# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_[Co(3F-salen)(3F-BnNH2)2]+
_database_code_depnum_ccdc_archive 'CCDC 1864183'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Co F4 N4 O2, C3 H7 N O, Cl'
_chemical_formula_sum            'C33 H35 Cl Co F4 N5 O3'
_chemical_formula_weight         720.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H31ClCoF4N5O3
_chemical_oxdiff_usercomment     'Crystallized from DMF/Ether'
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.9482(2)
_cell_length_b                   22.6458(5)
_cell_length_c                   13.1929(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.046(2)
_cell_angle_gamma                90
_cell_volume                     3220.78(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18820
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      30.9000
_cell_measurement_theta_min      2.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 32 3 0.0656
14 5 -11 0.0148
9 -9 12 0.0959
-13 -5 12 0.0306
2 -32 -2 0.0849
-13 8 12 0.0352
-12 7 14 0.0390
12 -5 -13 0.0334
-7 -9 -14 0.1056
-7 18 -11 0.1013
4 -27 7 0.0931
-10 -18 11 0.0557
1 -15 16 0.0849
-14 -12 2 0.0722
-10 6 -12 0.0992
-8 -9 17 0.0489

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4105 31.5156 2.7477 0.2280 0.9491 0.2173
13.5266 4.5132 -11.2682 -0.9723 0.2335 -0.0093
8.8191 -8.6589 12.3273 -0.0944 0.0221 -0.9953
-13.2955 -4.7895 11.6750 0.9721 -0.2335 -0.0210
2.0000 -32.0001 -2.0000 -0.2363 -0.9456 -0.2796
-13.0000 8.0000 12.0000 0.9996 0.1573 0.0670
-12.0000 7.0000 14.0000 1.0063 0.1659 -0.0731
12.0000 -5.0000 -13.0000 -0.9723 -0.0951 0.0460
-7.0000 -9.0001 -14.0000 -0.0873 -0.5385 0.8372
-7.0000 17.9999 -11.0000 0.0680 0.3017 0.9446
4.0000 -27.0000 7.0000 -0.0606 -0.6641 -0.7219
-10.0000 -18.0001 11.0000 0.7588 -0.5816 -0.2448
1.0000 -15.0000 16.0000 0.3761 -0.2557 -0.8956
-14.0000 -12.0001 2.0000 0.7083 -0.5672 0.3786
-10.0000 5.9999 -12.0000 0.1545 -0.1175 1.0053
-8.0000 -9.0000 17.0000 0.8579 -0.2135 -0.5163

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  -7.00   0.50   10.50    --   -4.80 -37.00 -60.00   94
  2  ω     -8.00  26.00   0.50   10.50    --   -4.80 -99.00 -30.00   68
  3  ω      5.00  36.00   0.50   10.50    --    3.71 -99.00  30.00   62
  4  ω    -25.00  36.00   0.50   10.50    --    3.71 -99.00 150.00  122
  5  ω    -26.00  25.00   0.50   10.50    --   -4.80 -99.00  90.00  102
  6  ω      2.00  38.00   0.50   10.50    --    3.71-102.00-146.00   72
  7  ω    -17.00   8.00   0.50   10.50    --   -4.80-102.00-146.00   50
  8  ω    -23.00   5.00   0.50   10.50    --   -4.80  98.00 -22.67   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0486351000
_diffrn_orient_matrix_UB_12      0.0025361000
_diffrn_orient_matrix_UB_13      0.0289208000
_diffrn_orient_matrix_UB_21      0.0164647000
_diffrn_orient_matrix_UB_22      0.0298919000
_diffrn_orient_matrix_UB_23      0.0110133000
_diffrn_orient_matrix_UB_31      -0.0411601000
_diffrn_orient_matrix_UB_32      0.0089761000
_diffrn_orient_matrix_UB_33      -0.0449875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6026
_reflns_number_total             6588
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+1.4717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3A
 0.86 with sigma of 0.02
 H3B-N3
 0.86 with sigma of 0.02
 N4-H4B
 0.86 with sigma of 0.02
 H4A-N4
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3B \\sim C31B \\sim C31A \\sim C33B \\sim N5A \\sim N5B \\sim C33A
\\sim C32B \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 O3A, O3B, C31B, C31A, C33B, N5A, N5B, C33A, C32B, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F3B)=Sof(H20)=1-FVAR(1)
 Sof(F3A)=Sof(H22)=FVAR(1)
 Sof(O3B)=Sof(N5B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(2)
 Sof(O3A)=Sof(N5A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29),
  C30(H30), C31A(H31A), C31B(H31B)
6.c Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C32B(H32D,H32E,H32F), C33B(H33D,
 H33E,H33F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.59369(2) 0.71144(2) 0.45341(2) 0.01238(6) Uani 1 1 d . . . . .
