#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054052.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_7054052
loop_
_publ_author_name
'Shiga, Takuya'
'Takeo, Mayumi'
'Iijima, Fumichika'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Syntheses, structures and magnetic properties of two-dimensional chiral
 coordination polymers based on a tetradentate chiral ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1946
_journal_paper_doi               10.1039/c3nj01128c
_journal_volume                  38
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C72 H52 Co2 Mo N16, 5(O)'
_chemical_formula_sum            'C72 H52 Co2 Mo N16 O5'
_chemical_formula_weight         1435.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.045(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.943(7)
_cell_length_b                   11.568(7)
_cell_length_c                   19.366(10)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.887
_cell_measurement_theta_min      2.46
_cell_volume                     3348(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2008
_diffrn_reflns_av_unetI/netI     0.6105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9245
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.051
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plates
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      0.674
_refine_ls_R_factor_all          0.2450
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                1318
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3nj01128c.txt
_cod_data_source_block           Comp2
_cod_database_code               7054052
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.2668(2) 0.2753(3) 0.38109(19) 0.0299(11) Uani 1 1 d . . .
Mo1 Mo 0.0000 0.0506(2) 0.5000 0.0287(11) Uani 1 2 d S T P
N1 N 0.2051(14) 0.415(2) 0.3334(13) 0.040(4) Uani 1 1 d . U .
N2 N 0.3861(13) 0.3038(17) 0.3087(12) 0.035(5) Uani 1 1 d . U .
H2 H 0.4192 0.3687 0.3313 0.041 Uiso 1 1 calc R U .
N3 N 0.1912(15) 0.1868(19) 0.2914(13) 0.040(5) Uani 1 1 d . U .
H3 H 0.1477 0.1326 0.3136 0.048 Uiso 1 1 calc R U .
N4 N 0.3411(16) 0.1261(19) 0.3934(14) 0.050(5) Uani 1 1 d . U .
N5 N 0.1584(14) 0.2249(17) 0.4403(12) 0.030(5) Uani 1 1 d . U .
N6 N -0.1636(12) -0.1241(17) 0.4498(10) 0.022(4) Uani 1 1 d . U .
N7 N 0.0722(15) -0.082(2) 0.3567(15) 0.061(7) Uani 1 1 d . U .
N8 N -0.0849(16) 0.176(2) 0.3594(15) 0.054(7) Uani 1 1 d . U .
O1 O 0.526(4) 0.607(4) 0.043(3) 0.30(3) Uiso 1 1 d . . .
O2 O 0.536(4) 0.332(5) 0.034(4) 0.15(3) Uiso 0.5 1 d . . P
O3 O 0.422(3) 0.457(4) -0.102(3) 0.28(3) Uiso 1 1 d . . .
C1 C 0.2188(16) 0.527(2) 0.3476(16) 0.046(5) Uani 1 1 d . U .
H1 H 0.2514 0.5445 0.3884 0.055 Uiso 1 1 calc R U .
C2 C 0.1892(19) 0.621(3) 0.3072(18) 0.053(5) Uani 1 1 d . U .
H2A H 0.1958 0.6987 0.3224 0.064 Uiso 1 1 calc R U .
C3 C 0.1499(19) 0.595(3) 0.2441(18) 0.055(5) Uani 1 1 d . U .
H3A H 0.1359 0.6551 0.2126 0.067 Uiso 1 1 calc R U .
C4 C 0.131(2) 0.485(3) 0.2269(19) 0.054(5) Uani 1 1 d . U .
H4 H 0.1003 0.4658 0.1856 0.065 Uiso 1 1 calc R U .
C5 C 0.1603(18) 0.398(3) 0.2734(17) 0.046(4) Uani 1 1 d . U .
C6 C 0.1376(17) 0.270(3) 0.2548(15) 0.045(5) Uani 1 1 d . U .
H6 H 0.0737 0.2557 0.2652 0.054 Uiso 1 1 calc R U .
H6A H 0.1463 0.2588 0.2046 0.054 Uiso 1 1 calc R U .
C7 C 0.249(2) 0.116(3) 0.2499(16) 0.045(5) Uani 1 1 d . U .
C8 C 0.243(2) -0.009(2) 0.2616(16) 0.048(5) Uani 1 1 d . U .
H8 H 0.2003 -0.0403 0.2926 0.058 Uiso 1 1 calc R U .
C9 C 0.3014(19) -0.082(3) 0.2272(15) 0.047(5) Uani 1 1 d . U .
H9 H 0.3006 -0.1617 0.2376 0.057 Uiso 1 1 calc R U .
