# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_110507
_database_code_depnum_ccdc_archive 'CCDC 904067'
_audit_update_record             
;
2012-10-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
#TrackingRef '110507x.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Co N6 O2, 2(B F4), H2 O, C H4 O'
_chemical_formula_sum            'C33 H32 B2 Co F8 N6 O4'
_chemical_formula_weight         809.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8542(4)
_cell_length_b                   12.5098(7)
_cell_length_c                   15.4307(7)
_cell_angle_alpha                88.6420(10)
_cell_angle_beta                 89.4900(10)
_cell_angle_gamma                84.7250(10)
_cell_volume                     1701.42(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    19292
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.942

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27718
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_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_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7786
_reflns_number_gt                6440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0777P)²+1.4376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7786
_refine_ls_number_parameters     497
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50438(4) 0.21768(3) 0.25995(2) 0.01823(12) Uani 1 1 d . . .
F1 F 0.8181(2) 0.38408(17) 0.47578(12) 0.0396(5) Uani 1 1 d . . .
F2 F 0.9154(2) 0.21113(17) 0.47342(14) 0.0454(5) Uani 1 1 d . . .
F3 F 1.0661(2) 0.3414(2) 0.43763(15) 0.0575(6) Uani 1 1 d . . .
F4 F 0.9908(2) 0.32088(18) 0.57779(12) 0.0442(5) Uani 1 1 d . . .
F5 F 1.1954(4) 0.2391(3) 0.8553(2) 0.0397(4) Uani 0.60 1 d PU A 1
F6 F 1.0512(4) 0.1223(3) 0.9280(2) 0.0397(4) Uani 0.60 1 d PU A 1
F7 F 0.9815(4) 0.1911(3) 0.7926(2) 0.0397(4) Uani 0.60 1 d PU A 1
F8 F 0.9645(4) 0.2977(3) 0.9087(2) 0.0397(4) Uani 0.60 1 d PU A 1
F9 F 1.1324(6) 0.2692(5) 0.9648(4) 0.0479(7) Uani 0.40 1 d PU A 2
F10 F 1.1117(6) 0.1104(5) 0.8971(4) 0.0479(7) Uani 0.40 1 d PU A 2
F11 F 1.1523(6) 0.2653(5) 0.8206(4) 0.0479(7) Uani 0.40 1 d PU A 2
F12 F 0.9208(6) 0.2491(5) 0.8875(4) 0.0479(7) Uani 0.40 1 d PU A 2
O1 O 0.4267(2) 0.32034(17) 0.63892(12) 0.0264(4) Uani 1 1 d . . .
O2 O 0.5056(2) 0.12405(17) -0.11973(12) 0.0262(4) Uani 1 1 d . . .
O3 O 0.8222(5) 0.1324(4) 0.6416(3) 0.0842(11) Uani 1 1 d D . .
H1O H 0.844(8) 0.167(5) 0.592(3) 0.126 Uiso 1 1 d D . .
H2O H 0.865(8) 0.142(6) 0.693(2) 0.126 Uiso 1 1 d D . .
O1M O 0.3782(7) 0.3812(5) -0.0417(4) 0.0671(11) Uani 0.60 1 d P B 1
H1M H 0.3157 0.3376 -0.0267 0.101 Uiso 0.60 1 calc PR B 1
C1M C 0.3003(13) 0.4820(7) -0.0614(7) 0.0671(11) Uani 0.60 1 d P B 1
H1M1 H 0.1961 0.4836 -0.0392 0.101 Uiso 0.60 1 calc PR B 1
H1M2 H 0.2985 0.4939 -0.1244 0.101 Uiso 0.60 1 calc PR B 1
H1M3 H 0.3520 0.5385 -0.0344 0.101 Uiso 0.60 1 calc PR B 1
O2M O 0.2162(11) 0.4219(7) -0.0171(5) 0.0671(11) Uani 0.40 1 d P C 2
H2M H 0.1445 0.4701 -0.0242 0.101 Uiso 0.40 1 calc PR C 2
C2M C 0.3473(19) 0.4490(13) -0.0689(10) 0.0671(11) Uani 0.40 1 d P C 2
H2M1 H 0.4144 0.4875 -0.0331 0.101 Uiso 0.40 1 calc PR C 2
H2M2 H 0.3125 0.4946 -0.1186 0.101 Uiso 0.40 1 calc PR C 2
H2M3 H 0.4027 0.3829 -0.0896 0.101 Uiso 0.40 1 calc PR C 2
N1 N 0.6113(2) 0.07614(19) 0.32246(14) 0.0221(5) Uani 1 1 d . . .
N2 N 0.4905(2) 0.25745(18) 0.37988(14) 0.0183(4) Uani 1 1 d . . .
N3 N 0.3930(2) 0.37488(18) 0.24882(14) 0.0194(4) Uani 1 1 d . . .
N4 N 0.3015(3) 0.15202(18) 0.24925(14) 0.0205(4) Uani 1 1 d . . .
N5 N 0.5135(2) 0.18197(17) 0.14070(14) 0.0188(4) Uani 1 1 d . . .
N6 N 0.7086(3) 0.27171(19) 0.22654(15) 0.0229(5) Uani 1 1 d . . .
C1 C 0.6735(3) -0.0152(2) 0.28720(19) 0.0270(6) Uani 1 1 d . . .
H1 H 0.6610 -0.0248 0.2269 0.032 Uiso 1 1 calc R . .
C2 C 0.7549(3) -0.0956(2) 0.3349(2) 0.0309(7) Uani 1 1 d . . .
H2 H 0.7958 -0.1596 0.3082 0.037 Uiso 1 1 calc R . .
C3 C 0.7756(3) -0.0808(2) 0.4227(2) 0.0305(6) Uani 1 1 d . . .
H3 H 0.8337 -0.1338 0.4565 0.037 Uiso 1 1 calc R . .
C4 C 0.7107(3) 0.0119(2) 0.46057(19) 0.0249(6) Uani 1 1 d . . .
H4 H 0.7225 0.0230 0.5207 0.030 Uiso 1 1 calc R . .
C5 C 0.6280(3) 0.0885(2) 0.40879(17) 0.0196(5) Uani 1 1 d . . .
C6 C 0.5506(3) 0.1890(2) 0.44240(17) 0.0196(5) Uani 1 1 d . . .
C7 C 0.5322(3) 0.2118(2) 0.52944(17) 0.0212(5) Uani 1 1 d . . .
H7 H 0.5766 0.1638 0.5726 0.025 Uiso 1 1 calc R . .
C8 C 0.4469(3) 0.3070(2) 0.55294(17) 0.0217(5) Uani 1 1 d . . .
C9 C 0.3872(3) 0.3782(2) 0.48833(17) 0.0206(5) Uani 1 1 d . . .
H9 H 0.3309 0.4438 0.5027 0.025 Uiso 1 1 calc R . .
C10 C 0.4123(3) 0.3505(2) 0.40235(17) 0.0196(5) Uani 1 1 d . . .
C11 C 0.3556(3) 0.4182(2) 0.32684(16) 0.0187(5) Uani 1 1 d . . .
C12 C 0.2710(3) 0.5171(2) 0.33424(18) 0.0234(5) Uani 1 1 d . . .
H12 H 0.2450 0.5454 0.3895 0.028 Uiso 1 1 calc R . .
C13 C 0.2257(3) 0.5734(2) 0.25876(19) 0.0278(6) Uani 1 1 d . . .
H13 H 0.1670 0.6407 0.2617 0.033 Uiso 1 1 calc R . .
C14 C 0.2671(3) 0.5303(2) 0.17900(19) 0.0272(6) Uani 1 1 d . . .
H14 H 0.2390 0.5685 0.1268 0.033 Uiso 1 1 calc R . .
C15 C 0.3497(3) 0.4312(2) 0.17661(17) 0.0233(5) Uani 1 1 d . . .
H15 H 0.3769 0.4017 0.1219 0.028 Uiso 1 1 calc R . .
C16 C 0.3226(4) 0.4089(3) 0.66598(19) 0.0308(6) Uani 1 1 d . . .
