#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/17/7011727.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_7011727
loop_
_publ_author_name
'Uehara, Kazuhiro'
'Hikichi, Shiro'
'Akita, Munetaka'
_publ_section_title
;
 Highly labile cationic tris-acetonitrile complexes, [TpRM(NCMe)3]OTf
 (M = Ni, Co; TpR: hydrotrispyrazolylborato, R = Ph, Me and iPr2):
 versatile precursors for TpR-containing nickel and cobalt complexes
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3529
_journal_paper_doi               10.1039/b203377c
_journal_year                    2002
_chemical_formula_sum            'C88 H84 B2 Cl4 Co2 F6 N18 O6 S2'
_chemical_formula_weight         1949.16
_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             'Wed Jun 26 23:59:25 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                107.849(7)
_cell_angle_beta                 91.345(4)
_cell_angle_gamma                112.990(5)
_cell_formula_units_Z            1
_cell_length_a                   14.567(2)
_cell_length_b                   14.869(2)
_cell_length_c                   12.118(1)
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2269.0(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16317
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            'red purple'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6159
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                6159
_reflns_number_total             9153
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b203377c.txt
_cod_data_source_block           compound_7
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C88 H84 B2 Cl4 Co2 F6 N18 O6 S2 '
_cod_database_code               7011727
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(1) Co 0.78074(4) 0.11008(4) 0.34961(4) 0.0226(1) Uani 1.00 d . . .
S(1) S 0.74050(9) 0.48245(8) 0.5160(1) 0.0387(3) Uani 1.00 d . . .
F(1) F 0.7819(4) 0.6075(3) 0.3958(4) 0.102(2) Uani 1.00 d . . .
F(2) F 0.6866(4) 0.6321(3) 0.5245(3) 0.090(1) Uani 1.00 d . . .
F(3) F 0.6276(4) 0.5009(4) 0.3619(4) 0.111(2) Uani 1.00 d . . .
O(1) O 0.7588(3) 0.4087(2) 0.4196(3) 0.0474(8) Uani 1.00 d . . .
O(2) O 0.8292(3) 0.5584(3) 0.5972(3) 0.0555(10) Uani 1.00 d . . .
O(3) O 0.6548(3) 0.4388(3) 0.5670(4) 0.069(1) Uani 1.00 d . . .
N(11) N 0.8362(3) 0.0885(2) 0.5005(3) 0.0259(7) Uani 1.00 d . . .
N(12) N 0.8387(3) -0.0077(2) 0.4758(3) 0.0275(7) Uani 1.00 d . . .
N(21) N 0.6523(2) -0.0180(2) 0.3488(3) 0.0255(7) Uani 1.00 d . . .
N(22) N 0.6689(3) -0.1031(2) 0.3501(3) 0.0277(7) Uani 1.00 d . . .
N(31) N 0.8511(2) 0.0255(2) 0.2498(3) 0.0234(7) Uani 1.00 d . . .
N(32) N 0.8262(3) -0.0707(2) 0.2567(3) 0.0250(7) Uani 1.00 d . . .
N(41) N 0.7235(3) 0.2230(2) 0.2054(3) 0.0281(7) Uani 1.00 d . . .
N(42) N 0.7125(3) 0.1283(2) 0.2101(3) 0.0264(7) Uani 1.00 d . . .
N(51) N 0.8807(3) 0.2690(2) 0.4173(3) 0.0280(7) Uani 1.00 d . . .
C(11) C 0.8834(3) 0.1443(3) 0.6112(3) 0.0252(8) Uani 1.00 d . . .
C(12) C 0.9201(3) 0.0863(3) 0.6571(4) 0.0310(9) Uani 1.00 d . . .
C(13) C 0.8892(3) -0.0097(3) 0.5696(3) 0.0274(8) Uani 1.00 d . . .
C(14) C 0.9027(3) -0.1029(3) 0.5734(4) 0.0349(9) Uani 1.00 d . . .
C(21) C 0.5519(3) -0.0472(3) 0.3427(3) 0.0255(8) Uani 1.00 d . . .
