#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009254.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_7009254
loop_
_publ_author_name
'De-qiang Ma'
'Shiro Hikichi'
'Munetaka Akita'
'Yoshihiko Moro-oka'
_publ_section_title
;
 An entry to half-sandwich complexes of first row transition metals
 (Ni, Co, Mn) containing the Kläui tripodal ligand, LOMe: synthesis
 and crystal structures of oligomeric, [LOMeM(μ-X)(L)]n
 (n = 2, 4), and monomeric complexes, LOMeM(L2)(X)
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1123
_journal_page_last               1134
_journal_paper_doi               10.1039/a909580b
_journal_year                    2000
_chemical_formula_sum            'C17 H39 Co N3 Ni O12 P3'
_chemical_formula_weight         688.06
_chemical_name_common            ' compound 9(Ni)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.982(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0941(13)
_cell_length_b                   17.068(3)
_cell_length_c                   17.876(8)
_cell_measurement_temperature    213(2)
_cell_volume                     2764.2(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5565
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.516
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1432
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.583
_refine_ls_goodness_of_fit_obs   1.598
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.583
_refine_ls_restrained_S_obs      1.598
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.170
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1776
_reflns_number_observed          5395
_reflns_number_total             5565
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909580b.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_database_code               7009254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.66665(4) 0.80240(2) 0.09358(2) 0.0249(2) Uani 1 d . .
Co1 Co 0.83440(4) 0.59985(2) 0.15188(2) 0.0243(2) Uani 1 d . .
P1 P 0.87682(8) 0.70629(5) 0.21613(4) 0.0250(2) Uani 1 d . .
P2 P 0.86896(10) 0.66007(5) 0.04874(5) 0.0325(2) Uani 1 d . .
P3 P 0.60107(9) 0.62625(5) 0.13720(5) 0.0275(2) Uani 1 d . .
O1 O 0.5390(4) 0.8388(3) -0.0096(2) 0.0336(8) Uani 0.68 d P .
O1A O 0.5376(9) 0.7864(6) -0.0087(4) 0.040(2) Uani 0.32 d P .
O2 O 0.4585(6) 0.7390(3) -0.0759(3) 0.0515(11) Uani 0.68 d P .
O2A O 0.3981(13) 0.7694(8) -0.1100(5) 0.063(3) Uani 0.32 d P .
O3 O 0.3341(6) 0.8463(3) -0.0782(3) 0.0574(13) Uani 0.68 d P .
O3A O 0.4137(13) 0.8839(6) -0.0570(7) 0.062(3) Uani 0.32 d P .
O11 O 0.7941(3) 0.77898(14) 0.19358(14) 0.0339(5) Uani 1 d . .
O12 O 0.8691(3) 0.6900(2) 0.3039(2) 0.0446(7) Uani 1 d . .
O13 O 1.0500(3) 0.7215(2) 0.2203(2) 0.0409(6) Uani 1 d . .
O21 O 0.8061(2) 0.74043(13) 0.03381(13) 0.0284(5) Uani 1 d . .
O22 O 1.0411(4) 0.6642(3) 0.0399(3) 0.090(2) Uani 1 d . .
O23 O 0.8203(8) 0.6037(2) -0.0188(2) 0.119(2) Uani 1 d . .
O31 O 0.5461(2) 0.70630(13) 0.1147(2) 0.0342(5) Uani 1 d . .
O32 O 0.5223(4) 0.5647(2) 0.0806(2) 0.0669(11) Uani 1 d . .
O33 O 0.5349(3) 0.6027(2) 0.2141(2) 0.0518(8) Uani 1 d . .
N1 N 0.4441(3) 0.8092(2) -0.0565(2) 0.0331(6) Uani 1 d . .
N2 N 0.5154(3) 0.8756(2) 0.1475(2) 0.0330(6) Uani 1 d . .
N3 N 0.7890(3) 0.9093(2) 0.0820(2) 0.0346(6) Uani 1 d . .