H16A H 0.2214 0.4005 0.6434 0.037 Uiso 1 1 calc R . .
H16B H 0.3573 0.4764 0.6435 0.037 Uiso 1 1 calc R . .
H16C H 0.3183 0.4099 0.7294 0.037 Uiso 1 1 calc R . .
C17 C 0.1960(3) 0.1409(2) 0.31099(19) 0.0274(6) Uani 1 1 d . . .
H17 H 0.2133 0.1658 0.3674 0.033 Uiso 1 1 calc R . .
C18 C 0.0627(4) 0.0946(3) 0.2955(2) 0.0412(8) Uani 1 1 d . . .
H18 H -0.0096 0.0874 0.3406 0.049 Uiso 1 1 calc R . .
C19 C 0.0373(4) 0.0592(3) 0.2134(2) 0.0457(10) Uani 1 1 d . . .
H19 H -0.0527 0.0265 0.2015 0.055 Uiso 1 1 calc R . .
C20 C 0.1441(3) 0.0717(3) 0.1479(2) 0.0341(7) Uani 1 1 d . . .
H20 H 0.1276 0.0487 0.0908 0.041 Uiso 1 1 calc R . .
C21 C 0.2748(3) 0.1182(2) 0.16811(17) 0.0216(5) Uani 1 1 d . . .
C22 C 0.3961(3) 0.1369(2) 0.10465(17) 0.0187(5) Uani 1 1 d . . .
C23 C 0.3938(3) 0.1170(2) 0.01730(17) 0.0214(5) Uani 1 1 d . . .
H23 H 0.3113 0.0851 -0.0073 0.026 Uiso 1 1 calc R . .
C24 C 0.5155(3) 0.1447(2) -0.03461(16) 0.0204(5) Uani 1 1 d . . .
C25 C 0.6371(3) 0.1903(2) 0.00276(17) 0.0223(5) Uani 1 1 d . . .
H25 H 0.7212 0.2087 -0.0313 0.027 Uiso 1 1 calc R . .
C26 C 0.6310(3) 0.2080(2) 0.09136(17) 0.0206(5) Uani 1 1 d . . .
C27 C 0.7453(3) 0.2590(2) 0.14130(18) 0.0251(6) Uani 1 1 d . . .
C28 C 0.8762(4) 0.2937(3) 0.1058(2) 0.0418(9) Uani 1 1 d . . .
H28 H 0.9006 0.2828 0.0463 0.050 Uiso 1 1 calc R . .
C29 C 0.9721(4) 0.3451(4) 0.1590(3) 0.0515(10) Uani 1 1 d . . .
H29 H 1.0624 0.3706 0.1360 0.062 Uiso 1 1 calc R . .
C30 C 0.9347(4) 0.3587(3) 0.2450(2) 0.0438(9) Uani 1 1 d . . .
H30 H 0.9981 0.3943 0.2820 0.053 Uiso 1 1 calc R . .
C31 C 0.8032(3) 0.3195(3) 0.2768(2) 0.0307(6) Uani 1 1 d . . .
H31 H 0.7793 0.3270 0.3367 0.037 Uiso 1 1 calc R . .
C32 C 0.6062(4) 0.1743(3) -0.17937(19) 0.0375(8) Uani 1 1 d . . .
H32A H 0.7117 0.1519 -0.1640 0.045 Uiso 1 1 calc R . .
H32B H 0.5877 0.2525 -0.1760 0.045 Uiso 1 1 calc R . .
H32C H 0.5872 0.1524 -0.2386 0.045 Uiso 1 1 calc R . .
B1 B 0.9481(4) 0.3158(3) 0.4918(2) 0.0330(8) Uani 1 1 d . . .
B2 B 1.0574(5) 0.2148(3) 0.8758(3) 0.0419(9) Uani 1 1 d U . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.903(2) . ?
Co1 N2 1.928(2) . ?
Co1 N6 2.046(2) . ?
Co1 N4 2.052(2) . ?
Co1 N3 2.121(2) . ?
Co1 N1 2.142(2) . ?
F1 B1 1.389(4) . ?
F2 B1 1.403(4) . ?
F3 B1 1.388(4) . ?
F4 B1 1.387(4) . ?
F5 B2 1.321(5) . ?
F6 B2 1.399(5) . ?
F7 B2 1.502(6) . ?
F8 B2 1.367(5) . ?
F9 B2 1.713(7) . ?
F10 B2 1.382(7) . ?
F11 B2 1.375(7) . ?
F12 B2 1.258(7) . ?
O1 C8 1.349(3) . ?
O1 C16 1.442(3) . ?
O2 C24 1.350(3) . ?
O2 C32 1.448(4) . ?
O3 H1O 0.901(10) . ?
O3 H2O 0.896(10) . ?
O1M C1M 1.409(11) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.464(19) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
N1 C1 1.346(4) . ?
N1 C5 1.356(3) . ?
N2 C10 1.350(3) . ?
N2 C6 1.354(3) . ?
N3 C15 1.344(4) . ?
N3 C11 1.358(3) . ?
N4 C17 1.342(4) . ?
N4 C21 1.361(3) . ?
N5 C26 1.343(3) . ?
N5 C22 1.357(3) . ?
N6 C31 1.337(4) . ?
N6 C27 1.361(3) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.477(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.403(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.478(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.477(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.395(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
_geom_angle_publ_flag
N5 Co1 N2 178.24(9) . . ?
N5 Co1 N6 80.09(9) . . ?
N2 Co1 N6 100.39(9) . . ?
N5 Co1 N4 80.28(9) . . ?
N2 Co1 N4 99.21(9) . . ?
N6 Co1 N4 160.36(9) . . ?
N5 Co1 N3 99.34(9) . . ?
N2 Co1 N3 78.96(9) . . ?
N6 Co1 N3 91.65(9) . . ?
N4 Co1 N3 90.88(9) . . ?
N5 Co1 N1 102.86(9) . . ?
N2 Co1 N1 78.84(9) . . ?
N6 Co1 N1 92.22(9) . . ?
N4 Co1 N1 92.77(9) . . ?
N3 Co1 N1 157.80(9) . . ?
C8 O1 C16 117.4(2) . . ?
C24 O2 C32 118.0(2) . . ?
H1O O3 H2O 125(7) . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Co1 129.3(2) . . ?
C5 N1 Co1 112.25(18) . . ?
C10 N2 C6 119.7(2) . . ?
C10 N2 Co1 120.10(18) . . ?
C6 N2 Co1 120.10(18) . . ?
C15 N3 C11 118.4(2) . . ?
C15 N3 Co1 128.55(18) . . ?
C11 N3 Co1 112.88(17) . . ?
C17 N4 C21 118.5(2) . . ?
C17 N4 Co1 128.01(19) . . ?
C21 N4 Co1 113.49(17) . . ?
C26 N5 C22 120.3(2) . . ?
C26 N5 Co1 119.95(18) . . ?
C22 N5 Co1 119.64(17) . . ?
C31 N6 C27 118.5(2) . . ?
C31 N6 Co1 128.0(2) . . ?
C27 N6 Co1 113.47(18) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 123.5(2) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 113.9(2) . . ?
C7 C6 C5 124.7(2) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
O1 C8 C9 125.1(2) . . ?
O1 C8 C7 115.4(2) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 122.3(2) . . ?
N2 C10 C11 113.5(2) . . ?
C9 C10 C11 124.1(2) . . ?
N3 C11 C12 122.3(2) . . ?
N3 C11 C10 114.0(2) . . ?
C12 C11 C10 123.7(2) . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 122.5(3) . . ?
N4 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N4 C21 C20 122.2(2) . . ?
N4 C21 C22 114.0(2) . . ?
C20 C21 C22 123.8(2) . . ?
N5 C22 C23 121.3(2) . . ?
N5 C22 C21 112.5(2) . . ?
C23 C22 C21 126.1(2) . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
O2 C24 C25 124.3(2) . . ?
O2 C24 C23 115.7(2) . . ?
C25 C24 C23 120.0(2) . . ?
