#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/09/7010967.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_7010967
loop_
_publ_author_name
'Takashi Yagi'
'Hiroshi Hanai'
'Takashi Komorita'
'Takayoshi Suzuki'
'Sumio Kaizaki'
_publ_section_title
;
 Structural and spectroscopic comparisons of the square-planar
 four-coordinate [o-phenylenebis(biuretato)]cobaltate(III) complex and
 the five-coordinate mono- and six-coordinate dicyano adducts
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1126
_journal_page_last               1131
_journal_paper_doi               10.1039/b106001p
_journal_year                    2002
_chemical_compound_source
;
Prepared from PPh₄[Co(bbphen)], PPh₄Cl, and excess of KCN in 
refluxing chloroform, recrystallized from acetonitrile.
;
_chemical_formula_analytical     'C63 H56 Co N9 O5 P2 '
_chemical_formula_moiety
'2(C24 H20 P 1+) C11 H8 N7 O4 Co 2-,2(C2 H3 N),H2 O'
_chemical_formula_structural
'2(P(C6 H5)4),(Co (C10 H8 N6 O4)(C N)),2(C2 H3 N),(H2 O)'
_chemical_formula_sum            'C63 H56 Co N9 O5 P2'
_chemical_formula_weight         1140.07
_chemical_melting_point          485
_chemical_name_common            (PPh₄)₂[Co(bbphen)(CN)].2CH₃CN.H₂O
_chemical_name_systematic
;
Tetraphenylphosphonium Cyano(o-phenylenebis(biuretato))cobaltate(III) 
Diacetonitrile Unihydrate Solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Feb 20 14:20:32 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.82(3)
_cell_angle_beta                 101.26(2)
_cell_angle_gamma                101.25(2)
_cell_formula_units_Z            2
_cell_length_a                   13.579(3)
_cell_length_b                   16.696(5)
_cell_length_c                   13.047(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      11.0
_cell_volume                     2807.2(14)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP in teXsan'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.04280
_diffrn_orient_matrix_UB_12      -0.02581
_diffrn_orient_matrix_UB_13      -0.07206
_diffrn_orient_matrix_UB_21      0.04937
_diffrn_orient_matrix_UB_22      -0.03629
_diffrn_orient_matrix_UB_23      -0.00845
_diffrn_orient_matrix_UB_31      -0.04083
_diffrn_orient_matrix_UB_32      -0.04299
_diffrn_orient_matrix_UB_33      0.03179
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_av_sigmaI/netI    0.234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10812
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -1.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1188.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details centrosymmetric
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment
'noref except for Hatoms of solvated molecules which were not included'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2415
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²) + 0.00040(Fo²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4352
_reflns_number_total             10442
_reflns_threshold_expression     'F² 2 σ(F²)'
_cod_data_source_file            b106001p.txt
_cod_data_source_block           '[PPh4]2[Co(bbphen)(CN)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2807(1)
_cod_original_formula_sum        'C63 H56 Co N9 O5 P2 '
_cod_database_code               7010967
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.26266(6) 0.25913(5) 0.05275(7) 0.0287(2) Uani 1.00 d . . .
P(1) P 0.1221(1) 0.6826(1) 0.5647(1) 0.0410(6) Uani 1.00 d . . .
P(2) P 0.3233(1) 0.1989(1) 0.6348(1) 0.0434(6) Uani 1.00 d . . .
O(1) O 0.5119(3) 0.4010(2) -0.0154(3) 0.041(1) Uani 1.00 d . . .
O(2) O 0.2362(4) 0.4962(3) 0.0287(5) 0.070(2) Uani 1.00 d . . .
O(3) O -0.0140(3) 0.0964(2) -0.0063(4) 0.062(2) Uani 1.00 d . . .
O(4) O 0.2864(3) 0.0187(3) 0.0538(4) 0.057(2) Uani 1.00 d . . .
O(5) O 0.7986(4) 0.1191(3) 0.8646(4) 0.067(2) Uani 1.00 d . . .
N(1) N 0.3839(4) 0.3011(3) 0.0094(4) 0.036(2) Uani 1.00 d . . .
N(2) N 0.3675(4) 0.4371(3) 0.0135(4) 0.036(2) Uani 1.00 d . . .
N(3) N 0.2115(4) 0.3564(3) 0.0368(4) 0.031(2) Uani 1.00 d . . .
N(4) N 0.1246(3) 0.2082(3) 0.0495(4) 0.029(1) Uani 1.00 d . . .
N(5) N 0.1424(4) 0.0701(3) 0.0284(4) 0.037(2) Uani 1.00 d . . .
N(6) N 0.3025(4) 0.1577(3) 0.0495(4) 0.037(2) Uani 1.00 d . . .
N(7) N 0.3546(4) 0.3206(4) 0.2820(5) 0.052(2) Uani 1.00 d . . .
N(8) N 0.5855(6) 0.2038(5) 0.0880(6) 0.093(3) Uani 1.00 d . . .
N(9) N 0.5997(7) 0.1173(6) 0.4586(8) 0.120(4) Uani 1.00 d . . .
C(1) C 0.4244(5) 0.3784(4) 0.0024(5) 0.032(2) Uani 1.00 d . . .
C(2) C 0.2676(5) 0.4319(4) 0.0267(5) 0.041(2) Uani 1.00 d . . .