C12 C 0.7356(6) 0.6933(3) 0.3393(3) 0.0560(11) Uani 1 d . .
H12A H 0.6713(15) 0.7318(13) 0.3148(11) 0.056 Uiso 1 calc R .
H12B H 0.7567(7) 0.7073(18) 0.3912(5) 0.056 Uiso 1 calc R .
H12C H 0.6883(18) 0.6429(6) 0.3360(15) 0.056 Uiso 1 calc R .
C13 C 1.1169(4) 0.7783(3) 0.2735(2) 0.0469(9) Uani 1 d . .
H13A H 1.0430(7) 0.8144(10) 0.2873(12) 0.047 Uiso 1 calc R .
H13B H 1.1929(21) 0.8064(11) 0.2508(6) 0.047 Uiso 1 calc R .
H13C H 1.1590(26) 0.7515(3) 0.3175(7) 0.047 Uiso 1 calc R .
C22 C 1.1041(5) 0.7145(3) -0.0082(3) 0.0575(12) Uani 1 d . .
H22A H 1.0464(20) 0.7616(8) -0.0138(14) 0.057 Uiso 1 calc R .
H22B H 1.1072(32) 0.6898(8) -0.0563(6) 0.057 Uiso 1 calc R .
H22C H 1.2026(14) 0.7272(15) 0.0118(9) 0.057 Uiso 1 calc R .
C23 C 0.7339(6) 0.6191(3) -0.0828(3) 0.0580(12) Uani 1 d . .
H23A H 0.6827(27) 0.5723(5) -0.0997(10) 0.058 Uiso 1 calc R .
H23B H 0.7944(7) 0.6370(18) -0.1208(6) 0.058 Uiso 1 calc R .
H23C H 0.6635(24) 0.6590(14) -0.0732(5) 0.058 Uiso 1 calc R .
C32 C 0.4000(4) 0.5841(3) 0.0295(2) 0.0461(9) Uani 1 d . .
H32A H 0.4279(10) 0.6243(12) -0.0041(10) 0.046 Uiso 1 calc R .
H32B H 0.3205(12) 0.6026(16) 0.0567(3) 0.046 Uiso 1 calc R .
H32C H 0.3685(20) 0.5384(5) 0.0011(11) 0.046 Uiso 1 calc R .
C33 C 0.3878(5) 0.6213(4) 0.2281(3) 0.0592(13) Uani 1 d . .
H33A H 0.3261(8) 0.5762(7) 0.2181(18) 0.059 Uiso 1 calc R .
H33B H 0.3527(13) 0.6637(13) 0.1960(13) 0.059 Uiso 1 calc R .
H33C H 0.3851(7) 0.6366(19) 0.2796(6) 0.059 Uiso 1 calc R .
C41 C 1.0203(4) 0.5290(2) 0.1518(3) 0.0428(9) Uani 1 d . .
C42 C 0.8993(4) 0.4908(2) 0.1123(2) 0.0404(8) Uani 1 d . .
C43 C 0.7896(4) 0.4802(2) 0.1610(2) 0.0397(8) Uani 1 d . .
C44 C 0.8402(4) 0.5112(2) 0.2318(2) 0.0401(8) Uani 1 d . .
C45 C 0.9841(4) 0.5415(2) 0.2265(2) 0.0426(9) Uani 1 d . .
C51 C 0.5582(4) 0.9563(2) 0.1279(3) 0.0453(9) Uani 1 d . .
C52 C 0.7229(5) 0.9643(2) 0.1336(3) 0.0455(9) Uani 1 d . .
C53 C 0.5289(5) 0.8644(3) 0.2289(2) 0.0542(12) Uani 1 d . .
H53A H 0.6292(9) 0.8734(17) 0.2483(3) 0.054 Uiso 1 calc R .
H53B H 0.5010(32) 0.8118(6) 0.2403(2) 0.054 Uiso 1 calc R .
H53C H 0.4653(25) 0.9007(12) 0.2516(3) 0.054 Uiso 1 calc R .