F1 F 0.24915(8) 0.69484(4) 0.58775(7) 0.02308(19) Uani 1 1 d . . . . .
F2 F 0.67354(8) 0.56152(4) 0.68201(7) 0.02323(19) Uani 1 1 d . . . . .
F3A F 0.6868(4) 0.92003(18) 0.9030(3) 0.0353(13) Uani 0.240(3) 1 d . . P A 1
F3B F 0.29583(11) 0.90022(6) 0.76296(11) 0.0352(4) Uani 0.760(3) 1 d . . P A 2
F4 F 0.57177(14) 0.46265(6) 0.09842(10) 0.0617(4) Uani 1 1 d . . . . .
O1 O 0.42958(9) 0.69876(4) 0.47665(7) 0.01539(19) Uani 1 1 d . . . . .
O2 O 0.64437(8) 0.65389(4) 0.55632(7) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.54335(10) 0.76815(5) 0.34893(8) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.75654(10) 0.72596(5) 0.42811(8) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.61548(11) 0.77416(5) 0.55918(9) 0.0157(2) Uani 1 1 d D . . . .
H3A H 0.6907(13) 0.7856(7) 0.5734(13) 0.019 Uiso 1 1 d DR . . . .
H3B H 0.5734(15) 0.8047(7) 0.5333(13) 0.019 Uiso 1 1 d DR . . . .
N4 N 0.57149(11) 0.64722(5) 0.34993(9) 0.0159(2) Uani 1 1 d D . . . .
H4A H 0.6452(13) 0.6353(7) 0.3434(13) 0.019 Uiso 1 1 d DR . . . .
H4B H 0.5361(15) 0.6608(7) 0.2895(11) 0.019 Uiso 1 1 d DR . . . .
C1 C 0.34465(12) 0.73982(6) 0.46024(10) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.24564(12) 0.73866(6) 0.51600(10) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.15016(13) 0.77846(7) 0.50446(11) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.088535 0.775642 0.544624 0.024 Uiso 1 1 calc R . . . .
C4 C 0.14663(13) 0.82341(7) 0.43143(11) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.081537 0.850354 0.421245 0.027 Uiso 1 1 calc R . . . .
C5 C 0.24083(13) 0.82734(6) 0.37462(11) 0.0200(3) Uani 1 1 d . . . . .
H5 H 0.238434 0.857144 0.325814 0.024 Uiso 1 1 calc R . . . .
C6 C 0.34067(13) 0.78713(6) 0.38901(10) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.43936(13) 0.79549(6) 0.33073(10) 0.0160(3) Uani 1 1 d . . . . .
H7 H 0.426676 0.822383 0.276644 0.019 Uiso 1 1 calc R . . . .
C8 C 0.64027(13) 0.78016(6) 0.28737(10) 0.0176(3) Uani 1 1 d . . . . .
H8A H 0.628259 0.818809 0.255505 0.021 Uiso 1 1 calc R . . . .
H8B H 0.638346 0.750709 0.233722 0.021 Uiso 1 1 calc R . . . .
C9 C 0.76294(13) 0.77772(6) 0.36167(11) 0.0181(3) Uani 1 1 d . . . . .
H9A H 0.831306 0.773698 0.324270 0.022 Uiso 1 1 calc R . . . .