C(3) C 0.1096(4) 0.3471(3) 0.0480(5) 0.030(2) Uani 1.00 d . . .
C(4) C 0.0519(5) 0.4086(4) 0.0509(5) 0.039(2) Uani 1.00 d . . .
C(5) C -0.0470(5) 0.3895(4) 0.0665(5) 0.044(2) Uani 1.00 d . . .
C(6) C -0.0906(5) 0.3106(4) 0.0796(5) 0.041(2) Uani 1.00 d . . .
C(7) C -0.0371(5) 0.2494(4) 0.0742(5) 0.037(2) Uani 1.00 d . . .
C(8) C 0.0627(5) 0.2654(4) 0.0560(5) 0.030(2) Uani 1.00 d . . .
C(9) C 0.0811(5) 0.1261(4) 0.0229(5) 0.035(2) Uani 1.00 d . . .
C(10) C 0.2495(5) 0.0817(4) 0.0459(5) 0.035(2) Uani 1.00 d . . .
C(11) C 0.3180(5) 0.2944(4) 0.1935(6) 0.035(2) Uani 1.00 d . . .
C(12) C 0.2722(5) 0.1413(4) 0.5061(5) 0.047(2) Uani 1.00 d . . .
C(13) C 0.2807(6) 0.0602(4) 0.4801(6) 0.054(3) Uani 1.00 d . . .
C(14) C 0.2366(6) 0.0163(4) 0.3813(7) 0.065(3) Uani 1.00 d . . .
C(15) C 0.1832(7) 0.0518(5) 0.3037(6) 0.070(3) Uani 1.00 d . . .
C(16) C 0.1746(6) 0.1324(5) 0.3281(6) 0.068(3) Uani 1.00 d . . .
C(17) C 0.2158(6) 0.1761(4) 0.4273(6) 0.058(2) Uani 1.00 d . . .
C(18) C 0.4103(5) 0.2947(4) 0.6354(5) 0.046(2) Uani 1.00 d . . .
C(19) C 0.4289(5) 0.3216(4) 0.5416(5) 0.051(2) Uani 1.00 d . . .
C(20) C 0.5004(6) 0.3955(5) 0.5486(6) 0.061(3) Uani 1.00 d . . .
C(21) C 0.5510(6) 0.4402(5) 0.6456(7) 0.070(3) Uani 1.00 d . . .
C(22) C 0.5352(6) 0.4136(5) 0.7400(6) 0.068(3) Uani 1.00 d . . .
C(23) C 0.4639(6) 0.3399(4) 0.7327(5) 0.052(2) Uani 1.00 d . . .
C(24) C 0.2171(5) 0.2180(4) 0.6900(5) 0.044(2) Uani 1.00 d . . .
C(25) C 0.2130(6) 0.2933(5) 0.7411(6) 0.057(3) Uani 1.00 d . . .
C(26) C 0.1300(8) 0.3030(6) 0.7840(7) 0.078(4) Uani 1.00 d . . .
C(27) C 0.0511(7) 0.2363(8) 0.7772(7) 0.082(4) Uani 1.00 d . . .
C(28) C 0.0511(7) 0.1602(7) 0.7239(8) 0.089(4) Uani 1.00 d . . .
C(29) C 0.1342(6) 0.1513(5) 0.6793(7) 0.071(3) Uani 1.00 d . . .
C(30) C 0.3946(5) 0.1411(4) 0.7151(5) 0.038(2) Uani 1.00 d . . .
C(31) C 0.3653(5) 0.1149(4) 0.8047(5) 0.047(2) Uani 1.00 d . . .
C(32) C 0.4259(6) 0.0705(5) 0.8643(6) 0.058(3) Uani 1.00 d . . .
C(33) C 0.5118(6) 0.0538(5) 0.8353(7) 0.068(3) Uani 1.00 d . . .
C(34) C 0.5415(6) 0.0789(5) 0.7471(6) 0.066(3) Uani 1.00 d . . .
C(35) C 0.4831(6) 0.1237(5) 0.6864(6) 0.055(3) Uani 1.00 d . . .
C(36) C 0.2075(5) 0.6310(4) 0.6424(5) 0.042(2) Uani 1.00 d . . .
C(37) C 0.1759(5) 0.5874(4) 0.7195(5) 0.050(2) Uani 1.00 d . . .
C(38) C 0.2473(6) 0.5562(5) 0.7864(5) 0.057(3) Uani 1.00 d . . .
C(39) C 0.3482(6) 0.5697(5) 0.7740(6) 0.065(3) Uani 1.00 d . . .
C(40) C 0.3789(5) 0.6121(5) 0.6984(7) 0.062(3) Uani 1.00 d . . .
C(41) C 0.3083(5) 0.6430(4) 0.6336(6) 0.057(3) Uani 1.00 d . . .
C(42) C 0.1466(5) 0.6722(4) 0.4352(5) 0.045(2) Uani 1.00 d . . .
C(43) C 0.1313(6) 0.5930(4) 0.3789(6) 0.057(3) Uani 1.00 d . . .
C(44) C 0.1511(7) 0.5824(5) 0.2794(6) 0.069(3) Uani 1.00 d . . .
C(45) C 0.1868(7) 0.6485(6) 0.2350(7) 0.082(3) Uani 1.00 d . . .
C(46) C 0.2045(7) 0.7285(6) 0.2896(7) 0.075(3) Uani 1.00 d . . .
