# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1455343'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'aqua(2,6-bis(1,1-bis(2-pyrazyl)ethyl)pyrazine)cobalt(II) trifluoromethanesulfonate'
_chemical_name_common            '[(PZ5Me2)Co(OH2)](OTf)2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 Co F6 N13 O7 S2'
_chemical_formula_sum            'C32 H31 Co F6 N13 O7 S2'
_chemical_formula_weight         946.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   13.9091(7)
_cell_length_b                   18.0464(9)
_cell_length_c                   16.7575(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.296(2)
_cell_angle_gamma                90.00
_cell_volume                     3863.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      68.05

_exptl_crystal_description       shards
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1932
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3604
_exptl_absorpt_correction_T_max  0.4000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            30862
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         68.33
_reflns_number_total             6876
_reflns_number_gt                6053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0161P)²+36.6384P] 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         6876
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
C27 C 0.3034(6) 0.6183(4) 0.3321(4) 0.0358(17) Uani 1 1 d . . .
C28 C 0.3023(5) 0.6963(4) 0.3526(5) 0.0279(14) Uani 1 1 d . . .
H28A H 0.2467 0.7055 0.3734 0.042 Uiso 1 1 calc R . .
H28B H 0.2894 0.7259 0.3004 0.042 Uiso 1 1 calc R . .
H28C H 0.3700 0.7101 0.3980 0.042 Uiso 1 1 calc R . .
C29 C 0.2540(5) 0.0382(3) 0.2867(5) 0.0222(13) Uani 1 1 d . . .
C30 C 0.3040(5) 0.0232(4) 0.3790(4) 0.0244(13) Uani 1 1 d . . .
H30A H 0.3759 0.0421 0.4015 0.037 Uiso 1 1 calc R . .
H30B H 0.3051 -0.0304 0.3889 0.037 Uiso 1 1 calc R . .
H30C H 0.2650 0.0478 0.4090 0.037 Uiso 1 1 calc R . .
C31 C 0.2110(5) 0.8774(3) 0.1753(5) 0.0289(15) Uani 1 1 d . . .
C32 C 0.1590(5) 0.8975(4) 0.0835(4) 0.0293(15) Uani 1 1 d . . .
H32A H 0.2070 0.9268 0.0663 0.044 Uiso 1 1 calc R . .
H32B H 0.0963 0.9269 0.0747 0.044 Uiso 1 1 calc R . .
H32C H 0.1389 0.8524 0.0482 0.044 Uiso 1 1 calc R . .
N11 N 0.3058(7) 0.5565(4) 0.3177(5) 0.064(2) Uani 1 1 d . . .
N12 N 0.2141(5) 0.0517(3) 0.2133(4) 0.0307(13) Uani 1 1 d . . .
N13 N 0.2528(6) 0.8625(4) 0.2458(4) 0.0506(18) Uani 1 1 d . . .
O7 O 0.3081(3) 0.2521(2) 0.3664(3) 0.0183(9) Uani 1 1 d . . .
H7A H 0.373(7) 0.241(5) 0.398(5) 0.04(2) Uiso 1 1 d . . .
H7B H 0.274(6) 0.227(5) 0.386(5) 0.04(2) Uiso 1 1 d . . .
C1 C 0.0954(4) 0.2166(3) 0.1881(4) 0.0177(12) Uani 1 1 d . . .
H1 H 0.1513 0.1826 0.2140 0.021 Uiso 1 1 calc R . .
C2 C -0.0019(5) 0.1900(3) 0.1339(4) 0.0204(12) Uani 1 1 d . . .
H2 H -0.0110 0.1382 0.1231 0.025 Uiso 1 1 calc R . .
C3 C -0.0663(4) 0.3072(3) 0.1136(4) 0.0208(13) Uani 1 1 d . . .
H3 H -0.1226 0.3408 0.0869 0.025 Uiso 1 1 calc R . .