H9B H 0.775054 0.813489 0.402654 0.022 Uiso 1 1 calc R . . . .
C10 C 0.85643(12) 0.69887(6) 0.46846(10) 0.0166(3) Uani 1 1 d . . . . .
H10 H 0.930517 0.711457 0.450243 0.020 Uiso 1 1 calc R . . . .
C11 C 0.86188(12) 0.65043(6) 0.53986(10) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.97808(13) 0.62291(7) 0.57287(11) 0.0201(3) Uani 1 1 d . . . . .
H12 H 1.047309 0.636782 0.548225 0.024 Uiso 1 1 calc R . . . .
C13 C 0.99115(13) 0.57638(7) 0.64015(12) 0.0232(3) Uani 1 1 d . . . . .
H13 H 1.068231 0.558831 0.661065 0.028 Uiso 1 1 calc R . . . .
C14 C 0.88636(14) 0.55559(6) 0.67707(11) 0.0219(3) Uani 1 1 d . . . . .
H14 H 0.893347 0.523907 0.722574 0.026 Uiso 1 1 calc R . . . .
C15 C 0.77400(13) 0.58213(6) 0.64580(10) 0.0178(3) Uani 1 1 d . . . . .
C16 C 0.75481(12) 0.63095(6) 0.57760(10) 0.0156(3) Uani 1 1 d . . . . .
C17 C 0.57993(14) 0.75799(6) 0.65972(10) 0.0202(3) Uani 1 1 d . . . . .
H17A H 0.646855 0.735732 0.700319 0.024 Uiso 1 1 calc R . . . .
H17B H 0.507079 0.732866 0.647396 0.024 Uiso 1 1 calc R . . . .
C18 C 0.55270(14) 0.81180(6) 0.71960(10) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.64797(15) 0.84163(7) 0.78348(11) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.729385 0.828474 0.789454 0.029 Uiso 1 1 calc R . . . .
C20 C 0.62122(18) 0.89075(7) 0.83787(12) 0.0314(4) Uani 1 1 d . . . . .
H20 H 0.685349 0.910299 0.880266 0.038 Uiso 0.760(3) 1 calc R . P A 2
C21 C 0.50126(18) 0.91141(7) 0.83060(13) 0.0325(4) Uani 1 1 d . . . . .
H21 H 0.483340 0.944274 0.867661 0.039 Uiso 1 1 calc R . . . .
C22 C 0.40979(16) 0.88159(7) 0.76664(13) 0.0312(4) Uani 1 1 d . . . . .
H22 H 0.328673 0.895166 0.760615 0.037 Uiso 0.240(3) 1 calc R . P A 1
C23 C 0.43182(15) 0.83251(7) 0.71077(12) 0.0251(3) Uani 1 1 d . . . . .
H23 H 0.367054 0.813606 0.667997 0.030 Uiso 1 1 calc R . . . .
C24 C 0.50062(13) 0.59424(6) 0.37437(12) 0.0210(3) Uani 1 1 d . . . . .
H24A H 0.414113 0.598807 0.343200 0.025 Uiso 1 1 calc R . . . .
H24B H 0.505094 0.591659 0.448313 0.025 Uiso 1 1 calc R . . . .
C25 C 0.54998(13) 0.53776(6) 0.33596(12) 0.0224(3) Uani 1 1 d . . . . .
C26 C 0.53978(16) 0.52719(7) 0.23082(13) 0.0297(3) Uani 1 1 d . . . . .
H26 H 0.505217 0.555166 0.182636 0.036 Uiso 1 1 calc R . . . .
C27 C 0.58275(18) 0.47370(8) 0.20035(15) 0.0383(4) Uani 1 1 d . . . . .
C28 C 0.63475(17) 0.43102(8) 0.26819(17) 0.0421(5) Uani 1 1 d . . . . .
H28 H 0.661894 0.395477 0.244658 0.050 Uiso 1 1 calc R . . . .
