#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306070.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_4306070
loop_
_publ_author_name
'Sónia A. Carabineiro'
'Ronan M. Bellabarba'
'Pedro T. Gomes'
'Sofia I. Pascu'
'Luís F. Veiros'
'Cristina Freire'
'Laura C. J. Pereira'
'Rui T. Henriques'
'M. Conceição Oliveira'
'John E. Warren'
_publ_section_title
;
Synthesis, Structure and Magnetic Behavior of Five-Coordinate
Bis(iminopyrrolyl) Complexes of Cobalt(II) containing PMe3 and THF Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8896
_journal_page_last               8911
_journal_paper_doi               10.1021/ic800992f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C39 H55 Co1 N4 P1'
_chemical_formula_sum            'C39 H55 Co N4 P'
_chemical_formula_weight         669.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-13
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 101.147(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9200(8)
_cell_length_b                   11.1660(7)
_cell_length_c                   21.0200(12)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     3666.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6303
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         1.975
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1304
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.017424
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.75 1.26 3.12 1.12 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0648
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0563
_reflns_limit_h_max              19
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                3649
_reflns_number_total             6303
_reflns_threshold_expression     I>3.00u(I)
_oxford_refine_ls_scale          0.3216(8)
_oxford_structure_analysis_title 'compound_3b_sac156m in C2/c'
_cod_data_source_file            ic800992f_si_002_3.cif
_cod_data_source_block           compound_3b_CRYSTALS_cif
_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      'C 1 2/c 1 '
_cod_original_formula_sum        'C39 H55 Co1 N4 P1'
_cod_database_code               4306070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 1.0000 0.12868(5) 0.2500 0.0239 1.0000 Uani S T . . . .
N1 N 1.09470(15) 0.1337(2) 0.20699(10) 0.0320 1.0000 Uani . . . . . .
N2 N 1.09151(16) 0.1851(2) 0.32721(10) 0.0299 1.0000 Uani . . . . . .
P1 P 1.0000 -0.07181(12) 0.2500 0.0599 1.0000 Uani DS TU . . . .
C1 C 1.1143(2) 0.1070(3) 0.14860(13) 0.0418 1.0000 Uani . . . . . .
C2 C 1.2005(2) 0.1199(5) 0.14993(16) 0.0630 1.0000 Uani . . . . . .
C3 C 1.2375(2) 0.1555(5) 0.21208(16) 0.0677 1.0000 Uani . . . . . .
C4 C 1.1708(2) 0.1644(3) 0.24691(14) 0.0400 1.0000 Uani . . . . . .
C5 C 1.1663(2) 0.1983(3) 0.31134(14) 0.0379 1.0000 Uani . . . . . .
C6 C 1.2444(2) 0.2509(4) 0.35401(16) 0.0582 1.0000 Uani . . . . . .
C13 C 1.0788(2) 0.2151(3) 0.39094(13) 0.0328 1.0000 Uani . . . . . .
C14 C 1.0297(2) 0.3140(3) 0.39846(14) 0.0401 1.0000 Uani . . . . . .
C15 C 1.0107(3) 0.3386(3) 0.45988(16) 0.0486 1.0000 Uani . . . . . .
C16 C 1.0425(3) 0.2663(4) 0.51201(16) 0.0517 1.0000 Uani . . . . . .
C17 C 1.0914(2) 0.1688(4) 0.50417(14) 0.0480 1.0000 Uani . . . . . .
C18 C 1.1120(2) 0.1404(3) 0.44461(13) 0.0401 1.0000 Uani . . . . . .
C25 C 1.1672(2) 0.0314(4) 0.44020(15) 0.0501 1.0000 Uani . . . . . .
C26 C 1.1283(4) -0.0812(5) 0.4588(2) 0.0809 1.0000 Uani . . . . . .
C27 C 1.2567(3) 0.0406(5) 0.4844(2) 0.0837 1.0000 Uani . . . . . .
C28 C 0.9975(3) 0.3987(3) 0.34293(16) 0.0483 1.0000 Uani . . . . . .
C29 C 1.0620(4) 0.4997(3) 0.3423(2) 0.0750 1.0000 Uani . . . . . .
C30 C 0.9080(3) 0.4453(4) 0.3415(2) 0.0697 1.0000 Uani . . . . . .
C37 C 0.8898(3) -0.1227(6) 0.2202(3) 0.0711 0.5000 Uani D U . 1 . .
C38 C 1.0267(5) -0.1607(6) 0.3218(3) 0.0765 0.5000 Uani D U . 1 . .
C39 C 1.0537(5) -0.1539(5) 0.1957(3) 0.0649 0.5000 Uani D U . 1 . .
H11 H 1.0715 0.0851 0.1114 0.0658 1.0000 Uiso . . . . . .