C(47) C 0.1846(6) 0.7417(5) 0.3912(6) 0.061(3) Uani 1.00 d . . .
C(48) C 0.1435(5) 0.7862(4) 0.6275(6) 0.047(2) Uani 1.00 d . . .
C(49) C 0.0786(6) 0.8365(5) 0.5868(7) 0.069(3) Uani 1.00 d . . .
C(50) C 0.0841(7) 0.9133(5) 0.6454(10) 0.092(4) Uani 1.00 d . . .
C(51) C 0.1505(8) 0.9396(5) 0.7414(9) 0.091(4) Uani 1.00 d . . .
C(52) C 0.2143(7) 0.8926(5) 0.7800(7) 0.080(3) Uani 1.00 d . . .
C(53) C 0.2126(6) 0.8159(4) 0.7237(6) 0.060(3) Uani 1.00 d . . .
C(54) C -0.0120(5) 0.6407(4) 0.5588(5) 0.039(2) Uani 1.00 d . . .
C(55) C -0.0823(5) 0.6042(4) 0.4661(5) 0.044(2) Uani 1.00 d . . .
C(56) C -0.1850(5) 0.5811(4) 0.4679(6) 0.049(2) Uani 1.00 d . . .
C(57) C -0.2170(5) 0.5913(4) 0.5604(7) 0.054(3) Uani 1.00 d . . .
C(58) C -0.1479(6) 0.6267(5) 0.6539(6) 0.052(3) Uani 1.00 d . . .
C(59) C -0.0459(5) 0.6522(4) 0.6526(5) 0.046(2) Uani 1.00 d . . .
C(60) C 0.6522(6) 0.2729(6) -0.0581(6) 0.079(3) Uani 1.00 d . . .
C(61) C 0.6159(6) 0.2329(6) 0.0208(8) 0.076(3) Uani 1.00 d . . .
C(62) C 0.4725(7) 0.1480(5) 0.2991(7) 0.083(3) Uani 1.00 d . . .
C(63) C 0.5416(8) 0.1336(6) 0.3872(9) 0.089(4) Uani 1.00 d . . .
H(1) H 0.4223 0.2608 -0.0119 0.0442 Uiso 1.00 calc . . .
H(2) H 0.4040 0.4928 0.0106 0.0433 Uiso 1.00 calc . . .
H(3) H 0.0849 0.4719 0.0482 0.0629 Uiso 1.00 calc . . .
H(4) H -0.0868 0.4326 0.0670 0.0517 Uiso 1.00 calc . . .
H(5) H -0.1593 0.2992 0.0940 0.0495 Uiso 1.00 calc . . .
H(6) H -0.0694 0.1934 0.0822 0.0458 Uiso 1.00 calc . . .
H(7) H 0.1064 0.0128 0.0187 0.0432 Uiso 1.00 calc . . .
H(8) H 0.3758 0.1611 0.0515 0.0459 Uiso 1.00 calc . . .
H(9) H 0.3148 0.0266 0.5514 0.0629 Uiso 1.00 calc . . .
H(10) H 0.2426 -0.0418 0.3651 0.0802 Uiso 1.00 calc . . .
H(11) H 0.1526 0.0201 0.2318 0.0836 Uiso 1.00 calc . . .
H(12) H 0.1378 0.1588 0.2728 0.0793 Uiso 1.00 calc . . .
H(13) H 0.2077 0.2332 0.4437 0.0718 Uiso 1.00 calc . . .
H(14) H 0.3924 0.2888 0.4716 0.0613 Uiso 1.00 calc . . .
H(15) H 0.5078 0.4103 0.4741 0.0629 Uiso 1.00 calc . . .
H(16) H 0.6006 0.4931 0.6499 0.0804 Uiso 1.00 calc . . .
H(17) H 0.5565 0.4663 0.8169 0.0629 Uiso 1.00 calc . . .
H(18) H 0.4644 0.3173 0.8036 0.0629 Uiso 1.00 calc . . .
H(19) H 0.2705 0.3419 0.7470 0.0723 Uiso 1.00 calc . . .
H(20) H 0.1259 0.3582 0.8198 0.0951 Uiso 1.00 calc . . .
H(21) H -0.0059 0.2434 0.8109 0.0979 Uiso 1.00 calc . . .
H(22) H -0.0061 0.1137 0.7183 0.1069 Uiso 1.00 calc . . .
H(23) H 0.1339 0.0970 0.6404 0.0913 Uiso 1.00 calc . . .
H(24) H 0.2897 0.1268 0.8246 0.0629 Uiso 1.00 calc . . .
H(25) H 0.4059 0.0519 0.9277 0.0685 Uiso 1.00 calc . . .
H(26) H 0.5539 0.0230 0.8774 0.0808 Uiso 1.00 calc . . .
H(27) H 0.6040 0.0666 0.7275 0.0766 Uiso 1.00 calc . . .
H(28) H 0.5046 0.1428 0.6227 0.0658 Uiso 1.00 calc . . .
H(29) H 0.1043 0.5793 0.7277 0.0636 Uiso 1.00 calc . . .
H(30) H 0.2202 0.5242 0.8456 0.0629 Uiso 1.00 calc . . .
H(31) H 0.3992 0.5467 0.8191 0.0762 Uiso 1.00 calc . . .
H(32) H 0.4503 0.6202 0.6902 0.0762 Uiso 1.00 calc . . .
