#------------------------------------------------------------------------------
#$Date: 2021-08-30 13:59:36 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564445.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_1564445
loop_
_publ_author_name
'Oloyede, Hammed Olawale'
'Woods, Joseph Anthony Orighomisan'
'Görls, Helmar'
'Plass, Winfried'
'Eseola, Abiodun Omokehinde'
_publ_section_title
;
 Coordination environment variations in multinuclear trigonal bipyramid
 Co(II) complexes bearing tetradentate sulfonamide N-donors and
 phenoxazinone synthase activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119664
_journal_paper_doi               10.1016/j.ica.2020.119664
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C106 H172 Co2 K2 N10 O14 S6, 4(C2 H3 N)'
_chemical_formula_sum            'C114 H184 Co2 K2 N14 O14 S6'
_chemical_formula_weight         2363.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.488(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6938(3)
_cell_length_b                   27.8487(7)
_cell_length_c                   16.7818(4)
_cell_measurement_reflns_used    66337
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      1.571
_cell_volume                     6345.0(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66337
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.571
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         14476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+15.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11703
_reflns_number_total             14476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564445
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60885(3) 0.52104(2) 0.34165(2) 0.01682(10) Uani 1 1 d . . . . .
K1 K 0.37201(5) 0.42907(3) 0.41300(4) 0.02277(14) Uani 1 1 d . . . . .
S1 S 0.42320(5) 0.47041(3) 0.20963(4) 0.02011(15) Uani 1 1 d . . . . .
S2 S 0.64812(5) 0.43998(3) 0.49087(4) 0.01665(14) Uani 1 1 d . . . . .
S3 S 0.70815(5) 0.61823(3) 0.43444(5) 0.02161(16) Uani 1 1 d . . . . .
O1 O 0.39408(16) 0.47317(9) 0.28300(13) 0.0263(5) Uani 1 1 d . . . . .
O2 O 0.45525(16) 0.42346(8) 0.19440(15) 0.0302(5) Uani 1 1 d . . . . .
O3 O 0.56630(15) 0.40636(8) 0.46409(13) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.63483(14) 0.47869(8) 0.54363(12) 0.0192(4) Uani 1 1 d . . . . .
O5 O 0.61031(16) 0.63457(8) 0.42503(16) 0.0290(5) Uani 1 1 d . . . . .
O6 O 0.76462(17) 0.60050(9) 0.52072(14) 0.0295(5) Uani 1 1 d . . . . .
O7 O 0.51920(17) 0.54986(9) 0.40184(14) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.70642(17) 0.49643(9) 0.27364(15) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.50448(17) 0.51010(10) 0.22227(15) 0.0201(5) Uani 1 1 d . . . . .
N3 N 0.67024(17) 0.46253(9) 0.41403(15) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.69775(18) 0.58057(9) 0.36120(16) 0.0222(5) Uani 1 1 d . . . . .
N5 N 0.2499(3) 0.36520(16) 0.2861(3) 0.0639(12) Uani 1 1 d . . . . .
C1 C 0.6414(2) 0.48116(12) 0.18544(18) 0.0229(6) Uani 1 1 d . . . . .
H1A H 0.625440 0.446624 0.185583 0.027 Uiso 1 1 calc R U . . .
H1B H 0.675550 0.485897 0.145371 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5470(2) 0.51064(12) 0.15549(18) 0.0237(6) Uani 1 1 d . . . . .
H2A H 0.561438 0.544120 0.144295 0.028 Uiso 1 1 calc R U . . .
H2B H 0.499035 0.497111 0.101093 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3180(2) 0.48773(11) 0.11482(18) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.2715(2) 0.45634(12) 0.04473(19) 0.0243(6) Uani 1 1 d . . . . .
C5 C 0.1949(2) 0.47497(13) -0.0274(2) 0.0282(7) Uani 1 1 d . . . . .
H5A H 0.163722 0.454366 -0.075301 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1626(2) 0.52169(13) -0.03243(19) 0.0285(7) Uani 1 1 d . . . . .
C7 C 0.2074(2) 0.55143(13) 0.0381(2) 0.0272(7) Uani 1 1 d . . . . .