C10 C 0.3618(19) -0.041(2) 0.1772(16) 0.044(4) Uani 1 1 d . U .
C11 C 0.4158(18) -0.120(3) 0.1425(15) 0.045(5) Uani 1 1 d . U .
H11 H 0.4095 -0.2008 0.1509 0.054 Uiso 1 1 calc R U .
C12 C 0.4790(19) -0.080(3) 0.0953(16) 0.047(5) Uani 1 1 d . U .
H12 H 0.5165 -0.1310 0.0700 0.057 Uiso 1 1 calc R U .
C13 C 0.4837(17) 0.038(3) 0.0877(14) 0.048(5) Uani 1 1 d . U .
H13 H 0.5292 0.0673 0.0584 0.058 Uiso 1 1 calc R U .
C14 C 0.4295(18) 0.115(2) 0.1182(15) 0.043(5) Uani 1 1 d . U .
H14 H 0.4337 0.1947 0.1073 0.052 Uiso 1 1 calc R U .
C15 C 0.3650(17) 0.074(2) 0.1674(14) 0.040(4) Uani 1 1 d . U .
C16 C 0.3081(19) 0.155(2) 0.1991(15) 0.040(5) Uani 1 1 d . U .
C17 C 0.3208(16) 0.283(2) 0.1931(13) 0.033(4) Uani 1 1 d . U .
C18 C 0.2908(18) 0.334(2) 0.1303(15) 0.037(4) Uani 1 1 d . U .
C19 C 0.2438(17) 0.272(3) 0.0790(14) 0.044(4) Uani 1 1 d . U .
H19 H 0.2351 0.1907 0.0834 0.052 Uiso 1 1 calc R U .
C20 C 0.2104(19) 0.331(2) 0.0219(16) 0.048(5) Uani 1 1 d . U .
H20 H 0.1755 0.2914 -0.0114 0.058 Uiso 1 1 calc R U .
C21 C 0.228(2) 0.449(3) 0.0132(16) 0.051(5) Uani 1 1 d . U .
H21 H 0.2074 0.4859 -0.0276 0.061 Uiso 1 1 calc R U .
C22 C 0.2714(18) 0.510(2) 0.0593(15) 0.048(5) Uani 1 1 d . U .
H22 H 0.2797 0.5907 0.0527 0.057 Uiso 1 1 calc R U .
C23 C 0.3066(18) 0.454(2) 0.1200(15) 0.041(4) Uani 1 1 d . U .
C24 C 0.3513(17) 0.518(2) 0.1695(14) 0.040(4) Uani 1 1 d . U .
H24 H 0.3655 0.5964 0.1608 0.048 Uiso 1 1 calc R U .
C25 C 0.3754(16) 0.469(2) 0.2306(14) 0.035(4) Uani 1 1 d . U .
H25 H 0.4000 0.5155 0.2663 0.042 Uiso 1 1 calc R U .
C26 C 0.3641(17) 0.351(2) 0.2407(15) 0.030(4) Uani 1 1 d . U .
C27 C 0.4482(17) 0.210(2) 0.3129(16) 0.041(5) Uani 1 1 d . U .
H27 H 0.5064 0.2398 0.3295 0.049 Uiso 1 1 calc R U .
H27A H 0.4576 0.1781 0.2660 0.049 Uiso 1 1 calc R U .
C28 C 0.4191(19) 0.115(2) 0.3588(18) 0.048(5) Uani 1 1 d . U .
C29 C 0.4727(19) 0.017(2) 0.3728(16) 0.059(5) Uani 1 1 d . U .
H29 H 0.5302 0.0114 0.3522 0.071 Uiso 1 1 calc R U .
C30 C 0.444(2) -0.069(3) 0.4155(18) 0.064(6) Uani 1 1 d . U .
H30 H 0.4795 -0.1348 0.4240 0.077 Uiso 1 1 calc R U .
C31 C 0.360(2) -0.057(3) 0.4461(19) 0.066(6) Uani 1 1 d . U .
H31 H 0.3350 -0.1188 0.4721 0.079 Uiso 1 1 calc R U .
C32 C 0.3138(17) 0.050(3) 0.4373(16) 0.060(5) Uani 1 1 d . U .
H32 H 0.2620 0.0653 0.4641 0.072 Uiso 1 1 calc R U .
C33 C 0.1026(18) 0.164(2) 0.4640(16) 0.032(5) Uani 1 1 d . U .
C34 C -0.1060(15) -0.063(2) 0.4702(13) 0.019(4) Uani 1 1 d . U .
C35 C 0.0491(17) -0.034(3) 0.4069(18) 0.057(7) Uani 1 1 d . U .