C(22) C 0.5050(3) -0.1507(3) 0.3365(4) 0.0312(9) Uani 1.00 d . . .
C(23) C 0.5806(3) -0.1831(3) 0.3419(4) 0.0300(9) Uani 1.00 d . . .
C(24) C 0.5724(4) -0.2865(3) 0.3422(5) 0.043(1) Uani 1.00 d . . .
C(31) C 0.8905(3) 0.0259(3) 0.1498(3) 0.0264(8) Uani 1.00 d . . .
C(32) C 0.8906(3) -0.0711(3) 0.0933(4) 0.0313(9) Uani 1.00 d . . .
C(33) C 0.8490(3) -0.1305(3) 0.1618(4) 0.0312(9) Uani 1.00 d . . .
C(34) C 0.8264(4) -0.2419(3) 0.1425(4) 0.039(1) Uani 1.00 d . . .
C(41) C 0.6798(3) 0.2143(3) 0.1012(4) 0.0297(9) Uani 1.00 d . . .
C(42) C 0.6389(3) 0.1094(3) 0.0345(4) 0.0313(9) Uani 1.00 d . . .
C(43) C 0.6607(3) 0.0594(3) 0.1045(3) 0.0266(8) Uani 1.00 d . . .
C(44) C 0.6346(3) -0.0547(3) 0.0687(4) 0.0350(9) Uani 1.00 d . . .
C(51) C 0.9297(3) 0.3555(3) 0.4664(3) 0.0275(8) Uani 1.00 d . . .
C(52) C 0.9903(3) 0.4641(3) 0.5373(3) 0.0292(9) Uani 1.00 d . . .
C(61) C 0.7063(5) 0.5601(5) 0.4466(5) 0.063(2) Uani 1.00 d . . .
C(101) C 0.8818(3) 0.2456(3) 0.6736(3) 0.0268(8) Uani 1.00 d . . .
C(102) C 0.9643(3) 0.3255(3) 0.7559(4) 0.0355(10) Uani 1.00 d . . .
C(103) C 0.9582(4) 0.4160(3) 0.8229(4) 0.042(1) Uani 1.00 d . . .
C(104) C 0.8700(4) 0.4284(3) 0.8088(4) 0.043(1) Uani 1.00 d . . .
C(105) C 0.7890(4) 0.3515(4) 0.7252(4) 0.043(1) Uani 1.00 d . . .
C(106) C 0.7950(3) 0.2603(3) 0.6592(4) 0.0340(9) Uani 1.00 d . . .
C(201) C 0.5028(3) 0.0221(3) 0.3395(3) 0.0283(8) Uani 1.00 d . . .
C(202) C 0.4000(3) -0.0211(3) 0.2970(4) 0.0364(10) Uani 1.00 d . . .
C(203) C 0.3503(4) 0.0411(4) 0.2946(5) 0.045(1) Uani 1.00 d . . .
C(204) C 0.4033(4) 0.1481(4) 0.3341(5) 0.051(1) Uani 1.00 d . . .
C(205) C 0.5053(4) 0.1926(3) 0.3779(4) 0.043(1) Uani 1.00 d . . .
C(206) C 0.5540(3) 0.1300(3) 0.3814(4) 0.0358(10) Uani 1.00 d . . .
C(301) C 0.9209(3) 0.1168(3) 0.1131(3) 0.0274(8) Uani 1.00 d . . .
C(302) C 0.8784(3) 0.1083(3) 0.0034(3) 0.0325(9) Uani 1.00 d . . .
C(303) C 0.9029(4) 0.1955(4) -0.0286(4) 0.038(1) Uani 1.00 d . . .
C(304) C 0.9701(4) 0.2916(3) 0.0459(4) 0.045(1) Uani 1.00 d . . .
C(305) C 1.0155(4) 0.3020(3) 0.1549(4) 0.045(1) Uani 1.00 d . . .
C(306) C 0.9908(3) 0.2152(3) 0.1879(4) 0.0340(9) Uani 1.00 d . . .
C(401) C 0.6846(3) 0.3044(3) 0.0714(4) 0.0307(9) Uani 1.00 d . . .