C54 C 0.3612(4) 0.8621(2) 0.1202(2) 0.0415(8) Uani 1 d . .
H54A H 0.2984(4) 0.8938(12) 0.1483(11) 0.042 Uiso 1 calc R .
H54B H 0.3374(9) 0.8078(4) 0.1263(15) 0.042 Uiso 1 calc R .
H54C H 0.3466(8) 0.8759(15) 0.0680(5) 0.042 Uiso 1 calc R .
C55 C 0.9457(4) 0.9006(2) 0.1058(3) 0.0466(10) Uani 1 d . .
H55A H 0.9572(4) 0.8800(16) 0.1559(7) 0.047 Uiso 1 calc R .
H55B H 0.9932(7) 0.9508(3) 0.1047(16) 0.047 Uiso 1 calc R .
H55C H 0.9899(8) 0.8654(13) 0.0724(10) 0.047 Uiso 1 calc R .
C56 C 0.7781(6) 0.9418(3) 0.0062(3) 0.0589(12) Uani 1 d . .
H56A H 0.8221(32) 0.9061(9) -0.0269(4) 0.059 Uiso 1 calc R .
H56B H 0.8289(31) 0.9911(9) 0.0065(4) 0.059 Uiso 1 calc R .
H56C H 0.6761(6) 0.9495(18) -0.0109(7) 0.059 Uiso 1 calc R .
H41 H 1.1107 0.5423 0.1323 0.051 Uiso 1 d . .
H42 H 0.8943 0.4751 0.0609 0.050 Uiso 1 d . .
H43 H 0.6959 0.4555 0.1489 0.047 Uiso 1 d . .
H44 H 0.7882 0.5116 0.2757 0.048 Uiso 1 d . .
H45 H 1.0454 0.5646 0.2660 0.052 Uiso 1 d . .
H51A H 0.5183 0.9671 0.0780 0.055 Uiso 1 d . .
H51B H 0.5163 0.9917 0.1615 0.055 Uiso 1 d . .
H52A H 0.7619 0.9538 0.1841 0.055 Uiso 1 d . .
H52B H 0.7484 1.0167 0.1213 0.055 Uiso 1 d . .
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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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
O21 Ni1 O31 92.81(9) . . ?
O21 Ni1 O11 91.46(10) . . ?
O31 Ni1 O11 87.38(11) . . ?
O21 Ni1 O1A 78.5(2) . . ?
O31 Ni1 O1A 77.7(3) . . ?
O11 Ni1 O1A 161.5(3) . . ?
O21 Ni1 N2 174.32(10) . . ?
O31 Ni1 N2 90.56(11) . . ?
O11 Ni1 N2 93.27(10) . . ?
O1A Ni1 N2 97.7(2) . . ?
O21 Ni1 N3 92.27(11) . . ?
O31 Ni1 N3 174.11(11) . . ?
O11 Ni1 N3 89.51(11) . . ?
O1A Ni1 N3 106.3(3) . . ?
N2 Ni1 N3 84.62(12) . . ?
O21 Ni1 O1 90.83(13) . . ?
O31 Ni1 O1 97.53(14) . . ?
O11 Ni1 O1 174.47(13) . . ?
O1A Ni1 O1 24.0(3) . . ?
N2 Ni1 O1 84.19(14) . . ?
N3 Ni1 O1 85.37(14) . . ?
C45 Co1 C41 39.9(2) . . ?
C45 Co1 C44 39.9(2) . . ?
C41 Co1 C44 66.72(15) . . ?
C45 Co1 C43 66.6(2) . . ?
C41 Co1 C43 66.17(15) . . ?
C44 Co1 C43 39.6(2) . . ?
C45 Co1 C42 66.6(2) . . ?
C41 Co1 C42 39.6(2) . . ?
C44 Co1 C42 66.0(2) . . ?
C43 Co1 C42 38.8(2) . . ?
C45 Co1 P2 129.94(13) . . ?
C41 Co1 P2 95.61(11) . . ?
C44 Co1 P2 159.59(11) . . ?
