#------------------------------------------------------------------------------
#$Date: 2021-08-30 13:58:32 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564444.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_1564444
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         'C102 H166 Co2 N8 Na2 O14 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C106 H172 Co2 N10 Na2 O14 S6'
_chemical_formula_weight         2166.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                66.322(1)
_cell_angle_beta                 71.005(1)
_cell_angle_gamma                69.533(1)
_cell_formula_units_Z            1
_cell_length_a                   14.6460(3)
_cell_length_b                   15.3244(2)
_cell_length_c                   15.5140(3)
_cell_measurement_reflns_used    33835
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.330
_cell_volume                     2917.24(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33835
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6961
_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    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²+3.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11141
_reflns_number_total             13219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_original_cell_volume        2917.24(10)
_cod_database_code               1564444
_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   0.948
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_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_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 0.45345(2) 0.66989(2) 0.64443(2) 0.01438(7) Uani 1 1 d . . . . .
S1 S 0.21352(4) 0.72453(4) 0.74713(3) 0.01731(10) Uani 1 1 d . . . . .
S2 S 0.52014(4) 0.76720(3) 0.41927(3) 0.01709(10) Uani 1 1 d . . . . .
S3 S 0.58675(3) 0.45521(3) 0.65968(3) 0.01404(10) Uani 1 1 d . . . . .
Na1 Na 0.57423(6) 0.56952(5) 0.39650(6) 0.01736(16) Uani 1 1 d . . . . .
O1 O 0.20832(10) 0.65693(11) 0.70491(10) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.15461(11) 0.82403(11) 0.71127(10) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.62094(11) 0.71898(10) 0.37941(10) 0.0222(3) Uani 1 1 d . . . . .
O4 O 0.44675(11) 0.72067(10) 0.42270(10) 0.0203(3) Uani 1 1 d . . . . .
O5 O 0.58023(10) 0.48151(9) 0.55985(9) 0.0154(3) Uani 1 1 d . . . . .
O6 O 0.51871(10) 0.39459(10) 0.72514(10) 0.0182(3) Uani 1 1 d . . . . .
O7 O 0.37907(11) 0.60081(10) 0.59805(11) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.52044(13) 0.72934(12) 0.70875(12) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.32721(13) 0.71849(12) 0.73389(12) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.50658(13) 0.76918(12) 0.52313(12) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.56867(12) 0.55332(12) 0.67978(12) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.44420(16) 0.74708(16) 0.79391(15) 0.0228(4) Uani 1 1 d . . . . .
H1A H 0.457910 0.795634 0.811930 0.027 Uiso 1 1 calc R U . . .
H1B H 0.447917 0.684910 0.848937 0.027 Uiso 1 1 calc R U . . .
C2 C 0.34025(16) 0.78537(16) 0.77364(16) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.289566 0.787356 0.833851 0.028 Uiso 1 1 calc R U . . .
H2B H 0.331982 0.852920 0.726770 0.028 Uiso 1 1 calc R U . . .
C3 C 0.16415(15) 0.67461(14) 0.87449(14) 0.0166(4) Uani 1 1 d . . . . .
C4 C 0.08553(15) 0.73084(14) 0.92737(14) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.04347(15) 0.68072(15) 1.02174(15) 0.0208(4) Uani 1 1 d . . . . .
H5A H -0.010856 0.717358 1.057256 0.025 Uiso 1 1 calc R U . . .
C6 C 0.07679(15) 0.58050(15) 1.06621(15) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.15845(15) 0.52866(15) 1.01417(15) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.184213 0.460383 1.044471 0.025 Uiso 1 1 calc R U . . .
C8 C 0.20399(15) 0.57276(15) 0.91946(14) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.03980(16) 0.84208(15) 0.89057(15) 0.0215(4) Uani 1 1 d . . . . .
H9A H 0.087559 0.871416 0.831683 0.026 Uiso 1 1 calc R U . . .