C(402) C 0.6231(4) 0.2887(3) -0.0288(4) 0.040(1) Uani 1.00 d . . .
C(403) C 0.6274(4) 0.3721(4) -0.0592(4) 0.046(1) Uani 1.00 d . . .
C(404) C 0.6919(4) 0.4719(3) 0.0084(5) 0.047(1) Uani 1.00 d . . .
C(405) C 0.7546(4) 0.4879(3) 0.1061(5) 0.054(1) Uani 1.00 d . . .
C(406) C 0.7505(4) 0.4039(3) 0.1374(4) 0.048(1) Uani 1.00 d . . .
B(1) B 0.7775(4) -0.0964(3) 0.3608(4) 0.0272(9) Uani 1.00 d . . .
H(0) H 0.749(3) 0.278(3) 0.273(4) 0.0346(2) Uiso 1.00 calc . . .
H(1) H 0.9586 0.1087 0.7334 0.0361 Uiso 1.00 calc . . .
H(2) H 0.9331 -0.1266 0.5077 0.0349 Uiso 1.00 calc . . .
H(3) H 0.8381 -0.1571 0.5698 0.0349 Uiso 1.00 calc . . .
H(4) H 0.9456 -0.0852 0.6452 0.0349 Uiso 1.00 calc . . .
H(5) H 1.0260 0.3183 0.7650 0.0433 Uiso 1.00 calc . . .
H(6) H 1.0149 0.4704 0.8801 0.0504 Uiso 1.00 calc . . .
H(7) H 0.8655 0.4899 0.8581 0.0508 Uiso 1.00 calc . . .
H(8) H 0.7291 0.3623 0.7120 0.0515 Uiso 1.00 calc . . .
H(9) H 0.7372 0.2055 0.6033 0.0405 Uiso 1.00 calc . . .
H(10) H 0.4335 -0.1910 0.3290 0.0377 Uiso 1.00 calc . . .
H(11) H 0.5044 -0.3278 0.3488 0.0428 Uiso 1.00 calc . . .
H(12) H 0.6181 -0.2766 0.4076 0.0428 Uiso 1.00 calc . . .
H(13) H 0.5892 -0.3216 0.2703 0.0428 Uiso 1.00 calc . . .
H(14) H 0.3631 -0.0963 0.2690 0.0454 Uiso 1.00 calc . . .
H(15) H 0.2777 0.0099 0.2664 0.0541 Uiso 1.00 calc . . .
H(16) H 0.3700 0.1922 0.3306 0.0605 Uiso 1.00 calc . . .
H(17) H 0.5419 0.2675 0.4056 0.0525 Uiso 1.00 calc . . .
H(18) H 0.6249 0.1610 0.4143 0.0423 Uiso 1.00 calc . . .
H(19) H 0.9146 -0.0911 0.0208 0.0377 Uiso 1.00 calc . . .
H(20) H 0.7549 -0.2832 0.1197 0.0390 Uiso 1.00 calc . . .
H(21) H 0.8492 -0.2479 0.2138 0.0390 Uiso 1.00 calc . . .
H(22) H 0.8608 -0.2661 0.0814 0.0390 Uiso 1.00 calc . . .
H(23) H 0.8324 0.0414 -0.0497 0.0389 Uiso 1.00 calc . . .
H(24) H 0.8729 0.1884 -0.1037 0.0452 Uiso 1.00 calc . . .
H(25) H 0.9856 0.3516 0.0228 0.0528 Uiso 1.00 calc . . .
H(26) H 1.0627 0.3690 0.2065 0.0534 Uiso 1.00 calc . . .
H(27) H 1.0220 0.2216 0.2627 0.0400 Uiso 1.00 calc . . .
H(28) H 0.6027 0.0781 -0.0442 0.0387 Uiso 1.00 calc . . .
H(29) H 0.5936 -0.0839 0.1207 0.0428 Uiso 1.00 calc . . .
H(30) H 0.5978 -0.0904 -0.0092 0.0428 Uiso 1.00 calc . . .
H(31) H 0.6944 -0.0663 0.0721 0.0428 Uiso 1.00 calc . . .
