#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:05:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012177.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_7012177
loop_
_publ_author_name
'van Staveren, Dave R.'
'Weyhermüller, Thomas'
'Metzler-Nolte, Nils'
_publ_section_title
;
 Organometallic β-turn mimetics. A structural and spectroscopic study
 of inter-strand hydrogen bonding in ferrocene and cobaltocenium
 conjugates of amino acids and dipeptides
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              210
_journal_paper_doi               10.1039/b208363a
_journal_year                    2003
_chemical_formula_structural     '[C19 H19 Co N O]+, (C24 H20 B)-'
_chemical_formula_sum            'C43 H39 B Co N O'
_chemical_formula_weight         655.49
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.90(2)
_cell_angle_beta                 92.80(2)
_cell_angle_gamma                115.51(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4932(6)
_cell_length_b                   9.9247(8)
_cell_length_c                   9.9474(8)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    100(2)
_cell_volume                     831.68(19)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω, 0.3 deg./frame'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8997
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       'transparent platelet'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          4921
_reflns_number_total             5819
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208363a.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        831.65(15)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7012177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.31843(3) 0.58232(3) 0.89727(3) 0.02013(10) Uani 1 d . .
O1 O 0.4815(2) 0.9513(2) 0.7586(2) 0.0276(4) Uani 1 d . .
N1 N 0.2194(3) 0.8757(3) 0.7254(3) 0.0208(5) Uani 1 d . .
H1 H 0.1343(41) 0.8040(43) 0.7017(35) 0.025 Uiso 1 d . .
C1 C 0.3173(3) 0.6883(3) 0.7361(3) 0.0183(6) Uani 1 d . .
C2 C 0.4420(4) 0.6446(4) 0.7357(3) 0.0225(6) Uani 1 d . .
H2 H 0.5508(4) 0.7107(4) 0.7403(3) 0.027 Uiso 1 calc R .
C3 C 0.3748(4) 0.4845(4) 0.7273(3) 0.0273(7) Uani 1 d . .
H3 H 0.4307(4) 0.4247(4) 0.7259(3) 0.033 Uiso 1 calc R .
C4 C 0.2096(4) 0.4301(4) 0.7213(3) 0.0252(7) Uani 1 d . .
H4 H 0.1355(4) 0.3270(4) 0.7149(3) 0.030 Uiso 1 calc R .
C5 C 0.1732(4) 0.5547(3) 0.7265(3) 0.0218(6) Uani 1 d . .
H5 H 0.0710(4) 0.5500(3) 0.7240(3) 0.026 Uiso 1 calc R .
C6 C 0.2506(5) 0.6660(5) 1.0655(4) 0.0354(8) Uani 1 d . .
H6 H 0.1851(5) 0.7162(5) 1.0659(4) 0.043 Uiso 1 calc R .
C7 C 0.1989(5) 0.5089(5) 1.0569(4) 0.0436(10) Uani 1 d . .
H7 H 0.0927(5) 0.4348(5) 1.0502(4) 0.052 Uiso 1 calc R .
C8 C 0.3337(5) 0.4808(4) 1.0602(4) 0.0416(10) Uani 1 d . .
H8 H 0.3332(5) 0.3844(4) 1.0563(4) 0.050 Uiso 1 calc R .
C9 C 0.4675(5) 0.6201(4) 1.0701(3) 0.0337(8) Uani 1 d . .
H9 H 0.5733(5) 0.6345(4) 1.0739(3) 0.040 Uiso 1 calc R .
C10 C 0.4162(4) 0.7366(4) 1.0735(3) 0.0295(8) Uani 1 d . .
H10 H 0.4816(4) 0.8420(4) 1.0799(3) 0.035 Uiso 1 calc R .
C11 C 0.3472(3) 0.8503(3) 0.7421(3) 0.0189(5) Uani 1 d . .
C12 C 0.2365(3) 1.0279(3) 0.7110(3) 0.0230(6) Uani 1 d . .
H12 H 0.3328(3) 1.1041(3) 0.7720(3) 0.028 Uiso 1 calc R .
C13 C 0.2612(5) 1.0540(4) 0.5655(4) 0.0338(8) Uani 1 d . .
H13A H 0.3532(5) 1.0402(4) 0.5403(4) 0.051 Uiso 1 calc R .
H13B H 0.2784(5) 1.1575(4) 0.5590(4) 0.051 Uiso 1 calc R .
H13C H 0.1680(5) 0.9813(4) 0.5033(4) 0.051 Uiso 1 calc R .
C14 C 0.0964(3) 1.0463(3) 0.7619(3) 0.0188(5) Uani 1 d . .
