#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313887.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_4313887
loop_
_publ_author_name
'Fuh-An Yang'
'Jyh-Horung Chen'
'Hsi-Ying Hsieh'
'Shanmugam Elango'
'Lian-Pin Hwang'
_publ_section_title
;
 Metal Complexes of N-Benzamidoporphyrin:
 (N-Benzimido-meso-tetraphenylporphyrinato)(methanol)zinc(II) Methanol
 Solvate and
 (Acetato)(N-benzamido-meso-tetraphenylporphyrinato)cadmium(II) Benzene
 Solvate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4603
_journal_page_last               4609
_journal_paper_doi               10.1021/ic0207202
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C53 H41 N5 O3 Zn'
_chemical_formula_weight         861.28
_chemical_name_systematic
;
  ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7900(10)
_cell_length_b                   17.1595(12)
_cell_length_c                   17.4248(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4375.1(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24533
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_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          0.1488
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                5399
_reflns_number_total             8590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0207202_2.cif
_cod_data_source_block
chen18m[Zn(N-NCOC6H5-tpp)(MeOH)][compound2(MeOH)]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313887
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.43612(2) 0.12966(2) 0.25973(2) 0.03412(15) Uani 1 1 d . . .
O1 O 0.2912(3) 0.3228(2) 0.3380(3) 0.127(2) Uani 1 1 d . . .
O2 O 0.37809(19) 0.01543(16) 0.26168(16) 0.0504(7) Uani 1 1 d . . .
H2A H 0.341(3) 0.001(3) 0.217(3) 0.082(16) Uiso 1 1 d . . .
N1 N 0.49938(18) 0.12583(17) 0.37287(16) 0.0352(7) Uani 1 1 d . . .
N2 N 0.54953(18) 0.12798(17) 0.21553(17) 0.0344(7) Uani 1 1 d . . .
N3 N 0.35494(18) 0.14326(16) 0.15358(16) 0.0328(6) Uani 1 1 d . . .
N4 N 0.29353(18) 0.17136(17) 0.31776(16) 0.0341(7) Uani 1 1 d . . .
N5 N 0.36140(18) 0.21939(17) 0.29423(17) 0.0365(7) Uani 1 1 d . . .
C1 C 0.3711(2) 0.1418(2) 0.4507(2) 0.0370(8) Uani 1 1 d . . .
C2 C 0.4642(2) 0.1426(2) 0.4404(2) 0.0360(8) Uani 1 1 d . . .
C3 C 0.5389(2) 0.1574(2) 0.5014(2) 0.0423(9) Uani 1 1 d . . .
H3A H 0.5342 0.1703 0.5525 0.051 Uiso 1 1 calc R . .
C4 C 0.6174(2) 0.1490(2) 0.4707(2) 0.0426(9) Uani 1 1 d . . .
H4A H 0.6764 0.1548 0.4970 0.051 Uiso 1 1 calc R . .
C5 C 0.5929(2) 0.1295(2) 0.3904(2) 0.0356(8) Uani 1 1 d . . .
C6 C 0.6557(2) 0.1204(2) 0.3374(2) 0.0366(8) Uani 1 1 d . . .
C7 C 0.6351(2) 0.1163(2) 0.2565(2) 0.0346(8) Uani 1 1 d . . .
C8 C 0.6972(2) 0.1015(2) 0.2016(2) 0.0445(9) Uani 1 1 d . . .
H8A H 0.7592 0.0904 0.2136 0.053 Uiso 1 1 calc R . .
C9 C 0.6491(2) 0.1065(2) 0.1298(2) 0.0409(9) Uani 1 1 d . . .
H9A H 0.6719 0.0996 0.0833 0.049 Uiso 1 1 calc R . .
C10 C 0.5567(2) 0.1244(2) 0.1381(2) 0.0339(8) Uani 1 1 d . . .
C11 C 0.4836(2) 0.1381(2) 0.0778(2) 0.0348(8) Uani 1 1 d . . .
C12 C 0.3919(2) 0.1525(2) 0.0865(2) 0.0353(8) Uani 1 1 d . . .
C13 C 0.3222(2) 0.1804(2) 0.0262(2) 0.0443(9) Uani 1 1 d . . .