H7A H 0.185109 0.583627 0.035517 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2840(2) 0.53577(12) 0.11260(18) 0.0219(6) Uani 1 1 d . . . . .
C9 C 0.2963(3) 0.40330(13) 0.0408(2) 0.0306(7) Uani 1 1 d . . . . .
H9A H 0.327004 0.391102 0.101366 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3708(4) 0.39730(17) -0.0012(3) 0.0514(11) Uani 1 1 d . . . . .
H10A H 0.429376 0.416691 0.029950 0.077 Uiso 1 1 calc R U . . .
H10B H 0.341506 0.407910 -0.061349 0.077 Uiso 1 1 calc R U . . .
H10C H 0.389685 0.363423 0.000879 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2047(3) 0.37279(16) -0.0068(3) 0.0569(13) Uani 1 1 d . . . . .
H11A H 0.152565 0.381125 0.013647 0.085 Uiso 1 1 calc R U . . .
H11B H 0.221250 0.338703 0.004241 0.085 Uiso 1 1 calc R U . . .
H11C H 0.181726 0.379039 -0.068920 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0764(3) 0.53946(15) -0.1120(2) 0.0387(9) Uani 1 1 d . . . . .
H12A H 0.058226 0.513009 -0.155613 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0137(3) 0.55013(17) -0.0908(3) 0.0460(10) Uani 1 1 d . . . . .
H13A H -0.032224 0.521222 -0.067326 0.069 Uiso 1 1 calc R U . . .
H13B H -0.068565 0.560000 -0.143438 0.069 Uiso 1 1 calc R U . . .
H13C H 0.001848 0.576035 -0.048157 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1042(3) 0.58272(19) -0.1524(3) 0.0562(13) Uani 1 1 d . . . . .
H14A H 0.164157 0.575628 -0.162692 0.084 Uiso 1 1 calc R U . . .
H14B H 0.116091 0.610266 -0.113386 0.084 Uiso 1 1 calc R U . . .
H14C H 0.050462 0.590275 -0.207298 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3224(2) 0.57121(12) 0.1875(2) 0.0253(7) Uani 1 1 d . . . . .
H15A H 0.368961 0.553689 0.238961 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2378(3) 0.59070(15) 0.2101(2) 0.0370(8) Uani 1 1 d . . . . .
H16A H 0.199586 0.563838 0.218917 0.055 Uiso 1 1 calc R U . . .
H16B H 0.194958 0.610890 0.162748 0.055 Uiso 1 1 calc R U . . .
H16C H 0.264632 0.609843 0.262982 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3785(3) 0.61280(14) 0.1675(3) 0.0405(9) Uani 1 1 d . . . . .
H17A H 0.434351 0.600099 0.155738 0.061 Uiso 1 1 calc R U . . .
H17B H 0.402778 0.634581 0.217046 0.061 Uiso 1 1 calc R U . . .
H17C H 0.334325 0.630326 0.116809 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7654(2) 0.45604(12) 0.32544(19) 0.0223(6) Uani 1 1 d . . . . .
H18A H 0.825227 0.468593 0.371954 0.027 Uiso 1 1 calc R U . . .
H18B H 0.786165 0.434710 0.288319 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7040(2) 0.42796(11) 0.36426(19) 0.0214(6) Uani 1 1 d . . . . .
H19A H 0.646907 0.412974 0.318193 0.026 Uiso 1 1 calc R U . . .
H19B H 0.744087 0.402310 0.402547 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7577(2) 0.40765(11) 0.55878(18) 0.0191(6) Uani 1 1 d . . . . .
C21 C 0.8397(2) 0.43585(12) 0.60969(18) 0.0216(6) Uani 1 1 d . . . . .
C22 C 0.9183(2) 0.41276(12) 0.6731(2) 0.0254(7) Uani 1 1 d . . . . .
H22A H 0.973092 0.431470 0.708076 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9201(2) 0.36412(13) 0.6874(2) 0.0281(7) Uani 1 1 d . . . . .
C24 C 0.8421(2) 0.33687(12) 0.6318(2) 0.0275(7) Uani 1 1 d . . . . .