H304 H 1.2302 0.1038 0.1154 0.0887 1.0000 Uiso . . . . . .
H31 H 1.2972 0.1735 0.2280 0.1024 1.0000 Uiso . . . . . .
H61 H 1.2916 0.1967 0.3580 0.1019 1.0000 Uiso . . . . . .
H62 H 1.2311 0.2649 0.3961 0.1017 1.0000 Uiso . . . . . .
H63 H 1.2596 0.3264 0.3352 0.1019 1.0000 Uiso . . . . . .
H151 H 0.9761 0.4088 0.4650 0.0762 1.0000 Uiso . . . . . .
H161 H 1.0298 0.2827 0.5540 0.0761 1.0000 Uiso . . . . . .
H171 H 1.1118 0.1192 0.5416 0.0680 1.0000 Uiso . . . . . .
H251 H 1.1735 0.0207 0.3942 0.0730 1.0000 Uiso . . . . . .
H261 H 1.1706 -0.1453 0.4580 0.1506 1.0000 Uiso . . . . . .
H262 H 1.1196 -0.0723 0.5045 0.1501 1.0000 Uiso . . . . . .
H263 H 1.0739 -0.0984 0.4295 0.1504 1.0000 Uiso . . . . . .
H271 H 1.2855 -0.0409 0.4832 0.1436 1.0000 Uiso . . . . . .
H272 H 1.2915 0.1020 0.4700 0.1440 1.0000 Uiso . . . . . .
H273 H 1.2512 0.0560 0.5282 0.1436 1.0000 Uiso . . . . . .
H281 H 0.9928 0.3483 0.3024 0.0733 1.0000 Uiso . . . . . .
H291 H 1.0427 0.5549 0.3067 0.1378 1.0000 Uiso . . . . . .
H292 H 1.1181 0.4693 0.3392 0.1383 1.0000 Uiso . . . . . .
H293 H 1.0682 0.5478 0.3825 0.1377 1.0000 Uiso . . . . . .
H301 H 0.8902 0.4946 0.3029 0.1307 1.0000 Uiso . . . . . .
H302 H 0.9044 0.4925 0.3790 0.1312 1.0000 Uiso . . . . . .
H303 H 0.8670 0.3804 0.3394 0.1309 1.0000 Uiso . . . . . .
H371 H 0.8494 -0.0813 0.2458 0.0794 0.5000 Uiso . . . 1 . .
H372 H 0.8842 -0.2097 0.2242 0.0794 0.5000 Uiso . . . 1 . .
H373 H 0.8700 -0.0979 0.1732 0.0794 0.5000 Uiso . . . 1 . .
H381 H 1.0008 -0.1263 0.3596 0.0795 0.5000 Uiso . . . 1 . .
H382 H 1.0910 -0.1652 0.3394 0.0795 0.5000 Uiso . . . 1 . .
H383 H 1.0052 -0.2461 0.3158 0.0795 0.5000 Uiso . . . 1 . .
H391 H 1.1183 -0.1384 0.2053 0.0784 0.5000 Uiso . . . 1 . .
H392 H 1.0464 -0.2441 0.1998 0.0784 0.5000 Uiso . . . 1 . .
H393 H 1.0322 -0.1323 0.1488 0.0784 0.5000 Uiso . . . 1 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 5_755 Co1 . N1 5_755 81.99(10) yes
N2 5_755 Co1 . N1 . 96.96(10) yes
N1 5_755 Co1 . N1 . 176.62(17) yes
N2 5_755 Co1 . N2 . 144.38(15) yes
N1 5_755 Co1 . N2 . 96.96(10) yes
N1 . Co1 . N2 . 81.99(10) yes
N2 5_755 Co1 . P1 . 107.81(8) yes
N1 5_755 Co1 . P1 . 91.69(9) yes
N1 . Co1 . P1 . 91.69(9) yes
N2 . Co1 . P1 . 107.81(8) yes
Co1 . N1 . C1 . 139.9(2) yes
Co1 . N1 . C4 . 113.74(18) yes
C1 . N1 . C4 . 106.1(3) yes
Co1 . N2 . C5 . 111.98(18) yes
Co1 . N2 . C13 . 127.0(2) yes
C5 . N2 . C13 . 120.9(2) yes
C37 5_755 P1 . C39 5_755 99.56(18) yes
C37 5_755 P1 . C38 5_755 99.88(18) yes
C39 5_755 P1 . C38 5_755 100.78(18) yes
C37 5_755 P1 . Co1 . 108.0(2) yes
C39 5_755 P1 . Co1 . 120.6(2) yes
C38 5_755 P1 . Co1 . 123.8(2) yes
C37 5_755 P1 . C37 . 143.9(4) yes
C39 5_755 P1 . C37 . 61.3(3) yes