H(33) H 0.3299 0.6752 0.5801 0.0668 Uiso 1.00 calc . . .
H(34) H 0.1068 0.5444 0.4105 0.0668 Uiso 1.00 calc . . .
H(35) H 0.1376 0.5263 0.2372 0.0818 Uiso 1.00 calc . . .
H(36) H 0.2038 0.6409 0.1652 0.0961 Uiso 1.00 calc . . .
H(37) H 0.2307 0.7761 0.2570 0.0879 Uiso 1.00 calc . . .
H(38) H 0.1966 0.7986 0.4317 0.0774 Uiso 1.00 calc . . .
H(39) H 0.0293 0.8160 0.5169 0.0835 Uiso 1.00 calc . . .
H(40) H 0.0381 0.9488 0.6151 0.1056 Uiso 1.00 calc . . .
H(41) H 0.1495 0.9917 0.7828 0.1112 Uiso 1.00 calc . . .
H(42) H 0.2637 0.9138 0.8490 0.0948 Uiso 1.00 calc . . .
H(43) H 0.2606 0.7820 0.7517 0.0753 Uiso 1.00 calc . . .
H(44) H -0.0593 0.5937 0.3997 0.0546 Uiso 1.00 calc . . .
H(45) H -0.2356 0.5573 0.4016 0.0607 Uiso 1.00 calc . . .
H(46) H -0.2986 0.5749 0.5495 0.0629 Uiso 1.00 calc . . .
H(47) H -0.1721 0.6337 0.7205 0.0647 Uiso 1.00 calc . . .
H(48) H 0.0050 0.6790 0.7191 0.0574 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -4 0
-3 0 -1
0 -1 -3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Co N(3) 93.1(2) 1_555 1_555 1_555 yes
N(1) Co N(4) 161.8(2) 1_555 1_555 1_555 yes
N(1) Co N(6) 87.4(2) 1_555 1_555 1_555 yes
N(1) Co C(11) 95.0(2) 1_555 1_555 1_555 yes
N(3) Co N(4) 85.0(2) 1_555 1_555 1_555 yes
N(3) Co N(6) 172.2(2) 1_555 1_555 1_555 yes
N(3) Co C(11) 92.7(2) 1_555 1_555 1_555 yes
N(4) Co N(6) 92.0(2) 1_555 1_555 1_555 yes
N(4) Co C(11) 103.1(2) 1_555 1_555 1_555 yes
N(6) Co C(11) 95.0(2) 1_555 1_555 1_555 yes
C(36) P(1) C(42) 106.6(3) 1_555 1_555 1_555 yes
C(36) P(1) C(48) 108.9(3) 1_555 1_555 1_555 yes
C(36) P(1) C(54) 113.2(3) 1_555 1_555 1_555 yes
C(42) P(1) C(48) 114.1(3) 1_555 1_555 1_555 yes
C(42) P(1) C(54) 110.2(3) 1_555 1_555 1_555 yes
C(48) P(1) C(54) 103.9(3) 1_555 1_555 1_555 yes
C(12) P(2) C(18) 112.8(3) 1_555 1_555 1_555 yes
C(12) P(2) C(24) 107.8(3) 1_555 1_555 1_555 yes
C(12) P(2) C(30) 109.8(3) 1_555 1_555 1_555 yes
C(18) P(2) C(24) 110.2(3) 1_555 1_555 1_555 yes
C(18) P(2) C(30) 106.6(3) 1_555 1_555 1_555 yes
C(24) P(2) C(30) 109.7(3) 1_555 1_555 1_555 yes
Co N(1) C(1) 128.8(4) 1_555 1_555 1_555 yes
C(1) N(2) C(2) 132.2(5) 1_555 1_555 1_555 yes
Co N(3) C(2) 126.2(4) 1_555 1_555 1_555 yes
Co N(3) C(3) 112.6(3) 1_555 1_555 1_555 yes
C(2) N(3) C(3) 120.9(5) 1_555 1_555 1_555 yes
Co N(4) C(8) 112.4(4) 1_555 1_555 1_555 yes
Co N(4) C(9) 126.2(4) 1_555 1_555 1_555 yes
C(8) N(4) C(9) 120.2(5) 1_555 1_555 1_555 yes
C(9) N(5) C(10) 130.6(5) 1_555 1_555 1_555 yes
Co N(6) C(10) 131.5(4) 1_555 1_555 1_555 yes
O(1) C(1) N(1) 123.3(6) 1_555 1_555 1_555 yes
O(1) C(1) N(2) 117.8(5) 1_555 1_555 1_555 yes
N(1) C(1) N(2) 118.9(5) 1_555 1_555 1_555 yes
O(2) C(2) N(2) 116.7(5) 1_555 1_555 1_555 yes
O(2) C(2) N(3) 124.9(6) 1_555 1_555 1_555 yes
N(2) C(2) N(3) 118.4(6) 1_555 1_555 1_555 yes
N(3) C(3) C(4) 127.4(5) 1_555 1_555 1_555 yes
N(3) C(3) C(8) 113.6(5) 1_555 1_555 1_555 yes
C(4) C(3) C(8) 119.0(6) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.9(6) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.8(6) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.2(6) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.9(6) 1_555 1_555 1_555 yes
N(4) C(8) C(3) 115.0(5) 1_555 1_555 1_555 yes
