# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_s1918k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[CoCl(6-MeTPA)]PF6'
_chemical_formula_moiety         'C19 H20 Cl Co N4 1+, F6 P 1-'
_chemical_formula_sum            'C19 H20 Cl Co F6 N4 P'
_chemical_formula_weight         543.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6304(13)
_cell_length_b                   13.4681(13)
_cell_length_c                   13.6781(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.219(14)
_cell_angle_gamma                90.00
_cell_volume                     2191.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.00

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17023
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.36
_reflns_number_total             4449
_reflns_number_gt                4303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
 HFIX utility of SHELXTL was used for hydrogen refinement.
 Max residual peak close to Cl1 (87 pm)
;

_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)+(0.0440P)²+5.4842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4449
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06895(3) 0.70340(3) 0.20759(3) 0.01932(13) Uani 1 d . . .
Cl1 Cl 0.01032(7) 0.83943(7) 0.09033(7) 0.0339(2) Uani 1 d . . .
N1 N 0.0559(2) 0.7717(2) 0.3376(2) 0.0237(5) Uani 1 d . . .
N2 N 0.2247(2) 0.6815(2) 0.2174(2) 0.0228(5) Uani 1 d . . .
N3 N 0.1490(2) 0.59667(19) 0.3456(2) 0.0212(5) Uani 1 d . . .
N4 N -0.0352(2) 0.57789(19) 0.1415(2) 0.0202(5) Uani 1 d . . .
C8 C 0.2650(3) 0.7399(3) 0.1652(3) 0.0281(7) Uani 1 d . . .
H8 H 0.2186 0.7913 0.1174 0.034 Uiso 1 calc R . .
C13 C -0.0282(2) 0.5122(2) 0.2194(2) 0.0216(6) Uani 1 d . . .
C9 C 0.2888(3) 0.6080(2) 0.2835(2) 0.0243(6) Uani 1 d . . .
C6 C 0.2016(3) 0.6545(2) 0.4502(2) 0.0246(6) Uani 1 d . . .
H6A H 0.2739 0.6826 0.4626 0.029 Uiso 1 calc R . .
H6B H 0.2169 0.6109 0.5144 0.029 Uiso 1 calc R . .
C1 C 0.1237(3) 0.7369(2) 0.4421(2) 0.0238(6) Uani 1 d . . .
C18 C -0.1142(3) 0.5622(2) 0.0328(3) 0.0254(6) Uani 1 d . . .
C10 C 0.3976(3) 0.5922(3) 0.3032(3) 0.0303(7) Uani 1 d . . .
H10 H 0.4428 0.5408 0.3519 0.036 Uiso 1 calc R . .
C14 C -0.1836(3) 0.4186(3) 0.0838(3) 0.0314(7) Uani 1 d . . .
H14 H -0.2356 0.3653 0.0640 0.038 Uiso 1 calc R . .
C15 C 0.0583(2) 0.5325(2) 0.3392(2) 0.0223(6) Uani 1 d . . .
H15A H 0.0218 0.5654 0.3779 0.027 Uiso 1 calc R . .
H15B H 0.0906 0.4690 0.3779 0.027 Uiso 1 calc R . .
C16 C -0.1901(3) 0.4847(3) 0.0036(3) 0.0307(7) Uani 1 d . . .
H16 H -0.2471 0.4769 -0.0721 0.037 Uiso 1 calc R . .
C7 C 0.2339(3) 0.5409(3) 0.3316(3) 0.0263(7) Uani 1 d . . .
H7A H 0.1980 0.4840 0.2807 0.032 Uiso 1 calc R . .
H7B H 0.2916 0.5147 0.4050 0.032 Uiso 1 calc R . .
C4 C -0.0241(3) 0.8860(3) 0.4125(3) 0.0357(8) Uani 1 d . . .
H4 H -0.0767 0.9373 0.4001 0.043 Uiso 1 calc R . .
C17 C -0.0997(3) 0.4316(2) 0.1934(3) 0.0263(7) Uani 1 d . . .
H17 H -0.0912 0.3860 0.2500 0.032 Uiso 1 calc R . .
C2 C 0.1215(3) 0.7762(3) 0.5346(3) 0.0319(8) Uani 1 d . . .
H2 H 0.1711 0.7519 0.6077 0.038 Uiso 1 calc R . .
C11 C 0.3715(3) 0.7274(3) 0.1790(3) 0.0337(8) Uani 1 d . . .
H11 H 0.3978 0.7687 0.1404 0.040 Uiso 1 calc R . .
C5 C -0.0165(3) 0.8449(2) 0.3235(3) 0.0294(7) Uani 1 d . . .
H5 H -0.0643 0.8694 0.2501 0.035 Uiso 1 calc R . .
C12 C 0.4389(3) 0.6537(3) 0.2499(3) 0.0359(8) Uani 1 d . . .
H12 H 0.5133 0.6450 0.2623 0.043 Uiso 1 calc R . .
C3 C 0.0459(3) 0.8513(3) 0.5191(3) 0.0371(8) Uani 1 d . . .
H3 H 0.0423 0.8787 0.5813 0.045 Uiso 1 calc R . .
C19 C -0.1131(3) 0.6268(3) -0.0569(3) 0.0361(8) Uani 1 d . . .
H19A H -0.0944 0.6952 -0.0294 0.054 Uiso 1 calc R . .
H19B H -0.1875 0.6254 -0.1239 0.054 Uiso 1 calc R . .
H19C H -0.0568 0.6018 -0.0756 0.054 Uiso 1 calc R . .
P1 P 0.72244(6) 0.11153(6) 0.14054(6) 0.02178(18) Uani 1 d . . .
F1 F 0.79844(19) 0.20987(15) 0.18112(19) 0.0397(5) Uani 1 d . . .
F2 F 0.6207(2) 0.1716(2) 0.04503(19) 0.0540(7) Uani 1 d . . .
F3 F 0.64831(18) 0.01244(17) 0.10163(18) 0.0407(5) Uani 1 d . . .
F4 F 0.8251(2) 0.05020(18) 0.23425(19) 0.0518(6) Uani 1 d . . .
F5 F 0.76809(18) 0.08830(17) 0.05483(18) 0.0404(5) Uani 1 d . . .
F6 F 0.67800(19) 0.13573(18) 0.22595(18) 0.0440(6) Uani 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
Co1 N2 2.082(3) . ?
Co1 N1 2.086(3) . ?
Co1 N4 2.106(3) . ?
Co1 N3 2.193(3) . ?
Co1 Cl1 2.3057(9) . ?
N1 C5 1.341(4) . ?
N1 C1 1.352(4) . ?
N2 C9 1.337(4) . ?
N2 C8 1.347(4) . ?
N3 C7 1.468(4) . ?
N3 C6 1.473(4) . ?
N3 C15 1.476(4) . ?
N4 C13 1.353(4) . ?
N4 C18 1.360(4) . ?
C8 C11 1.380(5) . ?
C8 H8 0.9500 . ?
C13 C17 1.384(4) . ?
C13 C15 1.504(4) . ?
C9 C10 1.389(4) . ?
C9 C7 1.512(4) . ?
C6 C1 1.501(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.385(4) . ?
C18 C16 1.385(5) . ?
C18 C19 1.511(5) . ?
C10 C12 1.391(5) . ?
C10 H10 0.9500 . ?
C14 C16 1.380(5) . ?
C14 C17 1.384(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 C3 1.376(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C2 C3 1.385(5) . ?
C2 H2 0.9500 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
P1 F2 1.586(2) . ?
P1 F6 1.590(2) . ?
P1 F4 1.591(2) . ?
P1 F3 1.600(2) . ?
P1 F5 1.604(2) . ?
P1 F1 1.604(2) . ?

