#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004017
loop_
_publ_author_name
'Janczak, J.'
'Kubiak, R.'
_publ_section_title
;
 Gadolinium(III) Bicyclic Phthalocyanine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2039
_journal_page_last               2042
_journal_paper_doi               10.1107/S0108270195005300
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C48 H24 Gd N13'
_chemical_formula_weight         940.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL93 (Sheldrick, 1993)'
_cell_angle_alpha                75.62(3)
_cell_angle_beta                 86.00(3)
_cell_angle_gamma                65.12(3)
_cell_formula_units_Z            2
_cell_length_a                   11.683(2)
_cell_length_b                   12.388(3)
_cell_length_c                   15.978(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2030.5(9)
_diffrn_measurement_device       'KUMA KM-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10989
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method    'flotation in?'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.51
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       \c=0.0002(1)
_refine_ls_extinction_method     Fc=F(1+0.002\cF²/sin2θ)^-1/4^
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     656
_refine_ls_number_reflns         4736
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          4736
_reflns_number_total             6410
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1117.cif
_cod_data_source_block           ka1117a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2030.5(6)
_cod_database_code               2004017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Gd(1) .08149(4) .45457(4) .26255(3) .0267(2)
N(1) .2678(6) .4675(6) .2470(4) .031(3)
N(2) .4147(6) .2596(6) .2417(4) .033(3)
N(3) .1943(6) .2909(6) .2100(4) .031(3)
N(4) .0524(6) .2963(6) .1059(4) .032(3)
N(5) -.0358(6) .4921(6) .1432(4) .033(3)
N(6) -.1753(6) .7100(6) .1235(4) .032(3)
N(7) .0156(6) .6572(6) .2150(4) .030(3)
N(8) .2058(7) .6862(6) .2257(5) .039(3)
N(9) .3285(6) .1439(6) .3372(4) .032(3)
N(10) .1390(7) .2972(6) .3830(4) .036(3)
N(11) -.0316(7) .3691(6) .4803(5) .040(3)
N(12) -.0803(6) .5333(6) .3495(4) .032(3)
N(13) -.2048(6) .7403(6) .2600(4) .034(3)
C(1) .2861(8) .5699(8) .2396(5) .037(4)
C(2) .4214(8) .5416(8) .2399(6) .038(4)
C(3) .4890(8) .6107(5) .2387(6) .049(5)
C(4) .6205(9) .5525(9) .2370(7) .055(5)
C(5) .6816(4) .4297(10) .2387(7) .057(5)
C(6) .6135(7) .3570(5) .2395(6) .047(4)
C(7) .4839(7) .4157(8) .2425(5) .036(3)
C(8) .3854(8) .3710(8) .2451(5) .034(3)
C(9) .3238(7) .2057(7) .2473(5) .031(3)
C(10) .3653(8) .1100(7) .1957(6) .037(3)
C(11) .4779(6) .0088(8) .1983(5) .038(4)