C26 C25 C24 117.9(2) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
N5 C26 C25 121.9(2) . . ?
N5 C26 C27 112.5(2) . . ?
C25 C26 C27 125.5(2) . . ?
N6 C27 C28 122.1(3) . . ?
N6 C27 C26 113.9(2) . . ?
C28 C27 C26 124.0(3) . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 118.9(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N6 C31 C30 122.5(3) . . ?
N6 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F4 B1 F1 110.5(3) . . ?
F4 B1 F3 110.0(3) . . ?
F1 B1 F3 110.9(3) . . ?
F4 B1 F2 109.9(3) . . ?
F1 B1 F2 107.7(3) . . ?
F3 B1 F2 107.8(3) . . ?
F12 B2 F5 146.6(5) . . ?
F12 B2 F11 122.6(5) . . ?
F5 B2 F11 30.7(2) . . ?
F12 B2 F10 122.1(5) . . ?
F5 B2 F10 91.0(4) . . ?
F11 B2 F10 113.0(5) . . ?
F12 B2 F8 36.3(3) . . ?
F5 B2 F8 114.7(4) . . ?
F11 B2 F8 103.5(4) . . ?
F10 B2 F8 139.9(4) . . ?
F12 B2 F6 95.3(4) . . ?
F5 B2 F6 115.0(4) . . ?
F11 B2 F6 141.9(4) . . ?
F10 B2 F6 30.1(2) . . ?
F8 B2 F6 110.3(3) . . ?
F12 B2 F7 76.0(4) . . ?
F5 B2 F7 106.9(3) . . ?
F11 B2 F7 82.7(4) . . ?
F10 B2 F7 97.2(4) . . ?
F8 B2 F7 103.4(3) . . ?
F6 B2 F7 105.3(4) . . ?
F12 B2 F9 98.2(4) . . ?
F5 B2 F9 72.0(3) . . ?
F11 B2 F9 91.9(4) . . ?
F10 B2 F9 94.8(4) . . ?
F8 B2 F9 67.3(3) . . ?
F6 B2 F9 85.5(3) . . ?
F7 B2 F9 168.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co1 N1 C1 1.5(2) . . . . ?
N2 Co1 N1 C1 -179.0(2) . . . . ?
N6 Co1 N1 C1 -78.9(2) . . . . ?
N4 Co1 N1 C1 82.1(2) . . . . ?
N3 Co1 N1 C1 -178.7(2) . . . . ?
N5 Co1 N1 C5 174.79(17) . . . . ?
N2 Co1 N1 C5 -5.71(17) . . . . ?
N6 Co1 N1 C5 94.44(18) . . . . ?
N4 Co1 N1 C5 -104.56(18) . . . . ?
N3 Co1 N1 C5 -5.4(3) . . . . ?
N5 Co1 N2 C10 -10(3) . . . . ?
N6 Co1 N2 C10 95.95(19) . . . . ?
N4 Co1 N2 C10 -82.8(2) . . . . ?
N3 Co1 N2 C10 6.30(18) . . . . ?
N1 Co1 N2 C10 -173.8(2) . . . . ?
N5 Co1 N2 C6 166(3) . . . . ?
N6 Co1 N2 C6 -88.4(2) . . . . ?
N4 Co1 N2 C6 92.88(19) . . . . ?
N3 Co1 N2 C6 -178.0(2) . . . . ?
N1 Co1 N2 C6 1.85(18) . . . . ?
N5 Co1 N3 C15 -2.5(2) . . . . ?
N2 Co1 N3 C15 178.0(2) . . . . ?
N6 Co1 N3 C15 77.7(2) . . . . ?
N4 Co1 N3 C15 -82.8(2) . . . . ?
N1 Co1 N3 C15 177.7(2) . . . . ?
N5 Co1 N3 C11 173.42(17) . . . . ?
N2 Co1 N3 C11 -6.09(17) . . . . ?
N6 Co1 N3 C11 -106.35(18) . . . . ?
N4 Co1 N3 C11 93.13(18) . . . . ?
N1 Co1 N3 C11 -6.4(3) . . . . ?
N5 Co1 N4 C17 -179.2(3) . . . . ?
N2 Co1 N4 C17 -0.9(3) . . . . ?
N6 Co1 N4 C17 -177.3(3) . . . . ?
N3 Co1 N4 C17 -79.9(2) . . . . ?
N1 Co1 N4 C17 78.2(3) . . . . ?
N5 Co1 N4 C21 -0.29(19) . . . . ?
N2 Co1 N4 C21 177.99(19) . . . . ?
N6 Co1 N4 C21 1.7(4) . . . . ?
N3 Co1 N4 C21 99.04(19) . . . . ?
N1 Co1 N4 C21 -102.87(19) . . . . ?
N2 Co1 N5 C26 104(3) . . . . ?
N6 Co1 N5 C26 -2.5(2) . . . . ?
N4 Co1 N5 C26 176.9(2) . . . . ?
N3 Co1 N5 C26 87.6(2) . . . . ?
N1 Co1 N5 C26 -92.5(2) . . . . ?
N2 Co1 N5 C22 -72(3) . . . . ?
N6 Co1 N5 C22 -178.0(2) . . . . ?
N4 Co1 N5 C22 1.34(19) . . . . ?
N3 Co1 N5 C22 -87.9(2) . . . . ?
N1 Co1 N5 C22 92.0(2) . . . . ?
N5 Co1 N6 C31 179.1(3) . . . . ?
N2 Co1 N6 C31 0.8(3) . . . . ?
N4 Co1 N6 C31 177.2(3) . . . . ?
N3 Co1 N6 C31 79.9(3) . . . . ?
N1 Co1 N6 C31 -78.2(3) . . . . ?
N5 Co1 N6 C27 1.6(2) . . . . ?
N2 Co1 N6 C27 -176.7(2) . . . . ?
N4 Co1 N6 C27 -0.3(4) . . . . ?
N3 Co1 N6 C27 -97.6(2) . . . . ?
N1 Co1 N6 C27 104.3(2) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Co1 N1 C1 C2 172.1(2) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
Co1 N1 C5 C4 -172.0(2) . . . . ?
C1 N1 C5 C6 -177.6(2) . . . . ?
Co1 N1 C5 C6 8.3(3) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C10 N2 C6 C7 0.7(4) . . . . ?
Co1 N2 C6 C7 -174.95(19) . . . . ?
C10 N2 C6 C5 177.7(2) . . . . ?
Co1 N2 C6 C5 2.1(3) . . . . ?
N1 C5 C6 N2 -7.1(3) . . . . ?
C4 C5 C6 N2 173.3(2) . . . . ?
N1 C5 C6 C7 169.8(2) . . . . ?
C4 C5 C6 C7 -9.9(4) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
C5 C6 C7 C8 -175.5(2) . . . . ?
C16 O1 C8 C9 6.9(4) . . . . ?
C16 O1 C8 C7 -171.4(2) . . . . ?
C6 C7 C8 O1 176.2(2) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
O1 C8 C9 C10 -177.0(2) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C6 N2 C10 C9 -1.7(4) . . . . ?
Co1 N2 C10 C9 173.99(19) . . . . ?
C6 N2 C10 C11 179.0(2) . . . . ?
Co1 N2 C10 C11 -5.4(3) . . . . ?
C8 C9 C10 N2 0.7(4) . . . . ?
C8 C9 C10 C11 179.9(2) . . . . ?
C15 N3 C11 C12 1.7(4) . . . . ?
Co1 N3 C11 C12 -174.7(2) . . . . ?
C15 N3 C11 C10 -178.6(2) . . . . ?
Co1 N3 C11 C10 5.1(3) . . . . ?
N2 C10 C11 N3 -0.4(3) . . . . ?
C9 C10 C11 N3 -179.7(2) . . . . ?
N2 C10 C11 C12 179.4(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
N3 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C11 N3 C15 C14 -0.9(4) . . . . ?
Co1 N3 C15 C14 174.8(2) . . . . ?
C13 C14 C15 N3 -0.6(4) . . . . ?