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
N2 Co1 N1 121.09(10) . . ?
N2 Co1 N4 111.45(10) . . ?
N1 Co1 N4 113.60(10) . . ?
N2 Co1 N3 77.76(10) . . ?
N1 Co1 N3 76.63(10) . . ?
N4 Co1 N3 77.97(10) . . ?
N2 Co1 Cl1 98.84(8) . . ?
N1 Co1 Cl1 95.62(8) . . ?
N4 Co1 Cl1 114.01(7) . . ?
N3 Co1 Cl1 167.81(7) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Co1 124.4(2) . . ?
C1 N1 Co1 116.8(2) . . ?
C9 N2 C8 119.4(3) . . ?
C9 N2 Co1 117.2(2) . . ?
C8 N2 Co1 123.3(2) . . ?
C7 N3 C6 111.0(2) . . ?
C7 N3 C15 112.6(2) . . ?
C6 N3 C15 111.3(2) . . ?
C7 N3 Co1 108.41(18) . . ?
C6 N3 Co1 106.93(19) . . ?
C15 N3 Co1 106.37(17) . . ?
C13 N4 C18 118.2(3) . . ?
C13 N4 Co1 114.39(19) . . ?
C18 N4 Co1 127.0(2) . . ?
N2 C8 C11 122.0(3) . . ?
N2 C8 H8 119.0 . . ?
C11 C8 H8 119.0 . . ?
N4 C13 C17 122.7(3) . . ?
N4 C13 C15 117.1(3) . . ?
C17 C13 C15 120.1(3) . . ?
N2 C9 C10 121.8(3) . . ?
N2 C9 C7 116.0(3) . . ?
C10 C9 C7 122.2(3) . . ?
N3 C6 C1 109.2(2) . . ?
N3 C6 H6A 109.8 . . ?
C1 C6 H6A 109.8 . . ?
N3 C6 H6B 109.8 . . ?
C1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C6 115.3(3) . . ?
C2 C1 C6 123.0(3) . . ?
N4 C18 C16 120.9(3) . . ?
N4 C18 C19 118.8(3) . . ?
C16 C18 C19 120.2(3) . . ?
C9 C10 C12 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C12 C10 H10 120.8 . . ?
C16 C14 C17 118.5(3) . . ?
C16 C14 H14 120.8 . . ?
C17 C14 H14 120.8 . . ?
N3 C15 C13 111.1(2) . . ?
N3 C15 H15A 109.4 . . ?
C13 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C13 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14 C16 C18 120.5(3) . . ?
C14 C16 H16 119.7 . . ?
C18 C16 H16 119.7 . . ?
N3 C7 C9 109.9(3) . . ?
N3 C7 H7A 109.7 . . ?
C9 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C9 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C14 C17 C13 119.0(3) . . ?
C14 C17 H17 120.5 . . ?
C13 C17 H17 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C12 C11 C8 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C8 C11 H11 120.6 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 C12 C10 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C10 C12 H12 120.1 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F2 P1 F6 90.40(14) . . ?
F2 P1 F4 178.70(15) . . ?
F6 P1 F4 90.85(14) . . ?
F2 P1 F3 89.70(14) . . ?
F6 P1 F3 90.58(11) . . ?
F4 P1 F3 89.95(13) . . ?
F2 P1 F5 89.59(13) . . ?
F6 P1 F5 179.33(12) . . ?
F4 P1 F5 89.16(14) . . ?
F3 P1 F5 90.08(11) . . ?
F2 P1 F1 91.24(14) . . ?
F6 P1 F1 89.42(11) . . ?
F4 P1 F1 89.11(13) . . ?
F3 P1 F1 179.06(14) . . ?
F5 P1 F1 89.91(11) . . ?

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
N2 Co1 N1 C5 132.6(3) . . . . ?
N4 Co1 N1 C5 -90.6(3) . . . . ?
N3 Co1 N1 C5 -160.8(3) . . . . ?
Cl1 Co1 N1 C5 28.7(3) . . . . ?
N2 Co1 N1 C1 -49.3(3) . . . . ?
N4 Co1 N1 C1 87.5(2) . . . . ?
N3 Co1 N1 C1 17.3(2) . . . . ?
Cl1 Co1 N1 C1 -153.2(2) . . . . ?
N1 Co1 N2 C9 75.8(2) . . . . ?
N4 Co1 N2 C9 -61.9(2) . . . . ?
N3 Co1 N2 C9 9.8(2) . . . . ?
Cl1 Co1 N2 C9 177.9(2) . . . . ?
N1 Co1 N2 C8 -101.0(3) . . . . ?
N4 Co1 N2 C8 121.3(2) . . . . ?
N3 Co1 N2 C8 -167.0(3) . . . . ?
Cl1 Co1 N2 C8 1.1(2) . . . . ?
N2 Co1 N3 C7 -24.91(19) . . . . ?
N1 Co1 N3 C7 -151.4(2) . . . . ?
N4 Co1 N3 C7 90.5(2) . . . . ?
Cl1 Co1 N3 C7 -99.9(4) . . . . ?
N2 Co1 N3 C6 94.78(19) . . . . ?
N1 Co1 N3 C6 -31.71(18) . . . . ?
N4 Co1 N3 C6 -149.83(19) . . . . ?
Cl1 Co1 N3 C6 19.8(4) . . . . ?
N2 Co1 N3 C15 -146.2(2) . . . . ?
N1 Co1 N3 C15 87.28(19) . . . . ?
N4 Co1 N3 C15 -30.84(18) . . . . ?
Cl1 Co1 N3 C15 138.8(3) . . . . ?
N2 Co1 N4 C13 91.9(2) . . . . ?
N1 Co1 N4 C13 -49.0(2) . . . . ?
N3 Co1 N4 C13 20.4(2) . . . . ?
Cl1 Co1 N4 C13 -157.20(18) . . . . ?
N2 Co1 N4 C18 -95.2(2) . . . . ?
N1 Co1 N4 C18 123.8(2) . . . . ?
N3 Co1 N4 C18 -166.7(3) . . . . ?
Cl1 Co1 N4 C18 15.7(3) . . . . ?
C9 N2 C8 C11 -1.0(5) . . . . ?
Co1 N2 C8 C11 175.8(2) . . . . ?
C18 N4 C13 C17 -1.5(4) . . . . ?
Co1 N4 C13 C17 172.0(2) . . . . ?
C18 N4 C13 C15 -178.7(3) . . . . ?
Co1 N4 C13 C15 -5.2(3) . . . . ?
C8 N2 C9 C10 2.4(5) . . . . ?
Co1 N2 C9 C10 -174.6(2) . . . . ?
C8 N2 C9 C7 -175.4(3) . . . . ?
Co1 N2 C9 C7 7.7(3) . . . . ?
C7 N3 C6 C1 159.2(2) . . . . ?
C15 N3 C6 C1 -74.6(3) . . . . ?
Co1 N3 C6 C1 41.1(3) . . . . ?
C5 N1 C1 C2 -1.2(5) . . . . ?
Co1 N1 C1 C2 -179.5(2) . . . . ?
C5 N1 C1 C6 179.6(3) . . . . ?
Co1 N1 C1 C6 1.3(3) . . . . ?
N3 C6 C1 N1 -29.6(4) . . . . ?
N3 C6 C1 C2 151.2(3) . . . . ?
C13 N4 C18 C16 3.9(4) . . . . ?
Co1 N4 C18 C16 -168.7(2) . . . . ?
C13 N4 C18 C19 -172.1(3) . . . . ?
Co1 N4 C18 C19 15.3(4) . . . . ?
N2 C9 C10 C12 -1.6(5) . . . . ?
C7 C9 C10 C12 176.0(3) . . . . ?
C7 N3 C15 C13 -81.7(3) . . . . ?
C6 N3 C15 C13 153.1(2) . . . . ?
Co1 N3 C15 C13 36.9(3) . . . . ?
N4 C13 C15 N3 -22.8(4) . . . . ?
C17 C13 C15 N3 159.9(3) . . . . ?
C17 C14 C16 C18 0.0(5) . . . . ?
N4 C18 C16 C14 -3.2(5) . . . . ?
C19 C18 C16 C14 172.8(3) . . . . ?
C6 N3 C7 C9 -81.9(3) . . . . ?
C15 N3 C7 C9 152.6(2) . . . . ?
Co1 N3 C7 C9 35.2(3) . . . . ?
N2 C9 C7 N3 -29.6(4) . . . . ?
C10 C9 C7 N3 152.6(3) . . . . ?
C16 C14 C17 C13 2.4(5) . . . . ?
N4 C13 C17 C14 -1.6(5) . . . . ?
C15 C13 C17 C14 175.5(3) . . . . ?
N1 C1 C2 C3 1.6(5) . . . . ?
C6 C1 C2 C3 -179.3(3) . . . . ?
N2 C8 C11 C12 -1.1(5) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
Co1 N1 C5 C4 178.2(3) . . . . ?
C3 C4 C5 N1 0.7(5) . . . . ?
C8 C11 C12 C10 1.8(5) . . . . ?
C9 C10 C12 C11 -0.5(5) . . . . ?
C5 C4 C3 C2 -0.3(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.221
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 988526'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s1919k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[CoCl(6-Me2TPA)]PF6'
_chemical_formula_moiety         'C20 H22 Cl Co N4 1+, F6 P 1-'
_chemical_formula_sum            'C20 H22 Cl Co F6 N4 P'
_chemical_formula_weight         557.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0290(12)
_cell_length_b                   14.0550(13)
_cell_length_c                   12.5854(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.197(14)
_cell_angle_gamma                90.00
_cell_volume                     2343.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.00