C4 C 0.0312(4) 0.3355(3) 0.1693(4) 0.0144(11) Uani 1 1 d . . .
C5 C 0.0495(4) 0.4180(3) 0.1925(4) 0.0151(11) Uani 1 1 d . . .
C6 C -0.0546(4) 0.4609(3) 0.1528(4) 0.0181(12) Uani 1 1 d . . .
H6A H -0.0805 0.4593 0.0893 0.027 Uiso 1 1 calc R . .
H6B H -0.0433 0.5125 0.1724 0.027 Uiso 1 1 calc R . .
H6C H -0.1062 0.4381 0.1715 0.027 Uiso 1 1 calc R . .
C7 C 0.0945(4) 0.4267(3) 0.2924(4) 0.0138(11) Uani 1 1 d . . .
C8 C 0.0443(5) 0.4664(3) 0.3351(4) 0.0208(13) Uani 1 1 d . . .
H8 H -0.0193 0.4907 0.3011 0.025 Uiso 1 1 calc R . .
C9 C 0.1675(5) 0.4345(4) 0.4672(4) 0.0221(13) Uani 1 1 d . . .
H9 H 0.1944 0.4349 0.5289 0.027 Uiso 1 1 calc R . .
C10 C 0.2190(4) 0.3947(3) 0.4258(4) 0.0164(12) Uani 1 1 d . . .
H10 H 0.2813 0.3689 0.4601 0.020 Uiso 1 1 calc R . .
C11 C 0.1295(4) 0.4494(3) 0.1584(3) 0.0134(11) Uani 1 1 d . . .
C12 C 0.1055(4) 0.5103(3) 0.1026(4) 0.0172(12) Uani 1 1 d . . .
H12 H 0.0400 0.5344 0.0877 0.021 Uiso 1 1 calc R . .
C13 C 0.2626(4) 0.5012(3) 0.0926(4) 0.0180(12) Uani 1 1 d . . .
H13 H 0.3110 0.5181 0.0694 0.022 Uiso 1 1 calc R . .
C14 C 0.2900(4) 0.4412(3) 0.1495(4) 0.0134(11) Uani 1 1 d . . .
C15 C 0.3977(4) 0.4031(3) 0.1780(4) 0.0142(11) Uani 1 1 d . . .
C16 C 0.4602(4) 0.4363(3) 0.1289(4) 0.0159(12) Uani 1 1 d . . .
H16A H 0.4675 0.4898 0.1389 0.024 Uiso 1 1 calc R . .
H16B H 0.4233 0.4266 0.0666 0.024 Uiso 1 1 calc R . .
H16C H 0.5298 0.4134 0.1498 0.024 Uiso 1 1 calc R . .
C17 C 0.4551(4) 0.4165(3) 0.2762(4) 0.0140(11) Uani 1 1 d . . .
C18 C 0.5450(4) 0.4608(3) 0.3109(4) 0.0201(13) Uani 1 1 d . . .
H18 H 0.5714 0.4827 0.2720 0.024 Uiso 1 1 calc R . .
C19 C 0.5570(4) 0.4406(3) 0.4473(4) 0.0208(13) Uani 1 1 d . . .
H19 H 0.5916 0.4477 0.5083 0.025 Uiso 1 1 calc R . .
C20 C 0.4680(4) 0.3961(3) 0.4157(4) 0.0158(12) Uani 1 1 d . . .
H20 H 0.4443 0.3725 0.4552 0.019 Uiso 1 1 calc R . .
C21 C 0.3862(4) 0.3191(3) 0.1604(4) 0.0131(11) Uani 1 1 d . . .
C22 C 0.4254(4) 0.2826(3) 0.1061(4) 0.0194(12) Uani 1 1 d . . .
H22 H 0.4565 0.3115 0.0754 0.023 Uiso 1 1 calc R . .
C23 C 0.3812(4) 0.1700(3) 0.1423(4) 0.0177(12) Uani 1 1 d . . .