C21 N4 C17 C18 1.3(5) . . . . ?
Co1 N4 C17 C18 -179.8(3) . . . . ?
N4 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C17 N4 C21 C20 -1.0(4) . . . . ?
Co1 N4 C21 C20 180.0(2) . . . . ?
C17 N4 C21 C22 178.4(2) . . . . ?
Co1 N4 C21 C22 -0.7(3) . . . . ?
C19 C20 C21 N4 -0.1(5) . . . . ?
C19 C20 C21 C22 -179.4(3) . . . . ?
C26 N5 C22 C23 -0.2(4) . . . . ?
Co1 N5 C22 C23 175.3(2) . . . . ?
C26 N5 C22 C21 -177.5(2) . . . . ?
Co1 N5 C22 C21 -2.0(3) . . . . ?
N4 C21 C22 N5 1.7(3) . . . . ?
C20 C21 C22 N5 -179.0(3) . . . . ?
N4 C21 C22 C23 -175.5(3) . . . . ?
C20 C21 C22 C23 3.8(5) . . . . ?
N5 C22 C23 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 176.7(3) . . . . ?
C32 O2 C24 C25 -15.3(4) . . . . ?
C32 O2 C24 C23 164.8(3) . . . . ?
C22 C23 C24 O2 -179.4(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
O2 C24 C25 C26 179.3(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C22 N5 C26 C25 0.1(4) . . . . ?
Co1 N5 C26 C25 -175.4(2) . . . . ?
C22 N5 C26 C27 178.2(2) . . . . ?
Co1 N5 C26 C27 2.7(3) . . . . ?
C24 C25 C26 N5 0.4(4) . . . . ?
C24 C25 C26 C27 -177.5(3) . . . . ?
C31 N6 C27 C28 0.1(5) . . . . ?
Co1 N6 C27 C28 177.9(3) . . . . ?
C31 N6 C27 C26 -178.4(3) . . . . ?
Co1 N6 C27 C26 -0.7(3) . . . . ?
N5 C26 C27 N6 -1.2(4) . . . . ?
C25 C26 C27 N6 176.8(3) . . . . ?
N5 C26 C27 C28 -179.7(3) . . . . ?
C25 C26 C27 C28 -1.7(5) . . . . ?
N6 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 C29 177.2(3) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C27 N6 C31 C30 1.5(5) . . . . ?
Co1 N6 C31 C30 -175.9(3) . . . . ?
C29 C30 C31 N6 -2.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H1O F2 0.901(10) 2.01(2) 2.894(5) 167(7) .
O3 H1O F4 0.901(10) 2.42(6) 3.045(5) 126(6) .
O3 H2O F7 0.896(10) 2.00(2) 2.879(5) 167(7) .
O1M H1M F9 0.84 1.91 2.695(8) 155.1 1_454
O1M H1M F5 0.84 2.52 3.003(7) 117.6 1_454

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_110519hkC195K
_database_code_depnum_ccdc_archive 'CCDC 904068'
_audit_update_record             
;
2012-10-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
#TrackingRef 'C1Ac-90K.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H32 B2 Co F8 N6 O3'
_chemical_formula_moiety         'C35 H32 B2 Co F8 N6 O3'
_chemical_formula_weight         817.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.5593(8)
_cell_length_b                   14.9117(4)
_cell_length_c                   12.1365(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.4255(10)
_cell_angle_gamma                90.0000
_cell_volume                     3463.22(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14365
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668.00
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.889

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16634
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3961
_reflns_number_gt                3756
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0666
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3961
_refine_ls_number_parameters     252
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0311P)²+3.4655P] 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          0.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.260
_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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.240632(14) 0.7500 0.01124(7) Uani 1.0 4 d . . .
F1 F 0.76435(4) 0.42397(6) 0.49173(7) 0.02484(17) Uani 1.0 8 d . . .
F2 F 0.65371(4) 0.36848(5) 0.38045(7) 0.02110(16) Uani 1.0 8 d . . .
F3 F 0.67050(4) 0.51625(5) 0.44065(7) 0.02138(16) Uani 1.0 8 d . . .
F4 F 0.69748(4) 0.46603(6) 0.29005(7) 0.02393(17) Uani 1.0 8 d . . .
O1 O 0.22688(4) 0.20273(6) 0.26291(8) 0.01861(19) Uani 1.0 8 d . . .
O2 O 0.5000 0.03554(9) 0.2500 0.0289(3) Uani 1.0 4 d . . .
N1 N 0.43618(5) 0.14795(7) 0.79385(9) 0.01357(19) Uani 1.0 8 d . . .
N2 N 0.40888(5) 0.23021(6) 0.58713(9) 0.01210(19) Uani 1.0 8 d . . .
N3 N 0.51310(5) 0.33651(7) 0.62976(9) 0.01314(19) Uani 1.0 8 d . . .
C1 C 0.45387(6) 0.10840(8) 0.90342(11) 0.0166(3) Uani 1.0 8 d . . .
C2 C 0.41138(6) 0.04670(8) 0.92233(11) 0.0174(3) Uani 1.0 8 d . . .
C3 C 0.34754(6) 0.02474(8) 0.82267(11) 0.0172(3) Uani 1.0 8 d . . .
C4 C 0.32796(6) 0.06586(8) 0.70850(11) 0.0157(3) Uani 1.0 8 d . . .
C5 C 0.37341(6) 0.12722(7) 0.69735(10) 0.0127(2) Uani 1.0 8 d . . .
C6 C 0.35717(6) 0.17547(7) 0.57968(10) 0.0124(2) Uani 1.0 8 d . . .
C7 C 0.29547(6) 0.16630(8) 0.47090(11) 0.0139(3) Uani 1.0 8 d . . .
C8 C 0.28738(6) 0.21538(8) 0.36613(10) 0.0137(3) Uani 1.0 8 d . . .
C9 C 0.34087(6) 0.27267(8) 0.37406(10) 0.0135(3) Uani 1.0 8 d . . .
C10 C 0.40122(6) 0.27755(8) 0.48755(10) 0.0121(2) Uani 1.0 8 d . . .
C11 C 0.46350(6) 0.33245(7) 0.50929(10) 0.0124(2) Uani 1.0 8 d . . .
C12 C 0.47225(6) 0.37329(8) 0.41433(11) 0.0144(3) Uani 1.0 8 d . . .
C13 C 0.53449(6) 0.41881(8) 0.44424(11) 0.0159(3) Uani 1.0 8 d . . .
C14 C 0.58501(6) 0.42393(8) 0.56738(11) 0.0160(3) Uani 1.0 8 d . . .
C15 C 0.57192(6) 0.38265(8) 0.65733(11) 0.0149(3) Uani 1.0 8 d . . .
C16 C 0.21912(7) 0.24459(9) 0.14946(11) 0.0197(3) Uani 1.0 8 d . . .
C17 C 0.56704(8) 0.16959(10) 0.30430(14) 0.0310(4) Uani 1.0 8 d . . .
C18 C 0.5000 0.11688(12) 0.2500 0.0199(4) Uani 1.0 4 d . . .
B1 B 0.69680(7) 0.44360(9) 0.40139(12) 0.0164(3) Uani 1.0 8 d . . .
H1 H 0.4976 0.1233 0.9715 0.0199 Uiso 1.0 8 calc R . .
H2 H 0.4257 0.0202 1.0015 0.0208 Uiso 1.0 8 calc R . .
H3 H 0.3176 -0.0178 0.8324 0.0207 Uiso 1.0 8 calc R . .
H4 H 0.2843 0.0523 0.6394 0.0188 Uiso 1.0 8 calc R . .
H7 H 0.2594 0.1278 0.4670 0.0166 Uiso 1.0 8 calc R . .
H9 H 0.3362 0.3069 0.3046 0.0162 Uiso 1.0 8 calc R . .
H12 H 0.4366 0.3702 0.3308 0.0173 Uiso 1.0 8 calc R . .
H13 H 0.5423 0.4461 0.3809 0.0191 Uiso 1.0 8 calc R . .