H13A H 0.3295 0.1921 -0.0246 0.053 Uiso 1 1 calc R . .
C14 C 0.2445(3) 0.1861(2) 0.0575(2) 0.0451(9) Uani 1 1 d . . .
H14A H 0.1881 0.2022 0.0318 0.054 Uiso 1 1 calc R . .
C15 C 0.2634(2) 0.1631(2) 0.1371(2) 0.0357(8) Uani 1 1 d . . .
C16 C 0.1984(2) 0.1580(2) 0.1884(2) 0.0348(8) Uani 1 1 d . . .
C17 C 0.2152(2) 0.1490(2) 0.2697(2) 0.0361(8) Uani 1 1 d . . .
C18 C 0.1611(2) 0.1093(2) 0.3182(2) 0.0423(9) Uani 1 1 d . . .
H18A H 0.1027 0.0895 0.3029 0.051 Uiso 1 1 calc R . .
C19 C 0.2091(2) 0.1052(2) 0.3908(2) 0.0428(9) Uani 1 1 d . . .
H19A H 0.1889 0.0820 0.4335 0.051 Uiso 1 1 calc R . .
C20 C 0.2949(2) 0.1419(2) 0.3910(2) 0.0353(8) Uani 1 1 d . . .
C21 C 0.3481(2) 0.1346(2) 0.5310(2) 0.0404(9) Uani 1 1 d . . .
C22 C 0.2779(3) 0.1779(3) 0.5535(2) 0.0505(10) Uani 1 1 d . . .
H22A H 0.2456 0.2125 0.5187 0.061 Uiso 1 1 calc R . .
C23 C 0.2549(3) 0.1705(3) 0.6276(3) 0.0652(14) Uani 1 1 d . . .
H23A H 0.2067 0.1992 0.6419 0.078 Uiso 1 1 calc R . .
C24 C 0.3038(4) 0.1204(3) 0.6801(3) 0.0685(14) Uani 1 1 d . . .
H24A H 0.2892 0.1159 0.7301 0.082 Uiso 1 1 calc R . .
C25 C 0.3739(3) 0.0772(3) 0.6583(2) 0.0580(12) Uani 1 1 d . . .
H25A H 0.4074 0.0439 0.6938 0.070 Uiso 1 1 calc R . .
C26 C 0.3947(3) 0.0832(2) 0.5844(2) 0.0477(10) Uani 1 1 d . . .
H26A H 0.4410 0.0524 0.5698 0.057 Uiso 1 1 calc R . .
C27 C 0.7555(2) 0.1184(2) 0.3704(2) 0.0402(9) Uani 1 1 d . . .
C28 C 0.7904(3) 0.0642(3) 0.4257(3) 0.0557(11) Uani 1 1 d . . .
H28A H 0.7517 0.0276 0.4431 0.067 Uiso 1 1 calc R . .
C29 C 0.8834(3) 0.0639(3) 0.4557(3) 0.0733(15) Uani 1 1 d . . .
H29A H 0.9063 0.0272 0.4929 0.088 Uiso 1 1 calc R . .
C30 C 0.9406(3) 0.1178(4) 0.4301(3) 0.0777(16) Uani 1 1 d . . .
H30A H 1.0025 0.1174 0.4497 0.093 Uiso 1 1 calc R . .
C31 C 0.9071(3) 0.1718(3) 0.3762(3) 0.0702(15) Uani 1 1 d . . .
H31A H 0.9465 0.2080 0.3591 0.084 Uiso 1 1 calc R . .
C32 C 0.8142(3) 0.1735(3) 0.3461(2) 0.0558(11) Uani 1 1 d . . .
H32A H 0.7917 0.2112 0.3100 0.067 Uiso 1 1 calc R . .
C33 C 0.5062(2) 0.1393(2) -0.0030(2) 0.0358(8) Uani 1 1 d . . .
C34 C 0.4643(3) 0.0864(2) -0.0571(2) 0.0475(10) Uani 1 1 d . . .
H34A H 0.4219 0.0511 -0.0432 0.057 Uiso 1 1 calc R . .
C35 C 0.4857(3) 0.0862(3) -0.1321(2) 0.0571(11) Uani 1 1 d . . .
