##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2005-07-07
_journal_date_accepted     2005-07-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      8
_journal_page_first     m1593
_journal_page_last     m1594
_journal_paper_category     EM
_journal_coeditor_code     IS6103
_publ_contact_author_name     'Dr. Jesus  Valdes-Martinez'
_publ_contact_author_address
;Instituto de Qumica
Universidad Nacional Autonoma de Mexico
Circuito Exterior, Ciudad Universitaria
04510, Coyoacan, Cd. Mexico, D.F.
Mexico
;
_publ_contact_author_email     jvaldes@servidor.unam.mx
_publ_contact_author_fax     +52/55/5616-2217
_publ_contact_author_phone     +52/55/5622-4514
_publ_section_title
;\
mer-Bis(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-4-\
carbaldehyde
4,4-dimethylthiosemicarbazonato-κ³S,N,O)cobalt(III)
tetrafluoroborate
;
loop_
    _publ_author_name
    _publ_author_address
    "Valdés Martínez, Jesús"
;
Instituto de Química
Universidad Nacional Autónoma de México
Circuito Exterior
Ciudad Universitaria
04510 Coyoacán
Cd. México
DF
Mexico
;
    "Hernández-Ortega, Simón"
;
Instituto de Química
Universidad Nacional Autónoma de México
Circuito Exterior
Ciudad Universitaria
04510 Coyoacán
Cd. México
DF
Mexico
;
    'West, Douglas X.'
;
Department of Chemistry
Illinois State University
Normal
IL 61790-4160
USA
;
    'El-Sawaf, Ayman K.'
;
Department of Chemistry
Illinois State University
Normal
IL 61790-4160
USA
;
    'El-Bahanasawy, Ramadan M.'
;
Department of Chemistry
El-Menoufia University
Shebin El-Kom
Egypt
;
    'El-Saied, Fathy A.'
;
Department of Chemistry
El-Menoufia University
Shebin El-Kom
Egypt
;
data_I
_chemical_name_systematic
;
mer-Bis(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-4-carbaldehyde
4,4-dimethylthiosemicarbazonato-κ³S,N,O)cobalt(III) tetrafluoroborate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C30 H36 Co N10 O2 S2 +, B F4 -'
_chemical_formula_sum     'C30 H36 B Co F4 N10 O2 S2'
_chemical_formula_iupac     '[Co (C15 H18 N5 O S)2] B F4'
_chemical_formula_weight     778.55
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     15.1182(10)
_cell_length_b     14.0027(9)
_cell_length_c     17.3551(12)
_cell_angle_alpha     90.00
_cell_angle_beta     107.173(2)
_cell_angle_gamma     90.00
_cell_volume     3510.2(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5009
_cell_measurement_theta_min     2.44
_cell_measurement_theta_max     31.33
_cell_measurement_temperature     291(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     Black
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.473
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1608
_exptl_absorpt_coefficient_mu     0.674