H14 H 0.6276 0.4550 0.5898 0.0192 Uiso 1.0 8 calc R . .
H15 H 0.6060 0.3873 0.7418 0.0178 Uiso 1.0 8 calc R . .
H16A H 0.2215 0.3099 0.1595 0.0236 Uiso 1.0 8 calc R . .
H16B H 0.1739 0.2279 0.0807 0.0236 Uiso 1.0 8 calc R . .
H16C H 0.2567 0.2243 0.1315 0.0236 Uiso 1.0 8 calc R . .
H17A H 0.6062 0.1297 0.3538 0.0371 Uiso 1.0 8 calc R . .
H17B H 0.5644 0.2174 0.3574 0.0371 Uiso 1.0 8 calc R . .
H17C H 0.5742 0.1961 0.2371 0.0371 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 N1 2.1820(12) yes . .
Co1 N1 2.1820(12) yes . 2_656
Co1 N2 2.0527(8) yes . .
Co1 N2 2.0527(8) yes . 2_656
Co1 N3 2.1524(12) yes . .
Co1 N3 2.1524(12) yes . 2_656
F1 B1 1.3921(14) yes . .
F2 B1 1.4018(16) yes . .
F3 B1 1.4039(18) yes . .
F4 B1 1.3987(19) yes . .
O1 C8 1.3420(12) yes . .
O1 C16 1.4496(18) yes . .
O2 C18 1.213(3) yes . .
N1 C1 1.3396(17) yes . .
N1 C5 1.3559(13) yes . .
N2 C6 1.3507(17) yes . .
N2 C10 1.3425(17) yes . .
N3 C11 1.3582(13) yes . .
N3 C15 1.3426(17) yes . .
C1 C2 1.390(2) yes . .
C2 C3 1.3896(14) yes . .
C3 C4 1.3912(18) yes . .
C4 C5 1.3921(19) yes . .
C5 C6 1.4897(17) yes . .
C6 C7 1.3832(14) yes . .
C7 C8 1.4066(19) yes . .
C8 C9 1.4024(19) yes . .
C9 C10 1.3944(13) yes . .
C10 C11 1.4887(18) yes . .
C11 C12 1.391(2) yes . .
C12 C13 1.3944(18) yes . .
C13 C14 1.3879(15) yes . .
C14 C15 1.391(2) yes . .
C17 C18 1.5045(18) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Co1 N1 101.40(5) yes . . 2_656
N1 Co1 N2 75.85(4) yes . . .
N1 Co1 N2 98.54(4) yes . . 2_656
N1 Co1 N3 151.70(4) yes . . .
N1 Co1 N3 87.76(5) yes . . 2_656
N1 Co1 N2 98.54(4) yes 2_656 . .
N1 Co1 N2 75.85(4) yes 2_656 . 2_656
N1 Co1 N3 87.76(5) yes 2_656 . .
N1 Co1 N3 151.70(4) yes 2_656 . 2_656
N2 Co1 N2 171.32(4) yes . . 2_656
N2 Co1 N3 76.33(4) yes . . .
N2 Co1 N3 109.69(4) yes . . 2_656
N2 Co1 N3 109.69(4) yes 2_656 . .
N2 Co1 N3 76.33(4) yes 2_656 . 2_656
N3 Co1 N3 96.75(5) yes . . 2_656
C8 O1 C16 117.61(11) yes . . .
Co1 N1 C1 126.71(8) yes . . .
Co1 N1 C5 115.11(9) yes . . .
C1 N1 C5 118.14(12) yes . . .
Co1 N2 C6 120.30(8) yes . . .
Co1 N2 C10 119.57(8) yes . . .
C6 N2 C10 120.13(9) yes . . .
Co1 N3 C11 114.59(9) yes . . .
Co1 N3 C15 125.12(8) yes . . .
C11 N3 C15 118.43(12) yes . . .
N1 C1 C2 123.19(10) yes . . .
C1 C2 C3 118.43(12) yes . . .
C2 C3 C4 119.18(13) yes . . .
C3 C4 C5 118.83(10) yes . . .
N1 C5 C4 122.21(11) yes . . .
N1 C5 C6 114.73(11) yes . . .
C4 C5 C6 123.06(9) yes . . .
N2 C6 C5 113.92(9) yes . . .
N2 C6 C7 121.66(12) yes . . .
C5 C6 C7 124.42(12) yes . . .
C6 C7 C8 118.40(12) yes . . .
O1 C8 C7 115.67(12) yes . . .
O1 C8 C9 124.38(11) yes . . .
C7 C8 C9 119.95(9) yes . . .
C8 C9 C10 117.60(12) yes . . .
N2 C10 C9 122.26(12) yes . . .
N2 C10 C11 113.74(9) yes . . .
C9 C10 C11 123.97(12) yes . . .
N3 C11 C10 114.45(12) yes . . .
N3 C11 C12 122.17(12) yes . . .
C10 C11 C12 123.32(9) yes . . .
C11 C12 C13 118.61(10) yes . . .
C12 C13 C14 119.40(14) yes . . .
C13 C14 C15 118.59(12) yes . . .
N3 C15 C14 122.76(10) yes . . .
O2 C18 C17 121.49(9) yes . . .
O2 C18 C17 121.49(9) yes . . 2_655
C17 C18 C17 117.01(15) yes . . 2_655
F1 B1 F2 109.90(10) yes . . .
F1 B1 F3 109.54(10) yes . . .
F1 B1 F4 109.79(13) yes . . .
F2 B1 F3 109.92(13) yes . . .
F2 B1 F4 108.48(10) yes . . .
F3 B1 F4 109.21(10) yes . . .
N1 C1 H1 118.415 no . . .
C2 C1 H1 118.397 no . . .
C1 C2 H2 120.774 no . . .
C3 C2 H2 120.792 no . . .
C2 C3 H3 120.404 no . . .
C4 C3 H3 120.413 no . . .
C3 C4 H4 120.581 no . . .
C5 C4 H4 120.584 no . . .
C6 C7 H7 120.799 no . . .
C8 C7 H7 120.798 no . . .
C8 C9 H9 121.203 no . . .
C10 C9 H9 121.201 no . . .
C11 C12 H12 120.686 no . . .
C13 C12 H12 120.701 no . . .
C12 C13 H13 120.305 no . . .
C14 C13 H13 120.293 no . . .
C13 C14 H14 120.710 no . . .
C15 C14 H14 120.697 no . . .
N3 C15 H15 118.625 no . . .
C14 C15 H15 118.620 no . . .
O1 C16 H16A 109.467 no . . .
O1 C16 H16B 109.465 no . . .
O1 C16 H16C 109.473 no . . .
H16A C16 H16B 109.470 no . . .
H16A C16 H16C 109.479 no . . .
H16B C16 H16C 109.473 no . . .
C18 C17 H17A 109.472 no . . .
C18 C17 H17B 109.469 no . . .
C18 C17 H17C 109.462 no . . .
H17A C17 H17B 109.471 no . . .
H17A C17 H17C 109.485 no . . .
H17B C17 H17C 109.469 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Co1 N1 C1 84.30(9) no . . 2_656 2_656
N1 Co1 N1 C5 -93.34(7) no . . 2_656 2_656
N1 Co1 N1 C1 84.30(9) no 2_656 . . .
N1 Co1 N1 C5 -93.34(7) no 2_656 . . .
N1 Co1 N2 C6 -1.62(8) no . . . .
N1 Co1 N2 C10 179.00(9) no . . . .
N2 Co1 N1 C1 -179.65(10) no . . . .
N2 Co1 N1 C5 2.71(7) no . . . .
N1 Co1 N2 C6 98.06(8) no . . 2_656 2_656
N1 Co1 N2 C10 -81.32(8) no . . 2_656 2_656
N2 Co1 N1 C1 7.12(10) no 2_656 . . .
N2 Co1 N1 C5 -170.52(7) no 2_656 . . .
N1 Co1 N3 C11 -20.30(15) no . . . .
N1 Co1 N3 C15 175.57(7) no . . . .