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16550
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.30
_reflns_number_total             4261
_reflns_number_gt                3863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0533P)²+5.6876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4261
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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 0.68910(4) 0.16057(4) 0.21543(4) 0.02466(18) Uani 1 1 d . . .
Cl1 Cl 0.62893(9) 0.27446(8) 0.07972(10) 0.0424(3) Uani 1 1 d . . .
N1 N 0.7947(3) 0.2468(3) 0.3328(3) 0.0325(8) Uani 1 1 d . . .
N2 N 0.5756(2) 0.1103(2) 0.2785(3) 0.0248(7) Uani 1 1 d . . .
N3 N 0.7690(2) 0.0616(2) 0.3457(3) 0.0270(7) Uani 1 1 d . . .
N4 N 0.7369(3) 0.0501(2) 0.1280(3) 0.0297(8) Uani 1 1 d . . .
C10 C 0.5967(3) 0.0265(3) 0.3319(3) 0.0265(8) Uani 1 1 d . . .
C7 C 0.4376(3) 0.0188(3) 0.3587(3) 0.0346(10) Uani 1 1 d . . .
H7 H 0.3892 -0.0137 0.3832 0.042 Uiso 1 1 calc R . .
C8 C 0.4863(3) 0.1509(3) 0.2692(4) 0.0318(9) Uani 1 1 d . . .
C12 C 0.6988(3) -0.0155(3) 0.3454(3) 0.0294(9) Uani 1 1 d . . .
H12A H 0.7236 -0.0515 0.4168 0.035 Uiso 1 1 calc R . .
H12B H 0.6937 -0.0599 0.2826 0.035 Uiso 1 1 calc R . .
C6 C 0.5294(3) -0.0215(3) 0.3720(3) 0.0312(9) Uani 1 1 d . . .
H6 H 0.5467 -0.0814 0.4082 0.037 Uiso 1 1 calc R . .
C14 C 0.8550(3) 0.0286(3) 0.3134(4) 0.0332(9) Uani 1 1 d . . .
H14A H 0.8873 -0.0268 0.3600 0.040 Uiso 1 1 calc R . .
H14B H 0.9059 0.0799 0.3258 0.040 Uiso 1 1 calc R . .
C15 C 0.8175(3) 0.0010(3) 0.1913(4) 0.0305(9) Uani 1 1 d . . .
C9 C 0.4165(3) 0.1059(3) 0.3100(4) 0.0342(10) Uani 1 1 d . . .
H9 H 0.3544 0.1363 0.3036 0.041 Uiso 1 1 calc R . .
C11 C 0.8032(3) 0.1130(3) 0.4534(3) 0.0317(9) Uani 1 1 d . . .
H11A H 0.8598 0.0782 0.5076 0.038 Uiso 1 1 calc R . .
H11B H 0.7474 0.1170 0.4851 0.038 Uiso 1 1 calc R . .
C16 C 0.8625(3) -0.0707(3) 0.1505(4) 0.0376(10) Uani 1 1 d . . .
H16 H 0.9199 -0.1032 0.1986 0.045 Uiso 1 1 calc R . .
C1 C 0.8205(4) 0.3358(3) 0.3107(4) 0.0435(11) Uani 1 1 d . . .
H1 H 0.7918 0.3607 0.2368 0.052 Uiso 1 1 calc R . .
C2 C 0.8368(3) 0.2109(3) 0.4359(4) 0.0326(9) Uani 1 1 d . . .
C18 C 0.7396(4) -0.0467(4) -0.0269(4) 0.0483(12) Uani 1 1 d . . .
H18 H 0.7114 -0.0624 -0.1044 0.058 Uiso 1 1 calc R . .
C17 C 0.8224(4) -0.0944(4) 0.0383(4) 0.0434(11) Uani 1 1 d . . .
H17 H 0.8520 -0.1432 0.0072 0.052 Uiso 1 1 calc R . .
C19 C 0.6958(4) 0.0244(4) 0.0175(4) 0.0421(11) Uani 1 1 d . . .
C3 C 0.9047(3) 0.2635(4) 0.5217(4) 0.0465(12) Uani 1 1 d . . .
H3 H 0.9335 0.2375 0.5950 0.056 Uiso 1 1 calc R . .
C4 C 0.9288(4) 0.3539(4) 0.4977(5) 0.0543(14) Uani 1 1 d . . .
H4 H 0.9751 0.3909 0.5549 0.065 Uiso 1 1 calc R . .
C13 C 0.4611(4) 0.2445(4) 0.2143(5) 0.0494(13) Uani 1 1 d . . .
H13A H 0.5198 0.2866 0.2410 0.074 Uiso 1 1 calc R . .
H13B H 0.4045 0.2724 0.2327 0.074 Uiso 1 1 calc R . .
H13C H 0.4422 0.2368 0.1325 0.074 Uiso 1 1 calc R . .
C20 C 0.6004(4) 0.0713(5) -0.0527(4) 0.0612(16) Uani 1 1 d . . .
H20A H 0.5525 0.0730 -0.0110 0.092 Uiso 1 1 calc R . .
H20B H 0.5711 0.0353 -0.1226 0.092 Uiso 1 1 calc R . .
H20C H 0.6151 0.1364 -0.0705 0.092 Uiso 1 1 calc R . .
C5 C 0.8868(4) 0.3912(4) 0.3918(5) 0.0526(14) Uani 1 1 d . . .
H5 H 0.9031 0.4538 0.3750 0.063 Uiso 1 1 calc R . .
P1 P 0.13329(8) 0.12958(9) 0.33477(10) 0.0339(3) Uani 1 1 d . . .
F1 F 0.0515(2) 0.2119(2) 0.3065(3) 0.0549(8) Uani 1 1 d . . .
F2 F 0.1018(2) 0.1011(3) 0.4414(2) 0.0592(9) Uani 1 1 d . . .
F3 F 0.0490(2) 0.0591(2) 0.2604(3) 0.0629(9) Uani 1 1 d . . .
F4 F 0.2147(2) 0.0455(2) 0.3638(3) 0.0576(8) Uani 1 1 d . . .
F5 F 0.2176(2) 0.1976(3) 0.4073(4) 0.0785(12) Uani 1 1 d . . .
F6 F 0.1626(2) 0.1539(3) 0.2267(3) 0.0724(11) 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.
 HFIX utilities were used for refinement of hydrogen atoms. 
;

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 N1 2.099(3) . ?
Co1 N2 2.121(3) . ?
Co1 N4 2.134(3) . ?
Co1 N3 2.162(3) . ?
Co1 Cl1 2.2900(12) . ?
N1 C2 1.336(6) . ?
N1 C1 1.357(6) . ?
N2 C10 1.340(5) . ?
N2 C8 1.346(5) . ?
N3 C12 1.463(5) . ?
N3 C14 1.470(5) . ?
N3 C11 1.471(5) . ?
N4 C15 1.341(5) . ?
N4 C19 1.368(6) . ?
C10 C6 1.383(6) . ?
C10 C12 1.506(6) . ?
C7 C9 1.357(7) . ?
C7 C6 1.366(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(6) . ?
C8 C13 1.474(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C6 H6 0.9500 . ?
C14 C15 1.502(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.375(6) . ?
C9 H9 0.9500 . ?
C11 C2 1.493(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C1 C5 1.374(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(6) . ?
C18 C17 1.359(7) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.492(7) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
P1 F5 1.561(3) . ?
P1 F6 1.582(3) . ?
P1 F1 1.586(3) . ?
P1 F3 1.590(3) . ?
P1 F2 1.596(3) . ?
P1 F4 1.601(3) . ?