C10 C -0.05731(19) 0.86175(19) 0.8615(2) 0.0392(6) Uani 1 1 d . . . . .
H10A H -0.044149 0.831676 0.812199 0.059 Uiso 1 1 calc R U . . .
H10B H -0.084873 0.932952 0.835625 0.059 Uiso 1 1 calc R U . . .
H10C H -0.105314 0.833263 0.918098 0.059 Uiso 1 1 calc R U . . .
C11 C 0.0227(2) 0.89182(18) 0.96456(19) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.005043 0.963495 0.934184 0.064 Uiso 1 1 calc R U . . .
H11B H 0.083801 0.871603 0.988191 0.064 Uiso 1 1 calc R U . . .
H11C H -0.031783 0.872191 1.018665 0.064 Uiso 1 1 calc R U . . .
C12 C 0.02892(16) 0.52920(16) 1.16885(15) 0.0227(4) Uani 1 1 d . . . . .
H12A H -0.035552 0.575495 1.187836 0.027 Uiso 1 1 calc R U . . .
C13 C 0.09553(18) 0.50651(19) 1.23758(16) 0.0318(5) Uani 1 1 d . . . . .
H13A H 0.108176 0.567653 1.231542 0.048 Uiso 1 1 calc R U . . .
H13B H 0.159041 0.460415 1.221093 0.048 Uiso 1 1 calc R U . . .
H13C H 0.061946 0.476980 1.304032 0.048 Uiso 1 1 calc R U . . .
C14 C 0.00544(17) 0.43564(17) 1.17835(17) 0.0297(5) Uani 1 1 d . . . . .
H14A H -0.030657 0.450318 1.128924 0.045 Uiso 1 1 calc R U . . .
H14B H -0.035902 0.411476 1.242385 0.045 Uiso 1 1 calc R U . . .
H14C H 0.067845 0.385142 1.169841 0.045 Uiso 1 1 calc R U . . .
C15 C 0.29437(15) 0.50490(15) 0.87340(15) 0.0214(4) Uani 1 1 d . . . . .
H15A H 0.325023 0.546668 0.809254 0.026 Uiso 1 1 calc R U . . .
C16 C 0.37306(16) 0.45509(17) 0.93537(17) 0.0284(5) Uani 1 1 d . . . . .
H16A H 0.391023 0.505458 0.945747 0.043 Uiso 1 1 calc R U . . .
H16B H 0.432583 0.416811 0.902278 0.043 Uiso 1 1 calc R U . . .
H16C H 0.345872 0.411157 0.997674 0.043 Uiso 1 1 calc R U . . .
C17 C 0.26364(18) 0.42815(16) 0.85658(17) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.219347 0.461567 0.810914 0.044 Uiso 1 1 calc R U . . .
H17B H 0.228627 0.389507 0.917863 0.044 Uiso 1 1 calc R U . . .
H17C H 0.323297 0.384272 0.830192 0.044 Uiso 1 1 calc R U . . .
C18 C 0.54185(17) 0.82193(16) 0.63411(15) 0.0243(5) Uani 1 1 d . . . . .
H18A H 0.593468 0.838818 0.648431 0.029 Uiso 1 1 calc R U . . .
H18B H 0.480605 0.876466 0.634902 0.029 Uiso 1 1 calc R U . . .
C19 C 0.57827(17) 0.80954(16) 0.53495(15) 0.0232(4) Uani 1 1 d . . . . .
H19A H 0.581837 0.873876 0.484227 0.028 Uiso 1 1 calc R U . . .
H19B H 0.645667 0.763969 0.529613 0.028 Uiso 1 1 calc R U . . .
C20 C 0.48699(15) 0.89169(14) 0.34008(14) 0.0174(4) Uani 1 1 d . . . . .
C21 C 0.55565(15) 0.93398(14) 0.25791(14) 0.0166(4) Uani 1 1 d . . . . .
