#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512656.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_1512656
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 Tm2'
_chemical_formula_weight         1797.54
_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                 92.7530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5442(6)
_cell_length_b                   12.5911(6)
_cell_length_c                   23.4924(11)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4001.7(3)
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23770
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                5904
_reflns_number_total             7851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-454-458-5.cif
_cod_data_source_block           tmpmipm
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512656
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
Tm1 Tm 0.062970(12) -0.380074(12) 0.466638(7) 0.01659(4) Uani 1 1 d .
N1 N -0.0394(3) -0.1360(2) 0.58733(15) 0.0254(8) Uani 1 1 d .
N2 N -0.0957(3) -0.0449(3) 0.57638(17) 0.0345(10) Uani 1 1 d .
N3 N 0.3611(2) -0.2372(2) 0.51023(15) 0.0214(8) Uani 1 1 d .
N4 N 0.4228(2) -0.1834(2) 0.47443(16) 0.0248(9) Uani 1 1 d .
N5 N 0.1959(2) -0.5429(2) 0.60961(14) 0.0183(8) Uani 1 1 d .
N6 N 0.2939(2) -0.5772(3) 0.61323(15) 0.0231(8) Uani 1 1 d .
O1 O 0.0138(2) -0.2858(2) 0.54022(12) 0.0223(6) Uani 1 1 d U
O2 O -0.04994(19) -0.2665(2) 0.42570(12) 0.0223(6) Uani 1 1 d U
O3 O 0.20852(18) -0.3233(2) 0.50371(12) 0.0199(6) Uani 1 1 d .
O4 O 0.1377(2) -0.3150(2) 0.39014(13) 0.0260(7) Uani 1 1 d .
O5 O 0.07141(18) -0.50745(19) 0.53990(11) 0.0170(6) Uani 1 1 d .
O6 O 0.15541(19) -0.5219(2) 0.43478(12) 0.0212(7) Uani 1 1 d .
C1 C -0.0320(3) -0.1977(3) 0.54018(18) 0.0210(9) Uani 1 1 d U
C2 C -0.0832(3) -0.1420(3) 0.4956(2) 0.0237(10) Uani 1 1 d .
C3 C -0.0894(3) -0.1797(3) 0.43870(19) 0.0210(9) Uani 1 1 d U
C4 C -0.1452(3) -0.1182(3) 0.39129(18) 0.0242(9) Uani 1 1 d .
H4B H -0.1387 -0.0408 0.4001 0.029 Uiso 1 1 calc R
C5 C -0.2553(3) -0.1470(4) 0.3906(2) 0.0426(14) Uani 1 1 d .
H5A H -0.2918 -0.1031 0.3623 0.064 Uiso 1 1 calc R
H5B H -0.2807 -0.1341 0.4283 0.064 Uiso 1 1 calc R
H5C H -0.2638 -0.2222 0.3806 0.064 Uiso 1 1 calc R
C6 C -0.1022(4) -0.1375(4) 0.3341(2) 0.0373(12) Uani 1 1 d .
H6B H -0.0323 -0.1170 0.3359 0.056 Uiso 1 1 calc R
H6C H -0.1382 -0.0949 0.3050 0.056 Uiso 1 1 calc R
H6D H -0.1081 -0.2129 0.3243 0.056 Uiso 1 1 calc R
C7 C -0.1203(3) -0.0478(3) 0.5225(2) 0.0298(11) Uani 1 1 d .
C8 C -0.1814(4) 0.0426(3) 0.4975(2) 0.0420(13) Uani 1 1 d .
H8A H -0.1953 0.0936 0.5276 0.063 Uiso 1 1 calc R
H8B H -0.2437 0.0148 0.4806 0.063 Uiso 1 1 calc R
H8C H -0.1448 0.0782 0.4680 0.063 Uiso 1 1 calc R
C9 C -0.0006(3) -0.1539(3) 0.64405(19) 0.0274(11) Uani 1 1 d .
C10 C 0.0914(3) -0.2013(3) 0.65381(19) 0.0285(11) Uani 1 1 d .
H10A H 0.1290 -0.2234 0.6229 0.034 Uiso 1 1 calc R
C11 C 0.1268(4) -0.2154(4) 0.7091(2) 0.0351(12) Uani 1 1 d .
H11A H 0.1890 -0.2490 0.7161 0.042 Uiso 1 1 calc R
C12 C 0.0737(3) -0.1815(4) 0.7551(2) 0.0366(12) Uani 1 1 d .
H12A H 0.0995 -0.1909 0.7931 0.044 Uiso 1 1 calc R
C13 C -0.0174(3) -0.1339(4) 0.7443(2) 0.0366(12) Uani 1 1 d .
H13A H -0.0545 -0.1105 0.7752 0.044 Uiso 1 1 calc R
C14 C -0.0549(3) -0.1199(3) 0.68929(19) 0.0298(10) Uani 1 1 d .