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
N1 Co1 N2 111.87(13) . . ?
N1 Co1 N4 120.91(13) . . ?
N2 Co1 N4 110.64(13) . . ?
N1 Co1 N3 76.58(14) . . ?
N2 Co1 N3 76.56(12) . . ?
N4 Co1 N3 75.54(13) . . ?
N1 Co1 Cl1 97.07(11) . . ?
N2 Co1 Cl1 111.95(9) . . ?
N4 Co1 Cl1 103.02(10) . . ?
N3 Co1 Cl1 171.04(9) . . ?
C2 N1 C1 119.0(4) . . ?
C2 N1 Co1 116.8(3) . . ?
C1 N1 Co1 124.2(3) . . ?
C10 N2 C8 117.5(3) . . ?
C10 N2 Co1 114.3(3) . . ?
C8 N2 Co1 128.2(3) . . ?
C12 N3 C14 112.3(3) . . ?
C12 N3 C11 112.5(3) . . ?
C14 N3 C11 111.2(3) . . ?
C12 N3 Co1 107.1(2) . . ?
C14 N3 Co1 105.2(2) . . ?
C11 N3 Co1 108.3(2) . . ?
C15 N4 C19 117.4(4) . . ?
C15 N4 Co1 114.5(3) . . ?
C19 N4 Co1 128.1(3) . . ?
N2 C10 C6 123.1(4) . . ?
N2 C10 C12 116.5(3) . . ?
C6 C10 C12 120.4(4) . . ?
C9 C7 C6 119.0(4) . . ?
C9 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N2 C8 C9 121.3(4) . . ?
N2 C8 C13 119.5(4) . . ?
C9 C8 C13 119.2(4) . . ?
N3 C12 C10 108.9(3) . . ?
N3 C12 H12A 109.9 . . ?
C10 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C10 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C7 C6 C10 118.9(4) . . ?
C7 C6 H6 120.6 . . ?
C10 C6 H6 120.6 . . ?
N3 C14 C15 108.7(3) . . ?
N3 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N3 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 C16 123.8(4) . . ?
N4 C15 C14 114.7(4) . . ?
C16 C15 C14 121.5(4) . . ?
C7 C9 C8 120.0(4) . . ?
C7 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N3 C11 C2 109.9(3) . . ?
N3 C11 H11A 109.7 . . ?
C2 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C2 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C1 C5 122.1(5) . . ?
N1 C1 H1 119.0 . . ?
C5 C1 H1 119.0 . . ?
N1 C2 C3 121.6(4) . . ?
N1 C2 C11 115.5(4) . . ?
C3 C2 C11 122.9(4) . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N4 C19 C18 120.4(4) . . ?
N4 C19 C20 118.8(4) . . ?
C18 C19 C20 120.7(4) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 C1 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C1 C5 H5 120.8 . . ?
F5 P1 F6 90.5(2) . . ?
F5 P1 F1 92.15(18) . . ?
F6 P1 F1 91.31(19) . . ?
F5 P1 F3 178.92(18) . . ?
F6 P1 F3 89.0(2) . . ?
F1 P1 F3 88.81(17) . . ?
F5 P1 F2 91.6(2) . . ?
F6 P1 F2 177.7(2) . . ?
F1 P1 F2 89.54(17) . . ?
F3 P1 F2 88.88(18) . . ?
F5 P1 F4 88.42(19) . . ?
F6 P1 F4 89.31(18) . . ?
F1 P1 F4 179.15(17) . . ?
F3 P1 F4 90.62(19) . . ?
F2 P1 F4 89.82(16) . . ?

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
C8 N2 C10 C6 3.4(5) . . . . ?
C8 N2 C10 C12 -177.6(3) . . . . ?
C10 N2 C8 C9 -2.3(6) . . . . ?
C10 N2 C8 C13 178.1(4) . . . . ?
C14 N3 C12 C10 -157.2(3) . . . . ?
C11 N3 C12 C10 76.6(4) . . . . ?
N2 C10 C12 N3 26.7(5) . . . . ?
C6 C10 C12 N3 -154.3(4) . . . . ?
C9 C7 C6 C10 -2.2(6) . . . . ?
N2 C10 C6 C7 -1.2(6) . . . . ?
C12 C10 C6 C7 179.8(4) . . . . ?
C12 N3 C14 C15 68.2(4) . . . . ?
C11 N3 C14 C15 -164.8(4) . . . . ?
C19 N4 C15 C16 2.4(6) . . . . ?
C19 N4 C15 C14 -176.3(4) . . . . ?
N3 C14 C15 N4 30.5(5) . . . . ?
N3 C14 C15 C16 -148.2(4) . . . . ?
C6 C7 C9 C8 3.2(6) . . . . ?
N2 C8 C9 C7 -1.0(6) . . . . ?
C13 C8 C9 C7 178.6(4) . . . . ?
C12 N3 C11 C2 -156.4(3) . . . . ?
C14 N3 C11 C2 76.8(4) . . . . ?
N4 C15 C16 C17 -0.6(7) . . . . ?
C14 C15 C16 C17 178.0(4) . . . . ?
C2 N1 C1 C5 -1.5(7) . . . . ?
C1 N1 C2 C3 1.4(6) . . . . ?
C1 N1 C2 C11 179.2(4) . . . . ?
N3 C11 C2 N1 26.0(5) . . . . ?
N3 C11 C2 C3 -156.3(4) . . . . ?
C19 C18 C17 C16 -0.1(8) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C15 N4 C19 C18 -3.0(7) . . . . ?
C15 N4 C19 C20 174.3(5) . . . . ?
C17 C18 C19 N4 2.0(8) . . . . ?
C17 C18 C19 C20 -175.3(5) . . . . ?
N1 C2 C3 C4 -0.7(7) . . . . ?
C11 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C1 -0.3(8) . . . . ?
N1 C1 C5 C4 0.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 988527'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rf1921k

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[CoCl(BQPA)]PF6'
_chemical_formula_moiety         'C26 H22 Cl Co N4 1+, F6 P 1-'
_chemical_formula_sum            'C26 H22 Cl Co F6 N4 P'
_chemical_formula_weight         629.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.652(2)
_cell_length_b                   9.7685(6)
_cell_length_c                   15.7094(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.830(2)
_cell_angle_gamma                90.00
_cell_volume                     5163.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_T_max  0.8479
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61695
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         32.55
_reflns_number_total             9347
_reflns_number_gt                8416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0320P)²+4.7344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9347
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_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 0.107953(4) 0.139856(13) 0.171958(8) 0.01216(3) Uani 1 1 d . . .
Cl1 Cl 0.068483(7) 0.31923(2) 0.131275(16) 0.01878(5) Uani 1 1 d . . .
N1 N 0.15676(2) 0.00420(8) 0.20367(5) 0.01398(14) Uani 1 1 d . . .
N2 N 0.07780(2) -0.05151(8) 0.18394(5) 0.01487(14) Uani 1 1 d . . .
N3 N 0.12554(2) 0.20041(8) 0.29762(5) 0.01364(14) Uani 1 1 d . . .
N4 N 0.14528(3) 0.15387(8) 0.06358(5) 0.01529(14) Uani 1 1 d . . .
C2 C 0.10036(3) -0.15072(10) 0.21745(6) 0.01627(17) Uani 1 1 d . . .
C5 C 0.02657(3) -0.22349(11) 0.15521(7) 0.02062(19) Uani 1 1 d . . .
C1 C 0.14015(3) -0.10853(10) 0.25408(6) 0.01660(17) Uani 1 1 d . . .
H1A H 0.1370 -0.0787 0.3138 0.020 Uiso 1 1 calc R . .
H1B H 0.1586 -0.1875 0.2536 0.020 Uiso 1 1 calc R . .
C4 C 0.05195(4) -0.32480(11) 0.18974(8) 0.0247(2) Uani 1 1 d . . .
H4 H 0.0437 -0.4178 0.1907 0.030 Uiso 1 1 calc R . .
C3 C 0.08843(3) -0.28884(11) 0.22180(7) 0.0219(2) Uani 1 1 d . . .
H3 H 0.1055 -0.3558 0.2466 0.026 Uiso 1 1 calc R . .
C9 C 0.01409(3) 0.01762(11) 0.12368(7) 0.02124(19) Uani 1 1 d . . .
H9 H 0.0224 0.1106 0.1241 0.025 Uiso 1 1 calc R . .
C10 C 0.04001(3) -0.08536(10) 0.15450(6) 0.01653(17) Uani 1 1 d . . .
C6 C -0.01184(4) -0.25453(13) 0.12162(8) 0.0277(2) Uani 1 1 d . . .
H6 H -0.0207 -0.3468 0.1204 0.033 Uiso 1 1 calc R . .
C8 C -0.02318(3) -0.01624(13) 0.09304(8) 0.0254(2) Uani 1 1 d . . .
H8 H -0.0404 0.0540 0.0729 0.030 Uiso 1 1 calc R . .
C7 C -0.03610(4) -0.15350(14) 0.09109(8) 0.0279(2) Uani 1 1 d . . .
H7 H -0.0617 -0.1756 0.0686 0.033 Uiso 1 1 calc R . .
C12 C 0.16356(3) 0.17595(10) 0.31532(6) 0.01421(15) Uani 1 1 d . . .
C17 C 0.05862(3) 0.42169(11) 0.47300(7) 0.02101(19) Uani 1 1 d . . .
H17 H 0.0431 0.4724 0.5120 0.025 Uiso 1 1 calc R . .
C15 C 0.12203(3) 0.32981(10) 0.43004(6) 0.01502(16) Uani 1 1 d . . .
C19 C 0.06252(3) 0.29316(10) 0.34151(7) 0.01731(17) Uani 1 1 d . . .
H19 H 0.0500 0.2556 0.2922 0.021 Uiso 1 1 calc R . .
C20 C 0.10380(3) 0.27530(9) 0.35526(6) 0.01385(15) Uani 1 1 d . . .
C11 C 0.18546(3) 0.08673(10) 0.25368(6) 0.01657(17) Uani 1 1 d . . .
H11A H 0.2013 0.1445 0.2150 0.020 Uiso 1 1 calc R . .
H11B H 0.2039 0.0255 0.2852 0.020 Uiso 1 1 calc R . .
C14 C 0.16320(3) 0.30670(11) 0.44425(6) 0.01726(17) Uani 1 1 d . . .
H14 H 0.1763 0.3452 0.4925 0.021 Uiso 1 1 calc R . .
C16 C 0.09855(3) 0.40403(11) 0.48837(6) 0.01871(18) Uani 1 1 d . . .
H16 H 0.1105 0.4417 0.5383 0.022 Uiso 1 1 calc R . .
C13 C 0.18375(3) 0.22842(10) 0.38781(6) 0.01677(17) Uani 1 1 d . . .
H13 H 0.2112 0.2096 0.3971 0.020 Uiso 1 1 calc R . .
C18 C 0.04042(3) 0.36480(11) 0.39945(7) 0.02000(19) Uani 1 1 d . . .
H18 H 0.0127 0.3762 0.3900 0.024 Uiso 1 1 calc R . .
C22 C 0.17626(3) 0.06650(10) 0.06104(6) 0.01558(16) Uani 1 1 d . . .
C23 C 0.20660(3) 0.08002(11) 0.00269(7) 0.02043(19) Uani 1 1 d . . .
H23 H 0.2283 0.0177 0.0030 0.025 Uiso 1 1 calc R . .
C21 C 0.17502(3) -0.04780(10) 0.12512(6) 0.01688(17) Uani 1 1 d . . .
H21A H 0.1592 -0.1252 0.1020 0.020 Uiso 1 1 calc R . .
H21B H 0.2023 -0.0809 0.1377 0.020 Uiso 1 1 calc R . .
C26 C 0.14367(3) 0.25623(11) 0.00621(6) 0.01868(18) Uani 1 1 d . . .
H26 H 0.1218 0.3178 0.0074 0.022 Uiso 1 1 calc R . .
C24 C 0.20476(4) 0.18616(12) -0.05630(7) 0.0233(2) Uani 1 1 d . . .
H24 H 0.2251 0.1974 -0.0970 0.028 Uiso 1 1 calc R . .
C25 C 0.17267(4) 0.27529(12) -0.05464(7) 0.0225(2) Uani 1 1 d . . .
H25 H 0.1706 0.3482 -0.0945 0.027 Uiso 1 1 calc R . .
P1 P 0.199418(7) 0.52051(3) 0.201601(16) 0.01421(5) Uani 1 1 d . . .
F1 F 0.16916(2) 0.61532(7) 0.14753(4) 0.02316(13) Uani 1 1 d . . .
F2 F 0.21759(2) 0.65480(7) 0.24624(5) 0.02792(15) Uani 1 1 d . . .
F3 F 0.16729(2) 0.50921(8) 0.27562(4) 0.02393(13) Uani 1 1 d . . .
F6 F 0.23145(2) 0.53436(8) 0.12726(5) 0.02953(15) Uani 1 1 d . . .
F5 F 0.22977(2) 0.42713(8) 0.25533(5) 0.02902(15) Uani 1 1 d . . .
F4 F 0.18122(2) 0.38732(8) 0.15742(5) 0.03200(17) 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.
 HFIX utilities were used for refinement of hydrogen atoms. 
;