N3 Co1 N1 C1 -168.82(8) no . . . .
N3 Co1 N1 C5 13.54(15) no . . . .
N1 Co1 N3 C11 89.86(8) no . . 2_656 2_656
N1 Co1 N3 C15 -74.28(9) no . . 2_656 2_656
N3 Co1 N1 C1 -68.70(9) no 2_656 . . .
N3 Co1 N1 C5 113.66(8) no 2_656 . . .
N1 Co1 N2 C6 98.06(8) no 2_656 . . .
N1 Co1 N2 C10 -81.32(8) no 2_656 . . .
N2 Co1 N1 C1 7.12(10) no . . 2_656 2_656
N2 Co1 N1 C5 -170.52(7) no . . 2_656 2_656
N1 Co1 N2 C6 -1.62(8) no 2_656 . 2_656 2_656
N1 Co1 N2 C10 179.00(9) no 2_656 . 2_656 2_656
N2 Co1 N1 C1 -179.65(10) no 2_656 . 2_656 2_656
N2 Co1 N1 C5 2.71(7) no 2_656 . 2_656 2_656
N1 Co1 N3 C11 89.86(8) no 2_656 . . .
N1 Co1 N3 C15 -74.28(9) no 2_656 . . .
N3 Co1 N1 C1 -68.70(9) no . . 2_656 2_656
N3 Co1 N1 C5 113.66(8) no . . 2_656 2_656
N1 Co1 N3 C11 -20.30(15) no 2_656 . 2_656 2_656
N1 Co1 N3 C15 175.57(7) no 2_656 . 2_656 2_656
N3 Co1 N1 C1 -168.82(8) no 2_656 . 2_656 2_656
N3 Co1 N1 C5 13.54(15) no 2_656 . 2_656 2_656
N2 Co1 N3 C11 -9.49(7) no . . . .
N2 Co1 N3 C15 -173.63(10) no . . . .
N3 Co1 N2 C6 -176.36(9) no . . . .
N3 Co1 N2 C10 4.26(8) no . . . .
N2 Co1 N3 C11 163.97(7) no . . 2_656 2_656
N2 Co1 N3 C15 -0.16(10) no . . 2_656 2_656
N3 Co1 N2 C6 -83.98(8) no 2_656 . . .
N3 Co1 N2 C10 96.64(9) no 2_656 . . .
N2 Co1 N3 C11 163.97(7) no 2_656 . . .
N2 Co1 N3 C15 -0.16(10) no 2_656 . . .
N3 Co1 N2 C6 -83.98(8) no . . 2_656 2_656
N3 Co1 N2 C10 96.64(9) no . . 2_656 2_656
N2 Co1 N3 C11 -9.49(7) no 2_656 . 2_656 2_656
N2 Co1 N3 C15 -173.63(10) no 2_656 . 2_656 2_656
N3 Co1 N2 C6 -176.36(9) no 2_656 . 2_656 2_656
N3 Co1 N2 C10 4.26(8) no 2_656 . 2_656 2_656
N3 Co1 N3 C11 -118.18(8) no . . 2_656 2_656
N3 Co1 N3 C15 77.69(9) no . . 2_656 2_656
N3 Co1 N3 C11 -118.18(8) no 2_656 . . .
N3 Co1 N3 C15 77.69(9) no 2_656 . . .
C16 O1 C8 C7 -173.77(10) no . . . .
C16 O1 C8 C9 6.01(18) no . . . .
Co1 N1 C1 C2 -176.88(8) no . . . .
Co1 N1 C5 C4 176.93(8) no . . . .
Co1 N1 C5 C6 -3.35(13) no . . . .
C1 N1 C5 C4 -0.93(19) no . . . .
C1 N1 C5 C6 178.80(11) no . . . .
C5 N1 C1 C2 0.69(19) no . . . .
Co1 N2 C6 C5 0.39(14) no . . . .
Co1 N2 C6 C7 -179.32(8) no . . . .
Co1 N2 C10 C9 179.38(8) no . . . .
Co1 N2 C10 C11 1.19(14) no . . . .
C6 N2 C10 C9 -0.00(19) no . . . .
C6 N2 C10 C11 -178.18(10) no . . . .
C10 N2 C6 C5 179.76(10) no . . . .
C10 N2 C6 C7 0.05(18) no . . . .
Co1 N3 C11 C10 12.97(13) no . . . .
Co1 N3 C11 C12 -164.35(8) no . . . .
Co1 N3 C15 C14 161.50(8) no . . . .
C11 N3 C15 C14 -2.07(18) no . . . .
C15 N3 C11 C10 178.24(10) no . . . .
C15 N3 C11 C12 0.92(18) no . . . .
N1 C1 C2 C3 0.2(2) no . . . .
C1 C2 C3 C4 -0.88(19) no . . . .
C2 C3 C4 C5 0.7(2) no . . . .
C3 C4 C5 N1 0.3(2) no . . . .
C3 C4 C5 C6 -179.44(11) no . . . .
N1 C5 C6 N2 2.04(16) no . . . .
N1 C5 C6 C7 -178.26(11) no . . . .
C4 C5 C6 N2 -178.23(11) no . . . .
C4 C5 C6 C7 1.5(2) no . . . .
N2 C6 C7 C8 0.31(19) no . . . .
C5 C6 C7 C8 -179.37(11) no . . . .
C6 C7 C8 O1 179.07(11) no . . . .
C6 C7 C8 C9 -0.72(19) no . . . .
O1 C8 C9 C10 -179.00(11) no . . . .
C7 C8 C9 C10 0.77(19) no . . . .
C8 C9 C10 N2 -0.4(2) no . . . .
C8 C9 C10 C11 177.59(11) no . . . .
N2 C10 C11 N3 -9.53(16) no . . . .
N2 C10 C11 C12 167.75(10) no . . . .
C9 C10 C11 N3 172.32(12) no . . . .
C9 C10 C11 C12 -10.4(2) no . . . .
N3 C11 C12 C13 0.84(18) no . . . .
C10 C11 C12 C13 -176.24(11) no . . . .
C11 C12 C13 C14 -1.49(18) no . . . .
C12 C13 C14 C15 0.43(18) no . . . .
C13 C14 C15 N3 1.41(19) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Co1 C1 3.1702(15) no . 2_656
Co1 C5 3.0183(13) no . 2_656
Co1 C6 2.9725(11) no . 2_656
Co1 C10 2.9556(10) no . 2_656
Co1 C11 2.9851(12) no . 2_656
Co1 C15 3.1242(15) no . 2_656
O1 C6 3.5899(12) no . .
N1 C3 2.7867(18) no . .
N1 C15 3.5673(16) no . 2_656
N2 C1 3.4286(18) no . 2_656
N2 C8 2.7627(13) no . .
N3 C1 3.5361(17) no . 2_656
N3 C13 2.7830(19) no . .
C1 C4 2.7298(14) no . .
C2 C5 2.7401(18) no . .
C4 C7 3.0313(19) no . .
C6 C9 2.7648(18) no . .
C7 C10 2.7507(19) no . .
C9 C12 3.0394(19) no . .
C9 C16 2.8115(14) no . .
C11 C14 2.7421(18) no . .
C12 C15 2.7380(15) no . .
F1 C3 3.3766(19) no . 8_554
F1 C4 3.1552(15) no . 5_555
F1 C16 3.2834(17) no . 2_655
F1 C16 3.5571(18) no . 8_555
F2 C9 3.4538(17) no . 2_655
F2 C12 3.3510(12) no . 2_655
F2 C13 3.0987(19) no . .
F2 C14 3.3346(19) no . .
F2 C16 3.4610(19) no . 2_655
F2 C16 3.3540(15) no . 8_555
F2 C17 3.3986(17) no . .
F3 C4 3.5317(12) no . 5_555
F3 C7 3.3896(16) no . 5_555
F3 C13 3.2908(17) no . .
F3 C14 3.2046(19) no . .