H35A H 0.4579 0.0505 -0.1683 0.069 Uiso 1 1 calc R . .
C36 C 0.5475(3) 0.1383(3) -0.1527(3) 0.0578(12) Uani 1 1 d . . .
H36A H 0.5617 0.1378 -0.2030 0.069 Uiso 1 1 calc R . .
C37 C 0.5889(3) 0.1914(3) -0.1004(2) 0.0497(10) Uani 1 1 d . . .
H37A H 0.6309 0.2268 -0.1150 0.060 Uiso 1 1 calc R . .
C38 C 0.5675(2) 0.1919(2) -0.0256(2) 0.0436(9) Uani 1 1 d . . .
H38A H 0.5950 0.2283 0.0099 0.052 Uiso 1 1 calc R . .
C39 C 0.0996(2) 0.1557(2) 0.1539(2) 0.0377(8) Uani 1 1 d . . .
C40 C 0.0690(3) 0.1092(3) 0.0909(3) 0.0574(12) Uani 1 1 d . . .
H40A H 0.1104 0.0787 0.0688 0.069 Uiso 1 1 calc R . .
C41 C -0.0234(3) 0.1074(3) 0.0600(3) 0.0771(16) Uani 1 1 d . . .
H41A H -0.0438 0.0757 0.0177 0.092 Uiso 1 1 calc R . .
C42 C -0.0845(3) 0.1532(3) 0.0927(3) 0.0739(15) Uani 1 1 d . . .
H42A H -0.1461 0.1525 0.0720 0.089 Uiso 1 1 calc R . .
C43 C -0.0553(3) 0.1992(3) 0.1549(3) 0.0617(12) Uani 1 1 d . . .
H43A H -0.0970 0.2294 0.1769 0.074 Uiso 1 1 calc R . .
C44 C 0.0369(2) 0.2010(3) 0.1855(2) 0.0479(10) Uani 1 1 d . . .
H44A H 0.0567 0.2329 0.2277 0.058 Uiso 1 1 calc R . .
C45 C 0.3516(3) 0.2936(2) 0.3058(3) 0.0505(10) Uani 1 1 d . . .
C46 C 0.4223(3) 0.3435(3) 0.2772(3) 0.0592(12) Uani 1 1 d . . .
C47 C 0.4597(6) 0.4050(6) 0.3170(5) 0.159(4) Uani 1 1 d . . .
H47A H 0.4410 0.4175 0.3642 0.191 Uiso 1 1 calc R . .
C48 C 0.5274(7) 0.4519(6) 0.2891(6) 0.191(5) Uani 1 1 d . . .
H48A H 0.5568 0.4908 0.3204 0.230 Uiso 1 1 calc R . .
C49 C 0.5478(6) 0.4405(4) 0.2209(6) 0.136(3) Uani 1 1 d . . .
H49A H 0.5923 0.4711 0.2030 0.163 Uiso 1 1 calc R . .
C50 C 0.5058(6) 0.3856(6) 0.1761(5) 0.141(3) Uani 1 1 d . . .
H50A H 0.5191 0.3788 0.1259 0.169 Uiso 1 1 calc R . .
C51 C 0.4413(5) 0.3374(5) 0.2041(4) 0.126(3) Uani 1 1 d . . .
H51A H 0.4107 0.3002 0.1713 0.151 Uiso 1 1 calc R . .
C52 C 0.3624(3) -0.0357(3) 0.3221(2) 0.0588(12) Uani 1 1 d . . .
H52A H 0.3341 -0.0826 0.3002 0.088 Uiso 1 1 calc R . .
H52B H 0.3228 -0.0109 0.3538 0.088 Uiso 1 1 calc R . .
H52C H 0.4195 -0.0482 0.3532 0.088 Uiso 1 1 calc R . .
O3 O 0.2463(2) 0.4685(2) 0.3585(2) 0.0571(8) Uani 1 1 d . . .
H3B H 0.256(3) 0.429(3) 0.344(3) 0.049(14) Uiso 1 1 d . . .
C60 C 0.2325(3) 0.4703(3) 0.4368(3) 0.0621(12) Uani 1 1 d . . .