H24A H 0.844330 0.302975 0.638798 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7607(2) 0.35723(12) 0.56626(19) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.8496(2) 0.48982(12) 0.6009(2) 0.0234(6) Uani 1 1 d . . . . .
H26A H 0.792228 0.501005 0.549280 0.028 Uiso 1 1 calc R U . . .
C27 C 0.9443(2) 0.50135(14) 0.5861(2) 0.0362(8) Uani 1 1 d . . . . .
H27A H 0.945983 0.482352 0.537561 0.054 Uiso 1 1 calc R U . . .
H27B H 1.001758 0.493449 0.638207 0.054 Uiso 1 1 calc R U . . .
H27C H 0.945535 0.535610 0.573227 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8482(3) 0.51674(13) 0.6799(2) 0.0317(8) Uani 1 1 d . . . . .
H28A H 0.787138 0.509244 0.688061 0.048 Uiso 1 1 calc R U . . .
H28B H 0.851642 0.551377 0.671164 0.048 Uiso 1 1 calc R U . . .
H28C H 0.904822 0.506830 0.731142 0.048 Uiso 1 1 calc R U . . .
C29 C 1.0056(3) 0.34121(15) 0.7613(2) 0.0381(9) Uani 1 1 d . . . . .
H29A H 1.049370 0.368556 0.791390 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0671(3) 0.30991(18) 0.7317(3) 0.0524(12) Uani 1 1 d . . . . .
H30A H 1.121053 0.296653 0.781718 0.079 Uiso 1 1 calc R U . . .
H30B H 1.094418 0.328620 0.696539 0.079 Uiso 1 1 calc R U . . .
H30C H 1.026898 0.283623 0.697043 0.079 Uiso 1 1 calc R U . . .
C31 C 0.9739(3) 0.31904(16) 0.8274(2) 0.0446(10) Uani 1 1 d . . . . .
H31A H 1.031376 0.305738 0.874161 0.067 Uiso 1 1 calc R U . . .
H31B H 0.926489 0.293297 0.800728 0.067 Uiso 1 1 calc R U . . .
H31C H 0.942882 0.343521 0.850622 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6828(2) 0.32263(12) 0.5081(2) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.637953 0.341370 0.457440 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6202(3) 0.30214(16) 0.5552(3) 0.0480(10) Uani 1 1 d . . . . .
H33A H 0.586755 0.328430 0.571818 0.072 Uiso 1 1 calc R U . . .
H33B H 0.662876 0.284945 0.607020 0.072 Uiso 1 1 calc R U . . .
H33C H 0.571126 0.279937 0.517003 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7285(3) 0.28209(14) 0.4734(3) 0.0426(9) Uani 1 1 d . . . . .
H34A H 0.675998 0.262182 0.433148 0.064 Uiso 1 1 calc R U . . .
H34B H 0.770833 0.262250 0.521543 0.064 Uiso 1 1 calc R U . . .
H34C H 0.767867 0.296000 0.443405 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7672(2) 0.53825(12) 0.27232(19) 0.0228(6) Uani 1 1 d . . . . .
H35A H 0.730976 0.558604 0.221715 0.027 Uiso 1 1 calc R U . . .
H35B H 0.828717 0.527211 0.267056 0.027 Uiso 1 1 calc R U . . .
C36 C 0.7923(2) 0.56756(12) 0.3547(2) 0.0234(6) Uani 1 1 d . . . . .
H36A H 0.833239 0.548404 0.405391 0.028 Uiso 1 1 calc R U . . .
H36B H 0.829197 0.596853 0.352047 0.028 Uiso 1 1 calc R U . . .
C37 C 0.7711(2) 0.67036(11) 0.41682(19) 0.0212(6) Uani 1 1 d . . . . .
C38 C 0.7160(2) 0.70173(12) 0.3496(2) 0.0246(6) Uani 1 1 d . . . . .
C39 C 0.7570(2) 0.74604(12) 0.3444(2) 0.0280(7) Uani 1 1 d . . . . .
H39A H 0.719677 0.767811 0.300422 0.034 Uiso 1 1 calc R U . . .
