#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023623.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_4023623
loop_
_publ_author_name
'Pei-Yu Kuo'
'Ding-Yah Yang'
_publ_section_title
;
 Design of a Coumarin-Based Triketone as a Fluorescent
 Protecting Group for Primary Amines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6455
_journal_page_last               6458
_journal_paper_doi               10.1021/jo801060p
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C23 H24 N2 O5'
_chemical_formula_weight         408.44
_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-97
_cell_angle_alpha                90.575(9)
_cell_angle_beta                 96.413(9)
_cell_angle_gamma                107.660(8)
_cell_formula_units_Z            2
_cell_length_a                   7.826(3)
_cell_length_b                   10.316(5)
_cell_length_c                   13.546(6)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.925
_cell_measurement_theta_min      2.512
_cell_volume                     1034.5(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5934
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.1(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0506
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                3585
_reflns_number_total             4756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801060p-file005.cif
_cod_data_source_block           yut16m
_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 
;
_cod_database_code               4023623
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8743(5) 0.6674(4) 0.8752(3) 0.0690(10) Uani 1 1 d . . .
N2 N 0.4263(5) 0.3309(3) 0.4714(2) 0.0596(9) Uani 1 1 d . . .
H2A H 0.4066 0.2623 0.4304 0.072 Uiso 1 1 calc R . .
N3 N -0.3340(5) 1.0436(3) -0.5072(3) 0.0637(9) Uani 1 1 d . . .
N4 N 0.1728(5) 1.3902(3) -0.1190(2) 0.0587(9) Uani 1 1 d . . .
H4A H 0.2322 1.4613 -0.0818 0.070 Uiso 1 1 calc R . .
O1 O 0.2077(5) 0.0897(3) 0.4347(2) 0.0780(10) Uani 1 1 d . . .
O2 O 0.2608(5) 0.0409(3) 0.7386(3) 0.0875(11) Uani 1 1 d . . .
O3 O 0.4382(4) 0.2476(3) 0.7691(2) 0.0594(7) Uani 1 1 d . . .
O4 O 0.7058(5) 0.6245(4) 0.3776(3) 0.1058(13) Uani 1 1 d . . .
O5 O 0.6138(4) 0.4154(4) 0.3065(3) 0.0794(9) Uani 1 1 d . . .
O6 O 0.3791(4) 1.6339(3) -0.0898(2) 0.0681(8) Uani 1 1 d . . .
O7 O 0.2873(5) 1.6711(3) -0.3932(2) 0.0786(10) Uani 1 1 d . . .
O8 O 0.1082(4) 1.4648(3) -0.41632(18) 0.0563(7) Uani 1 1 d . . .
O9 O 0.4119(5) 1.3601(4) 0.0335(3) 0.0859(9) Uani 1 1 d . . .
O10 O 0.2981(5) 1.1360(4) 0.0123(4) 0.1037(13) Uani 1 1 d . . .
C1 C 0.0851(6) -0.0583(5) 0.5555(4) 0.0756(13) Uani 1 1 d . . .
H1A H 0.0165 -0.1107 0.4973 0.113 Uiso 1 1 calc R . .
H1B H 0.0044 -0.0379 0.5973 0.113 Uiso 1 1 calc R . .
H1C H 0.1533 -0.1098 0.5913 0.113 Uiso 1 1 calc R . .
C2 C 0.2116(6) 0.0719(4) 0.5251(3) 0.0584(10) Uani 1 1 d . . .
C3 C 0.3342(5) 0.1737(4) 0.5967(3) 0.0510(9) Uani 1 1 d . . .
C4 C 0.3382(5) 0.1450(4) 0.7001(3) 0.0569(10) Uani 1 1 d . . .
C5 C 0.5491(5) 0.3689(4) 0.7415(3) 0.0483(9) Uani 1 1 d . . .
C6 C 0.6526(5) 0.4538(4) 0.8186(3) 0.0544(10) Uani 1 1 d . . .
H6A H 0.6411 0.4284 0.8838 0.065 Uiso 1 1 calc R . .
C7 C 0.7762(5) 0.5793(4) 0.7995(3) 0.0552(10) Uani 1 1 d . . .