N(4) C(8) C(7) 126.0(5) 1_555 1_555 1_555 yes
C(3) C(8) C(7) 118.9(6) 1_555 1_555 1_555 yes
O(3) C(9) N(4) 124.3(6) 1_555 1_555 1_555 yes
O(3) C(9) N(5) 116.0(5) 1_555 1_555 1_555 yes
N(4) C(9) N(5) 119.7(5) 1_555 1_555 1_555 yes
O(4) C(10) N(5) 117.2(5) 1_555 1_555 1_555 yes
O(4) C(10) N(6) 125.9(6) 1_555 1_555 1_555 yes
N(5) C(10) N(6) 116.9(5) 1_555 1_555 1_555 yes
Co C(11) N(7) 176.8(6) 1_555 1_555 1_555 yes
P(2) C(12) C(13) 122.3(5) 1_555 1_555 1_555 yes
P(2) C(12) C(17) 119.9(5) 1_555 1_555 1_555 yes
C(13) C(12) C(17) 117.7(6) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 120.9(7) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 120.8(7) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 119.0(7) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 120.7(7) 1_555 1_555 1_555 yes
C(12) C(17) C(16) 120.8(7) 1_555 1_555 1_555 yes
P(2) C(18) C(19) 122.1(5) 1_555 1_555 1_555 yes
P(2) C(18) C(23) 117.4(5) 1_555 1_555 1_555 yes
C(19) C(18) C(23) 120.4(6) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 118.8(6) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 119.9(7) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 122.2(7) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 117.8(7) 1_555 1_555 1_555 yes
C(18) C(23) C(22) 121.0(6) 1_555 1_555 1_555 yes
P(2) C(24) C(25) 124.2(6) 1_555 1_555 1_555 yes
P(2) C(24) C(29) 117.2(6) 1_555 1_555 1_555 yes
C(25) C(24) C(29) 118.6(7) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 121.1(8) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 119.9(9) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 120.7(9) 1_555 1_555 1_555 yes
C(27) C(28) C(29) 119.0(9) 1_555 1_555 1_555 yes
C(24) C(29) C(28) 120.6(8) 1_555 1_555 1_555 yes
P(2) C(30) C(31) 122.0(5) 1_555 1_555 1_555 yes
P(2) C(30) C(35) 117.5(5) 1_555 1_555 1_555 yes
C(31) C(30) C(35) 120.5(6) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 118.6(6) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 120.3(7) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 121.8(7) 1_555 1_555 1_555 yes
C(33) C(34) C(35) 119.2(7) 1_555 1_555 1_555 yes
C(30) C(35) C(34) 119.5(7) 1_555 1_555 1_555 yes
P(1) C(36) C(37) 120.9(5) 1_555 1_555 1_555 yes
P(1) C(36) C(41) 119.0(5) 1_555 1_555 1_555 yes
C(37) C(36) C(41) 119.7(6) 1_555 1_555 1_555 yes
C(36) C(37) C(38) 119.4(7) 1_555 1_555 1_555 yes
C(37) C(38) C(39) 118.7(7) 1_555 1_555 1_555 yes
C(38) C(39) C(40) 121.9(7) 1_555 1_555 1_555 yes
C(39) C(40) C(41) 119.0(7) 1_555 1_555 1_555 yes
C(36) C(41) C(40) 121.4(7) 1_555 1_555 1_555 yes
P(1) C(42) C(43) 118.4(5) 1_555 1_555 1_555 yes
P(1) C(42) C(47) 121.5(6) 1_555 1_555 1_555 yes
C(43) C(42) C(47) 120.0(6) 1_555 1_555 1_555 yes
C(42) C(43) C(44) 120.2(7) 1_555 1_555 1_555 yes
C(43) C(44) C(45) 120.8(8) 1_555 1_555 1_555 yes
C(44) C(45) C(46) 120.6(8) 1_555 1_555 1_555 yes
C(45) C(46) C(47) 120.0(7) 1_555 1_555 1_555 yes
C(42) C(47) C(46) 118.3(7) 1_555 1_555 1_555 yes
P(1) C(48) C(49) 119.2(6) 1_555 1_555 1_555 yes
P(1) C(48) C(53) 121.8(6) 1_555 1_555 1_555 yes
C(49) C(48) C(53) 118.4(7) 1_555 1_555 1_555 yes
C(48) C(49) C(50) 119.2(8) 1_555 1_555 1_555 yes
C(49) C(50) C(51) 121.0(9) 1_555 1_555 1_555 yes