C40 C 0.8504(3) 0.75976(12) 0.4010(2) 0.0295(7) Uani 1 1 d . . . . .
C41 C 0.9051(2) 0.72641(12) 0.4620(2) 0.0281(7) Uani 1 1 d . . . . .
H41A H 0.970229 0.734725 0.499149 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8693(2) 0.68142(11) 0.47132(19) 0.0217(6) Uani 1 1 d . . . . .
C43 C 0.6154(2) 0.69048(13) 0.2797(2) 0.0308(7) Uani 1 1 d . . . . .
H43A H 0.598159 0.656624 0.288094 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5362(3) 0.72325(14) 0.2881(3) 0.0400(9) Uani 1 1 d . . . . .
H44A H 0.472877 0.716415 0.241290 0.060 Uiso 1 1 calc R U . . .
H44B H 0.554211 0.756850 0.284716 0.060 Uiso 1 1 calc R U . . .
H44C H 0.530749 0.717509 0.343729 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6192(3) 0.69420(17) 0.1900(2) 0.0469(10) Uani 1 1 d . . . . .
H45A H 0.555816 0.684055 0.146381 0.070 Uiso 1 1 calc R U . . .
H45B H 0.671621 0.673395 0.187124 0.070 Uiso 1 1 calc R U . . .
H45C H 0.632460 0.727512 0.179021 0.070 Uiso 1 1 calc R U . . .
C46 C 0.8930(3) 0.80896(14) 0.3969(3) 0.0386(9) Uani 1 1 d . . . . .
H46A H 0.966170 0.805139 0.418712 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8606(5) 0.82921(18) 0.3071(3) 0.0736(17) Uani 1 1 d . . . . .
H47A H 0.899392 0.857953 0.307881 0.110 Uiso 1 1 calc R U . . .
H47B H 0.790622 0.837724 0.286413 0.110 Uiso 1 1 calc R U . . .
H47C H 0.870615 0.805157 0.268648 0.110 Uiso 1 1 calc R U . . .
C48 C 0.8718(4) 0.84262(16) 0.4569(3) 0.0585(12) Uani 1 1 d . . . . .
H48A H 0.893690 0.828199 0.514457 0.088 Uiso 1 1 calc R U . . .
H48B H 0.800856 0.848870 0.435653 0.088 Uiso 1 1 calc R U . . .
H48C H 0.907031 0.872892 0.459962 0.088 Uiso 1 1 calc R U . . .
C49 C 0.9409(2) 0.64793(13) 0.5388(2) 0.0266(7) Uani 1 1 d . . . . .
H49A H 0.910376 0.615257 0.529916 0.032 Uiso 1 1 calc R U . . .
C50 C 1.0394(3) 0.64360(18) 0.5283(3) 0.0521(12) Uani 1 1 d . . . . .
H50A H 1.027794 0.633699 0.469218 0.078 Uiso 1 1 calc R U . . .
H50B H 1.080500 0.619600 0.568895 0.078 Uiso 1 1 calc R U . . .
H50C H 1.073029 0.674735 0.540201 0.078 Uiso 1 1 calc R U . . .
C51 C 0.9549(3) 0.66419(17) 0.6295(2) 0.0492(11) Uani 1 1 d . . . . .
H51A H 0.890999 0.664629 0.635234 0.074 Uiso 1 1 calc R U . . .
H51B H 0.983466 0.696502 0.639739 0.074 Uiso 1 1 calc R U . . .
H51C H 0.999249 0.641886 0.671786 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1912(3) 0.34565(16) 0.2303(3) 0.0467(10) Uani 1 1 d . . . . .
C53 C 0.1171(4) 0.31988(19) 0.1601(3) 0.0638(14) Uani 1 1 d . . . . .
H53A H 0.145702 0.308664 0.119470 0.096 Uiso 1 1 calc R U . . .
H53B H 0.061543 0.341327 0.130276 0.096 Uiso 1 1 calc R U . . .
H53C H 0.093858 0.292266 0.183311 0.096 Uiso 1 1 calc R U . . .
N1AA N -0.1094(4) 0.31818(18) 0.0052(3) 0.0736(13) Uani 1 1 d . . . . .