C29 C 0.64576(17) 0.44214(8) 0.37210(16) 0.0412(4) Uani 1 1 d . . . . .
H29 H 0.680487 0.413859 0.419638 0.049 Uiso 1 1 calc R . . . .
C30 C 0.60516(15) 0.49539(7) 0.40578(14) 0.0303(4) Uani 1 1 d . . . . .
H30 H 0.614880 0.502964 0.476012 0.036 Uiso 1 1 calc R . . . .
O3A O 0.5722(4) 0.89033(17) 0.4635(2) 0.0418(8) Uani 0.735(3) 1 d . U P B 1
N5A N 0.6704(16) 0.9768(6) 0.5080(10) 0.0237(16) Uani 0.735(3) 1 d . U P B 1
C31A C 0.6450(2) 0.92158(10) 0.52167(17) 0.0287(5) Uani 0.735(3) 1 d . U P B 1
H31A H 0.686104 0.903903 0.581655 0.034 Uiso 0.735(3) 1 calc R . P B 1
C32A C 0.7542(3) 1.01201(14) 0.5783(2) 0.0511(8) Uani 0.735(3) 1 d . U P B 1
H32A H 0.785340 0.989182 0.638636 0.077 Uiso 0.735(3) 1 calc GR . P B 1
H32B H 0.711546 1.046144 0.597562 0.077 Uiso 0.735(3) 1 calc GR . P B 1
H32C H 0.822122 1.024323 0.546094 0.077 Uiso 0.735(3) 1 calc GR . P B 1
C33A C 0.6227(2) 1.00513(11) 0.4064(2) 0.0381(6) Uani 0.735(3) 1 d . U P B 1
H33A H 0.690230 1.011496 0.369998 0.057 Uiso 0.735(3) 1 calc GR . P B 1
H33B H 0.584885 1.042307 0.417300 0.057 Uiso 0.735(3) 1 calc GR . P B 1
H33C H 0.562317 0.979760 0.366568 0.057 Uiso 0.735(3) 1 calc GR . P B 1
O3B O 0.5865(12) 0.8940(5) 0.4250(7) 0.042(2) Uani 0.265(3) 1 d . U P B 2
N5B N 0.671(4) 0.9767(19) 0.495(3) 0.025(3) Uani 0.265(3) 1 d . U P B 2
C31B C 0.6169(7) 0.9458(3) 0.4249(5) 0.0389(18) Uani 0.265(3) 1 d . U P B 2
H31B H 0.595631 0.964854 0.361797 0.047 Uiso 0.265(3) 1 calc R . P B 2
C32B C 0.7055(8) 1.0369(3) 0.5054(7) 0.047(2) Uani 0.265(3) 1 d . U P B 2
H32D H 0.700428 1.054301 0.438483 0.071 Uiso 0.265(3) 1 calc GR . P B 2
H32E H 0.789025 1.039934 0.542251 0.071 Uiso 0.265(3) 1 calc GR . P B 2
H32F H 0.650486 1.057241 0.542738 0.071 Uiso 0.265(3) 1 calc GR . P B 2
C33B C 0.6833(7) 0.9457(3) 0.6084(5) 0.0387(18) Uani 0.265(3) 1 d . U P B 2
H33D H 0.602030 0.937261 0.622580 0.058 Uiso 0.265(3) 1 calc GR . P B 2
H33E H 0.725359 0.972147 0.659876 0.058 Uiso 0.265(3) 1 calc GR . P B 2
H33F H 0.729651 0.909710 0.609299 0.058 Uiso 0.265(3) 1 calc GR . P B 2
Cl Cl 0.90101(3) 0.81730(2) 0.63392(3) 0.02364(9) 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
Co O1 1.8966(9) . ?
Co O2 1.8938(9) . ?
Co N1 1.8942(11) . ?
Co N2 1.8990(11) . ?
Co N3 1.9762(12) . ?
Co N4 1.9803(12) . ?
F1 C2 1.3673(16) . ?
F2 C15 1.3560(16) . ?
F3A C20 1.215(4) . ?