C22 C 0.51585(15) 1.02157(14) 0.19101(14) 0.0184(4) Uani 1 1 d . . . . .
H22A H 0.560013 1.049686 0.134004 0.022 Uiso 1 1 calc R U . . .
C23 C 0.41491(15) 1.06990(14) 0.20340(14) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.35224(16) 1.03121(15) 0.28911(15) 0.0210(4) Uani 1 1 d . . . . .
H24A H 0.284103 1.066140 0.301011 0.025 Uiso 1 1 calc R U . . .
C25 C 0.38562(16) 0.94261(15) 0.35875(15) 0.0202(4) Uani 1 1 d . . . . .
C26 C 0.66857(15) 0.89245(14) 0.23685(15) 0.0190(4) Uani 1 1 d . . . . .
H26A H 0.687561 0.844139 0.298470 0.023 Uiso 1 1 calc R U . . .
C27 C 0.70165(19) 0.83763(19) 0.16412(17) 0.0352(6) Uani 1 1 d . . . . .
H27A H 0.664322 0.787669 0.186682 0.053 Uiso 1 1 calc R U . . .
H27B H 0.773205 0.805635 0.157556 0.053 Uiso 1 1 calc R U . . .
H27C H 0.688629 0.884420 0.101471 0.053 Uiso 1 1 calc R U . . .
C28 C 0.72405(18) 0.97286(17) 0.2009(2) 0.0401(7) Uani 1 1 d . . . . .
H28A H 0.704011 1.006241 0.248927 0.060 Uiso 1 1 calc R U . . .
H28B H 0.707519 1.020759 0.139925 0.060 Uiso 1 1 calc R U . . .
H28C H 0.796139 0.943074 0.191005 0.060 Uiso 1 1 calc R U . . .
C29 C 0.37774(16) 1.16162(15) 0.12333(15) 0.0231(4) Uani 1 1 d . . . . .
H29A H 0.424909 1.204359 0.099840 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3807(2) 1.13206(19) 0.03911(18) 0.0392(6) Uani 1 1 d . . . . .
H30A H 0.363156 1.191400 -0.014940 0.059 Uiso 1 1 calc R U . . .
H30B H 0.332779 1.092435 0.059399 0.059 Uiso 1 1 calc R U . . .
H30C H 0.447970 1.093389 0.018910 0.059 Uiso 1 1 calc R U . . .
C31 C 0.27357(17) 1.22229(16) 0.15477(17) 0.0297(5) Uani 1 1 d . . . . .
H31A H 0.271726 1.239790 0.209632 0.045 Uiso 1 1 calc R U . . .
H31B H 0.225035 1.183661 0.173751 0.045 Uiso 1 1 calc R U . . .
H31C H 0.256896 1.282469 0.101168 0.045 Uiso 1 1 calc R U . . .
C32 C 0.30903(17) 0.91121(16) 0.45171(16) 0.0274(5) Uani 1 1 d . . . . .
H32A H 0.340959 0.843962 0.491336 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2160(2) 0.9051(3) 0.4336(2) 0.0597(9) Uani 1 1 d . . . . .
H33A H 0.234759 0.858539 0.398402 0.090 Uiso 1 1 calc R U . . .
H33B H 0.182667 0.970270 0.395367 0.090 Uiso 1 1 calc R U . . .
H33C H 0.170624 0.882410 0.495369 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2840(2) 0.98144(19) 0.50909(19) 0.0490(8) Uani 1 1 d . . . . .
H34A H 0.345292 0.980867 0.522231 0.073 Uiso 1 1 calc R U . . .
H34B H 0.237197 0.959839 0.570145 0.073 Uiso 1 1 calc R U . . .
H34C H 0.253471 1.048347 0.471460 0.073 Uiso 1 1 calc R U . . .
C35 C 0.61239(16) 0.65494(15) 0.73559(15) 0.0218(4) Uani 1 1 d . . . . .