C15 C 0.0985(4) 1.0891(3) 0.9022(3) 0.0242(6) Uani 1 d . .
H15 H 0.1880(4) 1.1085(3) 0.9631(3) 0.029 Uiso 1 calc R .
C16 C -0.0288(4) 1.1035(3) 0.9534(3) 0.0292(6) Uani 1 d . .
H16 H -0.0259(4) 1.1337(3) 1.0488(3) 0.035 Uiso 1 calc R .
C17 C -0.1594(4) 1.0737(4) 0.8654(4) 0.0325(7) Uani 1 d . .
H17 H -0.2478(4) 1.0806(4) 0.9005(4) 0.039 Uiso 1 calc R .
C18 C -0.1620(3) 1.0339(3) 0.7261(4) 0.0287(7) Uani 1 d . .
H18 H -0.2517(3) 1.0151(3) 0.6657(4) 0.034 Uiso 1 calc R .
C19 C -0.0346(3) 1.0213(3) 0.6744(3) 0.0224(6) Uani 1 d . .
H19 H -0.0367(3) 0.9954(3) 0.5785(3) 0.027 Uiso 1 calc R .
B1 B 0.7993(4) 0.4958(3) 1.3975(3) 0.0172(6) Uani 1 d . .
C20 C 0.6571(3) 0.3491(3) 1.2982(3) 0.0184(5) Uani 1 d . .
C21 C 0.6762(3) 0.3010(3) 1.1645(3) 0.0245(6) Uani 1 d . .
H21 H 0.7743(3) 0.3540(3) 1.1320(3) 0.029 Uiso 1 calc R .
C22 C 0.5575(4) 0.1786(4) 1.0769(3) 0.0294(7) Uani 1 d . .
H22 H 0.5753(4) 0.1500(4) 0.9865(3) 0.035 Uiso 1 calc R .
C23 C 0.4134(4) 0.0984(3) 1.1214(3) 0.0271(7) Uani 1 d . .
H23 H 0.3331(4) 0.0128(3) 1.0631(3) 0.033 Uiso 1 calc R .
C24 C 0.3880(4) 0.1446(4) 1.2513(3) 0.0258(7) Uani 1 d . .
H24 H 0.2890(4) 0.0917(4) 1.2824(3) 0.031 Uiso 1 calc R .
C25 C 0.5069(3) 0.2682(3) 1.3366(3) 0.0223(5) Uani 1 d . .
H25 H 0.4858(3) 0.2995(3) 1.4249(3) 0.027 Uiso 1 calc R .
C26 C 0.7785(3) 0.4968(3) 1.5605(3) 0.0174(5) Uani 1 d . .
C27 C 0.7302(4) 0.3638(3) 1.6182(3) 0.0231(6) Uani 1 d . .
H27 H 0.7013(4) 0.2698(3) 1.5593(3) 0.028 Uiso 1 calc R .
C28 C 0.7231(4) 0.3646(4) 1.7573(3) 0.0267(6) Uani 1 d . .
H28 H 0.6874(4) 0.2718(4) 1.7909(3) 0.032 Uiso 1 calc R .
C29 C 0.7676(4) 0.5001(4) 1.8484(3) 0.0261(6) Uani 1 d . .
H29 H 0.7623(4) 0.5005(4) 1.9436(3) 0.031 Uiso 1 calc R .
C30 C 0.8198(3) 0.6344(3) 1.7969(3) 0.0233(6) Uani 1 d . .
H30 H 0.8527(3) 0.7284(3) 1.8569(3) 0.028 Uiso 1 calc R .
C31 C 0.8239(3) 0.6305(3) 1.6560(3) 0.0198(5) Uani 1 d . .
H31 H 0.8594(3) 0.7237(3) 1.6231(3) 0.024 Uiso 1 calc R .
C32 C 0.8013(3) 0.6474(3) 1.3450(3) 0.0188(5) Uani 1 d . .
C33 C 0.7052(3) 0.7143(3) 1.3933(3) 0.0199(6) Uani 1 d . .
H33 H 0.6373(3) 0.6712(3) 1.4588(3) 0.024 Uiso 1 calc R .
C34 C 0.7062(4) 0.8421(3) 1.3480(3) 0.0250(6) Uani 1 d . .
H34 H 0.6407(4) 0.8849(3) 1.3841(3) 0.030 Uiso 1 calc R .
C35 C 0.8015(4) 0.9068(3) 1.2511(3) 0.0262(6) Uani 1 d . .
H35 H 0.8043(4) 0.9953(3) 1.2225(3) 0.031 Uiso 1 calc R .