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 N4 2.1348(9) . ?
Co1 N3 2.1361(8) . ?
Co1 N2 2.1366(8) . ?
Co1 N1 2.1628(8) . ?
Co1 Cl1 2.2843(3) . ?
N1 C1 1.4715(13) . ?
N1 C11 1.4757(13) . ?
N1 C21 1.4765(12) . ?
N2 C2 1.3346(13) . ?
N2 C10 1.3870(13) . ?
N3 C12 1.3273(12) . ?
N3 C20 1.3819(12) . ?
N4 C26 1.3467(13) . ?
N4 C22 1.3484(13) . ?
C2 C3 1.4097(14) . ?
C2 C1 1.5070(14) . ?
C5 C4 1.4107(17) . ?
C5 C6 1.4217(16) . ?
C5 C10 1.4232(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 C3 1.3660(17) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C9 C8 1.3772(15) . ?
C9 C10 1.4124(15) . ?
C9 H9 0.9500 . ?
C6 C7 1.3635(19) . ?
C6 H6 0.9500 . ?
C8 C7 1.4097(17) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C12 C13 1.4137(13) . ?
C12 C11 1.5036(13) . ?
C17 C16 1.3725(15) . ?
C17 C18 1.4138(15) . ?
C17 H17 0.9500 . ?
C15 C16 1.4180(14) . ?
C15 C14 1.4181(14) . ?
C15 C20 1.4209(13) . ?
C19 C18 1.3752(14) . ?
C19 C20 1.4134(13) . ?
C19 H19 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 C13 1.3664(14) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C22 C23 1.3882(14) . ?
C22 C21 1.5044(14) . ?
C23 C24 1.3913(16) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C26 C25 1.3883(15) . ?
C26 H26 0.9500 . ?
C24 C25 1.3878(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
P1 F4 1.5928(7) . ?
P1 F5 1.6010(7) . ?
P1 F3 1.6029(7) . ?
P1 F2 1.6044(7) . ?
P1 F6 1.6064(7) . ?
P1 F1 1.6096(7) . ?