H(32) H 0.5779 0.2183 -0.0777 0.0468 Uiso 1.00 calc . . .
H(33) H 0.5840 0.3607 -0.1284 0.0537 Uiso 1.00 calc . . .
H(34) H 0.6932 0.5294 -0.0120 0.0531 Uiso 1.00 calc . . .
H(35) H 0.8016 0.5570 0.1515 0.0633 Uiso 1.00 calc . . .
H(36) H 0.7934 0.4165 0.2072 0.0572 Uiso 1.00 calc . . .
H(37) H 0.9553 0.4859 0.5988 0.0374 Uiso 1.00 calc . . .
H(38) H 1.0536 0.4722 0.5721 0.0374 Uiso 1.00 calc . . .
H(41) H 0.7762 -0.1611 0.3622 0.0326 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
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(11) Co(1) N(21) 82.3(1) . . . yes
N(11) Co(1) N(31) 88.6(1) . . . yes
N(11) Co(1) N(42) 173.9(1) . . . yes
N(11) Co(1) N(51) 89.6(1) . . . yes
N(21) Co(1) N(31) 95.8(1) . . . yes
N(21) Co(1) N(42) 93.2(1) . . . yes
N(21) Co(1) N(51) 152.7(1) . . . yes
N(31) Co(1) N(42) 96.1(1) . . . yes
N(31) Co(1) N(51) 110.1(1) . . . yes
N(42) Co(1) N(51) 92.6(1) . . . yes
O(1) S(1) O(2) 114.1(2) . . . yes
O(1) S(1) O(3) 115.2(2) . . . yes
O(1) S(1) C(61) 103.7(3) . . . yes
O(2) S(1) O(3) 115.4(2) . . . yes
O(2) S(1) C(61) 102.2(3) . . . yes
O(3) S(1) C(61) 103.7(3) . . . yes
Co(1) N(11) N(12) 113.3(2) . . . yes
Co(1) N(11) C(11) 139.5(3) . . . yes
N(12) N(11) C(11) 106.4(4) . . . yes
N(11) N(12) C(13) 110.0(3) . . . yes
N(11) N(12) B(1) 119.6(4) . . . yes
C(13) N(12) B(1) 129.9(4) . . . yes
Co(1) N(21) N(22) 115.1(3) . . . yes
Co(1) N(21) C(21) 138.9(3) . . . yes
N(22) N(21) C(21) 105.9(3) . . . yes
N(21) N(22) C(23) 110.1(4) . . . yes
N(21) N(22) B(1) 120.3(3) . . . yes
C(23) N(22) B(1) 129.6(4) . . . yes
Co(1) N(31) N(32) 115.6(2) . . . yes
Co(1) N(31) C(31) 133.2(3) . . . yes
N(32) N(31) C(31) 107.1(3) . . . yes
N(31) N(32) C(33) 109.7(3) . . . yes
N(31) N(32) B(1) 119.6(3) . . . yes
C(33) N(32) B(1) 130.7(4) . . . yes
N(42) N(41) C(41) 112.0(3) . . . yes
Co(1) N(42) N(41) 123.8(2) . . . yes
Co(1) N(42) C(43) 130.9(3) . . . yes
N(41) N(42) C(43) 104.9(4) . . . yes
Co(1) N(51) C(51) 171.5(3) . . . yes
N(11) C(11) C(12) 110.0(3) . . . yes
N(11) C(11) C(101) 121.4(4) . . . yes
C(12) C(11) C(101) 128.2(3) . . . yes
C(11) C(12) C(13) 105.8(4) . . . yes
N(12) C(13) C(12) 107.8(4) . . . yes
N(12) C(13) C(14) 123.6(3) . . . yes
C(12) C(13) C(14) 128.6(4) . . . yes
N(21) C(21) C(22) 109.6(4) . . . yes
N(21) C(21) C(201) 123.1(3) . . . yes
C(22) C(21) C(201) 127.3(4) . . . yes
C(21) C(22) C(23) 106.4(4) . . . yes
N(22) C(23) C(22) 107.9(4) . . . yes
N(22) C(23) C(24) 123.5(4) . . . yes