H14A H -0.1175 -0.0871 0.6823 0.036 Uiso 1 1 calc R
C15 C 0.2792(3) -0.2761(3) 0.48060(18) 0.0209(9) Uani 1 1 d .
C16 C 0.2918(3) -0.2492(3) 0.42281(17) 0.0193(9) Uani 1 1 d .
C17 C 0.2197(3) -0.2749(3) 0.37872(18) 0.0212(9) Uani 1 1 d .
C18 C 0.2368(3) -0.2519(3) 0.31669(19) 0.0295(11) Uani 1 1 d .
H18A H 0.3097 -0.2501 0.3116 0.035 Uiso 1 1 calc R
C19 C 0.1915(4) -0.3377(4) 0.2780(2) 0.0415(13) Uani 1 1 d .
H19A H 0.2198 -0.4068 0.2888 0.062 Uiso 1 1 calc R
H19B H 0.2056 -0.3220 0.2383 0.062 Uiso 1 1 calc R
H19C H 0.1198 -0.3395 0.2819 0.062 Uiso 1 1 calc R
C20 C 0.1937(4) -0.1424(4) 0.3011(2) 0.0399(13) Uani 1 1 d .
H20A H 0.2214 -0.0891 0.3277 0.060 Uiso 1 1 calc R
H20B H 0.1217 -0.1443 0.3033 0.060 Uiso 1 1 calc R
H20C H 0.2106 -0.1238 0.2622 0.060 Uiso 1 1 calc R
C21 C 0.3822(3) -0.1916(3) 0.42268(19) 0.0236(10) Uani 1 1 d .
C22 C 0.4350(3) -0.1396(3) 0.3762(2) 0.0338(12) Uani 1 1 d .
H22A H 0.4925 -0.1011 0.3924 0.051 Uiso 1 1 calc R
H22B H 0.3903 -0.0897 0.3558 0.051 Uiso 1 1 calc R
H22C H 0.4569 -0.1937 0.3496 0.051 Uiso 1 1 calc R
C23 C 0.3906(3) -0.2479(3) 0.56837(18) 0.0214(9) Uani 1 1 d .
C24 C 0.3478(3) -0.3212(3) 0.6030(2) 0.0295(11) Uani 1 1 d .
H24A H 0.2955 -0.3647 0.5881 0.035 Uiso 1 1 calc R
C25 C 0.3807(3) -0.3320(4) 0.6595(2) 0.0321(11) Uani 1 1 d .
H25A H 0.3505 -0.3823 0.6833 0.039 Uiso 1 1 calc R
C26 C 0.4579(3) -0.2689(4) 0.6815(2) 0.0342(12) Uani 1 1 d .
H26A H 0.4812 -0.2763 0.7201 0.041 Uiso 1 1 calc R
C27 C 0.4997(3) -0.1961(4) 0.6468(2) 0.0341(12) Uani 1 1 d .
H27A H 0.5522 -0.1528 0.6618 0.041 Uiso 1 1 calc R
C28 C 0.4678(3) -0.1841(3) 0.5909(2) 0.0303(11) Uani 1 1 d .
H28A H 0.4978 -0.1328 0.5676 0.036 Uiso 1 1 calc R
C29 C 0.1619(3) -0.5369(3) 0.55529(17) 0.0175(9) Uani 1 1 d .
C30 C 0.2385(3) -0.5684(3) 0.52059(18) 0.0180(9) Uani 1 1 d .
C31 C 0.2270(3) -0.5689(3) 0.45972(18) 0.0214(10) Uani 1 1 d .
C32 C 0.2997(3) -0.6255(4) 0.4236(2) 0.0333(8) Uani 1 1 d U
H32A H 0.3488 -0.6637 0.4494 0.040 Uiso 1 1 calc R
C33 C 0.2462(4) -0.7064(4) 0.3854(3) 0.0562(7) Uani 1 1 d U
H33A H 0.2137 -0.7589 0.4090 0.084 Uiso 1 1 calc R
H33B H 0.2939 -0.7423 0.3619 0.084 Uiso 1 1 calc R
H33C H 0.1965 -0.6703 0.3607 0.084 Uiso 1 1 calc R
C34 C 0.3537(4) -0.5443(4) 0.3898(3) 0.0582(8) Uani 1 1 d U
H34A H 0.3765 -0.4864 0.4150 0.087 Uiso 1 1 calc R
H34B H 0.3090 -0.5159 0.3594 0.087 Uiso 1 1 calc R
H34C H 0.4107 -0.5778 0.3729 0.087 Uiso 1 1 calc R
C35 C 0.3172(3) -0.5939(3) 0.56061(19) 0.0215(10) Uani 1 1 d .