H60A H 0.2148 0.5219 0.4498 0.093 Uiso 1 1 calc R . .
H60B H 0.2882 0.4562 0.4693 0.093 Uiso 1 1 calc R . .
H60C H 0.1852 0.4342 0.4445 0.093 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'
Zn Zn 0.2839 1.4301 '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
N2 Zn N5 131.63(12) . . ?
N2 Zn N1 94.63(11) . . ?
N5 Zn N1 86.10(11) . . ?
N2 Zn N3 93.98(11) . . ?
N5 Zn N3 84.80(11) . . ?
N1 Zn N3 170.26(10) . . ?
N2 Zn O2 111.30(12) . . ?
N5 Zn O2 116.83(11) . . ?
N1 Zn O2 94.76(11) . . ?
N3 Zn O2 86.31(11) . . ?
C52 O2 Zn 133.5(3) . . ?
C5 N1 C2 107.0(3) . . ?
C5 N1 Zn 121.0(2) . . ?
C2 N1 Zn 129.3(2) . . ?
C10 N2 C7 107.9(3) . . ?
C10 N2 Zn 125.8(2) . . ?
C7 N2 Zn 125.4(2) . . ?
C12 N3 C15 107.1(3) . . ?
C12 N3 Zn 121.7(2) . . ?
C15 N3 Zn 129.5(2) . . ?
C20 N4 C17 111.0(3) . . ?
C20 N4 N5 125.0(3) . . ?
C17 N4 N5 123.9(3) . . ?
C45 N5 N4 115.4(3) . . ?
C45 N5 Zn 149.7(3) . . ?
N4 N5 Zn 94.82(19) . . ?
C2 C1 C20 126.3(3) . . ?
C2 C1 C21 118.6(3) . . ?
C20 C1 C21 115.0(3) . . ?
N1 C2 C1 126.8(3) . . ?
N1 C2 C3 108.7(3) . . ?
C1 C2 C3 124.4(3) . . ?
C4 C3 C2 107.4(3) . . ?
C3 C4 C5 107.5(3) . . ?
N1 C5 C6 125.9(3) . . ?
N1 C5 C4 109.3(3) . . ?
C6 C5 C4 124.6(3) . . ?
C7 C6 C5 126.8(3) . . ?
C7 C6 C27 116.2(3) . . ?
C5 C6 C27 117.0(3) . . ?
N2 C7 C6 124.3(3) . . ?
N2 C7 C8 108.0(3) . . ?
C6 C7 C8 127.7(3) . . ?
C9 C8 C7 107.7(3) . . ?
C8 C9 C10 107.6(3) . . ?
N2 C10 C11 124.4(3) . . ?
N2 C10 C9 108.8(3) . . ?
C11 C10 C9 126.8(3) . . ?
C12 C11 C10 126.3(3) . . ?
C12 C11 C33 116.8(3) . . ?
C10 C11 C33 116.9(3) . . ?
N3 C12 C11 125.6(3) . . ?
N3 C12 C13 109.2(3) . . ?
C11 C12 C13 125.2(3) . . ?
C14 C13 C12 106.9(3) . . ?
C13 C14 C15 108.4(3) . . ?
N3 C15 C16 126.2(3) . . ?
N3 C15 C14 108.4(3) . . ?
C16 C15 C14 125.3(3) . . ?
C15 C16 C17 127.4(3) . . ?
C15 C16 C39 117.6(3) . . ?
C17 C16 C39 114.8(3) . . ?
N4 C17 C16 126.0(3) . . ?
N4 C17 C18 105.6(3) . . ?
C16 C17 C18 128.1(3) . . ?
C19 C18 C17 108.4(3) . . ?
C18 C19 C20 109.0(3) . . ?
N4 C20 C19 105.7(3) . . ?
N4 C20 C1 125.9(3) . . ?
C19 C20 C1 128.0(3) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C1 120.4(4) . . ?
C26 C21 C1 121.5(3) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 119.9(4) . . ?
C25 C24 C23 119.8(4) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 C21 121.3(4) . . ?
C28 C27 C32 118.9(4) . . ?
C28 C27 C6 121.8(3) . . ?
C32 C27 C6 119.3(4) . . ?