C8 C 0.7924(5) 0.6082(4) 0.6990(3) 0.0568(10) Uani 1 1 d . . .
H8A H 0.8767 0.6885 0.6838 0.068 Uiso 1 1 calc R . .
C9 C 0.6893(5) 0.5230(4) 0.6237(3) 0.0539(9) Uani 1 1 d . . .
H9A H 0.7065 0.5453 0.5584 0.065 Uiso 1 1 calc R . .
C10 C 0.5553(5) 0.4002(4) 0.6418(3) 0.0477(9) Uani 1 1 d . . .
C11 C 0.4383(5) 0.3027(4) 0.5675(3) 0.0506(9) Uani 1 1 d . . .
C12 C 0.8596(8) 0.6262(5) 0.9771(3) 0.0849(15) Uani 1 1 d . . .
H12A H 0.7710 0.5383 0.9772 0.127 Uiso 1 1 calc R . .
H12B H 0.8236 0.6915 1.0139 0.127 Uiso 1 1 calc R . .
H12C H 0.9744 0.6217 1.0074 0.127 Uiso 1 1 calc R . .
C13 C 0.9997(7) 0.7977(5) 0.8552(4) 0.0830(15) Uani 1 1 d . . .
H13A H 0.9931 0.8088 0.7847 0.124 Uiso 1 1 calc R . .
H13B H 1.1202 0.8007 0.8809 0.124 Uiso 1 1 calc R . .
H13C H 0.9685 0.8698 0.8867 0.124 Uiso 1 1 calc R . .
C14 C 0.4415(5) 0.4604(4) 0.4257(3) 0.0551(9) Uani 1 1 d . . .
H14A H 0.4480 0.5289 0.4778 0.066 Uiso 1 1 calc R . .
C15 C 0.6045(6) 0.5117(5) 0.3692(3) 0.0646(11) Uani 1 1 d . . .
C16 C 0.7558(8) 0.4527(8) 0.2416(5) 0.113(2) Uani 1 1 d . . .
H16A H 0.7479 0.3755 0.1992 0.169 Uiso 1 1 calc R . .
H16B H 0.8715 0.4814 0.2812 0.169 Uiso 1 1 calc R . .
H16C H 0.7415 0.5259 0.2016 0.169 Uiso 1 1 calc R . .
C17 C 0.2688(6) 0.4411(5) 0.3542(3) 0.0630(11) Uani 1 1 d . . .
H17A H 0.2580 0.3683 0.3057 0.076 Uiso 1 1 calc R . .
H17B H 0.1661 0.4120 0.3916 0.076 Uiso 1 1 calc R . .
C18 C 0.2592(5) 0.5659(4) 0.2993(3) 0.0535(9) Uani 1 1 d . . .
C19 C 0.2084(6) 0.6670(5) 0.3446(3) 0.0655(11) Uani 1 1 d . . .
H19A H 0.1836 0.6591 0.4102 0.079 Uiso 1 1 calc R . .
C20 C 0.1939(7) 0.7784(5) 0.2944(4) 0.0798(13) Uani 1 1 d . . .
H20A H 0.1590 0.8453 0.3257 0.096 Uiso 1 1 calc R . .
C21 C 0.2306(7) 0.7907(6) 0.1987(4) 0.0870(15) Uani 1 1 d . . .
H21A H 0.2201 0.8663 0.1647 0.104 Uiso 1 1 calc R . .
C22 C 0.2826(7) 0.6937(6) 0.1519(4) 0.0867(15) Uani 1 1 d . . .
H22A H 0.3080 0.7040 0.0864 0.104 Uiso 1 1 calc R . .
C23 C 0.2976(6) 0.5798(5) 0.2015(3) 0.0695(11) Uani 1 1 d . . .
H23A H 0.3330 0.5136 0.1697 0.083 Uiso 1 1 calc R . .
C24 C 0.4705(6) 1.7821(4) -0.2173(3) 0.0680(12) Uani 1 1 d . . .
H24A H 0.5450 1.8376 -0.1619 0.102 Uiso 1 1 calc R . .
H24B H 0.3925 1.8289 -0.2495 0.102 Uiso 1 1 calc R . .