H35A H 0.624397 0.661007 0.791921 0.026 Uiso 1 1 calc R U . . .
H35B H 0.670202 0.666996 0.681341 0.026 Uiso 1 1 calc R U . . .
C36 C 0.60264(16) 0.55135(15) 0.76009(15) 0.0203(4) Uani 1 1 d . . . . .
H36A H 0.667746 0.502698 0.766546 0.024 Uiso 1 1 calc R U . . .
H36B H 0.553562 0.533522 0.821424 0.024 Uiso 1 1 calc R U . . .
C37 C 0.71280(14) 0.38584(14) 0.66781(14) 0.0167(4) Uani 1 1 d . . . . .
C38 C 0.73626(15) 0.29805(16) 0.74483(15) 0.0223(4) Uani 1 1 d . . . . .
C39 C 0.83554(16) 0.24384(16) 0.73797(15) 0.0243(5) Uani 1 1 d . . . . .
H39A H 0.851821 0.183851 0.788266 0.029 Uiso 1 1 calc R U . . .
C40 C 0.91150(15) 0.27327(15) 0.66137(15) 0.0204(4) Uani 1 1 d . . . . .
C41 C 0.88700(15) 0.36231(15) 0.58978(15) 0.0199(4) Uani 1 1 d . . . . .
H41A H 0.938740 0.384075 0.537519 0.024 Uiso 1 1 calc R U . . .
C42 C 0.78954(15) 0.42127(14) 0.59128(14) 0.0169(4) Uani 1 1 d . . . . .
C43 C 0.66084(18) 0.25682(19) 0.83536(17) 0.0355(6) Uani 1 1 d . . . . .
H43A H 0.598100 0.310575 0.838898 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6989(2) 0.2258(3) 0.92726(19) 0.0715(12) Uani 1 1 d . . . . .
H44A H 0.719610 0.280169 0.927199 0.107 Uiso 1 1 calc R U . . .
H44B H 0.756015 0.168087 0.929321 0.107 Uiso 1 1 calc R U . . .
H44C H 0.645488 0.209484 0.983913 0.107 Uiso 1 1 calc R U . . .
C45 C 0.6355(2) 0.1718(2) 0.8271(3) 0.0647(10) Uani 1 1 d . . . . .
H45A H 0.608392 0.195252 0.769468 0.097 Uiso 1 1 calc R U . . .
H45B H 0.585843 0.147376 0.884378 0.097 Uiso 1 1 calc R U . . .
H45C H 0.696085 0.118400 0.822323 0.097 Uiso 1 1 calc R U . . .
C46 C 1.02016(16) 0.21577(16) 0.65718(16) 0.0243(5) Uani 1 1 d . . . . .
H46A H 1.057372 0.238472 0.588937 0.029 Uiso 1 1 calc R U . . .
C47 C 1.06324(17) 0.24156(18) 0.71916(18) 0.0313(5) Uani 1 1 d . . . . .
H47A H 1.050516 0.313265 0.699789 0.047 Uiso 1 1 calc R U . . .
H47B H 1.135337 0.211931 0.710092 0.047 Uiso 1 1 calc R U . . .
H47C H 1.031367 0.215977 0.787186 0.047 Uiso 1 1 calc R U . . .
C48 C 1.03541(19) 0.10447(17) 0.6869(2) 0.0376(6) Uani 1 1 d . . . . .
H48A H 1.001905 0.090680 0.650262 0.056 Uiso 1 1 calc R U . . .
H48B H 1.007164 0.078738 0.755988 0.056 Uiso 1 1 calc R U . . .
H48C H 1.106945 0.072707 0.673651 0.056 Uiso 1 1 calc R U . . .
C49 C 0.77521(14) 0.52121(14) 0.51122(14) 0.0172(4) Uani 1 1 d . . . . .
H49A H 0.702875 0.556486 0.522401 0.021 Uiso 1 1 calc R U . . .