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX AXS CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     28284
_diffrn_reflns_av_R_equivalents     0.0502
_diffrn_reflns_av_sigmaI/netI     0.0504
_diffrn_reflns_theta_min     2.03
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     6188
_reflns_number_gt     4433
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0581
_refine_ls_R_factor_gt     0.0432
_refine_ls_wR_factor_gt     0.1048
_refine_ls_wR_factor_ref     0.1089
_refine_ls_goodness_of_fit_ref     0.940
_refine_ls_restrained_S_all     0.940
_refine_ls_number_reflns     6188
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.06P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.027
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.457
_refine_diff_density_min     -0.362
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    B B 0.0013 0.0007 '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'
    F F 0.0171 0.0103 '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'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT-Plus (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'enCIFer (Allen et al., 2004)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Co1 0.43841(3) 0.10148(3) 0.22064(2) 0.03628(13) Uani d . 1 . . Co
    S1 0.56205(5) 0.16648(5) 0.20108(5) 0.0455(2) Uani d . 1 . . S
    S2 0.52040(5) 0.02934(5) 0.33077(4) 0.0439(2) Uani d . 1 . . S
    O1 0.32064(13) 0.05412(14) 0.23651(12) 0.0490(5) Uani d . 1 . . O
    O2 0.35866(14) 0.15583(14) 0.11711(12) 0.0485(5) Uani d . 1 . . O
    N1 0.20067(17) -0.15548(17) 0.18003(16) 0.0517(7) Uani d . 1 . . N
    N2 0.21417(17) -0.06734(18) 0.21944(16) 0.0520(7) Uani d . 1 . . N
    N3 0.46007(15) -0.00442(16) 0.15810(13) 0.0374(6) Uani d . 1 . . N
    N4 0.53510(16) -0.00484(17) 0.12679(14) 0.0421(6) Uani d . 1 . . N
    N5 0.65500(17) 0.08142(19) 0.10928(16) 0.0539(7) Uani d . 1 . . N
    N6 0.23494(17) 0.36606(17) 0.07462(15) 0.0478(6) Uani d . 1 . . N
    N7 0.26561(17) 0.27913(18) 0.05179(15) 0.0509(7) Uani d . 1 . . N
    N8 0.42885(15) 0.20606(16) 0.28940(13) 0.0370(5) Uani d . 1 . . N
    N9 0.47294(16) 0.20335(16) 0.37198(14) 0.0418(6) Uani d . 1 . . N
    N10 0.55528(18) 0.11067(18) 0.47647(15) 0.0508(7) Uani d . 1 . . N
    C3 0.29259(19) -0.0273(2) 0.20939(18) 0.0432(7) Uani d . 1 . . C
    C4 0.32944(19) -0.09433(19) 0.16616(17) 0.0403(7) Uani d . 1 . . C
    C5 0.2697(2) -0.1714(2) 0.14907(18) 0.0455(7) Uani d . 1 . . C
    C6 0.4108(2) -0.0810(2) 0.14221(17) 0.0410(7) Uani d . 1 . . C
    H6 0.4293 -0.1296 0.1139 0.049 Uiso calc R 1 . . H
    C7 0.5835(2) 0.0732(2) 0.14189(17) 0.0427(7) Uani d . 1 . . C
    C8 0.6693(2) 0.0050(3) 0.0580(2) 0.0709(11) Uani d . 1 . . C
    H8A 0.6985 -0.0480 0.0908 0.085 Uiso calc R 1 . . H