C38 5_755 P1 . C37 . 59.0(3) yes
Co1 . P1 . C37 . 108.0(2) yes
C37 5_755 P1 . C38 . 59.0(3) yes
C39 5_755 P1 . C38 . 41.2(3) yes
C38 5_755 P1 . C38 . 112.5(4) yes
Co1 . P1 . C38 . 123.8(2) yes
C37 . P1 . C38 . 99.88(18) yes
C37 5_755 P1 . C39 . 61.3(3) yes
C39 5_755 P1 . C39 . 118.9(4) yes
C38 5_755 P1 . C39 . 41.2(3) yes
Co1 . P1 . C39 . 120.6(2) yes
C37 . P1 . C39 . 99.56(18) yes
C38 . P1 . C39 . 100.78(18) yes
N1 . C1 . C2 . 111.2(3) yes
N1 . C1 . H11 . 122.7 no
C2 . C1 . H11 . 126.1 no
C1 . C2 . C3 . 106.9(3) yes
C1 . C2 . H304 . 127.1 no
C3 . C2 . H304 . 125.9 no
C2 . C3 . C4 . 106.5(3) yes
C2 . C3 . H31 . 126.7 no
C4 . C3 . H31 . 126.7 no
C3 . C4 . N1 . 109.2(3) yes
C3 . C4 . C5 . 134.3(3) yes
N1 . C4 . C5 . 116.5(3) yes
C4 . C5 . N2 . 115.5(3) yes
C4 . C5 . C6 . 118.9(3) yes
N2 . C5 . C6 . 125.5(3) yes
C5 . C6 . H61 . 110.5 no
C5 . C6 . H62 . 108.0 no
H61 . C6 . H62 . 109.3 no
C5 . C6 . H63 . 109.6 no
H61 . C6 . H63 . 109.1 no
H62 . C6 . H63 . 110.3 no
N2 . C13 . C14 . 118.7(3) yes
N2 . C13 . C18 . 120.5(3) yes
C14 . C13 . C18 . 120.7(3) yes
C13 . C14 . C15 . 119.2(3) yes
C13 . C14 . C28 . 121.8(3) yes
C15 . C14 . C28 . 119.0(3) yes
C14 . C15 . C16 . 120.3(4) yes
C14 . C15 . H151 . 118.9 no
C16 . C15 . H151 . 120.8 no
C15 . C16 . C17 . 120.1(3) yes
C15 . C16 . H161 . 120.7 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 121.9(3) yes
C16 . C17 . H171 . 118.0 no
C18 . C17 . H171 . 120.1 no
C13 . C18 . C17 . 117.7(3) yes
C13 . C18 . C25 . 123.6(3) yes
C17 . C18 . C25 . 118.6(3) yes
C18 . C25 . C26 . 112.8(3) yes
C18 . C25 . C27 . 112.9(4) yes
C26 . C25 . C27 . 106.3(4) yes
C18 . C25 . H251 . 108.9 no
C26 . C25 . H251 . 106.1 no
C27 . C25 . H251 . 109.7 no
C25 . C26 . H261 . 106.8 no
C25 . C26 . H262 . 108.1 no
H261 . C26 . H262 . 108.1 no
C25 . C26 . H263 . 111.3 no
H261 . C26 . H263 . 111.7 no
H262 . C26 . H263 . 110.6 no
C25 . C27 . H271 . 107.0 no
C25 . C27 . H272 . 112.1 no
H271 . C27 . H272 . 109.6 no
C25 . C27 . H273 . 110.1 no
H271 . C27 . H273 . 108.1 no
H272 . C27 . H273 . 109.7 no
C14 . C28 . C29 . 109.9(3) yes
C14 . C28 . C30 . 114.1(3) yes
C29 . C28 . C30 . 112.2(3) yes
C14 . C28 . H281 . 105.2 no
C29 . C28 . H281 . 110.1 no
C30 . C28 . H281 . 105.1 no
C28 . C29 . H291 . 111.2 no
C28 . C29 . H292 . 111.9 no
H291 . C29 . H292 . 109.2 no
C28 . C29 . H293 . 110.4 no
H291 . C29 . H293 . 106.1 no
H292 . C29 . H293 . 107.8 no
C28 . C30 . H301 . 109.3 no
C28 . C30 . H302 . 112.3 no
H301 . C30 . H302 . 108.7 no
C28 . C30 . H303 . 111.5 no
H301 . C30 . H303 . 107.3 no
H302 . C30 . H303 . 107.6 no
P1 . C37 . C38 5_755 59.2(2) yes
P1 . C37 . C39 5_755 58.5(2) yes
C38 5_755 C37 . C39 5_755 99.0(5) yes
P1 . C37 . H371 . 109.7 no