F3 C15 3.4469(14) no . 4_564
F4 C3 3.0761(17) no . 8_554
F4 C4 3.4182(19) no . 8_554
F4 C9 3.3834(15) no . 2_655
F4 C14 3.1367(13) no . 4_564
F4 C15 3.3162(14) no . 4_564
O1 C5 3.5069(16) no . 7_556
O1 C14 3.4449(13) no . 8_454
O1 C15 3.2374(15) no . 8_454
O2 N1 3.2152(16) no . 3_656
O2 N1 3.2152(16) no . 4_554
O2 C1 3.2816(17) no . 3_656
O2 C1 3.2816(17) no . 4_554
O2 C2 3.5346(12) no . 1_554
O2 C2 3.5346(12) no . 2_656
O2 C5 3.4844(15) no . 3_656
O2 C5 3.4844(15) no . 4_554
N1 O2 3.2152(16) no . 3_656
C1 O2 3.2816(17) no . 3_656
C1 C2 3.5499(16) no . 3_657
C2 O2 3.5346(12) no . 1_556
C2 C1 3.5499(16) no . 3_657
C3 F1 3.3766(19) no . 8_455
C3 F4 3.0761(17) no . 8_455
C4 F1 3.1552(15) no . 5_445
C4 F3 3.5317(12) no . 5_445
C4 F4 3.4182(19) no . 8_455
C5 O1 3.5069(16) no . 7_556
C5 O2 3.4844(15) no . 3_656
C7 F3 3.3896(16) no . 5_445
C7 C7 3.442(2) no . 7_556
C9 F2 3.4538(17) no . 2_655
C9 F4 3.3834(15) no . 2_655
C12 F2 3.3510(12) no . 2_655
C12 C13 3.5788(18) no . 3_666
C12 C14 3.3120(18) no . 3_666
C13 F2 3.0987(19) no . .
C13 F3 3.2908(17) no . .
C13 C12 3.5788(18) no . 3_666
C13 C13 3.429(2) no . 3_666
C13 C14 3.4383(19) no . 3_666
C13 C15 3.5976(17) no . 3_666
C14 F2 3.3346(19) no . .
C14 F3 3.2046(19) no . .
C14 F4 3.1367(13) no . 4_565
C14 O1 3.4449(13) no . 8_555
C14 C12 3.3120(18) no . 3_666
C14 C13 3.4383(19) no . 3_666
C15 F3 3.4469(14) no . 4_565
C15 F4 3.3162(14) no . 4_565
C15 O1 3.2374(15) no . 8_555
C15 C13 3.5976(17) no . 3_666
C16 F1 3.2834(17) no . 2_655
C16 F1 3.5571(18) no . 8_454
C16 F2 3.4610(19) no . 2_655
C16 F2 3.3540(15) no . 8_454
C17 F2 3.3986(17) no . .
Co1 H1 3.2287 no . .
Co1 H1 3.2287 no . 2_656
Co1 H15 3.1980 no . .
Co1 H15 3.1980 no . 2_656
O1 H7 2.5056 no . .
O1 H9 2.6687 no . .
O2 H17A 2.4780 no . .
O2 H17A 2.4780 no . 2_655
O2 H17B 3.0519 no . .
O2 H17B 3.0519 no . 2_655
O2 H17C 2.9226 no . .
O2 H17C 2.9226 no . 2_655
N1 H2 3.2498 no . .
N1 H4 3.2576 no . .
N2 H1 2.9053 no . 2_656
N2 H7 3.2426 no . .
N2 H9 3.2512 no . .
N2 H15 3.2426 no . 2_656
N3 H1 3.3788 no . 2_656
N3 H12 3.2592 no . .
N3 H14 3.2492 no . .
C1 H3 3.2526 no . .
C2 H4 3.2616 no . .
C3 H1 3.2405 no . .
C4 H2 3.2630 no . .
C4 H7 2.7631 no . .
C5 H1 3.1679 no . .
C5 H3 3.2596 no . .
C5 H7 2.7431 no . .
C6 H1 3.5486 no . 2_656
C6 H4 2.7223 no . .
C7 H4 2.7531 no . .
C7 H9 3.2970 no . .
C8 H16A 2.6478 no . .
C8 H16B 3.1960 no . .
C8 H16C 2.6139 no . .
C9 H7 3.2941 no . .
C9 H12 2.7649 no . .
C9 H16A 2.7454 no . .
C9 H16C 2.7497 no . .
C10 H1 3.0502 no . 2_656
C10 H12 2.7281 no . .
C11 H1 3.2109 no . 2_656
C11 H9 2.7514 no . .
C11 H13 3.2585 no . .
C11 H15 3.1761 no . .
C12 H9 2.7860 no . .
C12 H14 3.2662 no . .
C13 H15 3.2423 no . .
C14 H12 3.2653 no . .
C15 H13 3.2530 no . .
C16 H9 2.5298 no . .
C17 H17A 3.3737 no . 2_655
C17 H17B 2.6960 no . 2_655
C17 H17C 2.8754 no . 2_655
C18 H17A 2.0511 no . 2_655
C18 H17B 2.0511 no . 2_655
C18 H17C 2.0510 no . 2_655
H1 H2 2.3279 no . .
H2 H3 2.3567 no . .
H3 H4 2.3554 no . .
H4 H7 2.2122 no . .
H9 H12 2.2457 no . .
H9 H16A 2.2809 no . .
H9 H16B 3.5013 no . .
H9 H16C 2.3565 no . .
H12 H13 2.3590 no . .
H13 H14 2.3522 no . .
H14 H15 2.3309 no . .
H17B H17B 2.8004 no . 2_655
H17B H17C 2.6809 no . 2_655
H17C H17C 3.3540 no . 2_655
F1 H2 3.5246 no . 8_554
F1 H3 3.0108 no . 8_554
F1 H4 2.5192 no . 5_555
F1 H7 3.0508 no . 5_555
F1 H16A 2.6211 no . 2_655
F1 H16B 3.4895 no . 2_655
F1 H16B 3.4702 no . 8_555
F1 H16C 3.2685 no . 2_655
F1 H16C 2.8364 no . 8_555
F1 H17A 2.6694 no . 7_656
F2 H9 2.5273 no . 2_655
F2 H12 2.4014 no . 2_655
F2 H13 2.6693 no . .
F2 H14 3.1222 no . .
F2 H16A 3.0718 no . 2_655
F2 H16B 2.6812 no . 8_555
F2 H16C 2.9377 no . 2_655
F2 H16C 3.1453 no . 8_555
F2 H17B 2.8921 no . .
F2 H17C 3.1353 no . .
F3 H4 2.5838 no . 5_555
F3 H7 2.4449 no . 5_555
F3 H13 2.7238 no . .
F3 H14 2.5505 no . .
F3 H15 2.5949 no . 4_564
F4 H3 2.5190 no . 8_554
F4 H4 3.1751 no . 8_554
F4 H7 3.0938 no . 5_555
F4 H9 2.5899 no . 2_655
F4 H12 2.9392 no . 2_655
F4 H14 2.4884 no . 4_564
F4 H15 2.8196 no . 4_564
F4 H16A 2.8034 no . 2_655
O1 H3 3.2593 no . 4_554
O1 H14 3.2222 no . 8_454
O1 H15 2.8359 no . 8_454
O2 H2 2.6951 no . 1_554
O2 H2 2.6951 no . 2_656
N3 H13 3.4365 no . 3_666
C1 H2 2.9986 no . 3_657
C1 H17B 3.5037 no . 2_656
C2 H1 3.0993 no . 3_657
C2 H2 3.3467 no . 3_657
C2 H16A 3.3386 no . 7_556
C2 H17A 3.1634 no . 2_656
C2 H17B 3.5512 no . 2_656
C3 H16A 2.9393 no . 7_556
C3 H17A 3.5845 no . 3_656
C4 H16A 2.9512 no . 7_556
C4 H17A 3.4750 no . 3_656
C5 H16A 3.3705 no . 7_556
C6 H2 3.5890 no . 4_554
C6 H3 3.5922 no . 4_554
C7 H3 2.9490 no . 4_554
C7 H7 3.4955 no . 7_556
C8 H3 3.0851 no . 4_554
C8 H7 3.5313 no . 7_556
C9 H17C 2.9591 no . 2_655
C10 H17C 3.2440 no . 2_655
C11 H13 3.5849 no . 3_666
C11 H17C 3.3912 no . 2_655
C12 H14 3.3316 no . 3_666
C12 H17B 3.3308 no . .