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
N4 Co1 N3 124.12(3) . . ?
N4 Co1 N2 114.33(3) . . ?
N3 Co1 N2 106.64(3) . . ?
N4 Co1 N1 76.66(3) . . ?
N3 Co1 N1 75.97(3) . . ?
N2 Co1 N1 78.68(3) . . ?
N4 Co1 Cl1 94.25(2) . . ?
N3 Co1 Cl1 101.44(2) . . ?
N2 Co1 Cl1 114.89(2) . . ?
N1 Co1 Cl1 166.15(2) . . ?
C1 N1 C11 111.90(8) . . ?
C1 N1 C21 110.99(8) . . ?
C11 N1 C21 110.84(8) . . ?
C1 N1 Co1 106.82(6) . . ?
C11 N1 Co1 106.07(6) . . ?
C21 N1 Co1 110.01(6) . . ?
C2 N2 C10 118.17(9) . . ?
C2 N2 Co1 113.69(7) . . ?
C10 N2 Co1 127.85(7) . . ?
C12 N3 C20 118.42(8) . . ?
C12 N3 Co1 113.40(6) . . ?
C20 N3 Co1 127.59(6) . . ?
C26 N4 C22 118.28(9) . . ?
C26 N4 Co1 124.26(7) . . ?
C22 N4 Co1 116.56(7) . . ?
N2 C2 C3 123.59(10) . . ?
N2 C2 C1 116.69(8) . . ?
C3 C2 C1 119.70(9) . . ?
C4 C5 C6 122.36(10) . . ?
C4 C5 C10 118.52(10) . . ?
C6 C5 C10 119.12(11) . . ?
N1 C1 C2 109.97(8) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C4 C5 119.82(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 118.91(10) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 C9 C10 120.24(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 120.22(9) . . ?
N2 C10 C5 120.89(9) . . ?
C9 C10 C5 118.89(9) . . ?
C7 C6 C5 120.84(11) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C9 C8 C7 121.00(11) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C6 C7 C8 119.86(11) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N3 C12 C13 123.65(9) . . ?
N3 C12 C11 116.70(8) . . ?
C13 C12 C11 119.65(8) . . ?
C16 C17 C18 120.38(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C15 C14 122.14(9) . . ?
C16 C15 C20 119.20(9) . . ?
C14 C15 C20 118.66(9) . . ?
C18 C19 C20 120.09(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N3 C20 C19 119.57(8) . . ?
N3 C20 C15 120.92(8) . . ?
C19 C20 C15 119.45(9) . . ?
N1 C11 C12 109.67(8) . . ?
N1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C14 C15 119.31(9) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C17 C16 C15 120.26(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C14 C13 C12 118.93(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C19 C18 C17 120.59(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N4 C22 C23 122.39(9) . . ?
N4 C22 C21 114.90(8) . . ?
C23 C22 C21 122.70(9) . . ?
C22 C23 C24 118.99(10) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N1 C21 C22 108.65(8) . . ?
N1 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
N1 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
N4 C26 C25 122.58(10) . . ?
N4 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C25 C24 C23 118.82(10) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.93(10) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
F4 P1 F5 90.15(4) . . ?
F4 P1 F3 90.04(4) . . ?
F5 P1 F3 90.58(4) . . ?
F4 P1 F2 179.80(3) . . ?
F5 P1 F2 89.96(4) . . ?
F3 P1 F2 89.78(4) . . ?
F4 P1 F6 90.56(4) . . ?
F5 P1 F6 90.09(4) . . ?
F3 P1 F6 179.10(4) . . ?
F2 P1 F6 89.62(4) . . ?
F4 P1 F1 90.22(4) . . ?
F5 P1 F1 179.55(4) . . ?
F3 P1 F1 89.68(4) . . ?
F2 P1 F1 89.68(4) . . ?
F6 P1 F1 89.65(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
N4 Co1 N1 C1 -146.48(6) . . . . ?
N3 Co1 N1 C1 82.72(6) . . . . ?
N2 Co1 N1 C1 -27.84(6) . . . . ?
Cl1 Co1 N1 C1 163.53(7) . . . . ?
N4 Co1 N1 C11 94.01(6) . . . . ?
N3 Co1 N1 C11 -36.80(6) . . . . ?
N2 Co1 N1 C11 -147.35(6) . . . . ?
Cl1 Co1 N1 C11 44.02(13) . . . . ?
N4 Co1 N1 C21 -25.92(6) . . . . ?
N3 Co1 N1 C21 -156.73(7) . . . . ?
N2 Co1 N1 C21 92.72(6) . . . . ?
Cl1 Co1 N1 C21 -75.91(12) . . . . ?
N4 Co1 N2 C2 80.18(7) . . . . ?
N3 Co1 N2 C2 -60.88(7) . . . . ?
N1 Co1 N2 C2 10.58(7) . . . . ?
Cl1 Co1 N2 C2 -172.40(6) . . . . ?
N4 Co1 N2 C10 -93.49(8) . . . . ?
N3 Co1 N2 C10 125.45(8) . . . . ?
N1 Co1 N2 C10 -163.09(8) . . . . ?
Cl1 Co1 N2 C10 13.93(9) . . . . ?
N4 Co1 N3 C12 -35.22(8) . . . . ?
N2 Co1 N3 C12 101.01(7) . . . . ?
N1 Co1 N3 C12 27.62(7) . . . . ?
Cl1 Co1 N3 C12 -138.42(6) . . . . ?
N4 Co1 N3 C20 135.73(8) . . . . ?
N2 Co1 N3 C20 -88.05(8) . . . . ?
N1 Co1 N3 C20 -161.43(8) . . . . ?
Cl1 Co1 N3 C20 32.52(8) . . . . ?
N3 Co1 N4 C26 -98.82(8) . . . . ?
N2 Co1 N4 C26 127.85(8) . . . . ?
N1 Co1 N4 C26 -161.33(9) . . . . ?
Cl1 Co1 N4 C26 8.07(8) . . . . ?
N3 Co1 N4 C22 70.09(8) . . . . ?
N2 Co1 N4 C22 -63.23(8) . . . . ?
N1 Co1 N4 C22 7.58(7) . . . . ?
Cl1 Co1 N4 C22 176.98(7) . . . . ?
C10 N2 C2 C3 2.34(14) . . . . ?
Co1 N2 C2 C3 -171.99(8) . . . . ?
C10 N2 C2 C1 -176.04(8) . . . . ?
Co1 N2 C2 C1 9.63(11) . . . . ?
C11 N1 C1 C2 155.93(8) . . . . ?
C21 N1 C1 C2 -79.67(9) . . . . ?
Co1 N1 C1 C2 40.26(8) . . . . ?
N2 C2 C1 N1 -34.66(11) . . . . ?
C3 C2 C1 N1 146.90(9) . . . . ?
C6 C5 C4 C3 -179.44(11) . . . . ?
C10 C5 C4 C3 0.29(16) . . . . ?
C5 C4 C3 C2 -1.73(16) . . . . ?
N2 C2 C3 C4 0.42(16) . . . . ?
C1 C2 C3 C4 178.76(10) . . . . ?
C2 N2 C10 C9 175.83(9) . . . . ?
Co1 N2 C10 C9 -10.75(13) . . . . ?
C2 N2 C10 C5 -3.79(14) . . . . ?
Co1 N2 C10 C5 169.63(7) . . . . ?
C8 C9 C10 N2 178.84(10) . . . . ?
C8 C9 C10 C5 -1.53(16) . . . . ?
C4 C5 C10 N2 2.53(15) . . . . ?
C6 C5 C10 N2 -177.74(9) . . . . ?
C4 C5 C10 C9 -177.10(10) . . . . ?
C6 C5 C10 C9 2.64(15) . . . . ?
C4 C5 C6 C7 177.97(11) . . . . ?
C10 C5 C6 C7 -1.75(17) . . . . ?
C10 C9 C8 C7 -0.52(18) . . . . ?
C5 C6 C7 C8 -0.29(18) . . . . ?
C9 C8 C7 C6 1.46(19) . . . . ?
C20 N3 C12 C13 -3.52(14) . . . . ?
Co1 N3 C12 C13 168.32(8) . . . . ?
C20 N3 C12 C11 176.28(8) . . . . ?
Co1 N3 C12 C11 -11.88(11) . . . . ?
C12 N3 C20 C19 -174.76(9) . . . . ?
Co1 N3 C20 C19 14.69(13) . . . . ?
C12 N3 C20 C15 2.59(14) . . . . ?
Co1 N3 C20 C15 -167.96(7) . . . . ?
C18 C19 C20 N3 178.50(9) . . . . ?
C18 C19 C20 C15 1.11(15) . . . . ?
C16 C15 C20 N3 -178.89(9) . . . . ?
C14 C15 C20 N3 0.43(14) . . . . ?
C16 C15 C20 C19 -1.54(14) . . . . ?
C14 C15 C20 C19 177.78(9) . . . . ?
C1 N1 C11 C12 -74.60(10) . . . . ?
C21 N1 C11 C12 160.91(8) . . . . ?
Co1 N1 C11 C12 41.52(9) . . . . ?
N3 C12 C11 N1 -20.90(12) . . . . ?
C13 C12 C11 N1 158.91(9) . . . . ?
C16 C15 C14 C13 176.66(10) . . . . ?
C20 C15 C14 C13 -2.64(14) . . . . ?
C18 C17 C16 C15 0.74(16) . . . . ?
C14 C15 C16 C17 -178.68(10) . . . . ?
C20 C15 C16 C17 0.62(15) . . . . ?
C15 C14 C13 C12 1.85(15) . . . . ?
N3 C12 C13 C14 1.31(15) . . . . ?
C11 C12 C13 C14 -178.48(9) . . . . ?
C20 C19 C18 C17 0.24(16) . . . . ?
C16 C17 C18 C19 -1.19(17) . . . . ?
C26 N4 C22 C23 1.13(14) . . . . ?
Co1 N4 C22 C23 -168.47(8) . . . . ?
C26 N4 C22 C21 -177.84(9) . . . . ?
Co1 N4 C22 C21 12.56(11) . . . . ?
N4 C22 C23 C24 -1.04(16) . . . . ?
C21 C22 C23 C24 177.85(10) . . . . ?
C1 N1 C21 C22 157.20(8) . . . . ?
C11 N1 C21 C22 -77.79(10) . . . . ?
Co1 N1 C21 C22 39.20(9) . . . . ?
N4 C22 C21 N1 -34.48(11) . . . . ?
C23 C22 C21 N1 146.55(9) . . . . ?
C22 N4 C26 C25 -0.39(15) . . . . ?
Co1 N4 C26 C25 168.35(8) . . . . ?
C22 C23 C24 C25 0.19(16) . . . . ?
C23 C24 C25 C26 0.51(16) . . . . ?
N4 C26 C25 C24 -0.43(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        32.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 988528'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s1923o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Co(BPQA)Cl]PF6.(H2O)0.20'
_chemical_formula_moiety         'C22 H20 Cl Co N4 1+, F6 P 1-, 0.20(H2 O)'
_chemical_formula_sum            'C22 H20.40 Cl Co F6 N4 O0.20 P'
_chemical_formula_weight         583.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9800(12)
_cell_length_b                   13.6286(14)
_cell_length_c                   14.0348(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.119(14)
_cell_angle_gamma                90.00
_cell_volume                     2380.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18052
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.34
_reflns_number_total             4839
_reflns_number_gt                4593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
 HFIX utilities were applied to hydrogen atoms bonded to carbon atoms.
 Occupancy of partially occupied lattice water molecule was adjusted in 
 previous refinement runs and subsequently fixed to 0.20. Hydrogen atoms
 of water molecule not included in the refinement.
;