    H8B 0.7082 0.0272 0.0269 0.085 Uiso calc R 1 . . H
    H8C 0.6107 -0.0149 0.0224 0.085 Uiso calc R 1 . . H
    C9 0.7300(2) 0.1476(3) 0.1397(2) 0.0737(11) Uani d . 1 . . C
    H9A 0.7086 0.2013 0.1636 0.088 Uiso calc R 1 . . H
    H9B 0.7520 0.1692 0.0962 0.088 Uiso calc R 1 . . H
    H9C 0.7794 0.1165 0.1796 0.088 Uiso calc R 1 . . H
    C10 0.1200(2) -0.2136(3) 0.1775(3) 0.0800(12) Uani d . 1 . . C
    H10A 0.1244 -0.2736 0.1521 0.096 Uiso calc R 1 . . H
    H10B 0.0649 -0.1809 0.1472 0.096 Uiso calc R 1 . . H
    H10C 0.1175 -0.2246 0.2314 0.096 Uiso calc R 1 . . H
    C11 0.2762(2) -0.2595(2) 0.1033(2) 0.0590(9) Uani d . 1 . . C
    H11A 0.2835 -0.3139 0.1384 0.071 Uiso calc R 1 . . H
    H11B 0.3285 -0.2549 0.0829 0.071 Uiso calc R 1 . . H
    H11C 0.2207 -0.2666 0.0592 0.071 Uiso calc R 1 . . H
    C12 0.1428(2) -0.0210(2) 0.2435(2) 0.0505(8) Uani d . 1 . . C
    C13 0.1229(2) -0.0526(3) 0.3116(2) 0.0699(10) Uani d . 1 . . C
    H13 0.1572 -0.1017 0.3424 0.084 Uiso calc R 1 . . H
    C14 0.0512(3) -0.0104(4) 0.3339(3) 0.0920(15) Uani d . 1 . . C
    H14 0.0355 -0.0322 0.3787 0.110 Uiso calc R 1 . . H
    C15 0.0042(3) 0.0630(4) 0.2893(4) 0.111(2) Uani d . 1 . . C
    H15 -0.0429 0.0921 0.3052 0.133 Uiso calc R 1 . . H
    C16 0.0234(3) 0.0954(3) 0.2227(4) 0.1129(19) Uani d . 1 . . C
    H16 -0.0103 0.1457 0.1931 0.135 Uiso calc R 1 . . H
    C17 0.0946(3) 0.0523(3) 0.1988(3) 0.0840(13) Uani d . 1 . . C
    H17 0.1087 0.0734 0.1531 0.101 Uiso calc R 1 . . H
    C18 0.3227(2) 0.2365(2) 0.11899(18) 0.0435(7) Uani d . 1 . . C
    C19 0.33032(19) 0.3005(2) 0.18372(17) 0.0396(7) Uani d . 1 . . C
    C20 0.2735(2) 0.3779(2) 0.15377(19) 0.0431(7) Uani d . 1 . . C
    C21 0.38327(19) 0.2840(2) 0.26571(17) 0.0395(7) Uani d . 1 . . C
    H21 0.3849 0.3314 0.3036 0.047 Uiso calc R 1 . . H
    C22 0.51530(19) 0.1226(2) 0.39611(17) 0.0398(7) Uani d . 1 . . C
    C23 0.5442(3) 0.1839(2) 0.53160(19) 0.0691(10) Uani d . 1 . . C
    H23A 0.5854 0.2361 0.5312 0.083 Uiso calc R 1 . . H
    H23B 0.5585 0.1579 0.5851 0.083 Uiso calc R 1 . . H
    H23C 0.4815 0.2065 0.5151 0.083 Uiso calc R 1 . . H
    C24 0.6224(2) 0.0368(2) 0.50917(19) 0.0636(10) Uani d . 1 . . C
    H24A 0.6110 -0.0168 0.4730 0.076 Uiso calc R 1 . . H
    H24B 0.6172 0.0169 0.5606 0.076 Uiso calc R 1 . . H
    H24C 0.6835 0.0610 0.5156 0.076 Uiso calc R 1 . . H
    C25 0.2527(2) 0.4623(2) 0.19651(19) 0.0538(8) Uani d . 1 . . C
    H25A 0.2743 0.5189 0.1765 0.065 Uiso calc R 1 . . H
    H25B 0.2833 0.4561 0.2532 0.065 Uiso calc R 1 . . H
    H25C 0.1871 0.4667 0.1876 0.065 Uiso calc R 1 . . H
    C26 0.1628(2) 0.4207(2) 0.0187(2) 0.0635(10) Uani d . 1 . . C
    H26A 0.1087 0.3816 -0.0011 0.076 Uiso calc R 1 . . H