C(12) .4868(6) -.0688(6) .1439(6) .045(4)
C(13) .3878(8) -.0410(7) .0884(5) .046(4)
C(14) .2749(6) .0631(7) .0845(5) .037(4)
C(15) .2666(7) .1356(7) .1398(5) .034(3)
C(16) .1622(7) .2498(7) .1519(5) .029(3)
C(17) -.0357(7) .4085(6) .1040(5) .028(3)
C(18) -.1502(8) .4605(7) .0483(5) .031(3)
C(19) -.1993(7) .4044(5) .0021(6) .040(4)
C(20) -.3203(9) .4767(9) -.0359(6) .049(5)
C(21) -.3879(5) .5998(8) -.0315(6) .046(2)
C(22) -.3338(8) .6541(4) .0121(6) .039(4)
C(23) -.2158(7) .5784(7) .0509(5) .031(3)
C(24) -.1422(7) .6056(7) .1104(5) .031(3)
C(25) -.1184(8) .7367(7) .1888(5) .034(3)
C(26) -.1183(8) .8631(7) .1575(5) .035(4)
C(27) -.2157(5) .9770(8) .1216(6) .041(4)
C(28) -.1856(7) 1.0785(6) .1011(6) .050(4)
C(29) -.0672(11) 1.0686(7) .1212(8) .065(5)
C(30) .0330(6) .9515(8) .1556(7) .052(4)
C(31) .0016(8) .8520(7) .1724(6) .038(4)
C(32) .0801(8) .7222(7) .2067(5) .036(3)
C(33) .2491(8) .1855(7) .3921(5) .034(3)
C(34) .2597(8) .1151(7) .4819(5) .033(3)
C(35) .3509(6) .0004(8) .5251(5) .046(4)
C(36) .3311(8) -.0437(6) .6103(6) .051(4)
C(37) .2228(10) .0204(9) .6516(3) .052(5)
C(38) .1281(6) .1352(8) .6073(5) .044(4)
C(39) .1530(8) .1791(8) .5223(5) .035(4)
C(40) .0811(8) .2932(7) .4587(6) .037(4)
C(41) -.1024(8) .4740(8) .4273(5) .035(3)
C(42) -.2295(8) .5470(8) .4548(6) .043(4)
C(43) -.2952(9) .5150(7) .5264(5) .056(5)
C(44) -.4191(10) .6022(10) .5309(6) .063(5)
C(45) -.4716(6) .7099(9) .4675(8) .064(5)
C(46) -.4020(9) .7424(6) .3972(5) .049(4)
C(47) -.2792(8) .6535(7) .3928(6) .037(4)
C(48) -.1862(7) .6501(7) .3257(5) .031(3)
H(3) .4480(14) .6994(6) .2397(13) .070(3)
H(4) .6715(10) .6012(10) .2333(14) .070(4)
H(5) .7763(5) .3918(14) .2372(14) .070(2)
H(6) .6543(14) .2689(6) .2369(13) .070(3)
H(11) .5494(11) -.0088(14) .2380(10) .070(4)
H(12) .5667(11) -.1443(10) .1451(13) .069(3)
H(13) .3960(14) -.0966(11) .0501(9) .070(3)
H(14) .2035(11) .0811(14) .0441(10) .070(4)
H(19) -.1527(14) .3189(7) -.0052(12) .070(5)
H(20) -.3608(12) .4392(11) -.0660(11) .070(3)
H(21) -.4755(8) .6478(14) -.0576(12) .070(3)
H(22) -.3749(14) .7419(6) .0151(13) .070(4)
H(27) -.3015(7) .9841(13) .1086(13) .070(4)
H(28) -.2534(12) 1.1600(10) .0732(13) .070(4)
H(29) -.0465(12) 1.1415(8) .1064(14) .070(3)
H(30) .1202(7) .9426(13) .1663(13) .070(5)
H(35) .4266(11) -.0426(13) .4933(10) .070(2)
H(36) .3969(12) -.1218(11) .6448(11) .070(4)
H(37) .2102(14) -.0157(14) .7130(5) .070(4)
H(38) .0496(11) .1806(13) .6358(10) .070(4)
H(43) -.2598(14) .4376(11) .5729(10) .071(3)
H(44) -.4704(12) .5835(14) .5804(9) .070(5)
H(45) -.5626(7) .7666(13) .4690(14) .070(4)
H(46) -.4390(14) .8204(11) .3512(10) .070(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Gd(1) N(3) 79.3(3) yes