C27 C28 C29 120.7(4) . . ?
C30 C29 C28 119.7(5) . . ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 120.8(4) . . ?
C27 C32 C31 119.7(4) . . ?
C38 C33 C34 118.7(3) . . ?
C38 C33 C11 121.8(3) . . ?
C34 C33 C11 119.5(3) . . ?
C33 C34 C35 120.1(4) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 C37 120.9(4) . . ?
C36 C37 C38 119.3(4) . . ?
C33 C38 C37 121.1(4) . . ?
C40 C39 C44 118.7(3) . . ?
C40 C39 C16 121.5(3) . . ?
C44 C39 C16 119.8(3) . . ?
C39 C40 C41 120.6(4) . . ?
C42 C41 C40 119.5(5) . . ?
C43 C42 C41 120.5(4) . . ?
C42 C43 C44 119.9(4) . . ?
C39 C44 C43 120.7(4) . . ?
O1 C45 N5 125.1(4) . . ?
O1 C45 C46 120.7(4) . . ?
N5 C45 C46 114.2(3) . . ?
C47 C46 C51 115.1(6) . . ?
C47 C46 C45 122.4(5) . . ?
C51 C46 C45 121.6(5) . . ?
C46 C47 C48 121.8(7) . . ?
C49 C48 C47 120.2(8) . . ?
C48 C49 C50 120.2(8) . . ?
C49 C50 C51 119.9(8) . . ?
C46 C51 C50 122.0(7) . . ?
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
Zn N2 1.945(3) . ?
Zn N5 2.036(3) . ?
Zn N1 2.057(3) . ?
Zn N3 2.067(3) . ?
Zn O2 2.142(3) . ?
O1 C45 1.228(5) . ?
O2 C52 1.414(5) . ?
N1 C5 1.374(4) . ?
N1 C2 1.384(4) . ?
N2 C10 1.369(4) . ?
N2 C7 1.374(4) . ?
N3 C12 1.370(4) . ?
N3 C15 1.385(4) . ?
N4 C20 1.370(4) . ?
N4 C17 1.381(4) . ?
N4 N5 1.405(4) . ?
N5 C45 1.301(5) . ?
C1 C2 1.415(5) . ?
C1 C20 1.418(5) . ?
C1 C21 1.491(5) . ?
C2 C3 1.440(5) . ?
C3 C4 1.354(5) . ?
C4 C5 1.433(5) . ?
C5 C6 1.411(5) . ?
C6 C7 1.400(5) . ?
C6 C27 1.505(5) . ?
C7 C8 1.440(5) . ?
C8 C9 1.349(5) . ?
C9 C10 1.428(5) . ?
C10 C11 1.414(5) . ?
C11 C12 1.410(5) . ?
C11 C33 1.492(5) . ?
C12 C13 1.442(5) . ?
C13 C14 1.345(5) . ?
C14 C15 1.429(5) . ?
C15 C16 1.407(5) . ?
C16 C17 1.412(5) . ?
C16 C39 1.498(5) . ?
C17 C18 1.419(5) . ?
C18 C19 1.361(5) . ?
C19 C20 1.416(5) . ?
C21 C22 1.380(5) . ?
C21 C26 1.390(5) . ?
C22 C23 1.388(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.372(7) . ?
C25 C26 1.371(5) . ?
C27 C28 1.384(6) . ?
C27 C32 1.390(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.371(7) . ?
C30 C31 1.361(7) . ?
C31 C32 1.398(6) . ?
C33 C38 1.377(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.364(6) . ?
C36 C37 1.368(6) . ?
C37 C38 1.385(5) . ?
C39 C40 1.379(5) . ?
C39 C44 1.384(5) . ?
C40 C41 1.395(6) . ?
C41 C42 1.381(7) . ?
C42 C43 1.360(7) . ?
C43 C44 1.391(5) . ?
C45 C46 1.493(6) . ?
C46 C47 1.338(8) . ?
C46 C51 1.346(7) . ?
C47 C48 1.423(9) . ?
C48 C49 1.283(9) . ?
C49 C50 1.321(11) . ?
C50 C51 1.404(9) . ?
O3 C60 1.409(5) . ?