C12 H17C 3.1095 no . 2_655
C13 H13 3.5298 no . 2_655
C13 H16B 3.4600 no . 8_555
C13 H17B 3.3428 no . .
C14 H12 3.4195 no . 3_666
C14 H16B 2.9214 no . 8_555
C15 H13 3.4271 no . 3_666
C15 H16B 3.2083 no . 8_555
C16 H14 3.4575 no . 8_454
C17 H2 3.1942 no . 2_656
C17 H9 3.5830 no . 2_655
C17 H12 3.3956 no . 2_655
C17 H16B 3.4318 no . 8_555
C18 H1 3.3573 no . 1_554
C18 H1 3.3573 no . 2_656
C18 H2 3.0482 no . 1_554
C18 H2 3.0482 no . 2_656
B1 H3 3.2746 no . 8_554
B1 H4 3.0837 no . 5_555
B1 H7 3.0014 no . 5_555
B1 H9 3.0452 no . 2_655
B1 H12 3.1532 no . 2_655
B1 H13 3.2252 no . .
B1 H14 3.2588 no . .
B1 H15 3.2322 no . 4_564
B1 H16A 2.9700 no . 2_655
B1 H16B 3.5373 no . 8_555
B1 H16C 3.4967 no . 2_655
B1 H16C 3.5225 no . 8_555
H1 C2 3.0993 no . 3_657
H1 C18 3.3573 no . 1_556
H1 H2 2.6307 no . 3_657
H1 H17B 3.2593 no . 2_656
H1 H17C 3.0645 no . 1_556
H2 F1 3.5246 no . 8_455
H2 O2 2.6951 no . 1_556
H2 C1 2.9986 no . 3_657
H2 C2 3.3467 no . 3_657
H2 C6 3.5890 no . 4_555
H2 C17 3.1942 no . 2_656
H2 C18 3.0482 no . 1_556
H2 H1 2.6307 no . 3_657
H2 H2 3.2781 no . 3_657
H2 H17A 2.7081 no . 2_656
H2 H17B 3.3600 no . 2_656
H3 F1 3.0108 no . 8_455
H3 F4 2.5190 no . 8_455
H3 O1 3.2593 no . 4_555
H3 C6 3.5922 no . 4_555
H3 C7 2.9490 no . 4_555
H3 C8 3.0851 no . 4_555
H3 B1 3.2746 no . 8_455
H3 H7 2.9705 no . 4_555
H3 H16A 3.2266 no . 7_556
H4 F1 2.5192 no . 5_445
H4 F3 2.5838 no . 5_445
H4 F4 3.1751 no . 8_455
H4 B1 3.0837 no . 5_445
H4 H14 3.4655 no . 5_445
H4 H16A 3.2372 no . 7_556
H4 H17A 3.5719 no . 3_656
H7 F1 3.0508 no . 5_445
H7 F3 2.4449 no . 5_445
H7 F4 3.0938 no . 5_445
H7 C7 3.4955 no . 7_556
H7 C8 3.5313 no . 7_556
H7 B1 3.0014 no . 5_445
H7 H3 2.9705 no . 4_554
H7 H15 3.1829 no . 8_454
H9 F2 2.5273 no . 2_655
H9 F4 2.5899 no . 2_655
H9 C17 3.5830 no . 2_655
H9 B1 3.0452 no . 2_655
H9 H17C 2.7619 no . 2_655
H12 F2 2.4014 no . 2_655
H12 F4 2.9392 no . 2_655
H12 C14 3.4195 no . 3_666
H12 C17 3.3956 no . 2_655
H12 B1 3.1532 no . 2_655
H12 H13 3.0287 no . 2_655
H12 H14 3.2964 no . 3_666
H12 H17B 3.4753 no . .
H12 H17B 3.2204 no . 2_655
H12 H17C 2.7024 no . 2_655
H13 F2 2.6693 no . .
H13 F3 2.7238 no . .
H13 N3 3.4365 no . 3_666
H13 C11 3.5849 no . 3_666
H13 C13 3.5298 no . 2_655
H13 C15 3.4271 no . 3_666
H13 B1 3.2252 no . .
H13 H12 3.0287 no . 2_655
H13 H13 2.8429 no . 2_655
H13 H17B 3.4732 no . .
H14 F2 3.1222 no . .
H14 F3 2.5505 no . .
H14 F4 2.4884 no . 4_565
H14 O1 3.2222 no . 8_555
H14 C12 3.3316 no . 3_666
H14 C16 3.4575 no . 8_555
H14 B1 3.2588 no . .
H14 H4 3.4655 no . 5_555
H14 H12 3.2964 no . 3_666
H14 H16B 2.9225 no . 8_555
H15 F3 2.5949 no . 4_565
H15 F4 2.8196 no . 4_565
H15 O1 2.8359 no . 8_555
H15 B1 3.2322 no . 4_565
H15 H7 3.1829 no . 8_555
H15 H16B 3.3979 no . 8_555
H16A F1 2.6211 no . 2_655
H16A F2 3.0718 no . 2_655
H16A F4 2.8034 no . 2_655
H16A C2 3.3386 no . 7_556
H16A C3 2.9393 no . 7_556
H16A C4 2.9512 no . 7_556
H16A C5 3.3705 no . 7_556
H16A B1 2.9700 no . 2_655
H16A H3 3.2266 no . 7_556
H16A H4 3.2372 no . 7_556
H16A H17A 3.5023 no . 8_454
H16B F1 3.4895 no . 2_655
H16B F1 3.4702 no . 8_454
H16B F2 2.6812 no . 8_454
H16B C13 3.4600 no . 8_454
H16B C14 2.9214 no . 8_454
H16B C15 3.2083 no . 8_454
H16B C17 3.4318 no . 8_454
H16B B1 3.5373 no . 8_454
H16B H14 2.9225 no . 8_454
H16B H15 3.3979 no . 8_454
H16B H16C 3.5957 no . 7_555
H16B H17A 3.2444 no . 8_454
H16B H17B 2.7724 no . 8_454
H16C F1 3.2685 no . 2_655
H16C F1 2.8364 no . 8_454
H16C F2 2.9377 no . 2_655
H16C F2 3.1453 no . 8_454
H16C B1 3.4967 no . 2_655
H16C B1 3.5225 no . 8_454
H16C H16B 3.5957 no . 7_555
H16C H16C 3.1624 no . 7_555
H16C H17A 3.2045 no . 2_655
H16C H17C 3.2642 no . 2_655
H17A F1 2.6694 no . 7_656
H17A C2 3.1634 no . 2_656
H17A C3 3.5845 no . 3_656
H17A C4 3.4750 no . 3_656
H17A H2 2.7081 no . 2_656
H17A H4 3.5719 no . 3_656
H17A H16A 3.5023 no . 8_555
H17A H16B 3.2444 no . 8_555
H17A H16C 3.2045 no . 2_655
H17B F2 2.8921 no . .
H17B C1 3.5037 no . 2_656
H17B C2 3.5512 no . 2_656
H17B C12 3.3308 no . .
H17B C13 3.3428 no . .
H17B H1 3.2593 no . 2_656
H17B H2 3.3600 no . 2_656
H17B H12 3.4753 no . .
H17B H12 3.2204 no . 2_655
H17B H13 3.4732 no . .
H17B H16B 2.7724 no . 8_555
H17C F2 3.1353 no . .
H17C C9 2.9591 no . 2_655
H17C C10 3.2440 no . 2_655
H17C C11 3.3912 no . 2_655
H17C C12 3.1095 no . 2_655
H17C H1 3.0645 no . 1_554
H17C H9 2.7619 no . 2_655
H17C H12 2.7024 no . 2_655
H17C H16C 3.2642 no . 2_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================