F3B C22 1.310(2) . ?
F4 C27 1.352(2) . ?
O1 C1 1.3061(16) . ?
O2 C16 1.3009(16) . ?
N1 C7 1.2813(18) . ?
N1 C8 1.4697(17) . ?
N2 C9 1.4727(17) . ?
N2 C10 1.2855(18) . ?
N3 H3A 0.852(14) . ?
N3 H3B 0.868(14) . ?
N3 C17 1.4917(17) . ?
N4 H4A 0.869(14) . ?
N4 H4B 0.879(14) . ?
N4 C24 1.4943(18) . ?
C1 C2 1.4125(19) . ?
C1 C6 1.4206(19) . ?
C2 C3 1.369(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.4099(19) . ?
C6 C7 1.4437(19) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5193(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.440(2) . ?
C11 C12 1.4153(19) . ?
C11 C16 1.4214(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(2) . ?
C15 C16 1.4179(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.510(2) . ?
C18 C19 1.396(2) . ?
C18 C23 1.390(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(2) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(2) . ?
C25 C26 1.393(2) . ?
C25 C30 1.393(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(2) . ?
C27 C28 1.372(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(2) . ?
C30 H30 0.9300 . ?
O3A C31A 1.229(5) . ?
N5A C31A 1.302(15) . ?
N5A C32A 1.429(15) . ?
N5A C33A 1.495(12) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
O3B C31B 1.220(13) . ?
N5B C31B 1.23(4) . ?
N5B C32B 1.41(4) . ?
N5B C33B 1.64(4) . ?
C31B H31B 0.9300 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?

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
O1 Co N2 178.48(5) . . ?
O1 Co N3 89.76(5) . . ?
O1 Co N4 89.68(4) . . ?
O2 Co O1 86.98(4) . . ?
O2 Co N1 179.13(5) . . ?
O2 Co N2 94.50(5) . . ?
O2 Co N3 90.24(5) . . ?
O2 Co N4 88.52(5) . . ?
N1 Co O1 93.25(4) . . ?
N1 Co N2 85.27(5) . . ?
N1 Co N3 90.60(5) . . ?
N1 Co N4 90.63(5) . . ?
N2 Co N3 89.90(5) . . ?
N2 Co N4 90.69(5) . . ?
N3 Co N4 178.67(5) . . ?
C1 O1 Co 122.17(8) . . ?
C16 O2 Co 125.07(9) . . ?
C7 N1 Co 126.88(10) . . ?
C7 N1 C8 120.71(12) . . ?
C8 N1 Co 112.40(9) . . ?
C9 N2 Co 112.71(9) . . ?
C10 N2 Co 126.98(10) . . ?
C10 N2 C9 120.07(12) . . ?
Co N3 H3A 111.5(11) . . ?
Co N3 H3B 107.7(11) . . ?
H3A N3 H3B 105.6(16) . . ?
C17 N3 Co 115.68(9) . . ?
C17 N3 H3A 105.7(12) . . ?
C17 N3 H3B 110.1(11) . . ?
Co N4 H4A 107.0(11) . . ?
Co N4 H4B 110.4(11) . . ?
H4A N4 H4B 106.8(15) . . ?
C24 N4 Co 116.54(9) . . ?
C24 N4 H4A 107.4(11) . . ?
C24 N4 H4B 108.3(11) . . ?
O1 C1 C2 119.29(12) . . ?
O1 C1 C6 125.83(12) . . ?
C2 C1 C6 114.88(12) . . ?
F1 C2 C1 116.28(12) . . ?
F1 C2 C3 118.93(12) . . ?
C3 C2 C1 124.78(13) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.03(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.22(13) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.38(14) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.78(12) . . ?
C5 C6 C1 120.65(13) . . ?
C5 C6 C7 118.57(13) . . ?
N1 C7 C6 124.05(13) . . ?
N1 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
N1 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
N1 C8 C9 106.20(11) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
N2 C9 C8 106.53(11) . . ?
N2 C9 H9A 110.4 . . ?