C36 C 0.8929(4) 0.8403(4) 1.1964(3) 0.0270(7) Uani 1 d . .
H36 H 0.9570(4) 0.8817(4) 1.1281(3) 0.032 Uiso 1 calc R .
C37 C 0.8906(4) 0.7122(4) 1.2419(3) 0.0242(6) Uani 1 d . .
H37 H 0.9520(4) 0.6669(4) 1.2015(3) 0.029 Uiso 1 calc R .
C38 C 0.9685(3) 0.4866(3) 1.3847(3) 0.0189(6) Uani 1 d . .
C39 C 1.1139(3) 0.6154(3) 1.4039(3) 0.0233(6) Uani 1 d . .
H39 H 1.1156(3) 0.7128(3) 1.4184(3) 0.028 Uiso 1 calc R .
C40 C 1.2559(3) 0.6059(4) 1.4027(3) 0.0276(6) Uani 1 d . .
H40 H 1.3519(3) 0.6963(4) 1.4162(3) 0.033 Uiso 1 calc R .
C41 C 1.2592(4) 0.4672(4) 1.3820(3) 0.0296(7) Uani 1 d . .
H41 H 1.3562(4) 0.4609(4) 1.3799(3) 0.036 Uiso 1 calc R .
C42 C 1.1169(4) 0.3362(4) 1.3643(3) 0.0273(6) Uani 1 d . .
H42 H 1.1165(4) 0.2394(4) 1.3511(3) 0.033 Uiso 1 calc R .
C43 C 0.9759(3) 0.3470(3) 1.3657(3) 0.0247(6) Uani 1 d . .
H43 H 0.8805(3) 0.2562(3) 1.3534(3) 0.030 Uiso 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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 '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
C6 Co1 C7 40.6(2) . . ?
C6 Co1 C1 113.09(14) . . ?
C7 Co1 C1 142.2(2) . . ?
C6 Co1 C10 40.7(2) . . ?
C7 Co1 C10 68.4(2) . . ?
C1 Co1 C10 110.65(13) . . ?
C6 Co1 C4 136.5(2) . . ?
C7 Co1 C4 110.2(2) . . ?
C1 Co1 C4 68.46(13) . . ?
C10 Co1 C4 176.7(2) . . ?
C6 Co1 C2 142.67(15) . . ?
C7 Co1 C2 176.3(2) . . ?
C1 Co1 C2 40.90(12) . . ?
C10 Co1 C2 113.19(14) . . ?
C4 Co1 C2 68.35(14) . . ?
C6 Co1 C3 176.3(2) . . ?
C7 Co1 C3 136.0(2) . . ?
C1 Co1 C3 68.75(13) . . ?
C10 Co1 C3 142.4(2) . . ?
C4 Co1 C3 40.61(14) . . ?
C2 Co1 C3 40.76(13) . . ?
C6 Co1 C5 110.52(15) . . ?
C7 Co1 C5 112.6(2) . . ?
C1 Co1 C5 40.87(12) . . ?
C10 Co1 C5 136.81(14) . . ?
C4 Co1 C5 40.55(13) . . ?
C2 Co1 C5 68.65(13) . . ?
C3 Co1 C5 68.56(14) . . ?
C6 Co1 C8 68.3(2) . . ?
C7 Co1 C8 40.8(2) . . ?
C1 Co1 C8 176.6(2) . . ?
C10 Co1 C8 68.20(15) . . ?
C4 Co1 C8 112.87(14) . . ?
C2 Co1 C8 136.2(2) . . ?
C3 Co1 C8 110.07(15) . . ?
C5 Co1 C8 142.1(2) . . ?
C6 Co1 C9 68.4(2) . . ?
C7 Co1 C9 68.1(2) . . ?
C1 Co1 C9 137.16(14) . . ?
C10 Co1 C9 40.96(14) . . ?
C4 Co1 C9 141.74(14) . . ?
C2 Co1 C9 110.7(2) . . ?
C3 Co1 C9 112.7(2) . . ?
C5 Co1 C9 177.5(2) . . ?
C8 Co1 C9 40.0(2) . . ?
C11 N1 C12 120.5(2) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 C11 130.2(3) . . ?
C2 C1 C11 121.9(3) . . ?
C5 C1 Co1 69.9(2) . . ?
C2 C1 Co1 69.8(2) . . ?
C11 C1 Co1 127.0(2) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 Co1 69.6(2) . . ?
C1 C2 Co1 69.3(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Co1 69.6(2) . . ?
C2 C3 Co1 69.6(2) . . ?
C5 C4 C3 108.7(3) . . ?
C5 C4 Co1 69.9(2) . . ?