C36 C 0.4211(3) -0.6295(4) 0.5506(2) 0.0344(11) Uani 1 1 d .
H36A H 0.4614 -0.6243 0.5863 0.052 Uiso 1 1 calc R
H36B H 0.4494 -0.5841 0.5217 0.052 Uiso 1 1 calc R
H36C H 0.4201 -0.7034 0.5374 0.052 Uiso 1 1 calc R
C37 C 0.1457(3) -0.5234(3) 0.66103(18) 0.0230(10) Uani 1 1 d .
C38 C 0.0584(3) -0.4671(3) 0.66070(19) 0.0258(10) Uani 1 1 d .
H38A H 0.0299 -0.4391 0.6262 0.031 Uiso 1 1 calc R
C39 C 0.0131(4) -0.4521(3) 0.7118(2) 0.0362(12) Uani 1 1 d .
H39A H -0.0482 -0.4155 0.7120 0.043 Uiso 1 1 calc R
C40 C 0.0562(4) -0.4898(4) 0.7622(2) 0.0365(12) Uani 1 1 d .
H40A H 0.0247 -0.4785 0.7969 0.044 Uiso 1 1 calc R
C41 C 0.1439(4) -0.5434(3) 0.7623(2) 0.0351(12) Uani 1 1 d .
H41A H 0.1735 -0.5688 0.7971 0.042 Uiso 1 1 calc R
C42 C 0.1893(3) -0.5605(3) 0.71182(19) 0.0288(11) Uani 1 1 d .
H42A H 0.2504 -0.5976 0.7118 0.035 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'
Tm Tm -0.3139 5.2483 '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
O1 Tm1 O3 79.52(10) . .
O1 Tm1 O4 125.97(10) . .
O3 Tm1 O4 76.89(10) . .
O1 Tm1 O2 76.87(10) . .
O3 Tm1 O2 121.79(9) . .
O4 Tm1 O2 75.73(10) . .
O1 Tm1 O5 96.57(9) . 3_546
O3 Tm1 O5 154.37(9) . 3_546
O4 Tm1 O5 123.53(10) . 3_546
O2 Tm1 O5 81.09(9) . 3_546
O1 Tm1 O6 147.73(9) . .
O3 Tm1 O6 83.84(9) . .
O4 Tm1 O6 75.73(10) . .
O2 Tm1 O6 135.12(10) . .
O5 Tm1 O6 86.69(9) 3_546 .
O1 Tm1 O5 78.51(9) . .
O3 Tm1 O5 85.53(9) . .
O4 Tm1 O5 145.28(9) . .
O2 Tm1 O5 138.31(9) . .
O5 Tm1 O5 68.91(10) 3_546 .
O6 Tm1 O5 72.76(9) . .
O1 Tm1 Tm1 86.95(7) . 3_546
O3 Tm1 Tm1 119.58(7) . 3_546
O4 Tm1 Tm1 146.61(7) . 3_546
O2 Tm1 Tm1 111.36(7) . 3_546
O5 Tm1 Tm1 34.84(6) 3_546 3_546
O6 Tm1 Tm1 77.52(7) . 3_546
O5 Tm1 Tm1 34.07(6) . 3_546
C1 N1 N2 112.4(3) . .
C1 N1 C9 129.2(3) . .
N2 N1 C9 118.4(3) . .
C7 N2 N1 105.7(3) . .
C15 N3 N4 111.2(3) . .
C15 N3 C23 129.9(3) . .
N4 N3 C23 118.8(3) . .
C21 N4 N3 106.5(3) . .
C29 N5 N6 111.0(3) . .
C29 N5 C37 129.6(3) . .
N6 N5 C37 119.3(3) . .
C35 N6 N5 105.4(3) . .
C1 O1 Tm1 129.0(3) . .
C3 O2 Tm1 136.7(3) . .
C15 O3 Tm1 130.7(3) . .
C17 O4 Tm1 138.4(3) . .
C29 O5 Tm1 124.6(2) . 3_546
C29 O5 Tm1 113.9(2) . .
Tm1 O5 Tm1 111.09(10) 3_546 .
C31 O6 Tm1 128.8(3) . .
O1 C1 N1 123.5(4) . .
O1 C1 C2 130.9(4) . .
N1 C1 C2 105.5(3) . .
C1 C2 C3 122.5(3) . .
C1 C2 C7 104.5(4) . .
C3 C2 C7 133.0(4) . .
O2 C3 C2 120.8(4) . .
O2 C3 C4 117.6(4) . .
C2 C3 C4 121.5(3) . .
C6 C4 C3 111.7(3) . .
C6 C4 C5 111.6(4) . .
C3 C4 C5 109.6(3) . .
N2 C7 C2 111.9(4) . .
N2 C7 C8 118.1(4) . .
C2 C7 C8 130.0(4) . .