C36 C -0.053(2) 0.133(3) 0.410(2) 0.046(7) Uani 1 1 d . U .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
N6 Co1 N4 97.3(9) 3 .
N6 Co1 N5 101.3(8) 3 .
N4 Co1 N5 97.0(9) . .
N6 Co1 N1 94.1(9) 3 .
N4 Co1 N1 160.0(10) . .
N5 Co1 N1 96.8(8) . .
N6 Co1 N2 85.5(8) 3 .
N4 Co1 N2 76.8(9) . .
N5 Co1 N2 171.5(8) . .
N1 Co1 N2 87.8(8) . .
N6 Co1 N3 170.7(9) 3 .
N4 Co1 N3 88.8(9) . .
N5 Co1 N3 84.8(9) . .
N1 Co1 N3 78.1(9) . .
N2 Co1 N3 89.1(8) . .
C33 Mo1 C33 104.4(14) 2_556 .
C33 Mo1 C34 86.1(9) 2_556 .
C33 Mo1 C34 145.2(10) . .
C33 Mo1 C34 145.2(10) 2_556 2_556
C33 Mo1 C34 86.1(9) . 2_556
C34 Mo1 C34 104.2(13) . 2_556
C33 Mo1 C36 74.3(12) 2_556 .
C33 Mo1 C36 74.2(11) . .
C34 Mo1 C36 77.1(10) . .
C34 Mo1 C36 140.2(11) 2_556 .
C33 Mo1 C36 74.2(11) 2_556 2_556
C33 Mo1 C36 74.3(12) . 2_556
C34 Mo1 C36 140.2(11) . 2_556
C34 Mo1 C36 77.1(10) 2_556 2_556
C36 Mo1 C36 127.4(17) . 2_556
C33 Mo1 C35 76.3(11) 2_556 2_556
C33 Mo1 C35 142.1(11) . 2_556
C34 Mo1 C35 72.3(11) . 2_556
C34 Mo1 C35 75.5(9) 2_556 2_556
C36 Mo1 C35 138.5(10) . 2_556
C36 Mo1 C35 69.5(13) 2_556 2_556
C33 Mo1 C35 142.1(11) 2_556 .
C33 Mo1 C35 76.3(11) . .
C34 Mo1 C35 75.5(9) . .
C34 Mo1 C35 72.3(11) 2_556 .
C36 Mo1 C35 69.5(13) . .
C36 Mo1 C35 138.5(10) 2_556 .
C35 Mo1 C35 126.4(18) 2_556 .
C1 N1 C5 113(3) . .
C1 N1 Co1 126(2) . .
C5 N1 Co1 119(2) . .
C27 N2 C26 119(2) . .
C27 N2 Co1 111.1(16) . .
C26 N2 Co1 115.5(15) . .
C27 N2 H2 103.0 . .
C26 N2 H2 103.0 . .
Co1 N2 H2 103.0 . .
C7 N3 C6 116(3) . .
C7 N3 Co1 112.5(18) . .
C6 N3 Co1 110.2(17) . .
C7 N3 H3 105.7 . .
C6 N3 H3 105.7 . .
Co1 N3 H3 105.7 . .
C32 N4 C28 123(3) . .
C32 N4 Co1 118(2) . .
C28 N4 Co1 119(2) . .
C33 N5 Co1 159(2) . .
C34 N6 Co1 158(2) . 3_445
N1 C1 C2 126(3) . .
N1 C1 H1 117.2 . .
C2 C1 H1 117.2 . .
C3 C2 C1 117(3) . .
C3 C2 H2A 121.6 . .
C1 C2 H2A 121.6 . .
C4 C3 C2 121(3) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 117(3) . .
C3 C4 H4 121.7 . .
C5 C4 H4 121.7 . .
N1 C5 C4 127(3) . .
N1 C5 C6 116(3) . .
C4 C5 C6 117(3) . .
N3 C6 C5 114(2) . .
N3 C6 H6 108.8 . .
C5 C6 H6 108.8 . .
N3 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
H6 C6 H6A 107.7 . .
C16 C7 N3 126(3) . .
C16 C7 C8 117(3) . .
N3 C7 C8 116(3) . .
C9 C8 C7 119(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 122(3) . .
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C15 C10 C11 124(3) . .
C15 C10 C9 117(3) . .
C11 C10 C9 119(3) . .
C12 C11 C10 119(3) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 116(3) . .
C13 C12 H12 122.1 . .
C11 C12 H12 122.1 . .
C14 C13 C12 126(3) . .
C14 C13 H13 117.2 . .
C12 C13 H13 117.2 . .