    H26B 0.1839 0.4412 -0.0257 0.076 Uiso calc R 1 . . H
    H26C 0.1480 0.4755 0.0457 0.076 Uiso calc R 1 . . H
    C27 0.2253(2) 0.2406(2) -0.02680(19) 0.0494(8) Uani d . 1 . . C
    C28 0.2461(2) 0.2801(3) -0.0920(2) 0.0716(11) Uani d . 1 . . C
    H28 0.2904 0.3280 -0.0847 0.086 Uiso calc R 1 . . H
    C29 0.2004(4) 0.2477(5) -0.1679(3) 0.111(2) Uani d . 1 . . C
    H29 0.2128 0.2753 -0.2123 0.133 Uiso calc R 1 . . H
    C30 0.1387(4) 0.1773(6) -0.1791(4) 0.132(3) Uani d . 1 . . C
    H30 0.1080 0.1569 -0.2311 0.159 Uiso calc R 1 . . H
    C31 0.1203(3) 0.1352(4) -0.1149(4) 0.112(2) Uani d . 1 . . C
    H31 0.0793 0.0840 -0.1231 0.135 Uiso calc R 1 . . H
    C32 0.1627(2) 0.1683(3) -0.0366(2) 0.0717(11) Uani d . 1 . . C
    H32 0.1486 0.1418 0.0075 0.086 Uiso calc R 1 . . H
    B1 0.0374(4) 0.7753(6) 0.4543(5) 0.118(2) Uani d . 1 . . B
    F1 0.0507(5) 0.8344(6) 0.5132(4) 0.098(2) Uiso d P 0.532(15) A 1 F
    F2 -0.0406(4) 0.8100(8) 0.3884(4) 0.120(3) Uiso d P 0.532(15) A 1 F
    F3 0.0182(10) 0.6933(9) 0.4773(8) 0.188(5) Uiso d P 0.532(15) A 1 F
    F4 0.0938(5) 0.7534(6) 0.3997(5) 0.103(2) Uiso d P 0.532(15) A 1 F
    F1A 0.0674(7) 0.8571(8) 0.4973(6) 0.130(4) Uiso d P 0.468(15) A 2 F
    F2A -0.0524(4) 0.7612(7) 0.4015(4) 0.095(3) Uiso d P 0.468(15) A 2 F
    F3A 0.0500(8) 0.6789(7) 0.4938(6) 0.123(4) Uiso d P 0.468(15) A 2 F
    F4A 0.1134(6) 0.7811(7) 0.4251(6) 0.111(3) Uiso d P 0.468(15) A 2 F
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 N8 . 1.921(2) y
    Co1 N3 . 1.922(2) y
    Co1 O1 . 1.9938(19) y
    Co1 O2 . 1.995(2) y
    Co1 S2 . 2.1934(8) y
    Co1 S1 . 2.1937(8) y
    S1 C7 . 1.750(3) y
    S2 C22 . 1.746(3) y
    O1 C3 . 1.258(3) y
    O2 C18 . 1.259(3) y
    N1 C5 . 1.326(4) n
    N1 N2 . 1.396(3) n
    N1 C10 . 1.456(4) n
    N2 C3 . 1.368(4) n
    N2 C12 . 1.424(4) n
    N3 C6 . 1.288(3) y
    N3 N4 . 1.395(3) y
    N4 C7 . 1.299(4) y
    N5 C7 . 1.365(4) y
    N5 C9 . 1.439(4) n
    N5 C8 . 1.448(4) n
    N6 C20 . 1.335(4) n
    N6 N7 . 1.401(3) n
    N6 C26 . 1.446(4) n
    N7 C18 . 1.366(4) n
    N7 C27 . 1.426(4) n
    N8 C21 . 1.291(3) y
    N8 N9 . 1.391(3) y
    N9 C22 . 1.306(3) y
    N10 C22 . 1.357(4) y
    N10 C24 . 1.443(4) n
    N10 C23 . 1.446(4) n
    C3 C4 . 1.415(4) n
    C4 C5 . 1.382(4) n
    C4 C6 . 1.422(4) n
    C5 C11 . 1.486(4) n
    C6 H6 . 0.9300 n
    C8 H8A . 0.9600 n
    C8 H8B . 0.9600 n
    C8 H8C . 0.9600 n
    C9 H9A . 0.9600 n
    C9 H9B . 0.9600 n
    C9 H9C . 0.9600 n
    C10 H10A . 0.9600 n
    C10 H10B . 0.9600 n
    C10 H10C . 0.9600 n
    C11 H11A . 0.9600 n
    C11 H11B . 0.9600 n
    C11 H11C . 0.9600 n
    C12 C17 . 1.361(5) n
    C12 C13 . 1.375(5) n
    C13 C14 . 1.385(5) n
    C13 H13 . 0.9300 n
