 C30 C31 121.95(18) . .
C29 C30 C35 104.11(18) . .
C31 C30 C35 133.94(19) . .
O6 C31 C30 120.99(18) . .
O6 C31 C32 116.85(18) . .
C30 C31 C32 122.14(18) . .
C33 C32 C34 110.8(3) . .
C33 C32 C31 108.42(19) . .
C34 C32 C31 109.85(19) . .
N6 C35 C30 111.74(18) . .
N6 C35 C36 117.95(19) . .
C30 C35 C36 130.3(2) . .
C38 C37 C42 120.37(19) . .
C38 C37 N5 121.73(18) . .
C42 C37 N5 117.89(19) . .
C37 C38 C39 119.0(2) . .
C40 C39 C38 120.7(2) . .
C41 C40 C39 119.9(2) . .
C40 C41 C42 120.5(2) . .
C41 C42 C37 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.2692(14) .
Tb1 O1 2.2807(14) .
Tb1 O2 2.3114(14) .
Tb1 O4 2.3117(13) .
Tb1 O5 2.3629(13) 3_655
Tb1 O6 2.3738(14) .
Tb1 O5 2.3985(13) .
Tb1 Tb1 3.95280(19) 3_655
O1 C1 1.269(2) .
O2 C3 1.255(2) .
O3 C15 1.273(3) .
O4 C17 1.264(2) .
O5 C29 1.302(2) .
O5 Tb1 2.3629(13) 3_655
O6 C31 1.258(2) .
N1 C1 1.366(3) .
N1 N2 1.396(2) .
N1 C9 1.422(3) .
N2 C7 1.312(3) .
N3 C15 1.362(3) .
N3 N4 1.401(2) .
N3 C23 1.421(3) .
N4 C21 1.303(3) .
N5 C29 1.354(2) .
N5 N6 1.394(2) .
N5 C37 1.420(3) .
N6 C35 1.313(3) .
C1 C2 1.426(3) .
C2 C3 1.423(3) .
C2 C7 1.431(3) .
C3 C4 1.519(3) .
C4 C6 1.529(3) .
C4 C5 1.539(3) .
C7 C8 1.502(3) .
C9 C10 1.383(3) .
C9 C14 1.394(3) .
C10 C11 1.396(3) .
C11 C12 1.387(3) .
C12 C13 1.381(4) .
C13 C14 1.383(3) .
C15 C16 1.431(3) .
C16 C17 1.412(3) .
C16 C21 1.441(3) .
C17 C18 1.526(3) .
C18 C20 1.520(3) .
C18 C19 1.530(3) .
C21 C22 1.505(3) .
C23 C28 1.385(3) .
C23 C24 1.391(3) .
C24 C25 1.393(3) .
C25 C26 1.386(4) .
C26 C27 1.387(3) .
C27 C28 1.388(3) .
C29 C30 1.408(3) .
C30 C31 1.426(3) .
C30 C35 1.430(3) .
C31 C32 1.519(3) .
C32 C33 1.508(4) .
C32 C34 1.509(4) .
C35 C36 1.498(3) .
C37 C38 1.389(3) .
C37 C42 1.395(3) .
C38 C39 1.390(3) .
C39 C40 1.383(3) .
C40 C41 1.378(4) .
C41 C42 1.383(3) .