H23 H 0.3806 0.1174 0.1393 0.021 Uiso 1 1 calc R . .
C24 C 0.3403(4) 0.2052(3) 0.1957(4) 0.0168(12) Uani 1 1 d . . .
H24 H 0.3111 0.1758 0.2275 0.020 Uiso 1 1 calc R . .
N1 N 0.1128(3) 0.2888(3) 0.2051(3) 0.0135(9) Uani 1 1 d . . .
N2 N -0.0830(4) 0.2351(3) 0.0966(3) 0.0225(11) Uani 1 1 d . . .
N3 N 0.1845(3) 0.3910(3) 0.3392(3) 0.0131(9) Uani 1 1 d . . .
N4 N 0.0803(4) 0.4724(3) 0.4220(3) 0.0256(12) Uani 1 1 d . . .
N5 N 0.2227(3) 0.4171(2) 0.1821(3) 0.0113(9) Uani 1 1 d . . .
N6 N 0.1715(4) 0.5354(3) 0.0697(3) 0.0184(10) Uani 1 1 d . . .
N7 N 0.4157(3) 0.3864(2) 0.3306(3) 0.0125(9) Uani 1 1 d . . .
N8 N 0.5952(4) 0.4735(3) 0.3953(3) 0.0216(11) Uani 1 1 d . . .
N9 N 0.3404(3) 0.2788(2) 0.2040(3) 0.0136(10) Uani 1 1 d . . .
N10 N 0.4215(4) 0.2092(3) 0.0951(3) 0.0187(10) Uani 1 1 d . . .
Co1 Co 0.26560(6) 0.33194(5) 0.27538(6) 0.0111(2) Uani 1 1 d . . .
C25 C 0.3613(4) 0.7194(4) 0.1200(4) 0.0223(13) Uani 1 1 d . . .
O1 O 0.5010(4) 0.6182(2) 0.1430(3) 0.0289(10) Uani 1 1 d . . .
O2 O 0.3554(4) 0.6257(3) 0.0016(3) 0.0302(11) Uani 1 1 d . . .
O3 O 0.4908(3) 0.7195(2) 0.0450(3) 0.0218(9) Uani 1 1 d . . .
F1 F 0.4255(3) 0.7593(2) 0.1863(2) 0.0280(8) Uani 1 1 d . . .
F2 F 0.2974(3) 0.7656(3) 0.0624(3) 0.0524(13) Uani 1 1 d . . .
F3 F 0.3057(3) 0.6770(3) 0.1504(3) 0.0480(12) Uani 1 1 d . . .
S2 S 0.43453(11) 0.66377(8) 0.07209(9) 0.0172(3) Uani 1 1 d . . .
C26 C -0.0120(5) 0.2829(3) 0.8720(4) 0.0227(13) Uani 1 1 d . . .
O4 O 0.1489(4) 0.2472(3) 1.0090(3) 0.0345(11) Uani 1 1 d . . .
O5 O 0.1742(3) 0.3295(2) 0.9045(3) 0.0312(11) Uani 1 1 d . . .
O6 O 0.0859(3) 0.3746(2) 0.9932(3) 0.0226(9) Uani 1 1 d . . .
F4 F -0.0025(3) 0.2215(2) 0.8314(3) 0.0344(9) Uani 1 1 d . . .
F5 F -0.0506(3) 0.3355(2) 0.8111(3) 0.0401(10) Uani 1 1 d . . .
F6 F -0.0819(3) 0.2708(2) 0.9054(3) 0.0409(11) Uani 1 1 d . . .
S3 S 0.11327(10) 0.31127(8) 0.95491(9) 0.0177(3) Uani 1 1 d . . .


_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
C27 N11 1.145(10) . ?
C27 C28 1.451(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N12 1.158(8) . ?
C29 C30 1.448(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N13 1.123(9) . ?
C31 C32 1.464(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7 Co1 2.010(4) . ?
O7 H7A 0.87(9) . ?