N(3) Gd(1) N(5) 78.0(2) yes
N(3) Gd(1) N(7) 135.9(2) yes
N(1) Gd(1) N(10) 96.7(3) yes
N(5) Gd(1) N(10) 130.9(3) yes
N(1) Gd(1) N(12) 130.2(3) yes
N(5) Gd(1) N(12) 98.0(2) yes
N(10) Gd(1) N(12) 79.7(2) yes
N(1) Gd(1) N(5) 119.2(2) yes
N(1) Gd(1) N(7) 79.9(2) yes
N(5) Gd(1) N(7) 78.9(3) yes
N(3) Gd(1) N(10) 77.0(2) yes
N(7) Gd(1) N(10) 144.0(3) yes
N(3) Gd(1) N(12) 144.4(3) yes
N(7) Gd(1) N(12) 75.9(2) yes
Gd(1) N(1) C(8) 126.3(7) no
C(8) N(2) C(9) 124.2(6) no
Gd(1) N(3) C(16) 129.7(5) no
C(16) N(4) C(17) 121.7(8) no
Gd(1) N(5) C(24) 123.6(5) no
C(24) N(6) C(25) 124.7(4) no
Gd(1) N(7) C(32) 128.8(4) no
C(1) N(8) C(32) 120.9(8) no
Gd(1) N(10) C(33) 124.7(4) no
C(33) N(10) C(40) 107.6(4) no
Gd(1) N(12) C(41) 126.6(3) no
C(41) N(12) C(48) 107.4(4) no
N(1) C(1) N(8) 131.3(9) no
N(8) C(1) C(2) 117.6(10) no
C(1) C(2) C(7) 105.6(9) no
C(2) C(3) C(4) 117.9(7) no
C(4) C(3) H(3) 119.1(10) no
C(3) C(4) H(4) 119.6(9) no
C(4) C(5) C(6) 121.6(6) no
C(6) C(5) H(5) 119.8(10) no
C(5) C(6) H(6) 123.8(8) no
C(2) C(7) C(6) 122.1(9) no
C(6) C(7) C(8) 131.3(8) no
N(1) C(8) C(7) 109.0(8) no
N(2) C(9) N(3) 116.0(6) no
N(3) C(9) N(9) 114.7(6) no
N(3) C(9) C(10) 102.8(7) no
C(9) C(10) C(11) 130.6(9) no
C(11) C(10) C(15) 120.5(9) no
C(10) C(11) H(11) 120.4(9) no
C(11) C(12) C(13) 120.9(6) no
C(13) C(12) H(12) 119.4(9) no
C(12) C(13) H(13) 119.8(7) no
C(13) C(14) C(15) 116.8(7) no
C(15) C(14) H(14) 123.0(6) no
C(10) C(15) C(16) 106.9(8) no
N(3) C(16) N(4) 129.3(7) no
N(4) C(16) C(15) 120.0(8) no
N(4) C(17) C(18) 120.6(8) no
C(1) N(1) C(8) 107.9(7) no
Gd(1) N(3) C(9) 119.5(6) no
C(9) N(3) C(16) 110.6(6) no
Gd(1) N(5) C(17) 126.2(4) no
C(17) N(5) C(24) 108.8(6) no
Gd(1) N(7) C(25) 120.7(5) no
C(25) N(7) C(32) 110.5(4) no
C(9) N(9) C(33) 125.2(5) no
Gd(1) N(10) C(40) 127.6(4) no
C(40) N(11) C(41) 122.3(5) no
Gd(1) N(12) C(48) 125.5(4) no
C(25) N(13) C(48) 123.8(4) no
N(1) C(1) C(2) 110.8(7) no
C(1) C(2) C(3) 133.7(8) no
C(3) C(2) C(7) 120.8(8) no
C(2) C(3) H(3) 123.0(8) no
C(3) C(4) C(5) 121.3(10) no
C(5) C(4) H(4) 119.1(8) no
C(4) C(5) H(5) 118.5(11) no
C(5) C(6) C(7) 116.1(7) no
C(7) C(6) H(6) 120.0(9) no
C(2) C(7) C(8) 106.6(7) no
N(1) C(8) N(2) 130.6(9) no
N(2) C(8) C(7) 120.4(7) no
N(2) C(9) N(9) 105.0(7) no
N(2) C(9) C(10) 110.5(7) no
N(9) C(9) C(10) 107.6(7) no
C(9) C(10) C(15) 108.9(6) no
C(10) C(11) C(12) 117.5(7) no
C(12) C(11) H(11) 122.0(6) no
C(11) C(12) H(12) 119.7(8) no
C(12) C(13) C(14) 121.5(9) no
C(14) C(13) H(13) 118.7(9) no
C(13) C(14) H(14) 120.2(9) no
C(10) C(15) C(14) 122.8(6) no
C(14) C(15) C(16) 130.3(7) no
N(3) C(16) C(15) 110.7(7) no
N(4) C(17) N(5) 129.7(8) no
N(5) C(17) C(18) 109.7(5) no
C(17) C(18) C(19) 130.6(3) no
C(19) C(18) C(23) 120.7(4) no