C1AA C -0.2024(5) 0.2410(2) -0.0643(4) 0.087(2) Uani 1 1 d . . . . .
H1A1 H -0.267918 0.241192 -0.061671 0.130 Uiso 1 1 calc R U . . .
H1A2 H -0.165503 0.212966 -0.033289 0.130 Uiso 1 1 calc R U . . .
H1A3 H -0.209250 0.239580 -0.124691 0.130 Uiso 1 1 calc R U . . .
C2AA C -0.1508(4) 0.28395(17) -0.0253(3) 0.0492(10) Uani 1 1 d . . . . .
N1AB N 0.3546(4) 0.29118(17) 0.1598(3) 0.0883(17) Uani 1 1 d . . . . .
C1AB C 0.4693(3) 0.32737(17) 0.3061(3) 0.0513(11) Uani 1 1 d . . . . .
H1A4 H 0.483756 0.360937 0.297860 0.077 Uiso 1 1 calc R U . . .
H1A5 H 0.530808 0.308989 0.328220 0.077 Uiso 1 1 calc R U . . .
H1A6 H 0.437028 0.325753 0.347447 0.077 Uiso 1 1 calc R U . . .
C2AB C 0.4048(3) 0.30736(15) 0.2245(3) 0.0528(12) Uani 1 1 d . . . . .
H1O7 H 0.520(3) 0.5806(14) 0.401(2) 0.023(9) Uiso 1 1 d . . . . .
H2O7 H 0.471(3) 0.5386(17) 0.402(3) 0.049(14) Uiso 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N3 Co1 N2 117.82(10) . .
N3 Co1 N4 116.25(10) . .
N2 Co1 N4 118.22(10) . .
N3 Co1 O7 103.66(9) . .
N2 Co1 O7 98.98(9) . .
N4 Co1 O7 95.28(10) . .
N3 Co1 N1 80.53(9) . .
N2 Co1 N1 80.86(9) . .
N4 Co1 N1 80.66(10) . .
O7 Co1 N1 175.21(10) . .
O1 K1 O4 78.88(7) . 3_666
O1 K1 O3 85.56(7) . .
O4 K1 O3 106.30(7) 3_666 .
O1 K1 O6 144.23(7) . 3_666
O4 K1 O6 93.89(7) 3_666 3_666
O3 K1 O6 129.71(7) . 3_666
O1 K1 N5 85.02(11) . .
O4 K1 N5 136.71(11) 3_666 .
O3 K1 N5 112.21(10) . .
O6 K1 N5 76.48(10) 3_666 .
O1 K1 O7 126.17(7) . 3_666
O4 K1 O7 65.57(6) 3_666 3_666
O3 K1 O7 68.60(6) . 3_666
O6 K1 O7 79.66(7) 3_666 3_666
N5 K1 O7 147.98(11) . 3_666
O1 K1 O5 167.55(7) . 3_666
O4 K1 O5 107.58(6) 3_666 3_666
O3 K1 O5 82.41(6) . 3_666
O6 K1 O5 47.40(6) 3_666 3_666
N5 K1 O5 96.55(11) . 3_666
O7 K1 O5 51.43(6) 3_666 3_666
O1 K1 C28 78.92(8) . 3_666
O4 K1 C28 64.34(7) 3_666 3_666
O3 K1 C28 163.11(8) . 3_666
O6 K1 C28 66.60(8) 3_666 3_666
N5 K1 C28 73.28(11) . 3_666
O7 K1 C28 115.81(7) 3_666 3_666
O5 K1 C28 113.39(8) 3_666 3_666
O1 K1 S3 167.46(6) . 3_666
O4 K1 S3 96.04(5) 3_666 3_666
O3 K1 S3 106.92(5) . 3_666
O6 K1 S3 23.78(5) 3_666 3_666
N5 K1 S3 91.14(9) . 3_666
O7 K1 S3 59.92(5) 3_666 3_666
O5 K1 S3 24.89(4) 3_666 3_666
C28 K1 S3 88.54(7) 3_666 3_666
O1 K1 S2 77.99(5) . .
O4 K1 S2 88.61(5) 3_666 .