N2 C9 H9B 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.71(13) . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 117.98(13) . . ?
C12 C11 C16 120.49(13) . . ?
C16 C11 C10 121.52(12) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.68(14) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.93(13) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.67(14) . . ?
C15 C14 H14 120.2 . . ?
F2 C15 C14 119.01(13) . . ?
F2 C15 C16 116.90(12) . . ?
C14 C15 C16 124.09(13) . . ?
O2 C16 C11 126.35(13) . . ?
O2 C16 C15 118.53(12) . . ?
C15 C16 C11 115.11(12) . . ?
N3 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
N3 C17 C18 111.90(11) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 120.77(14) . . ?
C23 C18 C17 120.03(14) . . ?
C23 C18 C19 119.20(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.94(15) . . ?
C20 C19 H19 120.0 . . ?
F3A C20 C19 130.8(3) . . ?
F3A C20 C21 107.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.42(16) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.37(15) . . ?
C22 C21 H21 121.3 . . ?
F3B C22 C21 116.97(16) . . ?
F3B C22 C23 119.62(17) . . ?
C21 C22 H22 118.3 . . ?
C21 C22 C23 123.35(16) . . ?
C23 C22 H22 118.3 . . ?
C18 C23 H23 120.6 . . ?
C22 C23 C18 118.71(15) . . ?
C22 C23 H23 120.6 . . ?
N4 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
N4 C24 C25 112.21(12) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C26 C25 C24 120.57(14) . . ?
C26 C25 C30 119.36(15) . . ?
C30 C25 C24 120.06(14) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.87(16) . . ?
C27 C26 H26 121.1 . . ?
F4 C27 C26 118.35(18) . . ?
F4 C27 C28 118.24(17) . . ?
C28 C27 C26 123.40(17) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.34(17) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.06(18) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.94(17) . . ?
C29 C30 H30 119.5 . . ?
C31A N5A C32A 125.0(9) . . ?
C31A N5A C33A 119.1(10) . . ?
C32A N5A C33A 115.3(10) . . ?
O3A C31A N5A 126.7(6) . . ?
O3A C31A H31A 116.6 . . ?
N5A C31A H31A 116.6 . . ?
N5A C32A H32A 109.5 . . ?
N5A C32A H32B 109.5 . . ?
N5A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N5A C33A H33A 109.5 . . ?
N5A C33A H33B 109.5 . . ?
N5A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31B N5B C32B 135(3) . . ?
C31B N5B C33B 113(3) . . ?
C32B N5B C33B 110(3) . . ?
O3B C31B N5B 130(2) . . ?
O3B C31B H31B 115.0 . . ?
N5B C31B H31B 115.0 . . ?
N5B C32B H32D 109.5 . . ?
N5B C32B H32E 109.5 . . ?
N5B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N5B C33B H33D 109.5 . . ?
N5B C33B H33E 109.5 . . ?
N5B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A Cl 0.852(14) 2.411(14) 3.2594(12) 173.5(16) .
N3 H3B O3A 0.868(14) 2.145(15) 2.921(4) 148.6(15) .

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
Co O1 C1 C2 -153.61(10) . . . . ?
Co O1 C1 C6 26.88(17) . . . . ?
Co O2 C16 C11 10.12(19) . . . . ?
Co O2 C16 C15 -170.68(9) . . . . ?
Co N1 C7 C6 0.0(2) . . . . ?
Co N1 C8 C9 -36.61(13) . . . . ?
Co N2 C9 C8 -33.03(13) . . . . ?
Co N2 C10 C11 1.7(2) . . . . ?
Co N3 C17 C18 -158.37(10) . . . . ?
Co N4 C24 C25 -144.74(10) . . . . ?
F1 C2 C3 C4 179.77(12) . . . . ?
F2 C15 C16 O2 1.90(18) . . . . ?
F2 C15 C16 C11 -178.81(11) . . . . ?
F3A C20 C21 C22 -175.3(3) . . . . ?
F3B C22 C23 C18 -176.95(14) . . . . ?