C(18) C(19) H(19) 124.3(9) no
C(19) C(20) C(21) 122.1(5) no
C(21) C(20) H(20) 119.0(11) no
C(20) C(21) H(21) 119.8(8) no
C(21) C(22) C(23) 115.8(5) no
C(23) C(22) H(22) 120.1(9) no
C(18) C(23) C(24) 107.0(6) no
N(5) C(24) N(6) 131.4(5) no
N(6) C(24) C(23) 122.9(3) no
N(6) C(25) N(13) 103.3(4) no
N(6) C(25) C(26) 110.7(2) no
N(13) C(25) C(26) 108.2(3) no
C(25) C(26) C(31) 108.0(4) no
C(26) C(27) C(28) 116.9(5) no
C(28) C(27) H(27) 122.1(11) no
C(27) C(28) H(28) 117.8(9) no
C(28) C(29) C(30) 120.8(4) no
C(30) C(29) H(29) 117.5(9) no
C(29) C(30) H(30) 121.6(8) no
C(26) C(31) C(30) 123.1(3) no
C(30) C(31) C(32) 129.8(4) no
N(7) C(32) C(31) 111.6(2) no
N(9) C(33) N(10) 130.7(4) no
N(10) C(33) C(34) 107.7(3) no
C(33) C(34) C(39) 107.3(4) no
C(34) C(35) C(36) 117.1(3) no
C(36) C(35) H(35) 124.3(8) no
C(35) C(36) H(36) 119.7(8) no
C(36) C(37) C(38) 121.3(6) no
C(38) C(37) H(37) 118.9(8) no
C(37) C(38) H(38) 121.9(8) no
C(34) C(39) C(38) 122.9(4) no
C(38) C(39) C(40) 130.8(6) no
N(10) C(40) C(39) 110.9(2) no
N(11) C(41) N(12) 131.7(4) no
N(12) C(41) C(42) 110.2(2) no
C(41) C(42) C(47) 106.8(4) no
C(42) C(43) C(44) 115.2(6) no
C(44) C(43) H(43) 119.80(10) no
C(43) C(44) H(44) 118.4(10) no
C(44) C(45) C(46) 122.3(4) no
C(46) C(45) H(45) 117.6(8) no
C(45) C(46) H(46) 122.8(9) no
C(42) C(47) C(46) 121.6(4) no
C(46) C(47) C(48) 130.3(4) no
N(12) C(48) C(47) 107.5(3) no
C(17) C(18) C(23) 108.5(3) no
C(18) C(19) C(20) 116.1(5) no
C(20) C(19) H(19) 119.6(10) no
C(19) C(20) H(20) 118.9(9) no
C(20) C(21) C(22) 120.2(4) no
C(22) C(21) H(21) 120.0(9) no
C(21) C(22) H(22) 124.1(11) no
C(18) C(23) C(22) 125.0(5) no
C(22) C(23) C(24) 127.7(5) no
N(5) C(24) C(23) 105.8(3) no
N(6) C(25) N(7) 118.0(4) no
N(7) C(25) N(13) 114.0(3) no
N(7) C(25) C(26) 102.6(3) no
C(25) C(26) C(27) 130.7(3) no
C(27) C(26) C(31) 121.2(4) no
C(26) C(27) H(27) 121.0(9) no
C(27) C(28) C(29) 121.8(5) no
C(29) C(28) H(28) 120.3(9) no
C(28) C(29) H(29) 121.3(8) no
C(29) C(30) C(31) 115.8(5) no
C(31) C(30) H(30) 122.6(9) no
C(26) C(31) C(32) 107.1(3) no
N(7) C(32) N(8) 129.8(4) no
N(8) C(32) C(31) 118.6(3) no
N(9) C(33) C(34) 121.5(2) no
C(33) C(34) C(35) 131.1(5) no
C(35) C(34) C(39) 121.4(4) no
C(34) C(35) H(35) 118.7(9) no
C(35) C(36) C(37) 121.9(5) no
C(37) C(36) H(36) 118.4(8) no
C(36) C(37) H(37) 119.7(9) no
C(37) C(38) C(39) 115.3(5) no
C(39) C(38) H(38) 122.7(9) no
C(34) C(39) C(40) 106.3(4) no
N(10) C(40) N(11) 130.7(4) no
N(11) C(40) C(39) 118.1(3) no
N(11) C(41) C(42) 118.1(3) no
C(41) C(42) C(43) 129.2(3) no
C(43) C(42) C(47) 123.9(4) no
C(42) C(43) H(43) 124.9(9) no
C(43) C(44) C(45) 121.5(5) no
C(45) C(44) H(44) 120.0(9) no
C(44) C(45) H(45) 120.1(9) no
C(45) C(46) C(47) 115.4(3) no