C(22) C(23) C(24) 128.6(4) . . . yes
N(31) C(31) C(32) 109.1(4) . . . yes
N(31) C(31) C(301) 121.1(4) . . . yes
C(32) C(31) C(301) 129.7(4) . . . yes
C(31) C(32) C(33) 106.2(4) . . . yes
N(32) C(33) C(32) 107.9(4) . . . yes
N(32) C(33) C(34) 122.1(4) . . . yes
C(32) C(33) C(34) 130.0(4) . . . yes
N(41) C(41) C(42) 106.1(4) . . . yes
N(41) C(41) C(401) 122.9(3) . . . yes
C(42) C(41) C(401) 130.8(4) . . . yes
C(41) C(42) C(43) 106.4(4) . . . yes
N(42) C(43) C(42) 110.6(4) . . . yes
N(42) C(43) C(44) 123.4(4) . . . yes
C(42) C(43) C(44) 126.0(3) . . . yes
N(51) C(51) C(52) 175.6(5) . . . yes
C(51) C(52) C(52) 111.6(4) . . 2_766 yes
S(1) C(61) F(1) 110.2(6) . . . yes
S(1) C(61) F(2) 111.1(5) . . . yes
S(1) C(61) F(3) 111.0(5) . . . yes
F(1) C(61) F(2) 108.3(5) . . . yes
F(1) C(61) F(3) 106.2(5) . . . yes
F(2) C(61) F(3) 109.8(7) . . . yes
C(11) C(101) C(102) 121.1(4) . . . yes
C(11) C(101) C(106) 120.3(3) . . . yes
C(102) C(101) C(106) 118.4(4) . . . yes
C(101) C(102) C(103) 120.7(5) . . . yes
C(102) C(103) C(104) 120.0(4) . . . yes
C(103) C(104) C(105) 119.9(5) . . . yes
C(104) C(105) C(106) 119.9(5) . . . yes
C(101) C(106) C(105) 121.1(3) . . . yes
C(21) C(201) C(202) 119.2(4) . . . yes
C(21) C(201) C(206) 123.0(4) . . . yes
C(202) C(201) C(206) 117.8(5) . . . yes
C(201) C(202) C(203) 121.1(4) . . . yes
C(202) C(203) C(204) 120.0(5) . . . yes
C(203) C(204) C(205) 119.8(6) . . . yes
C(204) C(205) C(206) 119.8(4) . . . yes
C(201) C(206) C(205) 121.4(4) . . . yes
C(31) C(301) C(302) 120.4(3) . . . yes
C(31) C(301) C(306) 121.1(4) . . . yes
C(302) C(301) C(306) 118.5(4) . . . yes
C(301) C(302) C(303) 120.4(3) . . . yes
C(302) C(303) C(304) 120.7(5) . . . yes
C(303) C(304) C(305) 120.1(5) . . . yes
C(304) C(305) C(306) 119.5(3) . . . yes
C(301) C(306) C(305) 120.8(4) . . . yes
C(41) C(401) C(402) 119.4(3) . . . yes
C(41) C(401) C(406) 121.8(4) . . . yes
C(402) C(401) C(406) 118.7(5) . . . yes
C(401) C(402) C(403) 120.4(4) . . . yes
C(402) C(403) C(404) 120.8(5) . . . yes
C(403) C(404) C(405) 119.2(5) . . . yes
C(404) C(405) C(406) 120.2(4) . . . yes
C(401) C(406) C(405) 120.7(5) . . . yes
N(12) B(1) N(22) 107.7(4) . . . yes
N(12) B(1) N(32) 108.9(3) . . . yes
N(22) B(1) N(32) 109.7(4) . . . yes
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(1) N(11) 2.143(4) . . yes
Co(1) N(21) 2.081(3) . . yes
Co(1) N(31) 2.056(4) . . yes
Co(1) N(42) 2.082(4) . . yes
Co(1) N(51) 2.108(3) . . yes
S(1) O(1) 1.447(4) . . yes
S(1) O(2) 1.426(3) . . yes