C50 C 0.80576(16) 0.50856(16) 0.41180(15) 0.0237(4) Uani 1 1 d . . . . .
H50A H 0.769133 0.466069 0.411485 0.036 Uiso 1 1 calc R U . . .
H50B H 0.877621 0.478421 0.397551 0.036 Uiso 1 1 calc R U . . .
H50C H 0.790079 0.573106 0.362755 0.036 Uiso 1 1 calc R U . . .
C51 C 0.83523(16) 0.58393(16) 0.51463(17) 0.0253(5) Uani 1 1 d . . . . .
H51A H 0.817740 0.588324 0.579600 0.038 Uiso 1 1 calc R U . . .
H51B H 0.819485 0.650164 0.468134 0.038 Uiso 1 1 calc R U . . .
H51C H 0.906744 0.553290 0.498344 0.038 Uiso 1 1 calc R U . . .
N1A N -0.1592(2) 0.75324(19) 0.61429(19) 0.0506(6) Uani 1 1 d . . . . .
C1A C -0.0856(2) 0.77015(19) 0.60290(19) 0.0380(6) Uani 1 1 d . . . . .
C2A C 0.0080(2) 0.7928(3) 0.5869(2) 0.0579(8) Uani 1 1 d . . . . .
H2A1 H 0.044360 0.799346 0.520211 0.087 Uiso 1 1 calc R U . . .
H2A2 H 0.048437 0.739610 0.631011 0.087 Uiso 1 1 calc R U . . .
H2A3 H -0.005457 0.854763 0.598844 0.087 Uiso 1 1 calc R U . . .
H2O7 H 0.389(2) 0.629(2) 0.539(2) 0.040(8) Uiso 1 1 d . . . . .
H1O7 H 0.316(2) 0.622(2) 0.627(2) 0.044(8) 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'
Na Na 0.0362 0.0249 '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'
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 N4 107.79(7) . .
N3 Co1 N2 118.32(7) . .
N4 Co1 N2 127.78(7) . .
N3 Co1 O7 104.91(6) . .
N4 Co1 O7 97.76(6) . .
N2 Co1 O7 93.07(6) . .
N3 Co1 N1 81.95(7) . .
N4 Co1 N1 80.74(7) . .
N2 Co1 N1 82.67(7) . .
O7 Co1 N1 173.08(6) . .
O2 S1 O1 113.68(9) . .
O2 S1 N2 113.05(9) . .
O1 S1 N2 108.55(8) . .
O2 S1 C3 108.77(9) . .
O1 S1 C3 104.94(9) . .
N2 S1 C3 107.35(9) . .
O3 S2 O4 111.51(9) . .
O3 S2 N3 113.66(9) . .
O4 S2 N3 108.10(9) . .
O3 S2 C20 109.12(9) . .
O4 S2 C20 105.11(9) . .
N3 S2 C20 108.97(9) . .
O3 S2 Na1 56.72(6) . .
O4 S2 Na1 56.58(6) . .
N3 S2 Na1 116.96(6) . .
C20 S2 Na1 133.80(7) . .
O6 S3 O5 110.60(8) . .
O6 S3 N4 114.41(9) . .
O5 S3 N4 107.72(8) . .
O6 S3 C37 109.32(9) . .
O5 S3 C37 106.76(8) . .
N4 S3 C37 107.72(9) . .
O6 S3 Na1 56.18(6) . 2_666
O5 S3 Na1 55.96(6) . 2_666
N4 S3 Na1 117.77(6) . 2_666
C37 S3 Na1 134.27(7) . 2_666
O5 Na1 O7 77.34(5) . 2_666
O5 Na1 O5 83.99(5) . 2_666
O7 Na1 O5 72.58(5) 2_666 2_666
O5 Na1 O6 142.23(6) . 2_666
O7 Na1 O6 86.28(5) 2_666 2_666
O5 Na1 O6 58.54(5) 2_666 2_666
O5 Na1 O4 96.79(5) . .