C3 C4 Co1 69.8(2) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 Co1 69.6(2) . . ?
C1 C5 Co1 69.3(2) . . ?
C7 C6 C10 108.6(4) . . ?
C7 C6 Co1 70.0(2) . . ?
C10 C6 Co1 70.3(2) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 Co1 69.4(2) . . ?
C8 C7 Co1 70.5(2) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Co1 70.1(2) . . ?
C7 C8 Co1 68.8(2) . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Co1 69.9(2) . . ?
C10 C9 Co1 68.9(2) . . ?
C6 C10 C9 107.4(3) . . ?
C6 C10 Co1 69.0(2) . . ?
C9 C10 Co1 70.1(2) . . ?
O1 C11 N1 123.1(2) . . ?
O1 C11 C1 120.5(3) . . ?
N1 C11 C1 116.4(2) . . ?
N1 C12 C13 110.5(3) . . ?
N1 C12 C14 108.9(2) . . ?
C13 C12 C14 114.3(3) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C12 122.6(3) . . ?
C15 C14 C12 118.9(3) . . ?
C16 C15 C14 120.7(3) . . ?
C17 C16 C15 119.7(3) . . ?
C16 C17 C18 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 C14 120.5(3) . . ?
C20 B1 C26 112.8(2) . . ?
C20 B1 C32 106.0(2) . . ?
C26 B1 C32 112.7(2) . . ?
C20 B1 C38 109.9(2) . . ?
C26 B1 C38 103.8(2) . . ?
C32 B1 C38 111.9(2) . . ?
C21 C20 C25 115.1(2) . . ?
C21 C20 B1 121.2(2) . . ?
C25 C20 B1 123.6(2) . . ?
C22 C21 C20 122.8(3) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C20 122.9(3) . . ?
C31 C26 C27 114.5(3) . . ?
C31 C26 B1 123.0(2) . . ?
C27 C26 B1 122.1(3) . . ?
C28 C27 C26 122.8(3) . . ?
C27 C28 C29 120.8(3) . . ?
C30 C29 C28 118.5(3) . . ?
C29 C30 C31 119.7(3) . . ?
C30 C31 C26 123.8(3) . . ?
C37 C32 C33 115.2(3) . . ?
C37 C32 B1 122.4(2) . . ?
C33 C32 B1 122.3(2) . . ?
C34 C33 C32 122.2(3) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 119.0(3) . . ?
C35 C36 C37 119.9(3) . . ?
C36 C37 C32 122.9(3) . . ?
C39 C38 C43 115.4(3) . . ?
C39 C38 B1 123.0(3) . . ?
C43 C38 B1 121.4(3) . . ?
C40 C39 C38 122.4(3) . . ?
C41 C40 C39 120.8(3) . . ?
C40 C41 C42 118.5(3) . . ?
C43 C42 C41 120.2(3) . . ?
C42 C43 C38 122.7(3) . . ?
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
Co1 C6 2.022(4) . ?
Co1 C7 2.031(4) . ?
Co1 C1 2.037(3) . ?
Co1 C10 2.039(3) . ?
Co1 C4 2.041(3) . ?
Co1 C2 2.043(3) . ?
Co1 C3 2.043(3) . ?
Co1 C5 2.045(3) . ?
Co1 C8 2.053(4) . ?
Co1 C9 2.056(3) . ?
O1 C11 1.221(3) . ?
N1 C11 1.349(4) . ?
N1 C12 1.477(3) . ?
C1 C5 1.425(4) . ?
C1 C2 1.425(4) . ?
C1 C11 1.499(4) . ?
C2 C3 1.423(5) . ?
C3 C4 1.417(5) . ?
C4 C5 1.416(4) . ?
C6 C7 1.407(6) . ?
C6 C10 1.411(5) . ?
C7 C8 1.422(6) . ?
C8 C9 1.404(6) . ?
C9 C10 1.433(5) . ?
C12 C13 1.517(5) . ?
C12 C14 1.519(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.377(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.384(4) . ?
B1 C20 1.643(4) . ?
B1 C26 1.643(4) . ?
B1 C32 1.652(4) . ?
B1 C38 1.657(4) . ?
C20 C21 1.398(4) . ?
C20 C25 1.406(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.388(4) . ?
C26 C31 1.404(4) . ?
C26 C27 1.412(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.399(4) . ?
C32 C37 1.407(4) . ?
C32 C33 1.408(4) . ?
C33 C34 1.400(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.388(5) . ?
C36 C37 1.399(4) . ?
C38 C39 1.401(4) . ?
C38 C43 1.406(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.378(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.389(4) . ?