C13 C14 C15 119(3) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C10 C15 C16 125(3) . .
C10 C15 C14 116(3) . .
C16 C15 C14 119(3) . .
C15 C16 C7 119(3) . .
C15 C16 C17 123(3) . .
C7 C16 C17 117(2) . .
C26 C17 C18 118(3) . .
C26 C17 C16 125(3) . .
C18 C17 C16 116(2) . .
C19 C18 C23 119(3) . .
C19 C18 C17 123(3) . .
C23 C18 C17 118(3) . .
C20 C19 C18 119(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C21 C20 C19 121(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 122(3) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C23 120(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C18 120(3) . .
C24 C23 C22 120(3) . .
C18 C23 C22 119(3) . .
C25 C24 C23 121(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 120(3) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C17 C26 C25 122(3) . .
C17 C26 N2 119(2) . .
C25 C26 N2 118(3) . .
N2 C27 C28 114(2) . .
N2 C27 H27 108.8 . .
C28 C27 H27 108.8 . .
N2 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
H27 C27 H27A 107.7 . .
N4 C28 C29 118(3) . .
N4 C28 C27 119(3) . .
C29 C28 C27 123(3) . .
C30 C29 C28 121(3) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 119(3) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C30 C31 C32 118(3) . .
C30 C31 H31 121.1 . .
C32 C31 H31 121.1 . .
N4 C32 C31 121(3) . .
N4 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
N5 C33 Mo1 176(3) . .
N6 C34 Mo1 176(2) . .
N7 C35 Mo1 177(2) . .
N8 C36 Mo1 178(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 2.05(2) 3
Co1 N4 2.07(2) .
Co1 N5 2.07(2) .
Co1 N1 2.08(2) .
Co1 N2 2.29(2) .
Co1 N3 2.31(2) .
Mo1 C33 2.13(3) 2_556
Mo1 C33 2.13(3) .
Mo1 C34 2.14(2) .
Mo1 C34 2.14(2) 2_556
Mo1 C36 2.14(4) .
Mo1 C36 2.14(4) 2_556
Mo1 C35 2.18(3) 2_556
Mo1 C35 2.18(3) .
N1 C1 1.34(3) .
N1 C5 1.35(4) .
N2 C27 1.43(3) .
N2 C26 1.46(3) .
N2 H2 1.0000 .
N3 C7 1.43(3) .
N3 C6 1.44(3) .
N3 H3 1.0000 .
N4 C32 1.29(3) .
N4 C28 1.35(3) .
N5 C33 1.19(3) .
N6 C34 1.18(3) .
N6 Co1 2.051(19) 3_445
N7 C35 1.17(3) .
N8 C36 1.20(4) .
O2 O2 1.70(12) 2_655
C1 C2 1.41(4) .
C1 H1 0.9500 .
C2 C3 1.39(4) .
C2 H2A 0.9500 .
C3 C4 1.34(4) .
C3 H3A 0.9500 .
C4 C5 1.41(4) .
C4 H4 0.9500 .
C5 C6 1.56(4) .
C6 H6 0.9900 .
C6 H6A 0.9900 .
C7 C16 1.40(4) .
C7 C8 1.47(3) .
C8 C9 1.38(4) .
C8 H8 0.9500 .
C9 C10 1.41(4) .
C9 H9 0.9500 .
C10 C15 1.35(4) .
C10 C11 1.40(3) .
C11 C12 1.40(4) .
C11 H11 0.9500 .
C12 C13 1.37(4) .
C12 H12 0.9500 .
C13 C14 1.34(3) .
C13 H13 0.9500 .
C14 C15 1.43(3) .
C14 H14 0.9500 .
C15 C16 1.40(3) .
C16 C17 1.49(3) .
C17 C26 1.38(3) .
C17 C18 1.43(4) .
C18 C19 1.41(4) .
C18 C23 1.43(3) .
C19 C20 1.39(4) .
C19 H19 0.9500 .
C20 C21 1.39(4) .
C20 H20 0.9500 .
C21 C22 1.31(4) .
C21 H21 0.9500 .
C22 C23 1.44(4) .
C22 H22 0.9500 .
C23 C24 1.38(3) .
C24 C25 1.36(3) .
C24 H24 0.9500 .
C25 C26 1.39(3) .
C25 H25 0.9500 .
C27 C28 1.47(4) .
C27 H27 0.9900 .
C27 H27A 0.9900 .
C28 C29 1.41(3) .
C29 C30 1.37(4) .
C29 H29 0.9500 .
C30 C31 1.38(4) .
C30 H30 0.9500 .
C31 C32 1.43(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