O7 Na1 O4 151.51(6) 2_666 .
O5 Na1 O4 79.12(5) 2_666 .
O6 Na1 O4 81.69(5) 2_666 .
O5 Na1 O3 98.98(5) . .
O7 Na1 O3 150.47(6) 2_666 .
O5 Na1 O3 136.69(6) 2_666 .
O6 Na1 O3 111.22(5) 2_666 .
O4 Na1 O3 57.59(5) . .
O5 Na1 S3 112.73(4) . 2_666
O7 Na1 S3 73.73(4) 2_666 2_666
O5 Na1 S3 29.64(3) 2_666 2_666
O6 Na1 S3 29.49(3) 2_666 2_666
O4 Na1 S3 83.36(4) . 2_666
O3 Na1 S3 132.42(4) . 2_666
O5 Na1 S2 94.44(4) . .
O7 Na1 S2 171.72(5) 2_666 .
O5 Na1 S2 107.81(4) 2_666 .
O6 Na1 S2 101.03(4) 2_666 .
O4 Na1 S2 29.19(3) . .
O3 Na1 S2 29.06(3) . .
S3 Na1 S2 110.89(3) 2_666 .
O5 Na1 Na1 42.97(4) . 2_666
O7 Na1 Na1 69.53(4) 2_666 2_666
O5 Na1 Na1 41.02(3) 2_666 2_666
O6 Na1 Na1 99.44(5) 2_666 2_666
O4 Na1 Na1 87.05(4) . 2_666
O3 Na1 Na1 126.99(5) . 2_666
S3 Na1 Na1 70.09(3) 2_666 2_666
S2 Na1 Na1 105.11(3) . 2_666
S2 O3 Na1 94.22(8) . .
S2 O4 Na1 94.23(7) . .
S3 O5 Na1 162.69(9) . .
S3 O5 Na1 94.40(7) . 2_666
Na1 O5 Na1 96.01(5) . 2_666
S3 O6 Na1 94.33(7) . 2_666
Co1 O7 Na1 127.54(7) . 2_666
Co1 O7 H2O7 101.8(19) . .
Na1 O7 H2O7 100.5(19) 2_666 .
Co1 O7 H1O7 100.1(18) . .
Na1 O7 H1O7 114.4(18) 2_666 .
H2O7 O7 H1O7 112(3) . .
C1 N1 C35 112.05(16) . .
C1 N1 C18 112.40(16) . .
C35 N1 C18 112.20(17) . .
C1 N1 Co1 105.44(12) . .
C35 N1 Co1 108.00(12) . .
C18 N1 Co1 106.24(12) . .
C2 N2 S1 112.62(13) . .
C2 N2 Co1 112.05(13) . .
S1 N2 Co1 132.76(10) . .
C19 N3 S2 115.92(14) . .
C19 N3 Co1 113.56(12) . .
S2 N3 Co1 123.63(10) . .
C36 N4 S3 120.31(13) . .
C36 N4 Co1 112.26(12) . .
S3 N4 Co1 122.04(9) . .
N1 C1 C2 111.11(17) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 108.16(16) . .
N2 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
N2 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C4 C3 C8 120.48(18) . .
C4 C3 S1 122.82(15) . .
C8 C3 S1 116.60(14) . .
C5 C4 C3 117.50(18) . .
C5 C4 C9 116.21(17) . .
C3 C4 C9 126.28(18) . .
C6 C5 C4 123.47(19) . .
C6 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
C5 C6 C7 117.43(19) . .
C5 C6 C12 121.66(18) . .
C7 C6 C12 120.88(18) . .
C6 C7 C8 122.70(19) . .
C6 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 C8 C3 118.18(18) . .
C7 C8 C15 115.80(17) . .
C3 C8 C15 126.02(18) . .
C10 C9 C11 110.8(2) . .
C10 C9 C4 109.76(18) . .