_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)+(0.0539P)²+2.0329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76439(2) 0.78069(2) 0.13708(2) 0.02056(10) Uani 1 d . . .
Cl1 Cl 0.63255(4) 0.66268(4) 0.08020(4) 0.02941(14) Uani 1 d . . .
N1 N 0.76895(13) 0.81511(13) 0.28378(13) 0.0217(3) Uani 1 d . . .
N2 N 0.88250(14) 0.69062(14) 0.13244(14) 0.0248(4) Uani 1 d . . .
N3 N 0.91075(13) 0.87024(13) 0.21417(13) 0.0222(4) Uani 1 d . . .
N4 N 0.72379(13) 0.90630(12) 0.03919(13) 0.0214(3) Uani 1 d . . .
C18 C 0.62156(16) 0.93541(15) -0.03446(16) 0.0232(4) Uani 1 d . . .
C12 C 1.00287(17) 0.80296(17) 0.26607(17) 0.0267(4) Uani 1 d . . .
H12A H 1.0108 0.7834 0.3372 0.032 Uiso 1 calc R . .
H12B H 1.0697 0.8367 0.2765 0.032 Uiso 1 calc R . .
C21 C 0.41500(19) 0.99140(18) -0.18570(18) 0.0335(5) Uani 1 d . . .
H21 H 0.3447 1.0084 -0.2382 0.040 Uiso 1 calc R . .
C14 C 0.60638(18) 1.01827(16) -0.10125(16) 0.0264(4) Uani 1 d . . .
C13 C 0.91711(17) 0.92512(16) 0.12666(17) 0.0253(4) Uani 1 d . . .
H13A H 0.9475 0.8825 0.0901 0.030 Uiso 1 calc R . .
H13B H 0.9652 0.9824 0.1564 0.030 Uiso 1 calc R . .
C7 C 0.98570(17) 0.71369(16) 0.19788(17) 0.0261(4) Uani 1 d . . .
C1 C 0.84176(16) 0.88198(15) 0.34483(16) 0.0232(4) Uani 1 d . . .
C2 C 0.70668(17) 0.77249(15) 0.32244(18) 0.0264(4) Uani 1 d . . .
H2 H 0.6540 0.7263 0.2789 0.032 Uiso 1 calc R . .
C15 C 0.80703(17) 0.95932(15) 0.04764(16) 0.0236(4) Uani 1 d . . .
C3 C 0.90054(17) 0.93446(16) 0.29275(16) 0.0252(4) Uani 1 d . . .
H3A H 0.8607 0.9946 0.2568 0.030 Uiso 1 calc R . .
H3B H 0.9728 0.9541 0.3480 0.030 Uiso 1 calc R . .
C19 C 0.42995(18) 0.91088(17) -0.11724(18) 0.0306(5) Uani 1 d . . .
H19 H 0.3693 0.8752 -0.1227 0.037 Uiso 1 calc R . .
C8 C 1.07044(18) 0.65568(19) 0.20517(18) 0.0332(5) Uani 1 d . . .
H8 H 1.1426 0.6740 0.2510 0.040 Uiso 1 calc R . .
C16 C 0.79708(18) 1.04244(16) -0.01530(17) 0.0284(5) Uani 1 d . . .
H16 H 0.8591 1.0780 -0.0062 0.034 Uiso 1 calc R . .
C4 C 0.85758(18) 0.90456(17) 0.44705(17) 0.0284(5) Uani 1 d . . .
H4 H 0.9112 0.9505 0.4896 0.034 Uiso 1 calc R . .
C17 C 0.69770(19) 1.07166(17) -0.08952(17) 0.0299(5) Uani 1 d . . .
H17 H 0.6899 1.1275 -0.1330 0.036 Uiso 1 calc R . .
C11 C 0.86205(19) 0.60910(17) 0.07265(17) 0.0289(5) Uani 1 d . . .
H11 H 0.7895 0.5932 0.0252 0.035 Uiso 1 calc R . .
C5 C 0.71660(19) 0.79347(17) 0.42265(19) 0.0304(5) Uani 1 d . . .
H5 H 0.6707 0.7631 0.4472 0.036 Uiso 1 calc R . .
C20 C 0.53113(17) 0.88345(16) -0.04286(17) 0.0256(4) Uani 1 d . . .
H20 H 0.5401 0.8293 0.0030 0.031 Uiso 1 calc R . .
C9 C 0.9424(2) 0.54749(19) 0.07747(19) 0.0360(5) Uani 1 d . . .
H9 H 0.9253 0.4897 0.0351 0.043 Uiso 1 calc R . .
C22 C 0.50083(19) 1.04473(18) -0.17686(18) 0.0324(5) Uani 1 d . . .
H22 H 0.4899 1.1001 -0.2217 0.039 Uiso 1 calc R . .
C10 C 1.0481(2) 0.5711(2) 0.14487(19) 0.0380(6) Uani 1 d . . .
H10 H 1.1047 0.5296 0.1496 0.046 Uiso 1 calc R . .
C6 C 0.79438(19) 0.85932(18) 0.48665(18) 0.0325(5) Uani 1 d . . .
H6 H 0.8044 0.8734 0.5569 0.039 Uiso 1 calc R . .
P1 P 0.90282(5) 0.79359(5) 0.84480(5) 0.03117(15) Uani 1 d . . .
F1 F 0.98670(13) 0.82146(15) 0.80038(15) 0.0569(5) Uani 1 d . . .
F2 F 0.92579(16) 0.68054(13) 0.83849(14) 0.0576(5) Uani 1 d . . .
F3 F 0.99836(13) 0.79489(15) 0.96527(13) 0.0552(5) Uani 1 d . . .
F4 F 0.80812(13) 0.78976(13) 0.72499(12) 0.0475(4) Uani 1 d . . .
F5 F 0.88199(18) 0.90693(13) 0.85277(19) 0.0699(6) Uani 1 d . . .
F6 F 0.81973(12) 0.76977(13) 0.89012(13) 0.0479(4) Uani 1 d . . .
O1 O 1.2121(7) 0.9555(7) 0.3164(7) 0.043(2) Uani 0.20 d P . .


_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 N2 2.0821(18) . ?
Co1 N1 2.0841(18) . ?
Co1 N4 2.1046(17) . ?
Co1 N3 2.1974(17) . ?
Co1 Cl1 2.2977(6) . ?
N1 C1 1.344(3) . ?
N1 C2 1.349(3) . ?
N2 C11 1.342(3) . ?
N2 C7 1.348(3) . ?
N3 C3 1.465(3) . ?
N3 C12 1.475(3) . ?
N3 C13 1.475(3) . ?
N4 C15 1.328(3) . ?
N4 C18 1.386(3) . ?
C18 C20 1.406(3) . ?
C18 C14 1.421(3) . ?
C12 C7 1.498(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.359(4) . ?
C21 C19 1.410(4) . ?
C21 H21 0.9500 . ?
C14 C17 1.412(3) . ?
C14 C22 1.416(3) . ?
C13 C15 1.503(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 C8 1.389(3) . ?
C1 C4 1.383(3) . ?
C1 C3 1.506(3) . ?
C2 C5 1.379(3) . ?
C2 H2 0.9500 . ?
C15 C16 1.404(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C19 C20 1.373(3) . ?
C19 H19 0.9500 . ?
C8 C10 1.379(4) . ?
C8 H8 0.9500 . ?
C16 C17 1.362(3) . ?
C16 H16 0.9500 . ?
C4 C6 1.385(3) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C11 C9 1.380(3) . ?
C11 H11 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
P1 F2 1.5845(17) . ?
P1 F5 1.5853(18) . ?
P1 F6 1.5915(16) . ?
P1 F4 1.5978(17) . ?
P1 F1 1.6045(16) . ?
P1 F3 1.6076(17) . ?