O3 K1 S2 18.11(5) . .
O6 K1 S2 137.31(5) 3_666 .
N5 K1 S2 126.93(9) . .
O7 K1 S2 62.77(5) 3_666 .
O5 K1 S2 91.35(4) 3_666 .
C28 K1 S2 147.29(7) 3_666 .
S3 K1 S2 113.57(2) 3_666 .
O2 S1 O1 114.81(14) . .
O2 S1 N2 112.07(14) . .
O1 S1 N2 107.55(13) . .
O2 S1 C3 108.20(14) . .
O1 S1 C3 107.58(13) . .
N2 S1 C3 106.20(14) . .
O3 S2 O4 112.20(12) . .
O3 S2 N3 114.14(13) . .
O4 S2 N3 108.70(13) . .
O3 S2 C20 107.75(13) . .
O4 S2 C20 106.18(13) . .
N3 S2 C20 107.46(13) . .
O3 S2 K1 35.62(9) . .
O4 S2 K1 83.88(8) . .
N3 S2 K1 106.26(9) . .
C20 S2 K1 139.13(10) . .
O6 S3 O5 112.20(14) . .
O6 S3 N4 113.50(15) . .
O5 S3 N4 108.99(14) . .
O6 S3 C37 107.66(14) . .
O5 S3 C37 106.11(14) . .
N4 S3 C37 108.04(14) . .
O6 S3 K1 50.18(9) . 3_666
O5 S3 K1 66.33(10) . 3_666
N4 S3 K1 111.35(10) . 3_666
C37 S3 K1 140.15(10) . 3_666
S1 O1 K1 148.07(15) . .
S2 O3 K1 126.27(12) . .
S2 O4 K1 154.48(12) . 3_666
S3 O5 K1 88.78(11) . 3_666
S3 O6 K1 106.04(12) . 3_666
Co1 O7 K1 113.22(9) . 3_666
Co1 O7 H1O7 111(2) . .
K1 O7 H1O7 79(2) 3_666 .
Co1 O7 H2O7 126(3) . .
K1 O7 H2O7 101(3) 3_666 .
H1O7 O7 H2O7 115(4) . .
C35 N1 C18 112.8(2) . .
C35 N1 C1 112.0(2) . .
C18 N1 C1 112.1(2) . .
C35 N1 Co1 105.91(18) . .
C18 N1 Co1 106.03(17) . .
C1 N1 Co1 107.48(17) . .
C2 N2 S1 115.0(2) . .
C2 N2 Co1 111.62(18) . .
S1 N2 Co1 119.01(14) . .
C19 N3 S2 114.9(2) . .
C19 N3 Co1 110.70(17) . .
S2 N3 Co1 128.83(14) . .
C36 N4 S3 114.0(2) . .
C36 N4 Co1 110.33(19) . .
S3 N4 Co1 121.74(14) . .
C52 N5 K1 169.1(4) . .
N1 C1 C2 109.4(2) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 109.9(2) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C4 C3 C8 120.4(3) . .
C4 C3 S1 123.0(2) . .
C8 C3 S1 116.5(2) . .
C5 C4 C3 117.6(3) . .
C5 C4 C9 116.5(3) . .
C3 C4 C9 125.8(3) . .
C6 C5 C4 123.2(3) . .
C6 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
C5 C6 C7 118.2(3) . .
C5 C6 C12 120.7(3) . .
C7 C6 C12 121.1(3) . .
C6 C7 C8 122.4(3) . .
C6 C7 H7A 118.8 . .
C8 C7 H7A 118.8 . .
C7 C8 C3 118.2(3) . .
C7 C8 C15 117.0(3) . .
C3 C8 C15 124.8(3) . .
C10 C9 C4 110.6(3) . .
C10 C9 C11 109.9(3) . .
C4 C9 C11 112.5(3) . .
C10 C9 H9A 107.9 . .
C4 C9 H9A 107.9 . .
C11 C9 H9A 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 C12 C13 110.9(3) . .
C14 C12 C6 111.9(3) . .
C13 C12 C6 111.2(3) . .
C14 C12 H12A 107.5 . .