C14 C9 C10 120.6(4) . .
C14 C9 N1 118.7(4) . .
C10 C9 N1 120.6(4) . .
C11 C10 C9 118.7(4) . .
C10 C11 C12 121.6(5) . .
C13 C12 C11 118.6(4) . .
C14 C13 C12 120.9(4) . .
C13 C14 C9 119.6(4) . .
O3 C15 N3 123.9(4) . .
O3 C15 C16 130.5(4) . .
N3 C15 C16 105.6(3) . .
C15 C16 C21 105.5(3) . .
C15 C16 C17 122.1(4) . .
C21 C16 C17 132.3(4) . .
O4 C17 C16 121.1(4) . .
O4 C17 C18 117.3(4) . .
C16 C17 C18 121.6(4) . .
C17 C18 C19 111.3(4) . .
C17 C18 C20 109.1(4) . .
C19 C18 C20 110.9(4) . .
N4 C21 C16 111.1(4) . .
N4 C21 C22 116.8(4) . .
C16 C21 C22 132.1(4) . .
C24 C23 C28 119.2(4) . .
C24 C23 N3 121.9(4) . .
C28 C23 N3 118.8(4) . .
C23 C24 C25 120.5(4) . .
C24 C25 C26 120.0(4) . .
C27 C26 C25 119.1(4) . .
C26 C27 C28 121.6(4) . .
C27 C28 C23 119.6(4) . .
O5 C29 N5 123.5(4) . .
O5 C29 C30 128.6(4) . .
N5 C29 C30 107.9(3) . .
C29 C30 C35 103.3(4) . .
C29 C30 C31 122.1(3) . .
C35 C30 C31 134.5(4) . .
O6 C31 C30 120.6(4) . .
O6 C31 C32 118.0(4) . .
C30 C31 C32 121.4(4) . .
C34 C32 C31 108.8(4) . .
C34 C32 C33 112.0(5) . .
C31 C32 C33 110.1(4) . .
N6 C35 C30 112.4(4) . .
N6 C35 C36 117.7(4) . .
C30 C35 C36 129.8(4) . .
C38 C37 C42 120.5(4) . .
C38 C37 N5 121.6(4) . .
C42 C37 N5 117.9(4) . .
C37 C38 C39 118.7(4) . .
C40 C39 C38 120.6(4) . .
C41 C40 C39 120.3(5) . .
C40 C41 C42 120.0(4) . .
C41 C42 C37 119.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O1 2.225(3) .
Tm1 O3 2.234(2) .
Tm1 O4 2.258(3) .
Tm1 O2 2.273(2) .
Tm1 O5 2.305(2) 3_546
Tm1 O6 2.326(3) .
Tm1 O5 2.351(3) .
Tm1 Tm1 3.8397(3) 3_546
N1 C1 1.360(5) .
N1 N2 1.394(5) .
N1 C9 1.427(6) .
N2 C7 1.294(6) .
N3 C15 1.372(5) .
N3 N4 1.390(5) .
N3 C23 1.411(5) .
N4 C21 1.314(6) .
N5 C29 1.338(5) .
N5 N6 1.394(4) .
N5 C37 1.435(5) .
N6 C35 1.308(6) .
O1 C1 1.272(4) .
O2 C3 1.261(5) .
O3 C15 1.271(5) .
O4 C17 1.261(5) .
O5 C29 1.314(4) .
O5 Tm1 2.305(2) 3_546
O6 C31 1.256(5) .
C1 C2 1.414(6) .
C2 C3 1.417(6) .
C2 C7 1.446(6) .
C3 C4 1.526(5) .
C4 C6 1.510(6) .
C4 C5 1.534(6) .
C7 C8 1.510(6) .
C9 C14 1.389(6) .
C9 C10 1.390(6) .
C10 C11 1.374(6) .
C11 C12 1.393(7) .
C12 C13 1.384(7) .
C13 C14 1.376(6) .
C15 C16 1.418(6) .
C16 C21 1.422(5) .
C16 C17 1.426(5) .
C17 C18 1.514(6) .
C18 C19 1.522(6) .
C18 C20 1.535(6) .
C21 C22 1.487(6) .
C23 C24 1.377(6) .
C23 C28 1.403(5) .
C24 C25 1.386(6) .
C25 C26 1.392(6) .
C26 C27 1.368(7) .
C27 C28 1.370(7) .
C29 C30 1.407(5) .
C30 C35 1.424(5) .
C30 C31 1.431(6) .
C31 C32 1.509(6) .
C32 C34 1.506(7) .
C32 C33 1.518(7) .
C35 C36 1.506(5) .
C37 C38 1.378(6) .
C37 C42 1.387(6) .
C38 C39 1.386(6) .
C39 C40 1.379(7) .
C40 C41 1.366(6) .
C41 C42 1.379(6) .