H24C H 0.5458 1.7641 -0.2636 0.102 Uiso 1 1 calc R . .
C25 C 0.3584(5) 1.6498(4) -0.1809(3) 0.0525(9) Uani 1 1 d . . .
C26 C 0.2335(5) 1.5445(4) -0.2483(3) 0.0468(8) Uani 1 1 d . . .
C27 C 0.2159(5) 1.5688(4) -0.3524(3) 0.0504(9) Uani 1 1 d . . .
C28 C 0.0002(5) 1.3456(4) -0.3849(3) 0.0468(9) Uani 1 1 d . . .
C29 C -0.1120(5) 1.2593(4) -0.4587(3) 0.0518(9) Uani 1 1 d . . .
H29A H -0.1098 1.2840 -0.5245 0.062 Uiso 1 1 calc R . .
C30 C -0.2297(5) 1.1346(4) -0.4362(3) 0.0513(9) Uani 1 1 d . . .
C31 C -0.2363(6) 1.1090(4) -0.3337(3) 0.0588(10) Uani 1 1 d . . .
H31A H -0.3193 1.0303 -0.3150 0.071 Uiso 1 1 calc R . .
C32 C -0.1241(6) 1.1968(4) -0.2630(3) 0.0594(10) Uani 1 1 d . . .
H32A H -0.1335 1.1763 -0.1967 0.071 Uiso 1 1 calc R . .
C33 C 0.0055(5) 1.3168(4) -0.2840(3) 0.0457(8) Uani 1 1 d . . .
C34 C 0.1362(5) 1.4150(3) -0.2145(3) 0.0446(8) Uani 1 1 d . . .
C35 C -0.3350(8) 1.0771(7) -0.6111(4) 0.0984(19) Uani 1 1 d . . .
H35A H -0.2615 1.1696 -0.6159 0.148 Uiso 1 1 calc R . .
H35B H -0.4565 1.0670 -0.6396 0.148 Uiso 1 1 calc R . .
H35C H -0.2877 1.0171 -0.6463 0.148 Uiso 1 1 calc R . .
C36 C -0.4388(7) 0.9092(5) -0.4836(4) 0.0809(14) Uani 1 1 d . . .
H36A H -0.4273 0.9014 -0.4128 0.121 Uiso 1 1 calc R . .
H36B H -0.3956 0.8426 -0.5139 0.121 Uiso 1 1 calc R . .
H36C H -0.5635 0.8940 -0.5083 0.121 Uiso 1 1 calc R . .
C37 C 0.1292(6) 1.2639(4) -0.0674(3) 0.0551(9) Uani 1 1 d . . .
H37A H 0.0898 1.1857 -0.1152 0.066 Uiso 1 1 calc R . .
C38 C 0.2961(6) 1.2622(5) -0.0023(3) 0.0635(11) Uani 1 1 d . . .
C39 C 0.442(3) 1.107(3) 0.0494(18) 0.163(10) Uani 0.60 1 d P . .
H39A H 0.4967 1.0853 -0.0058 0.245 Uiso 0.60 1 d PR . .
H39B H 0.5206 1.1883 0.0843 0.245 Uiso 0.60 1 d PR . .
H39C H 0.4206 1.0331 0.0936 0.245 Uiso 0.60 1 d PR . .
C39' C 0.442(4) 1.137(3) 0.1090(16) 0.089(6) Uani 0.40 1 d P . .
H39D H 0.4012 1.1572 0.1699 0.134 Uiso 0.40 1 d PR . .
H39E H 0.4558 1.0475 0.1107 0.134 Uiso 0.40 1 d PR . .
H39F H 0.5558 1.2027 0.1014 0.134 Uiso 0.40 1 d PR . .
C40 C -0.0209(6) 1.2600(4) -0.0007(3) 0.0563(9) Uani 1 1 d . . .
H40A H 0.0231 1.3374 0.0467 0.068 Uiso 1 1 calc R . .
H40B H -0.1243 1.2711 -0.0423 0.068 Uiso 1 1 calc R . .
C41 C -0.0836(5) 1.1332(4) 0.0559(3) 0.0507(8) Uani 1 1 d . . .