C38 5_755 C37 . H371 . 166.1 no
C39 5_755 C37 . H371 . 79.8 no
P1 . C37 . H372 . 112.0 no
C38 5_755 C37 . H372 . 84.0 no
C39 5_755 C37 . H372 . 76.6 no
H371 . C37 . H372 . 109.0 no
P1 . C37 . H373 . 110.1 no
C38 5_755 C37 . H373 . 72.8 no
C39 5_755 C37 . H373 . 168.6 no
H371 . C37 . H373 . 106.3 no
H372 . C37 . H373 . 109.7 no
P1 . C38 . H393 5_755 101.3 no
P1 . C38 . C37 5_755 61.9(2) yes
H393 5_755 C38 . C37 5_755 151.6 no
P1 . C38 . C39 5_755 70.0(3) yes
H393 5_755 C38 . C39 5_755 47.1 no
C37 5_755 C38 . C39 5_755 130.7(4) yes
P1 . C38 . H381 . 112.1 no
H393 5_755 C38 . H381 . 24.0 no
C37 5_755 C38 . H381 . 137.3 no
C39 5_755 C38 . H381 . 70.8 no
P1 . C38 . H382 . 113.1 no
H393 5_755 C38 . H382 . 128.6 no
C37 5_755 C38 . H382 . 53.1 no
C39 5_755 C38 . H382 . 175.7 no
H381 . C38 . H382 . 105.0 no
P1 . C38 . H383 . 113.5 no
H393 5_755 C38 . H383 . 91.9 no
C37 5_755 C38 . H383 . 115.4 no
C39 5_755 C38 . H383 . 73.8 no
H381 . C38 . H383 . 105.6 no
H382 . C38 . H383 . 106.9 no
P1 . C39 . C38 5_755 68.7(3) yes
P1 . C39 . C37 5_755 60.2(2) yes
P1 . C39 . H391 . 111.8 no
P1 . C39 . H392 . 111.9 no
H391 . C39 . H392 . 106.1 no
P1 . C39 . H393 . 112.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N2 5_755 2.059(2) yes
Co1 . N1 5_755 1.903(2) yes
Co1 . N1 . 1.903(2) yes
Co1 . N2 . 2.059(2) yes
Co1 . P1 . 2.2387(15) yes
N1 . C1 . 1.357(4) yes
N1 . C4 . 1.377(4) yes
N2 . C5 . 1.305(4) yes
N2 . C13 . 1.432(4) yes
P1 . C37 5_755 1.835(5) yes
P1 . C39 5_755 1.803(4) yes
P1 . C38 5_755 1.787(4) yes
P1 . C37 . 1.835(5) yes
P1 . C38 . 1.787(4) yes
P1 . C39 . 1.803(4) yes
C1 . C2 . 1.374(5) yes
C1 . H11 . 0.965 no
C2 . C3 . 1.384(5) yes
C2 . H304 . 0.958 no
C3 . C4 . 1.405(5) yes
C3 . H31 . 0.966 no
C4 . C5 . 1.422(4) yes
C5 . C6 . 1.505(5) yes
C6 . H61 . 0.957 no
C6 . H62 . 0.960 no
C6 . H63 . 0.981 no
C13 . C14 . 1.381(5) yes
C13 . C18 . 1.420(4) yes
C14 . C15 . 1.409(4) yes
C14 . C28 . 1.512(5) yes
C15 . C16 . 1.376(5) yes
C15 . H151 . 0.976 no
C16 . C17 . 1.367(6) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.391(5) yes
C17 . H171 . 0.966 no
C18 . C25 . 1.515(6) yes
C25 . C26 . 1.487(6) yes
C25 . C27 . 1.546(5) yes
C25 . H251 . 0.998 no
C26 . H261 . 0.985 no
C26 . H262 . 1.001 no
C26 . H263 . 0.981 no
C27 . H271 . 1.021 no
C27 . H272 . 0.968 no
C27 . H273 . 0.957 no
C28 . C29 . 1.528(6) yes
C28 . C30 . 1.512(6) yes
C28 . H281 . 1.012 no
C29 . H291 . 0.973 no
C29 . H292 . 0.969 no
C29 . H293 . 0.990 no
C30 . H301 . 0.976 no
C30 . H302 . 0.959 no
C30 . H303 . 0.971 no
C37 . H371 . 1.025 no
C37 . H372 . 0.981 no
C37 . H373 . 1.017 no
C38 . H381 . 1.038 no
C38 . H382 . 1.021 no
C38 . H383 . 1.012 no
C39 . H391 . 1.024 no
C39 . H392 . 1.020 no
C39 . H393 . 1.009 no