C11 C9 C4 112.32(18) . .
C10 C9 H9A 107.9 . .
C11 C9 H9A 107.9 . .
C4 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 . .
C6 C12 C14 112.15(18) . .
C6 C12 C13 110.33(18) . .
C14 C12 C13 110.84(18) . .
C6 C12 H12A 107.8 . .
C14 C12 H12A 107.8 . .
C13 C12 H12A 107.8 . .
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 . .
C17 C15 C16 110.91(18) . .
C17 C15 C8 111.73(18) . .
C16 C15 C8 110.45(17) . .
C17 C15 H15A 107.9 . .
C16 C15 H15A 107.9 . .
C8 C15 H15A 107.9 . .
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 110.08(16) . .
N1 C18 H18A 109.6 . .
C19 C18 H18A 109.6 . .
N1 C18 H18B 109.6 . .
C19 C18 H18B 109.6 . .
H18A C18 H18B 108.2 . .
N3 C19 C18 107.68(17) . .
N3 C19 H19A 110.2 . .
C18 C19 H19A 110.2 . .
N3 C19 H19B 110.2 . .
C18 C19 H19B 110.2 . .
H19A C19 H19B 108.5 . .
C25 C20 C21 121.04(17) . .
C25 C20 S2 116.06(15) . .
C21 C20 S2 122.63(15) . .
C22 C21 C20 116.77(18) . .
C22 C21 C26 117.44(18) . .
C20 C21 C26 125.79(17) . .
C23 C22 C21 123.44(19) . .
C23 C22 H22A 118.3 . .
C21 C22 H22A 118.3 . .
C24 C23 C22 117.70(18) . .
C24 C23 C29 122.82(19) . .
C22 C23 C29 119.48(19) . .
C23 C24 C25 122.34(19) . .
C23 C24 H24A 118.8 . .
C25 C24 H24A 118.8 . .
C24 C25 C20 118.15(19) . .
C24 C25 C32 116.52(19) . .
C20 C25 C32 125.27(18) . .
C21 C26 C27 111.40(18) . .
C21 C26 C28 111.83(17) . .
C27 C26 C28 110.0(2) . .
C21 C26 H26A 107.8 . .
C27 C26 H26A 107.8 . .
C28 C26 H26A 107.8 . .
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 . .
C31 C29 C23 114.10(18) . .
C31 C29 C30 109.82(19) . .
C23 C29 C30 109.39(18) . .
C31 C29 H29A 107.8 . .
C23 C29 H29A 107.8 . .
C30 C29 H29A 107.8 . .
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 . .
C33 C32 C25 112.8(2) . .
C33 C32 C34 111.8(2) . .
C25 C32 C34 109.15(19) . .
C33 C32 H32A 107.6 . .
C25 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 110.55(16) . .
N1 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
N1 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
N4 C36 C35 106.04(16) . .
N4 C36 H36A 110.5 . .
C35 C36 H36A 110.5 . .
N4 C36 H36B 110.5 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
C42 C37 C38 120.53(18) . .
C42 C37 S3 116.81(14) . .
C38 C37 S3 122.64(15) . .
C39 C38 C37 117.72(19) . .
C39 C38 C43 116.96(19) . .
C37 C38 C43 125.32(19) . .
C40 C39 C38 123.08(19) . .
C40 C39 H39A 118.5 . .
C38 C39 H39A 118.5 . .
C39 C40 C41 117.79(19) . .
C39 C40 C46 122.45(18) . .
C41 C40 C46 119.60(19) . .
C40 C41 C42 122.77(19) . .
C40 C41 H41A 118.6 . .
C42 C41 H41A 118.6 . .
C41 C42 C37 117.82(18) . .
C41 C42 C49 116.75(18) . .
C37 C42 C49 125.40(17) . .
C45 C43 C38 110.2(2) . .
C45 C43 C44 111.9(3) . .
C38 C43 C44 111.4(2) . .