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
N2 Co1 N1 119.73(7) . . ?
N2 Co1 N4 116.16(7) . . ?
N1 Co1 N4 109.85(7) . . ?
N2 Co1 N3 76.65(7) . . ?
N1 Co1 N3 77.66(7) . . ?
N4 Co1 N3 77.48(7) . . ?
N2 Co1 Cl1 95.65(5) . . ?
N1 Co1 Cl1 99.16(5) . . ?
N4 Co1 Cl1 114.06(5) . . ?
N3 Co1 Cl1 168.31(5) . . ?
C1 N1 C2 118.40(18) . . ?
C1 N1 Co1 117.12(14) . . ?
C2 N1 Co1 124.45(15) . . ?
C11 N2 C7 118.42(19) . . ?
C11 N2 Co1 124.17(15) . . ?
C7 N2 Co1 117.33(15) . . ?
C3 N3 C12 111.25(16) . . ?
C3 N3 C13 112.79(17) . . ?
C12 N3 C13 110.86(16) . . ?
C3 N3 Co1 108.31(12) . . ?
C12 N3 Co1 107.79(13) . . ?
C13 N3 Co1 105.53(12) . . ?
C15 N4 C18 118.32(18) . . ?
C15 N4 Co1 114.80(14) . . ?
C18 N4 Co1 126.81(14) . . ?
N4 C18 C20 120.02(19) . . ?
N4 C18 C14 120.84(19) . . ?
C20 C18 C14 119.13(19) . . ?
N3 C12 C7 109.87(17) . . ?
N3 C12 H12A 109.7 . . ?
C7 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C7 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C22 C21 C19 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C19 C21 H21 119.9 . . ?
C17 C14 C22 122.3(2) . . ?
C17 C14 C18 118.52(19) . . ?
C22 C14 C18 119.2(2) . . ?
N3 C13 C15 109.97(17) . . ?
N3 C13 H13A 109.7 . . ?
C15 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C15 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C7 C8 122.0(2) . . ?
N2 C7 C12 115.78(19) . . ?
C8 C7 C12 122.2(2) . . ?
N1 C1 C4 121.93(19) . . ?
N1 C1 C3 115.77(18) . . ?
C4 C1 C3 122.22(19) . . ?
N1 C2 C5 122.5(2) . . ?
N1 C2 H2 118.7 . . ?
C5 C2 H2 118.7 . . ?
N4 C15 C16 123.45(19) . . ?
N4 C15 C13 117.25(18) . . ?
C16 C15 C13 119.27(19) . . ?
N3 C3 C1 110.09(17) . . ?
N3 C3 H3A 109.6 . . ?
C1 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
C1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C20 C19 C21 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C21 C19 H19 119.6 . . ?
C10 C8 C7 118.9(2) . . ?
C10 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C1 C4 C6 119.2(2) . . ?
C1 C4 H4 120.4 . . ?
C6 C4 H4 120.4 . . ?
C16 C17 C14 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C14 C17 H17 120.3 . . ?
N2 C11 C9 122.5(2) . . ?
N2 C11 H11 118.8 . . ?
C9 C11 H11 118.8 . . ?
C2 C5 C6 118.8(2) . . ?
C2 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C19 C20 C18 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C18 C20 H20 119.9 . . ?
C11 C9 C10 119.0(2) . . ?
C11 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C21 C22 C14 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C14 C22 H22 119.8 . . ?
C8 C10 C9 119.2(2) . . ?
C8 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C5 C6 C4 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C4 C6 H6 120.5 . . ?
F2 P1 F5 178.96(13) . . ?
F2 P1 F6 91.57(11) . . ?
F5 P1 F6 88.83(10) . . ?
F2 P1 F4 90.07(10) . . ?
F5 P1 F4 90.88(11) . . ?
F6 P1 F4 90.48(9) . . ?
F2 P1 F1 90.34(11) . . ?
F5 P1 F1 89.25(11) . . ?
F6 P1 F1 178.02(11) . . ?
F4 P1 F1 90.03(9) . . ?
F2 P1 F3 88.69(10) . . ?
F5 P1 F3 90.36(12) . . ?
F6 P1 F3 89.41(9) . . ?
F4 P1 F3 178.75(10) . . ?
F1 P1 F3 90.12(10) . . ?

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
N2 Co1 N1 C1 75.98(16) . . . . ?
N4 Co1 N1 C1 -62.26(16) . . . . ?
N3 Co1 N1 C1 9.38(14) . . . . ?
Cl1 Co1 N1 C1 177.92(14) . . . . ?
N2 Co1 N1 C2 -101.65(17) . . . . ?
N4 Co1 N1 C2 120.11(16) . . . . ?
N3 Co1 N1 C2 -168.24(17) . . . . ?
Cl1 Co1 N1 C2 0.30(16) . . . . ?
N1 Co1 N2 C11 126.50(16) . . . . ?
N4 Co1 N2 C11 -97.77(17) . . . . ?
N3 Co1 N2 C11 -166.37(18) . . . . ?
Cl1 Co1 N2 C11 22.56(17) . . . . ?
N1 Co1 N2 C7 -50.12(18) . . . . ?
N4 Co1 N2 C7 85.62(16) . . . . ?
N3 Co1 N2 C7 17.02(15) . . . . ?
Cl1 Co1 N2 C7 -154.05(15) . . . . ?
N2 Co1 N3 C3 -149.89(14) . . . . ?
N1 Co1 N3 C3 -24.88(13) . . . . ?
N4 Co1 N3 C3 88.99(13) . . . . ?
Cl1 Co1 N3 C3 -100.2(3) . . . . ?
N2 Co1 N3 C12 -29.41(13) . . . . ?
N1 Co1 N3 C12 95.60(13) . . . . ?
N4 Co1 N3 C12 -150.54(14) . . . . ?
Cl1 Co1 N3 C12 20.2(3) . . . . ?
N2 Co1 N3 C13 89.09(13) . . . . ?
N1 Co1 N3 C13 -145.90(14) . . . . ?
N4 Co1 N3 C13 -32.03(13) . . . . ?
Cl1 Co1 N3 C13 138.7(2) . . . . ?
N2 Co1 N4 C15 -48.82(16) . . . . ?
N1 Co1 N4 C15 91.07(15) . . . . ?
N3 Co1 N4 C15 19.30(14) . . . . ?
Cl1 Co1 N4 C15 -158.66(13) . . . . ?
N2 Co1 N4 C18 128.16(16) . . . . ?
N1 Co1 N4 C18 -91.96(17) . . . . ?
N3 Co1 N4 C18 -163.72(17) . . . . ?
Cl1 Co1 N4 C18 18.32(17) . . . . ?
C15 N4 C18 C20 -177.53(18) . . . . ?
Co1 N4 C18 C20 5.6(3) . . . . ?
C15 N4 C18 C14 1.7(3) . . . . ?
Co1 N4 C18 C14 -175.20(14) . . . . ?
C3 N3 C12 C7 155.99(17) . . . . ?
C13 N3 C12 C7 -77.6(2) . . . . ?
Co1 N3 C12 C7 37.39(19) . . . . ?
N4 C18 C14 C17 -1.2(3) . . . . ?
C20 C18 C14 C17 177.97(19) . . . . ?
N4 C18 C14 C22 178.88(19) . . . . ?
C20 C18 C14 C22 -1.9(3) . . . . ?
C3 N3 C13 C15 -78.0(2) . . . . ?
C12 N3 C13 C15 156.51(17) . . . . ?
Co1 N3 C13 C15 40.08(19) . . . . ?
C11 N2 C7 C8 -0.2(3) . . . . ?
Co1 N2 C7 C8 176.59(17) . . . . ?
C11 N2 C7 C12 -177.32(18) . . . . ?
Co1 N2 C7 C12 -0.5(2) . . . . ?
N3 C12 C7 N2 -25.9(3) . . . . ?
N3 C12 C7 C8 157.0(2) . . . . ?
C2 N1 C1 C4 3.0(3) . . . . ?
Co1 N1 C1 C4 -174.77(16) . . . . ?
C2 N1 C1 C3 -173.83(18) . . . . ?
Co1 N1 C1 C3 8.4(2) . . . . ?
C1 N1 C2 C5 -1.4(3) . . . . ?
Co1 N1 C2 C5 176.19(16) . . . . ?
C18 N4 C15 C16 -1.0(3) . . . . ?
Co1 N4 C15 C16 176.20(16) . . . . ?
C18 N4 C15 C13 -178.91(18) . . . . ?
Co1 N4 C15 C13 -1.7(2) . . . . ?
N3 C13 C15 N4 -27.6(3) . . . . ?
N3 C13 C15 C16 154.49(18) . . . . ?
C12 N3 C3 C1 -82.6(2) . . . . ?
C13 N3 C3 C1 152.10(17) . . . . ?
Co1 N3 C3 C1 35.69(18) . . . . ?
N1 C1 C3 N3 -30.4(2) . . . . ?
C4 C1 C3 N3 152.74(19) . . . . ?
C22 C21 C19 C20 -1.8(3) . . . . ?
N2 C7 C8 C10 -1.1(3) . . . . ?
C12 C7 C8 C10 175.9(2) . . . . ?
N4 C15 C16 C17 0.0(3) . . . . ?
C13 C15 C16 C17 177.8(2) . . . . ?
N1 C1 C4 C6 -2.1(3) . . . . ?
C3 C1 C4 C6 174.6(2) . . . . ?
C15 C16 C17 C14 0.5(3) . . . . ?
C22 C14 C17 C16 -180.0(2) . . . . ?
C18 C14 C17 C16 0.1(3) . . . . ?
C7 N2 C11 C9 1.3(3) . . . . ?
Co1 N2 C11 C9 -175.25(17) . . . . ?
N1 C2 C5 C6 -1.1(3) . . . . ?
C21 C19 C20 C18 -0.3(3) . . . . ?
N4 C18 C20 C19 -178.65(19) . . . . ?
C14 C18 C20 C19 2.1(3) . . . . ?
N2 C11 C9 C10 -1.1(4) . . . . ?
C19 C21 C22 C14 2.0(3) . . . . ?
C17 C14 C22 C21 180.0(2) . . . . ?
C18 C14 C22 C21 -0.1(3) . . . . ?
C7 C8 C10 C9 1.2(4) . . . . ?
C11 C9 C10 C8 -0.2(4) . . . . ?
C2 C5 C6 C4 2.1(3) . . . . ?
C1 C4 C6 C5 -0.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 988529'