    C14 C15 . 1.354(6) n
    C14 H14 . 0.9300 n
    C15 C16 . 1.350(7) n
    C15 H15 . 0.9300 n
    C16 C17 . 1.399(5) n
    C16 H16 . 0.9300 n
    C17 H17 . 0.9300 n
    C18 C19 . 1.415(4) n
    C19 C20 . 1.385(4) n
    C19 C21 . 1.431(4) n
    C20 C25 . 1.477(4) n
    C21 H21 . 0.9300 n
    C23 H23A . 0.9600 n
    C23 H23B . 0.9600 n
    C23 H23C . 0.9600 n
    C24 H24A . 0.9600 n
    C24 H24B . 0.9600 n
    C24 H24C . 0.9600 n
    C25 H25A . 0.9600 n
    C25 H25B . 0.9600 n
    C25 H25C . 0.9600 n
    C26 H26A . 0.9600 n
    C26 H26B . 0.9600 n
    C26 H26C . 0.9600 n
    C27 C32 . 1.361(5) n
    C27 C28 . 1.377(4) n
    C28 C29 . 1.371(6) n
    C28 H28 . 0.9300 n
    C29 C30 . 1.331(8) n
    C29 H29 . 0.9300 n
    C30 C31 . 1.360(8) n
    C30 H30 . 0.9300 n
    C31 C32 . 1.401(6) n
    C31 H31 . 0.9300 n
    C32 H32 . 0.9300 n
    B1 F3 . 1.277(12) n
    B1 F1 . 1.285(10) n
    B1 F1A . 1.369(12) n
    B1 F4A . 1.388(9) n
    B1 F2A . 1.410(9) n
    B1 F2 . 1.462(9) n
    B1 F4 . 1.481(9) n
    B1 F3A . 1.500(13) n
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N8 Co1 N3 . . 174.52(10) y
    N8 Co1 O1 . . 86.20(8) y
    N3 Co1 O1 . . 97.44(9) y
    N8 Co1 O2 . . 97.60(9) y
    N3 Co1 O2 . . 86.80(9) y
    O1 Co1 O2 . . 85.66(9) y
    N8 Co1 S2 . . 86.36(7) y
    N3 Co1 S2 . . 89.43(7) y
    O1 Co1 S2 . . 91.40(7) y
    O2 Co1 S2 . . 174.88(6) y
    N8 Co1 S1 . . 90.21(7) y
    N3 Co1 S1 . . 86.43(7) y
    O1 Co1 S1 . . 174.77(6) y
    O2 Co1 S1 . . 91.05(6) y
    S2 Co1 S1 . . 92.17(3) y
    C7 S1 Co1 . . 95.47(10) y
    C22 S2 Co1 . . 95.72(10) y
    C3 O1 Co1 . . 117.76(18) y
    C18 O2 Co1 . . 118.03(19) y
    C5 N1 N2 . . 109.2(2) ?
    C5 N1 C10 . . 130.2(3) ?
    N2 N1 C10 . . 120.6(3) ?
    C3 N2 N1 . . 107.9(2) ?
    C3 N2 C12 . . 127.7(3) ?
    N1 N2 C12 . . 122.2(2) ?
    C6 N3 N4 . . 113.5(2) ?
    C6 N3 Co1 . . 125.4(2) ?
    N4 N3 Co1 . . 121.13(17) ?
    C7 N4 N3 . . 113.1(2) ?
    C7 N5 C9 . . 122.4(3) ?
    C7 N5 C8 . . 118.2(3) ?
    C9 N5 C8 . . 117.2(3) ?
    C20 N6 N7 . . 108.6(2) ?
    C20 N6 C26 . . 129.7(3) ?
    N7 N6 C26 . . 121.1(2) ?
    C18 N7 N6 . . 108.4(2) ?
    C18 N7 C27 . . 129.4(3) ?
    N6 N7 C27 . . 121.0(2) ?
    C21 N8 N9 . . 113.5(2) ?
    C21 N8 Co1 . . 125.3(2) ?
    N9 N8 Co1 . . 121.20(17) ?
    C22 N9 N8 . . 113.2(2) ?
    C22 N10 C24 . . 122.7(3) ?
    C22 N10 C23 . . 119.3(3) ?
    C24 N10 C23 . . 117.0(3) ?
    O1 C3 N2 . . 122.2(3) y
    O1 C3 C4 . . 131.1(3) y
    N2 C3 C4 . . 106.7(2) ?
    C5 C4 C3 . . 107.3(3) ?
    C5 C4 C6 . . 127.4(3) ?
    C3 C4 C6 . . 125.3(3) ?
    N1 C5 C4 . . 108.9(3) ?
    N1 C5 C11 . . 122.7(3) ?
    C4 C5 C11 . . 128.4(3) ?
    N3 C6 C4 . . 122.8(3) ?
    N3 C6 H6 . . 118.6 ?