C43 Co1 P2 125.13(12) . . ?
C42 Co1 P2 93.92(11) . . ?
C45 Co1 P3 139.41(13) . . ?
C41 Co1 P3 155.60(13) . . ?
C44 Co1 P3 101.59(11) . . ?
C43 Co1 P3 90.99(11) . . ?
C42 Co1 P3 116.52(12) . . ?
P2 Co1 P3 90.65(4) . . ?
C45 Co1 P1 89.14(12) . . ?
C41 Co1 P1 112.36(13) . . ?
C44 Co1 P1 104.69(12) . . ?
C43 Co1 P1 143.57(12) . . ?
C42 Co1 P1 151.89(12) . . ?
P2 Co1 P1 91.22(4) . . ?
P3 Co1 P1 90.99(3) . . ?
O11 P1 O13 110.6(2) . . ?
O11 P1 O12 110.22(15) . . ?
O13 P1 O12 96.3(2) . . ?
O11 P1 Co1 119.53(10) . . ?
O13 P1 Co1 106.95(10) . . ?
O12 P1 Co1 110.70(12) . . ?
O21 P2 O23 110.1(2) . . ?
O21 P2 O22 107.8(2) . . ?
O23 P2 O22 99.5(4) . . ?
O21 P2 Co1 120.38(9) . . ?
O23 P2 Co1 108.1(2) . . ?
O22 P2 Co1 108.90(14) . . ?
O31 P3 O32 108.1(2) . . ?
O31 P3 O33 108.57(15) . . ?
O32 P3 O33 101.5(2) . . ?
O31 P3 Co1 121.56(10) . . ?
O32 P3 Co1 108.88(12) . . ?
O33 P3 Co1 106.36(12) . . ?
O1A O1 N1 66.4(5) . . ?
O1A O1 O3A 119.4(7) . . ?
N1 O1 O3A 53.8(5) . . ?
O1A O1 Ni1 73.0(5) . . ?
N1 O1 Ni1 137.2(3) . . ?
O3A O1 Ni1 155.2(5) . . ?
O1 O1A N1 71.2(6) . . ?
O1 O1A O2 120.5(7) . . ?
N1 O1A O2 51.8(4) . . ?
O1 O1A Ni1 83.0(6) . . ?
N1 O1A Ni1 150.8(7) . . ?
O2 O1A Ni1 156.4(6) . . ?
O2A O2 N1 65.5(8) . . ?
O2A O2 O1A 114.6(9) . . ?
N1 O2 O1A 49.5(4) . . ?
O2 O2A N1 70.0(7) . . ?
O2 O2A O3 116.3(9) . . ?
N1 O2A O3 50.1(5) . . ?
O3A O3 N1 70.8(6) . . ?
O3A O3 O2A 113.0(9) . . ?
N1 O3 O2A 50.1(5) . . ?
O3 O3A N1 61.9(7) . . ?
O3 O3A O1 110.7(8) . . ?
N1 O3A O1 51.0(4) . . ?
P1 O11 Ni1 128.53(14) . . ?
C12 O12 P1 122.9(3) . . ?
C13 O13 P1 119.7(3) . . ?
P2 O21 Ni1 129.02(13) . . ?
C22 O22 P2 123.9(3) . . ?
C23 O23 P2 129.1(3) . . ?
P3 O31 Ni1 127.97(14) . . ?
C32 O32 P3 122.9(3) . . ?
C33 O33 P3 121.8(3) . . ?
O1A N1 O3 153.5(6) . . ?
O1A N1 O2A 123.0(9) . . ?
O3 N1 O2A 79.9(7) . . ?
O1A N1 O1 42.4(4) . . ?
O3 N1 O1 120.1(4) . . ?
O2A N1 O1 156.7(7) . . ?
O1A N1 O2 78.8(5) . . ?
O3 N1 O2 120.6(4) . . ?
O2A N1 O2 44.6(6) . . ?
O1 N1 O2 119.0(4) . . ?
O1A N1 O3A 116.9(8) . . ?