C42 C -0.0165(6) 1.1276(5) 0.1535(3) 0.0647(10) Uani 1 1 d . . .
H42A H 0.0684 1.2044 0.1854 0.078 Uiso 1 1 calc R . .
C43 C -0.0719(8) 1.0113(6) 0.2048(3) 0.0841(15) Uani 1 1 d . . .
H43A H -0.0221 1.0092 0.2702 0.101 Uiso 1 1 calc R . .
C44 C -0.2016(9) 0.8972(6) 0.1598(5) 0.0921(16) Uani 1 1 d . . .
H44A H -0.2428 0.8193 0.1952 0.111 Uiso 1 1 calc R . .
C45 C -0.2670(7) 0.9007(5) 0.0647(4) 0.0836(14) Uani 1 1 d . . .
H45A H -0.3526 0.8240 0.0332 0.100 Uiso 1 1 calc R . .
C46 C -0.2084(6) 1.0171(4) 0.0133(3) 0.0650(11) Uani 1 1 d . . .
H46A H -0.2552 1.0168 -0.0529 0.078 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'
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
C7 N1 C13 120.9(4) . . ?
C7 N1 C12 119.0(4) . . ?
C13 N1 C12 120.0(4) . . ?
C11 N2 C14 129.6(3) . . ?
C30 N3 C36 121.6(4) . . ?
C30 N3 C35 120.1(4) . . ?
C36 N3 C35 118.3(4) . . ?
C34 N4 C37 130.9(3) . . ?
C5 O3 C4 122.2(3) . . ?
C15 O5 C16 117.1(4) . . ?
C28 O8 C27 123.2(3) . . ?
C38 O10 C39 122.9(12) . . ?
C38 O10 C39' 109.0(11) . . ?
C39 O10 C39' 31.8(14) . . ?
O1 C2 C3 120.7(4) . . ?
O1 C2 C1 116.5(4) . . ?
C3 C2 C1 122.7(4) . . ?
C11 C3 C4 119.7(3) . . ?
C11 C3 C2 121.9(4) . . ?
C4 C3 C2 118.2(4) . . ?
O2 C4 O3 112.8(4) . . ?
O2 C4 C3 128.9(4) . . ?
O3 C4 C3 118.3(3) . . ?
C10 C5 C6 123.6(4) . . ?
C10 C5 O3 121.5(3) . . ?
C6 C5 O3 115.0(4) . . ?
C5 C6 C7 120.2(4) . . ?
N1 C7 C8 122.2(4) . . ?
N1 C7 C6 121.0(4) . . ?
C8 C7 C6 116.8(4) . . ?
C9 C8 C7 122.1(4) . . ?
C8 C9 C10 121.7(4) . . ?
C5 C10 C9 115.3(3) . . ?
C5 C10 C11 118.3(3) . . ?
C9 C10 C11 126.2(4) . . ?
N2 C11 C3 119.2(3) . . ?
N2 C11 C10 121.4(4) . . ?
C3 C11 C10 119.4(4) . . ?
N2 C14 C17 107.2(3) . . ?
N2 C14 C15 114.3(4) . . ?
C17 C14 C15 109.2(3) . . ?
O4 C15 O5 124.7(4) . . ?
O4 C15 C14 124.4(4) . . ?
O5 C15 C14 110.8(4) . . ?
C18 C17 C14 115.0(3) . . ?
C19 C18 C23 118.8(4) . . ?
C19 C18 C17 120.8(4) . . ?
C23 C18 C17 120.5(4) . . ?
C18 C19 C20 121.1(4) . . ?
C21 C20 C19 119.7(5) . . ?
C20 C21 C22 120.9(5) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C18 119.3(4) . . ?
O6 C25 C26 121.3(4) . . ?
O6 C25 C24 116.7(3) . . ?
C26 C25 C24 121.9(4) . . ?
C34 C26 C27 119.4(3) . . ?
C34 C26 C25 121.9(3) . . ?
C27 C26 C25 118.7(3) . . ?
O7 C27 O8 113.8(3) . . ?
O7 C27 C26 128.0(3) . . ?
O8 C27 C26 118.2(3) . . ?
O8 C28 C29 115.1(3) . . ?
O8 C28 C33 121.4(3) . . ?