S(1) O(3) 1.418(5) . . yes
S(1) C(61) 1.821(8) . . yes
F(1) C(61) 1.334(8) . . yes
F(2) C(61) 1.325(8) . . yes
F(3) C(61) 1.321(7) . . yes
N(11) N(12) 1.384(5) . . yes
N(11) C(11) 1.338(4) . . yes
N(12) C(13) 1.353(6) . . yes
N(12) B(1) 1.541(4) . . yes
N(21) N(22) 1.383(6) . . yes
N(21) C(21) 1.346(5) . . yes
N(22) C(23) 1.343(5) . . yes
N(22) B(1) 1.546(7) . . yes
N(31) N(32) 1.362(5) . . yes
N(31) C(31) 1.353(5) . . yes
N(32) C(33) 1.358(5) . . yes
N(32) B(1) 1.539(6) . . yes
N(41) N(42) 1.373(5) . . yes
N(41) C(41) 1.347(6) . . yes
N(42) C(43) 1.343(4) . . yes
N(51) C(51) 1.145(4) . . yes
C(11) C(12) 1.406(7) . . yes
C(11) C(101) 1.473(6) . . yes
C(12) C(13) 1.382(5) . . yes
C(13) C(14) 1.488(7) . . yes
C(21) C(22) 1.395(6) . . yes
C(21) C(201) 1.475(7) . . yes
C(22) C(23) 1.370(7) . . yes
C(23) C(24) 1.497(7) . . yes
C(31) C(32) 1.396(6) . . yes
C(31) C(301) 1.459(7) . . yes
C(32) C(33) 1.375(7) . . yes
C(33) C(34) 1.497(6) . . yes
C(41) C(42) 1.386(5) . . yes
C(41) C(401) 1.467(7) . . yes
C(42) C(43) 1.390(7) . . yes
C(43) C(44) 1.500(6) . . yes
C(51) C(52) 1.458(4) . . yes
C(52) C(52) 1.549(9) . 2_766 yes
C(101) C(102) 1.398(5) . . yes
C(101) C(106) 1.381(7) . . yes
C(102) C(103) 1.380(7) . . yes
C(103) C(104) 1.381(9) . . yes
C(104) C(105) 1.381(6) . . yes
C(105) C(106) 1.384(7) . . yes
C(201) C(202) 1.389(6) . . yes
C(201) C(206) 1.392(6) . . yes
C(202) C(203) 1.385(9) . . yes
C(203) C(204) 1.382(7) . . yes
C(204) C(205) 1.381(7) . . yes
C(205) C(206) 1.382(9) . . yes
C(301) C(302) 1.401(6) . . yes
C(301) C(306) 1.407(4) . . yes
C(302) C(303) 1.383(7) . . yes
C(303) C(304) 1.375(5) . . yes
C(304) C(305) 1.400(8) . . yes
C(305) C(306) 1.385(7) . . yes
C(401) C(402) 1.395(7) . . yes
C(401) C(406) 1.370(5) . . yes
C(402) C(403) 1.377(8) . . yes
C(403) C(404) 1.373(6) . . yes
C(404) C(405) 1.378(8) . . yes
C(405) C(406) 1.393(8) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(405) 3.347(6) . . ?
F(1) C(406) 3.496(6) . . ?
F(2) C(24) 3.486(8) . 1_565 ?
F(3) C(406) 3.539(8) . . ?
O(1) C(51) 2.983(7) . . ?
O(1) N(41) 3.010(4) . . ?
O(1) N(51) 3.214(6) . . ?
O(1) C(52) 3.313(6) . . ?
O(1) C(52) 3.334(5) . 2_766 ?
O(1) C(406) 3.397(6) . . ?
O(2) C(52) 3.166(7) . . ?
O(2) C(52) 3.199(6) . 2_766 ?
O(2) C(305) 3.262(5) . 2_766 ?
O(2) C(51) 3.433(6) . 2_766 ?
O(2) C(306) 3.521(4) . 2_766 ?
O(3) C(205) 3.434(5) . . ?
O(3) C(105) 3.539(8) . . ?
C(22) C(206) 3.496(7) . 2_656 ?
C(105) C(403) 3.582(8) . 1_556 ?