    C4 C6 H6 . . 118.6 ?
    N4 C7 N5 . . 117.1(3) ?
    N4 C7 S1 . . 123.8(2) ?
    N5 C7 S1 . . 119.2(2) ?
    N5 C8 H8A . . 109.5 ?
    N5 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    N5 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N5 C9 H9A . . 109.5 ?
    N5 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    N5 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N1 C10 H10A . . 109.5 ?
    N1 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N1 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C5 C11 H11A . . 109.5 ?
    C5 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C5 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    C17 C12 C13 . . 121.0(3) ?
    C17 C12 N2 . . 120.0(3) ?
    C13 C12 N2 . . 118.9(3) ?
    C12 C13 C14 . . 119.3(4) ?
    C12 C13 H13 . . 120.3 ?
    C14 C13 H13 . . 120.3 ?
    C15 C14 C13 . . 119.1(5) ?
    C15 C14 H14 . . 120.5 ?
    C13 C14 H14 . . 120.5 ?
    C16 C15 C14 . . 122.3(5) ?
    C16 C15 H15 . . 118.8 ?
    C14 C15 H15 . . 118.8 ?
    C15 C16 C17 . . 119.1(5) ?
    C15 C16 H16 . . 120.4 ?
    C17 C16 H16 . . 120.4 ?
    C12 C17 C16 . . 119.1(4) ?
    C12 C17 H17 . . 120.5 ?
    C16 C17 H17 . . 120.5 ?
    O2 C18 N7 . . 122.6(3) ?
    O2 C18 C19 . . 130.9(3) ?
    N7 C18 C19 . . 106.5(3) ?
    C20 C19 C18 . . 107.5(3) ?
    C20 C19 C21 . . 127.1(3) ?
    C18 C19 C21 . . 125.3(3) ?
    N6 C20 C19 . . 108.9(3) ?
    N6 C20 C25 . . 121.5(3) ?
    C19 C20 C25 . . 129.6(3) ?
    N8 C21 C19 . . 122.9(3) ?
    N8 C21 H21 . . 118.6 ?
    C19 C21 H21 . . 118.6 ?
    N9 C22 N10 . . 117.6(3) ?
    N9 C22 S2 . . 123.4(2) ?
    N10 C22 S2 . . 118.9(2) ?
    N10 C23 H23A . . 109.5 ?
    N10 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    N10 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    N10 C24 H24A . . 109.5 ?
    N10 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    N10 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C20 C25 H25A . . 109.5 ?
    C20 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    C20 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    N6 C26 H26A . . 109.5 ?
    N6 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    N6 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C32 C27 C28 . . 121.0(3) ?
    C32 C27 N7 . . 119.1(3) ?
    C28 C27 N7 . . 119.8(3) ?
    C29 C28 C27 . . 118.9(4) ?
    C29 C28 H28 . . 120.5 ?
    C27 C28 H28 . . 120.5 ?
    C30 C29 C28 . . 121.2(6) ?
    C30 C29 H29 . . 119.4 ?
    C28 C29 H29 . . 119.4 ?
    C29 C30 C31 . . 120.4(6) ?
    C29 C30 H30 . . 119.8 ?
    C31 C30 H30 . . 119.8 ?
    C30 C31 C32 . . 120.4(5) ?
    C30 C31 H31 . . 119.8 ?
    C32 C31 H31 . . 119.8 ?
    C27 C32 C31 . . 118.0(4) ?
    C27 C32 H32 . . 121.0 ?
    C31 C32 H32 . . 121.0 ?
    F3 B1 F1 . . 109.1(9) ?
    F1A B1 F4A . . 88.5(10) ?
    F1A B1 F2A . . 124.8(7) ?
    F4A B1 F2A . . 121.0(9) ?
    F3 B1 F2 . . 109.8(8) ?
    F1 B1 F2 . . 108.0(6) ?
    F3 B1 F4 . . 103.9(9) ?
    F1 B1 F4 . . 131.2(9) ?
    F2 B1 F4 . . 93.0(6) ?
    F1A B1 F3A . . 121.8(8) ?
    F4A B1 F3A . . 102.2(6) ?
    F2A B1 F3A . . 98.0(8) ?