C(50) C(51) C(52) 120.2(9) 1_555 1_555 1_555 yes
C(51) C(52) C(53) 121.0(9) 1_555 1_555 1_555 yes
C(48) C(53) C(52) 120.2(8) 1_555 1_555 1_555 yes
P(1) C(54) C(55) 123.2(5) 1_555 1_555 1_555 yes
P(1) C(54) C(59) 117.2(5) 1_555 1_555 1_555 yes
C(55) C(54) C(59) 119.4(6) 1_555 1_555 1_555 yes
C(54) C(55) C(56) 119.1(6) 1_555 1_555 1_555 yes
C(55) C(56) C(57) 121.0(6) 1_555 1_555 1_555 yes
C(56) C(57) C(58) 120.8(7) 1_555 1_555 1_555 yes
C(57) C(58) C(59) 118.7(7) 1_555 1_555 1_555 yes
C(54) C(59) C(58) 121.0(6) 1_555 1_555 1_555 yes
N(8) C(61) C(60) 176(1) 1_555 1_555 1_555 yes
N(9) C(63) C(62) 176(1) 1_555 1_555 1_555 yes
Co N(1) H(1) 116.4 1_555 1_555 1_555 no
C(1) N(1) H(1) 114.8 1_555 1_555 1_555 no
C(1) N(2) H(2) 113.8 1_555 1_555 1_555 no
C(2) N(2) H(2) 114.0 1_555 1_555 1_555 no
C(9) N(5) H(7) 115.4 1_555 1_555 1_555 no
C(10) N(5) H(7) 114.0 1_555 1_555 1_555 no
Co N(6) H(8) 114.9 1_555 1_555 1_555 no
C(10) N(6) H(8) 113.6 1_555 1_555 1_555 no
C(3) C(4) H(3) 121.8 1_555 1_555 1_555 no
C(5) C(4) H(3) 118.0 1_555 1_555 1_555 no
C(4) C(5) H(4) 119.1 1_555 1_555 1_555 no
C(6) C(5) H(4) 120.1 1_555 1_555 1_555 no
C(5) C(6) H(5) 119.4 1_555 1_555 1_555 no
C(7) C(6) H(5) 120.3 1_555 1_555 1_555 no
C(6) C(7) H(6) 119.4 1_555 1_555 1_555 no
C(8) C(7) H(6) 119.6 1_555 1_555 1_555 no
C(12) C(13) H(9) 117.4 1_555 1_555 1_555 no
C(14) C(13) H(9) 120.8 1_555 1_555 1_555 no
C(13) C(14) H(10) 119.4 1_555 1_555 1_555 no
C(15) C(14) H(10) 119.8 1_555 1_555 1_555 no
C(14) C(15) H(11) 120.6 1_555 1_555 1_555 no
C(16) C(15) H(11) 120.5 1_555 1_555 1_555 no
C(15) C(16) H(12) 119.6 1_555 1_555 1_555 no
C(17) C(16) H(12) 119.7 1_555 1_555 1_555 no
C(12) C(17) H(13) 119.6 1_555 1_555 1_555 no
C(16) C(17) H(13) 119.5 1_555 1_555 1_555 no
C(18) C(19) H(14) 120.9 1_555 1_555 1_555 no
C(20) C(19) H(14) 120.2 1_555 1_555 1_555 no
C(19) C(20) H(15) 112.7 1_555 1_555 1_555 no
C(21) C(20) H(15) 127.4 1_555 1_555 1_555 no
C(20) C(21) H(16) 119.4 1_555 1_555 1_555 no
C(22) C(21) H(16) 118.4 1_555 1_555 1_555 no
C(21) C(22) H(17) 116.2 1_555 1_555 1_555 no
C(23) C(22) H(17) 121.4 1_555 1_555 1_555 no
C(18) C(23) H(18) 123.3 1_555 1_555 1_555 no
C(22) C(23) H(18) 114.9 1_555 1_555 1_555 no
C(24) C(25) H(19) 119.4 1_555 1_555 1_555 no
C(26) C(25) H(19) 119.6 1_555 1_555 1_555 no
C(25) C(26) H(20) 121 1_555 1_555 1_555 no
C(27) C(26) H(20) 118 1_555 1_555 1_555 no
C(26) C(27) H(21) 119 1_555 1_555 1_555 no
C(28) C(27) H(21) 120 1_555 1_555 1_555 no
C(27) C(28) H(22) 119 1_555 1_555 1_555 no
C(29) C(28) H(22) 121 1_555 1_555 1_555 no
C(24) C(29) H(23) 120.3 1_555 1_555 1_555 no
C(28) C(29) H(23) 119.1 1_555 1_555 1_555 no
C(30) C(31) H(24) 119.5 1_555 1_555 1_555 no
C(32) C(31) H(24) 121.8 1_555 1_555 1_555 no
C(31) C(32) H(25) 119.2 1_555 1_555 1_555 no
C(33) C(32) H(25) 120.5 1_555 1_555 1_555 no
C(32) C(33) H(26) 119.9 1_555 1_555 1_555 no
C(34) C(33) H(26) 118.2 1_555 1_555 1_555 no
C(33) C(34) H(27) 120.8 1_555 1_555 1_555 no
C(35) C(34) H(27) 120.0 1_555 1_555 1_555 no
C(30) C(35) H(28) 120.7 1_555 1_555 1_555 no
C(34) C(35) H(28) 119.8 1_555 1_555 1_555 no
C(36) C(37) H(29) 120.6 1_555 1_555 1_555 no
C(38) C(37) H(29) 120.0 1_555 1_555 1_555 no
C(37) C(38) H(30) 116.9 1_555 1_555 1_555 no