O7 H7B 0.81(9) . ?
C1 N1 1.335(7) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9500 . ?
C2 N2 1.330(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.333(8) . ?
C3 C4 1.404(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.348(7) . ?
C4 C5 1.535(8) . ?
C5 C6 1.541(7) . ?
C5 C11 1.545(7) . ?
C5 C7 1.546(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N3 1.350(7) . ?
C7 C8 1.381(8) . ?
C8 N4 1.344(8) . ?
C8 H8 0.9500 . ?
C9 N4 1.337(8) . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 N3 1.338(7) . ?
C10 H10 0.9500 . ?
C11 N5 1.331(7) . ?
C11 C12 1.396(8) . ?
C12 N6 1.323(7) . ?
C12 H12 0.9500 . ?
C13 N6 1.323(7) . ?
C13 C14 1.393(8) . ?
C13 H13 0.9500 . ?
C14 N5 1.331(7) . ?
C14 C15 1.542(7) . ?
C15 C16 1.535(7) . ?
C15 C17 1.537(8) . ?
C15 C21 1.541(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N7 1.350(7) . ?
C17 C18 1.402(8) . ?
C18 N8 1.327(8) . ?
C18 H18 0.9500 . ?
C19 N8 1.326(8) . ?
C19 C20 1.393(8) . ?
C19 H19 0.9500 . ?
C20 N7 1.331(7) . ?
C20 H20 0.9500 . ?
C21 N9 1.355(7) . ?
C21 C22 1.398(8) . ?
C22 N10 1.335(8) . ?
C22 H22 0.9500 . ?
C23 N10 1.338(7) . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 N9 1.335(7) . ?
C24 H24 0.9500 . ?
N1 Co1 2.128(5) . ?
N3 Co1 2.122(5) . ?
N5 Co1 2.103(5) . ?
N7 Co1 2.156(4) . ?
N9 Co1 2.102(5) . ?
C25 F2 1.318(8) . ?
C25 F3 1.324(7) . ?
C25 F1 1.330(7) . ?
C25 S2 1.826(6) . ?
O1 S2 1.440(5) . ?
O2 S2 1.432(4) . ?
O3 S2 1.453(4) . ?
C26 F6 1.318(7) . ?
C26 F4 1.335(7) . ?
C26 F5 1.340(8) . ?
C26 S3 1.821(6) . ?
O4 S3 1.432(5) . ?
O5 S3 1.452(5) . ?
O6 S3 1.434(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 C27 C28 178.5(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 C29 C30 178.6(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C31 C32 178.5(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Co1 O7 H7A 123(5) . . ?
Co1 O7 H7B 131(6) . . ?
H7A O7 H7B 106(8) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C2 C1 121.6(6) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N2 C3 C4 122.5(5) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 119.4(5) . . ?
N1 C4 C5 117.8(5) . . ?
C3 C4 C5 122.8(5) . . ?
C4 C5 C6 110.1(5) . . ?
C4 C5 C11 109.5(4) . . ?
C6 C5 C11 110.3(5) . . ?
C4 C5 C7 109.2(4) . . ?
C6 C5 C7 109.0(4) . . ?
C11 C5 C7 108.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 119.3(5) . . ?
N3 C7 C5 117.8(5) . . ?
C8 C7 C5 122.8(5) . . ?
N4 C8 C7 123.8(5) . . ?
N4 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N4 C9 C10 121.1(5) . . ?
N4 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N3 C10 C9 122.5(5) . . ?
N3 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N5 C11 C12 119.4(5) . . ?
N5 C11 C5 119.2(5) . . ?
C12 C11 C5 121.4(5) . . ?
N6 C12 C11 121.9(5) . . ?
N6 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N6 C13 C14 122.2(5) . . ?
N6 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N5 C14 C13 119.3(5) . . ?
N5 C14 C15 118.8(5) . . ?
C13 C14 C15 121.9(5) . . ?
C16 C15 C17 110.4(4) . . ?