C45 C43 H43A 107.7 . .
C38 C43 H43A 107.7 . .
C44 C43 H43A 107.7 . .
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 . .
C40 C46 C48 113.46(19) . .
C40 C46 C47 108.83(18) . .
C48 C46 C47 111.37(19) . .
C40 C46 H46A 107.6 . .
C48 C46 H46A 107.6 . .
C47 C46 H46A 107.6 . .
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 . .
C50 C49 C42 111.26(16) . .
C50 C49 C51 110.30(17) . .
C42 C49 C51 110.28(16) . .
C50 C49 H49A 108.3 . .
C42 C49 H49A 108.3 . .
C51 C49 H49A 108.3 . .
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 . .
N1A C1A C2A 179.1(3) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.0092(17) .
Co1 N4 2.0118(16) .
Co1 N2 2.0239(17) .
Co1 O7 2.1803(14) .
Co1 N1 2.1865(17) .
S1 O2 1.4458(15) .
S1 O1 1.4630(14) .
S1 N2 1.5837(17) .
S1 C3 1.804(2) .
S2 O3 1.4553(15) .
S2 O4 1.4611(15) .
S2 N3 1.5695(17) .
S2 C20 1.8007(19) .
S2 Na1 2.9880(9) .
S3 O6 1.4554(14) .
S3 O5 1.4623(13) .
S3 N4 1.5723(16) .
S3 C37 1.7960(19) .
S3 Na1 2.9479(9) 2_666
Na1 O5 2.3591(15) .
Na1 O7 2.4291(15) 2_666
Na1 O5 2.4499(15) 2_666
Na1 O6 2.4560(16) 2_666
Na1 O4 2.5008(16) .
Na1 O3 2.5047(16) .
Na1 Na1 3.5747(15) 2_666
O7 H2O7 0.83(3) .
O7 H1O7 0.90(3) .
N1 C1 1.477(3) .
N1 C35 1.482(3) .
N1 C18 1.486(3) .
N2 C2 1.479(2) .
N3 C19 1.479(3) .
N4 C36 1.471(2) .
C1 C2 1.517(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.414(3) .
C3 C8 1.420(3) .
C4 C5 1.398(3) .
C4 C9 1.533(3) .
C5 C6 1.384(3) .
C5 H5A 0.9500 .
C6 C7 1.391(3) .
C6 C12 1.516(3) .
C7 C8 1.393(3) .
C7 H7A 0.9500 .
C8 C15 1.537(3) .
C9 C10 1.525(3) .
C9 C11 1.531(3) .
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 1.529(3) .
C12 C13 1.534(3) .
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 1.532(3) .
C15 C16 1.534(3) .
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 1.522(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C25 1.410(3) .
C20 C21 1.419(3) .
C21 C22 1.395(3) .
C21 C26 1.525(3) .
C22 C23 1.391(3) .
C22 H22A 0.9500 .
C23 C24 1.384(3) .
C23 C29 1.522(3) .
C24 C25 1.397(3) .
C24 H24A 0.9500 .
C25 C32 1.529(3) .
C26 C27 1.528(3) .
C26 C28 1.531(3) .
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 C31 1.522(3) .
C29 C30 1.529(3) .
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 1.517(4) .
C32 C34 1.538(4) .
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(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.417(3) .
C37 C38 1.417(3) .
C38 C39 1.393(3) .
C38 C43 1.535(3) .
C39 C40 1.383(3) .
C39 H39A 0.9500 .
C40 C41 1.387(3) .
C40 C46 1.520(3) .
C41 C42 1.396(3) .
C41 H41A 0.9500 .
C42 C49 1.533(3) .
C43 C45 1.535(4) .
C43 C44 1.536(4) .
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 1.530(3) .
C46 C47 1.534(3) .
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 C50 1.532(3) .
C49 C51 1.537(3) .
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 .
N1A C1A 1.138(4) .
C1A C2A 1.451(4) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