C(39) C(38) H(30) 124.4 1_555 1_555 1_555 no
C(38) C(39) H(31) 119.7 1_555 1_555 1_555 no
C(40) C(39) H(31) 118.3 1_555 1_555 1_555 no
C(39) C(40) H(32) 120.6 1_555 1_555 1_555 no
C(41) C(40) H(32) 120.4 1_555 1_555 1_555 no
C(36) C(41) H(33) 118.8 1_555 1_555 1_555 no
C(40) C(41) H(33) 119.8 1_555 1_555 1_555 no
C(42) C(43) H(34) 120.0 1_555 1_555 1_555 no
C(44) C(43) H(34) 119.8 1_555 1_555 1_555 no
C(43) C(44) H(35) 120.9 1_555 1_555 1_555 no
C(45) C(44) H(35) 118.3 1_555 1_555 1_555 no
C(44) C(45) H(36) 120 1_555 1_555 1_555 no
C(46) C(45) H(36) 118.4 1_555 1_555 1_555 no
C(45) C(46) H(37) 120.1 1_555 1_555 1_555 no
C(47) C(46) H(37) 119.8 1_555 1_555 1_555 no
C(42) C(47) H(38) 120.3 1_555 1_555 1_555 no
C(46) C(47) H(38) 121.4 1_555 1_555 1_555 no
C(48) C(49) H(39) 119.0 1_555 1_555 1_555 no
C(50) C(49) H(39) 121.8 1_555 1_555 1_555 no
C(49) C(50) H(40) 118 1_555 1_555 1_555 no
C(51) C(50) H(40) 120.6 1_555 1_555 1_555 no
C(50) C(51) H(41) 119 1_555 1_555 1_555 no
C(52) C(51) H(41) 120 1_555 1_555 1_555 no
C(51) C(52) H(42) 118.9 1_555 1_555 1_555 no
C(53) C(52) H(42) 120.2 1_555 1_555 1_555 no
C(48) C(53) H(43) 119.2 1_555 1_555 1_555 no
C(52) C(53) H(43) 120.7 1_555 1_555 1_555 no
C(54) C(55) H(44) 120.4 1_555 1_555 1_555 no
C(56) C(55) H(44) 120.5 1_555 1_555 1_555 no
C(55) C(56) H(45) 119.3 1_555 1_555 1_555 no
C(57) C(56) H(45) 119.7 1_555 1_555 1_555 no
C(56) C(57) H(46) 113.0 1_555 1_555 1_555 no
C(58) C(57) H(46) 125.9 1_555 1_555 1_555 no
C(57) C(58) H(47) 120.0 1_555 1_555 1_555 no
C(59) C(58) H(47) 121.3 1_555 1_555 1_555 no
C(54) C(59) H(48) 119.0 1_555 1_555 1_555 no
C(58) C(59) H(48) 120.0 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N(1) 1.878(5) 1_555 1_555 yes
Co N(3) 1.905(4) 1_555 1_555 yes
Co N(4) 1.891(4) 1_555 1_555 yes
Co N(6) 1.874(5) 1_555 1_555 yes
Co C(11) 1.821(7) 1_555 1_555 yes
P(1) C(36) 1.803(6) 1_555 1_555 yes
P(1) C(42) 1.780(7) 1_555 1_555 yes
P(1) C(48) 1.767(7) 1_555 1_555 yes
P(1) C(54) 1.802(7) 1_555 1_555 yes
P(2) C(12) 1.768(7) 1_555 1_555 yes
P(2) C(18) 1.793(6) 1_555 1_555 yes
P(2) C(24) 1.797(7) 1_555 1_555 yes
P(2) C(30) 1.782(6) 1_555 1_555 yes
O(1) C(1) 1.250(6) 1_555 1_555 yes
O(2) C(2) 1.229(7) 1_555 1_555 yes
O(3) C(9) 1.253(7) 1_555 1_555 yes
O(4) C(10) 1.258(7) 1_555 1_555 yes
N(1) C(1) 1.321(7) 1_555 1_555 yes
N(2) C(1) 1.373(7) 1_555 1_555 yes
N(2) C(2) 1.388(8) 1_555 1_555 yes
N(3) C(2) 1.375(7) 1_555 1_555 yes
N(3) C(3) 1.401(7) 1_555 1_555 yes
N(4) C(8) 1.396(7) 1_555 1_555 yes
N(4) C(9) 1.357(7) 1_555 1_555 yes
N(5) C(9) 1.367(7) 1_555 1_555 yes
N(5) C(10) 1.398(7) 1_555 1_555 yes
N(6) C(10) 1.321(7) 1_555 1_555 yes
N(7) C(11) 1.158(7) 1_555 1_555 yes
N(8) C(61) 1.16(1) 1_555 1_555 yes
N(9) C(63) 1.19(1) 1_555 1_555 yes
C(3) C(4) 1.408(8) 1_555 1_555 yes
C(3) C(8) 1.414(8) 1_555 1_555 yes
C(4) C(5) 1.380(8) 1_555 1_555 yes
C(5) C(6) 1.378(8) 1_555 1_555 yes
C(6) C(7) 1.369(8) 1_555 1_555 yes
C(7) C(8) 1.401(8) 1_555 1_555 yes
C(12) C(13) 1.389(9) 1_555 1_555 yes
C(12) C(17) 1.410(9) 1_555 1_555 yes
C(13) C(14) 1.364(10) 1_555 1_555 yes
C(14) C(15) 1.39(1) 1_555 1_555 yes
C(15) C(16) 1.38(1) 1_555 1_555 yes
C(16) C(17) 1.362(10) 1_555 1_555 yes