C16 C15 C21 108.6(4) . . ?
C17 C15 C21 109.3(4) . . ?
C16 C15 C14 110.3(4) . . ?
C17 C15 C14 106.9(4) . . ?
C21 C15 C14 111.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 118.9(5) . . ?
N7 C17 C15 118.8(5) . . ?
C18 C17 C15 122.2(5) . . ?
N8 C18 C17 123.2(5) . . ?
N8 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N8 C19 C20 122.3(5) . . ?
N8 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
N7 C20 C19 120.7(5) . . ?
N7 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N9 C21 C22 119.0(5) . . ?
N9 C21 C15 117.5(5) . . ?
C22 C21 C15 123.5(5) . . ?
N10 C22 C21 123.6(5) . . ?
N10 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N10 C23 C24 120.9(5) . . ?
N10 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N9 C24 C23 122.5(5) . . ?
N9 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C1 N1 C4 117.7(5) . . ?
C1 N1 Co1 122.1(4) . . ?
C4 N1 Co1 119.9(4) . . ?
C2 N2 C3 117.0(5) . . ?
C10 N3 C7 117.3(5) . . ?
C10 N3 Co1 122.5(4) . . ?
C7 N3 Co1 120.2(4) . . ?
C9 N4 C8 116.0(5) . . ?
C14 N5 C11 119.7(5) . . ?
C14 N5 Co1 120.3(4) . . ?
C11 N5 Co1 119.9(4) . . ?
C13 N6 C12 117.5(5) . . ?
C20 N7 C17 118.3(5) . . ?
C20 N7 Co1 123.1(4) . . ?
C17 N7 Co1 118.5(4) . . ?
C19 N8 C18 116.4(5) . . ?
C24 N9 C21 117.4(5) . . ?
C24 N9 Co1 122.2(4) . . ?
C21 N9 Co1 120.4(4) . . ?
C22 N10 C23 116.4(5) . . ?
O7 Co1 N9 92.39(17) . . ?
O7 Co1 N5 178.81(18) . . ?
N9 Co1 N5 88.24(17) . . ?
O7 Co1 N3 91.89(17) . . ?
N9 Co1 N3 175.62(18) . . ?
N5 Co1 N3 87.49(17) . . ?
O7 Co1 N1 95.05(18) . . ?
N9 Co1 N1 97.39(18) . . ?
N5 Co1 N1 85.87(17) . . ?
N3 Co1 N1 81.34(17) . . ?
O7 Co1 N7 93.23(18) . . ?
N9 Co1 N7 80.73(17) . . ?
N5 Co1 N7 85.88(17) . . ?
N3 Co1 N7 99.92(17) . . ?
N1 Co1 N7 171.59(18) . . ?
F2 C25 F3 108.6(5) . . ?
F2 C25 F1 107.7(5) . . ?
F3 C25 F1 107.0(5) . . ?
F2 C25 S2 111.0(4) . . ?
F3 C25 S2 111.3(4) . . ?
F1 C25 S2 111.0(4) . . ?
O2 S2 O1 116.1(3) . . ?
O2 S2 O3 114.0(3) . . ?
O1 S2 O3 113.8(3) . . ?
O2 S2 C25 104.2(3) . . ?
O1 S2 C25 103.9(3) . . ?
O3 S2 C25 102.7(3) . . ?
F6 C26 F4 108.5(5) . . ?
F6 C26 F5 107.5(5) . . ?
F4 C26 F5 106.9(5) . . ?
F6 C26 S3 111.5(4) . . ?
F4 C26 S3 111.4(4) . . ?
F5 C26 S3 110.9(4) . . ?
O4 S3 O6 116.6(3) . . ?
O4 S3 O5 114.6(3) . . ?
O6 S3 O5 113.5(3) . . ?
O4 S3 C26 104.1(3) . . ?
O6 S3 C26 102.8(3) . . ?
O5 S3 C26 102.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.112

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