C29 C28 C33 123.5(3) . . ?
C28 C29 C30 120.6(4) . . ?
N3 C30 C29 122.2(4) . . ?
N3 C30 C31 121.3(4) . . ?
C29 C30 C31 116.4(3) . . ?
C32 C31 C30 121.1(4) . . ?
C31 C32 C33 123.5(4) . . ?
C28 C33 C32 114.5(3) . . ?
C28 C33 C34 117.5(3) . . ?
C32 C33 C34 128.0(4) . . ?
N4 C34 C26 117.6(3) . . ?
N4 C34 C33 123.0(3) . . ?
C26 C34 C33 119.4(3) . . ?
N4 C37 C38 107.4(3) . . ?
N4 C37 C40 109.6(3) . . ?
C38 C37 C40 108.7(3) . . ?
O9 C38 O10 123.5(5) . . ?
O9 C38 C37 125.3(4) . . ?
O10 C38 C37 111.1(4) . . ?
C39' C39 O10 96(3) . . ?
C39 C39' O10 53(2) . . ?
C41 C40 C37 115.8(3) . . ?
C42 C41 C46 116.4(4) . . ?
C42 C41 C40 121.4(3) . . ?
C46 C41 C40 122.1(3) . . ?
C41 C42 C43 121.5(4) . . ?
C42 C43 C44 120.2(4) . . ?
C45 C44 C43 119.0(5) . . ?
C44 C45 C46 120.3(5) . . ?
C45 C46 C41 122.5(4) . . ?
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
N1 C7 1.359(5) . ?
N1 C13 1.453(6) . ?
N1 C12 1.455(6) . ?
N2 C11 1.336(5) . ?
N2 C14 1.455(5) . ?
N3 C30 1.348(5) . ?
N3 C36 1.440(6) . ?
N3 C35 1.451(7) . ?
N4 C34 1.338(5) . ?
N4 C37 1.451(5) . ?
O1 C2 1.238(5) . ?
O2 C4 1.216(5) . ?
O3 C5 1.372(5) . ?
O3 C4 1.386(5) . ?
O4 C15 1.189(5) . ?
O5 C15 1.324(5) . ?
O5 C16 1.456(6) . ?
O6 C25 1.245(5) . ?
O7 C27 1.206(5) . ?
O8 C28 1.367(4) . ?
O8 C27 1.372(4) . ?
O9 C38 1.189(5) . ?
O10 C38 1.323(5) . ?
O10 C39 1.30(2) . ?
O10 C39' 1.63(2) . ?
C1 C2 1.500(6) . ?
C2 C3 1.458(6) . ?
C3 C11 1.420(5) . ?
C3 C4 1.433(6) . ?
C5 C10 1.394(5) . ?
C5 C6 1.369(5) . ?
C6 C7 1.408(6) . ?
C7 C8 1.408(6) . ?
C8 C9 1.353(5) . ?
C9 C10 1.422(5) . ?
C10 C11 1.442(5) . ?
C14 C17 1.531(6) . ?
C14 C15 1.520(6) . ?
C17 C18 1.511(6) . ?
C18 C19 1.384(6) . ?
C18 C23 1.391(6) . ?
C19 C20 1.369(7) . ?
C20 C21 1.357(7) . ?
C21 C22 1.364(8) . ?
C22 C23 1.389(7) . ?
C24 C25 1.503(6) . ?
C25 C26 1.450(5) . ?
C26 C34 1.431(5) . ?
C26 C27 1.433(5) . ?
C28 C29 1.369(5) . ?
C28 C33 1.400(5) . ?
C29 C30 1.396(5) . ?
C30 C31 1.419(6) . ?
C31 C32 1.350(6) . ?
C32 C33 1.397(5) . ?
C33 C34 1.448(5) . ?
C37 C38 1.497(6) . ?
C37 C40 1.551(5) . ?
C39 C39' 0.86(3) . ?
C40 C41 1.501(5) . ?
C41 C42 1.376(5) . ?
C41 C46 1.368(5) . ?
C42 C43 1.371(7) . ?
C43 C44 1.382(8) . ?
C44 C45 1.337(8) . ?
C45 C46 1.376(6) . ?