C(18) C(19) 1.403(9) 1_555 1_555 yes
C(18) C(23) 1.382(9) 1_555 1_555 yes
C(19) C(20) 1.396(9) 1_555 1_555 yes
C(20) C(21) 1.366(10) 1_555 1_555 yes
C(21) C(22) 1.399(10) 1_555 1_555 yes
C(22) C(23) 1.390(9) 1_555 1_555 yes
C(24) C(25) 1.369(9) 1_555 1_555 yes
C(24) C(29) 1.393(9) 1_555 1_555 yes
C(25) C(26) 1.38(1) 1_555 1_555 yes
C(26) C(27) 1.37(1) 1_555 1_555 yes
C(27) C(28) 1.37(1) 1_555 1_555 yes
C(28) C(29) 1.39(1) 1_555 1_555 yes
C(30) C(31) 1.396(8) 1_555 1_555 yes
C(30) C(35) 1.397(9) 1_555 1_555 yes
C(31) C(32) 1.398(9) 1_555 1_555 yes
C(32) C(33) 1.36(1) 1_555 1_555 yes
C(33) C(34) 1.38(1) 1_555 1_555 yes
C(34) C(35) 1.395(10) 1_555 1_555 yes
C(36) C(37) 1.395(9) 1_555 1_555 yes
C(36) C(41) 1.374(9) 1_555 1_555 yes
C(37) C(38) 1.396(9) 1_555 1_555 yes
C(38) C(39) 1.39(1) 1_555 1_555 yes
C(39) C(40) 1.36(1) 1_555 1_555 yes
C(40) C(41) 1.372(9) 1_555 1_555 yes
C(42) C(43) 1.390(9) 1_555 1_555 yes
C(42) C(47) 1.407(9) 1_555 1_555 yes
C(43) C(44) 1.375(10) 1_555 1_555 yes
C(44) C(45) 1.36(1) 1_555 1_555 yes
C(45) C(46) 1.39(1) 1_555 1_555 yes
C(46) C(47) 1.41(1) 1_555 1_555 yes
C(48) C(49) 1.407(9) 1_555 1_555 yes
C(48) C(53) 1.383(9) 1_555 1_555 yes
C(49) C(50) 1.39(1) 1_555 1_555 yes
C(50) C(51) 1.36(1) 1_555 1_555 yes
C(51) C(52) 1.35(1) 1_555 1_555 yes
C(52) C(53) 1.39(1) 1_555 1_555 yes
C(54) C(55) 1.376(8) 1_555 1_555 yes
C(54) C(59) 1.394(9) 1_555 1_555 yes
C(55) C(56) 1.378(9) 1_555 1_555 yes
C(56) C(57) 1.363(9) 1_555 1_555 yes
C(57) C(58) 1.373(9) 1_555 1_555 yes
C(58) C(59) 1.371(9) 1_555 1_555 yes
C(60) C(61) 1.41(1) 1_555 1_555 yes
C(62) C(63) 1.41(1) 1_555 1_555 yes
N(1) H(1) 0.975 1_555 1_555 no
N(2) H(2) 0.973 1_555 1_555 no
N(5) H(7) 0.966 1_555 1_555 no
N(6) H(8) 0.980 1_555 1_555 no
C(4) H(3) 1.072 1_555 1_555 no
C(5) H(4) 0.981 1_555 1_555 no
C(6) H(5) 0.974 1_555 1_555 no
C(7) H(6) 0.978 1_555 1_555 no
C(13) H(9) 1.205 1_555 1_555 no
C(14) H(10) 0.990 1_555 1_555 no
C(15) H(11) 0.988 1_555 1_555 no
C(16) H(12) 0.993 1_555 1_555 no
C(17) H(13) 0.985 1_555 1_555 no
C(19) H(14) 0.989 1_555 1_555 no
C(20) H(15) 1.049 1_555 1_555 no
C(21) H(16) 0.989 1_555 1_555 no
C(22) H(17) 1.201 1_555 1_555 no
C(23) H(18) 1.039 1_555 1_555 no
C(25) H(19) 0.994 1_555 1_555 no
C(26) H(20) 1.000 1_555 1_555 no
C(27) H(21) 0.982 1_555 1_555 no
C(28) H(22) 0.970 1_555 1_555 no
C(29) H(23) 0.984 1_555 1_555 no
C(31) H(24) 1.155 1_555 1_555 no
C(32) H(25) 0.985 1_555 1_555 no
C(33) H(26) 0.976 1_555 1_555 no
C(34) H(27) 0.984 1_555 1_555 no
C(35) H(28) 0.999 1_555 1_555 no
C(37) H(29) 0.983 1_555 1_555 no
C(38) H(30) 1.073 1_555 1_555 no
C(39) H(31) 0.985 1_555 1_555 no
C(40) H(32) 0.980 1_555 1_555 no
C(41) H(33) 0.985 1_555 1_555 no
C(43) H(34) 0.983 1_555 1_555 no
C(44) H(35) 0.992 1_555 1_555 no
C(45) H(36) 0.982 1_555 1_555 no
C(46) H(37) 0.984 1_555 1_555 no
C(47) H(38) 0.998 1_555 1_555 no
C(49) H(39) 0.997 1_555 1_555 no
C(50) H(40) 1.001 1_555 1_555 no
C(51) H(41) 0.972 1_555 1_555 no
C(52) H(42) 0.990 1_555 1_555 no
C(53) H(43) 0.989 1_555 1_555 no
C(55) H(44) 0.985 1_555 1_555 no
C(56) H(45) 0.978 1_555 1_555 no
C(57) H(46) 1.064 1_555 1_555 no
C(58) H(47) 0.988 1_555 1_555 no
C(59) H(48) 0.991 1_555 1_555 no