O3 N1 O3A 47.4(5) . . ?
O2A N1 O3A 118.9(9) . . ?
O1 N1 O3A 75.2(6) . . ?
O2 N1 O3A 163.1(7) . . ?
C54 N2 C53 107.8(3) . . ?
C54 N2 C51 109.4(3) . . ?
C53 N2 C51 110.8(3) . . ?
C54 N2 Ni1 113.0(2) . . ?
C53 N2 Ni1 111.6(2) . . ?
C51 N2 Ni1 104.1(2) . . ?
C55 N3 C56 107.1(3) . . ?
C55 N3 C52 108.8(3) . . ?
C56 N3 C52 109.9(3) . . ?
C55 N3 Ni1 112.6(2) . . ?
C56 N3 Ni1 114.6(3) . . ?
C52 N3 Ni1 103.7(2) . . ?
C42 C41 C45 107.7(3) . . ?
C42 C41 Co1 70.8(2) . . ?
C45 C41 Co1 70.0(2) . . ?
C43 C42 C41 108.5(4) . . ?
C43 C42 Co1 70.5(2) . . ?
C41 C42 Co1 69.6(2) . . ?
C42 C43 C44 108.4(4) . . ?
C42 C43 Co1 70.6(2) . . ?
C44 C43 Co1 69.7(2) . . ?
C43 C44 C45 107.9(3) . . ?
C43 C44 Co1 70.7(2) . . ?
C45 C44 Co1 70.0(2) . . ?
C44 C45 C41 107.4(3) . . ?
C44 C45 Co1 70.1(2) . . ?
C41 C45 Co1 70.1(2) . . ?
N2 C51 C52 110.5(3) . . ?
N3 C52 C51 110.9(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
Ni1 O21 2.026(2) . ?
Ni1 O31 2.026(2) . ?
Ni1 O11 2.083(2) . ?
Ni1 O1A 2.103(7) . ?
Ni1 N2 2.147(3) . ?
Ni1 N3 2.157(3) . ?
Ni1 O1 2.182(4) . ?
Co1 C45 2.076(3) . ?
Co1 C41 2.078(3) . ?
Co1 C44 2.079(3) . ?
Co1 C43 2.092(3) . ?
Co1 C42 2.093(3) . ?
Co1 P2 2.1575(12) . ?
Co1 P3 2.1627(9) . ?
Co1 P1 2.1659(10) . ?
P1 O11 1.489(2) . ?
P1 O13 1.592(3) . ?
P1 O12 1.601(3) . ?
P2 O21 1.501(2) . ?
P2 O23 1.577(4) . ?
P2 O22 1.588(4) . ?
P3 O31 1.498(2) . ?
P3 O32 1.586(3) . ?
P3 O33 1.599(3) . ?
O1 O1A 0.895(9) . ?
O1 N1 1.256(5) . ?
O1 O3A 1.562(10) . ?
O1A N1 1.216(8) . ?
O1A O2 1.570(9) . ?
O2 O2A 0.939(12) . ?
O2 N1 1.257(5) . ?
O2A N1 1.217(11) . ?
O2A O3 1.563(15) . ?
O3 O3A 1.016(12) . ?
O3 N1 1.217(5) . ?
O3A N1 1.303(11) . ?
O12 C12 1.418(5) . ?
O13 C13 1.454(5) . ?
O22 C22 1.375(5) . ?
O23 C23 1.357(6) . ?
O32 C32 1.416(4) . ?
O33 C33 1.418(5) . ?
N2 C54 1.463(5) . ?
N2 C53 1.464(5) . ?
N2 C51 1.480(5) . ?
N3 C55 1.459(5) . ?
N3 C56 1.460(5) . ?
N3 C52 1.479(5) . ?
C41 C42 1.414(6) . ?
C41 C45 1.419(6) . ?
C42 C43 1.391(6) . ?
C43 C44 1.411(6) . ?
C44 C45 1.418(6) . ?
C51 C52 1.499(6) . ?