C13 C12 H12A 107.5 . .
C6 C12 H12A 107.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 C15 C17 111.6(3) . .
C8 C15 C16 110.7(3) . .
C17 C15 C16 110.0(3) . .
C8 C15 H15A 108.1 . .
C17 C15 H15A 108.1 . .
C16 C15 H15A 108.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 C19 109.5(2) . .
N1 C18 H18A 109.8 . .
C19 C18 H18A 109.8 . .
N1 C18 H18B 109.8 . .
C19 C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
N3 C19 C18 106.9(2) . .
N3 C19 H19A 110.4 . .
C18 C19 H19A 110.4 . .
N3 C19 H19B 110.4 . .
C18 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
C25 C20 C21 120.6(3) . .
C25 C20 S2 122.6(2) . .
C21 C20 S2 116.6(2) . .
C22 C21 C20 118.0(3) . .
C22 C21 C26 116.6(3) . .
C20 C21 C26 125.4(3) . .
C23 C22 C21 122.9(3) . .
C23 C22 H22A 118.5 . .
C21 C22 H22A 118.5 . .
C22 C23 C24 117.6(3) . .
C22 C23 C29 120.6(3) . .
C24 C23 C29 121.8(3) . .
C23 C24 C25 122.9(3) . .
C23 C24 H24A 118.6 . .
C25 C24 H24A 118.6 . .
C24 C25 C20 117.5(3) . .
C24 C25 C32 116.9(3) . .
C20 C25 C32 125.5(3) . .
C21 C26 C28 111.4(3) . .
C21 C26 C27 110.4(3) . .
C28 C26 C27 110.5(3) . .
C21 C26 H26A 108.1 . .
C28 C26 H26A 108.1 . .
C27 C26 H26A 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C31 114.4(3) . .
C30 C29 C23 113.2(3) . .
C31 C29 C23 112.5(3) . .
C30 C29 H29A 105.2 . .
C31 C29 H29A 105.2 . .
C23 C29 H29A 105.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 C33 110.8(3) . .
C25 C32 C34 112.1(3) . .
C33 C32 C34 110.9(3) . .
C25 C32 H32A 107.6 . .
C33 C32 H32A 107.6 . .
C34 C32 H32A 107.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N1 C35 C36 110.3(2) . .
N1 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
N1 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
N4 C36 C35 106.9(2) . .
N4 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
N4 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
C38 C37 C42 120.9(3) . .
C38 C37 S3 117.1(2) . .
C42 C37 S3 121.9(2) . .
C39 C38 C37 118.0(3) . .
C39 C38 C43 116.7(3) . .
C37 C38 C43 125.3(3) . .
C38 C39 C40 122.6(3) . .
C38 C39 H39A 118.7 . .
C40 C39 H39A 118.7 . .
C41 C40 C39 117.5(3) . .
C41 C40 C46 120.3(3) . .
C39 C40 C46 122.2(3) . .
C40 C41 C42 123.3(3) . .
C40 C41 H41A 118.4 . .
C42 C41 H41A 118.4 . .
C41 C42 C37 117.3(3) . .
C41 C42 C49 116.7(3) . .
C37 C42 C49 126.0(3) . .
C44 C43 C38 110.8(3) . .
C44 C43 C45 111.5(3) . .
C38 C43 C45 110.6(3) . .
C44 C43 H43A 107.9 . .
C38 C43 H43A 107.9 . .
C45 C43 H43A 107.9 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C48 C46 C47 111.8(4) . .
C48 C46 C40 109.9(3) . .
C47 C46 C40 113.9(3) . .
C48 C46 H46A 106.9 . .
C47 C46 H46A 106.9 . .
C40 C46 H46A 106.9 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C51 C49 C50 111.5(3) . .
C51 C49 C42 110.5(3) . .
C50 C49 C42 112.1(3) . .
C51 C49 H49A 107.5 . .
C50 C49 H49A 107.5 . .
C42 C49 H49A 107.5 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C52 C53 178.9(6) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C2AA C1AA H1A1 109.5 . .
C2AA C1AA H1A2 109.5 . .
H1A1 C1AA H1A2 109.5 . .