C(47) C(46) H(46) 121.7(7) no
C(42) C(47) C(48) 108.0(5) no
N(12) C(48) N(13) 130.2(4) no
N(13) C(48) C(47) 122.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Gd(1) N(1) 2.241(7) yes
Gd(1) N(5) 2.263(7) yes
Gd(1) N(10) 2.274(6) yes
Gd(1) N(3) 2.235(7) yes
Gd(1) N(7) 2.231(6) yes
Gd(1) N(12) 2.282(6) yes
N(2) C(8) 1.289(12) yes
N(7) C(32) 1.296(11) yes
N(13) C(48) 1.281(12) yes
N(6) C(24) 1.252(11) yes
N(9) C(33) 1.266(12) yes
N(2) C(9) 1.461(13) yes
N(6) C(25) 1.447(12) yes
N(9) C(9) 1.442(10) yes
N(3) C(9) 1.493(9) yes
N(7) C(25) 1.478(9) yes
N(13) C(25) 1.464(10) yes
C(9) C(10) 1.505(13) yes
C(25) C(26) 1.521(13) yes
N(1) C(1) 1.350(14) no
N(4) C(16) 1.347(10) no
N(5) C(17) 1.337(12) no
N(8) C(1) 1.319(10) no
N(10) C(33) 1.421(9) no
N(11) C(40) 1.340(8) no
N(12) C(41) 1.347(9) no
C(1) C(2) 1.468(13) no
C(2) C(7) 1.408(13) no
C(3) H(3) 1.001(12) no
C(4) H(4) 1.002(11) no
C(5) H(5) 1.005(12) no
C(6) H(6) 1.001(12) no
C(10) C(15) 1.387(13) no
C(11) H(11) 1.000(12) no
C(12) H(12) 1.003(11) no
C(13) H(13) 1.003(12) no
C(14) H(14) 1.006(10) no
C(17) C(18) 1.467(8) no
C(18) C(23) 1.344(9) no
C(19) H(19) 1.000(13) no
C(20) H(20) 0.999(10) no
C(21) H(21) 1.000(11) no
C(22) H(22) 1.000(9) no
C(26) C(31) 1.380(11) no
C(27) H(27) 1.000(9) no
C(28) H(28) 0.999(9) no
C(29) H(29) 1.000(12) no
C(30) H(30) 1.000(11) no
C(33) C(34) 1.466(10) no
C(34) C(39) 1.382(8) no
C(35) H(35) 1.001(13) no
C(36) H(36) 1.000(12) no
C(37) H(37) 1.000(13) no
C(38) H(38) 1.000(12) no
C(41) C(42) 1.481(10) no
N(1) C(8) 1.396(9) no
N(3) C(16) 1.307(13) no
N(4) C(17) 1.331(9) no
N(5) C(24) 1.432(9) no
N(8) C(32) 1.375(10) no
N(10) C(40) 1.343(9) no
N(11) C(41) 1.318(10) no
N(12) C(48) 1.433(10) no
C(2) C(3) 1.383(15) no
C(3) C(4) 1.397(12) no
C(4) C(5) 1.376(15) no
C(5) C(6) 1.428(14) no
C(6) C(7) 1.381(11) no
C(7) C(8) 1.465(15) no
C(10) C(11) 1.378(9) no
C(11) C(12) 1.416(14) no
C(12) C(13) 1.379(13) no
C(13) C(14) 1.395(9) no
C(14) C(15) 1.380(14) no
C(15) C(16) 1.476(10) no
C(18) C(19) 1.415(9) no
C(19) C(20) 1.397(11) no
C(20) C(21) 1.410(13) no
C(21) C(22) 1.410(12) no
C(22) C(23) 1.381(11) no
C(23) C(24) 1.508(11) no
C(26) C(27) 1.397(13) no
C(27) C(28) 1.401(11) no
C(28) C(29) 1.390(11) no
C(29) C(30) 1.429(11) no
C(30) C(31) 1.390(11) no
C(31) C(32) 1.455(13) no
C(34) C(35) 1.404(9) no
C(35) C(36) 1.377(11) no
C(36) C(37) 1.402(9) no
C(37) C(38) 1.426(10) no
C(38) C(39) 1.392(10) no
C(39) C(40) 1.464(12) no
C(42) C(43) 1.400(10) no
C(42) C(47) 1.358(9) no
C(43) H(43) 0.999(13) no
C(44) H(44) 1.000(12) no
C(45) H(45) 1.000(13) no
C(46) H(46) 1.000(12) no
C(43) C(44) 1.406(9) no
C(44) C(45) 1.381(9) no
C(45) C(46) 1.418(10) no
C(46) C(47) 1.403(9) no
C(47) C(48) 1.468(9) no