C2AA C1AA H1A3 109.5 . .
H1A1 C1AA H1A3 109.5 . .
H1A2 C1AA H1A3 109.5 . .
N1AA C2AA C1AA 179.5(6) . .
C2AB C1AB H1A4 109.5 . .
C2AB C1AB H1A5 109.5 . .
H1A4 C1AB H1A5 109.5 . .
C2AB C1AB H1A6 109.5 . .
H1A4 C1AB H1A6 109.5 . .
H1A5 C1AB H1A6 109.5 . .
N1AB C2AB C1AB 179.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.026(2) .
Co1 N2 2.027(2) .
Co1 N4 2.058(3) .
Co1 O7 2.102(2) .
Co1 N1 2.254(2) .
K1 O1 2.629(2) .
K1 O4 2.682(2) 3_666
K1 O3 2.723(2) .
K1 O6 2.767(2) 3_666
K1 N5 2.828(4) .
K1 O7 2.959(2) 3_666
K1 O5 3.171(2) 3_666
K1 C28 3.364(3) 3_666
K1 S3 3.4618(10) 3_666
K1 S2 3.7689(9) .
S1 O2 1.445(2) .
S1 O1 1.452(2) .
S1 N2 1.581(3) .
S1 C3 1.809(3) .
S2 O3 1.453(2) .
S2 O4 1.455(2) .
S2 N3 1.576(2) .
S2 C20 1.817(3) .
S3 O6 1.452(2) .
S3 O5 1.458(2) .
S3 N4 1.578(3) .
S3 C37 1.806(3) .
O7 H1O7 0.86(4) .
O7 H2O7 0.77(5) .
N1 C35 1.473(4) .
N1 C18 1.481(4) .
N1 C1 1.484(4) .
N2 C2 1.478(4) .
N3 C19 1.479(4) .
N4 C36 1.479(4) .
N5 C52 1.140(5) .
C1 C2 1.522(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.414(4) .
C3 C8 1.424(4) .
C4 C5 1.400(4) .
C4 C9 1.529(5) .
C5 C6 1.377(5) .
C5 H5A 0.9500 .
C6 C7 1.387(5) .
C6 C12 1.529(4) .
C7 C8 1.394(4) .
C7 H7A 0.9500 .
C8 C15 1.526(4) .
C9 C10 1.522(5) .
C9 C11 1.533(5) .
C9 H9A 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.513(6) .
C12 C13 1.526(5) .
C12 H12A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.531(5) .
C15 C16 1.531(5) .
C15 H15A 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.516(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C25 1.409(4) .
C20 C21 1.418(4) .
C21 C22 1.393(4) .
C21 C26 1.523(4) .
C22 C23 1.374(5) .
C22 H22A 0.9500 .
C23 C24 1.393(5) .
C23 C29 1.526(4) .
C24 C25 1.399(4) .
C24 H24A 0.9500 .
C25 C32 1.529(5) .
C26 C28 1.531(4) .
C26 C27 1.537(4) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.472(5) .
C29 C31 1.492(5) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.534(5) .
C32 C34 1.538(5) .
C32 H32A 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.524(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.412(4) .
C37 C42 1.415(4) .
C38 C39 1.390(5) .
C38 C43 1.528(4) .
C39 C40 1.391(5) .
C39 H39A 0.9500 .
C40 C41 1.388(5) .
C40 C46 1.519(5) .
C41 C42 1.391(4) .
C41 H41A 0.9500 .
C42 C49 1.533(4) .
C43 C44 1.527(5) .
C43 C45 1.532(5) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C48 1.494(6) .
C46 C47 1.505(6) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C51 1.524(5) .
C49 C50 1.528(5) .
C49 H49A 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.452(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
N1AA C2AA 1.141(6) .
C1AA C2AA 1.433(7) .
C1AA H1A1 0.9800 .
C1AA H1A2 0.9800 .
C1AA H1A3 0.9800 .
N1AB C2AB 1.147(6) .
C1AB C2AB 1.446(6) .
C1AB H1A4 0.9800 .
C1AB H1A5 0.9800 .
C1AB H1A6 0.9800 .