F4 C27 C28 C29 -179.85(17) . . . . ?
O1 Co O2 C16 170.48(11) . . . . ?
O1 Co N1 C7 16.32(12) . . . . ?
O1 Co N1 C8 -164.95(9) . . . . ?
O1 C1 C2 F1 2.64(18) . . . . ?
O1 C1 C2 C3 -178.81(13) . . . . ?
O1 C1 C6 C5 177.03(12) . . . . ?
O1 C1 C6 C7 -3.7(2) . . . . ?
O2 Co O1 C1 152.23(10) . . . . ?
O2 Co N2 C9 -170.02(9) . . . . ?
O2 Co N2 C10 4.24(12) . . . . ?
N1 Co O1 C1 -28.62(10) . . . . ?
N1 Co N2 C9 10.83(9) . . . . ?
N1 Co N2 C10 -174.91(12) . . . . ?
N1 C8 C9 N2 43.36(14) . . . . ?
N2 Co O2 C16 -9.86(11) . . . . ?
N2 Co N1 C7 -163.33(12) . . . . ?
N2 Co N1 C8 15.41(9) . . . . ?
N2 C10 C11 C12 176.33(13) . . . . ?
N2 C10 C11 C16 -4.5(2) . . . . ?
N3 Co O1 C1 61.97(10) . . . . ?
N3 Co O2 C16 -99.78(11) . . . . ?
N3 Co N1 C7 -73.47(12) . . . . ?
N3 Co N1 C8 105.26(9) . . . . ?
N3 Co N2 C9 -79.78(9) . . . . ?
N3 Co N2 C10 94.48(12) . . . . ?
N3 C17 C18 C19 -85.96(16) . . . . ?
N3 C17 C18 C23 93.45(16) . . . . ?
N4 Co O1 C1 -119.23(10) . . . . ?
N4 Co O2 C16 80.72(11) . . . . ?
N4 Co N1 C7 106.03(12) . . . . ?
N4 Co N1 C8 -75.23(9) . . . . ?
N4 Co N2 C9 101.41(9) . . . . ?
N4 Co N2 C10 -84.33(12) . . . . ?
N4 C24 C25 C26 -66.75(18) . . . . ?
N4 C24 C25 C30 113.91(15) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C6 C7 N1 -11.1(2) . . . . ?
C2 C1 C6 C5 -2.50(18) . . . . ?
C2 C1 C6 C7 176.75(12) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C1 2.3(2) . . . . ?
C4 C5 C6 C7 -176.93(13) . . . . ?
C5 C6 C7 N1 168.18(13) . . . . ?
C6 C1 C2 F1 -177.80(11) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C7 N1 C8 C9 142.21(13) . . . . ?
C8 N1 C7 C6 -178.63(12) . . . . ?
C9 N2 C10 C11 175.62(12) . . . . ?
C10 N2 C9 C8 152.27(12) . . . . ?
C10 C11 C12 C13 -179.63(13) . . . . ?
C10 C11 C16 O2 -1.9(2) . . . . ?
C10 C11 C16 C15 178.85(12) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C11 C16 O2 177.25(13) . . . . ?
C12 C11 C16 C15 -1.97(19) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 F2 179.93(12) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C14 C15 C16 O2 -177.50(13) . . . . ?
C14 C15 C16 C11 1.8(2) . . . . ?
C16 C11 C12 C13 1.2(2) . . . . ?
C17 C18 C19 C20 -179.87(13) . . . . ?
C17 C18 C23 C22 179.78(13) . . . . ?
C18 C19 C20 F3A 173.3(3) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C18 C23 C22 -0.8(2) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C21 C22 F3B 177.68(15) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C22 C23 C18 0.2(2) . . . . ?
C23 C18 C19 C20 0.7(2) . . . . ?
C24 C25 C26 C27 -177.72(15) . . . . ?
C24 C25 C30 C29 176.95(15) . . . . ?
C25 C26 C27 F4 179.12(15) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C25 C30 C29 -2.4(2) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 1.7(3) . . . . ?
C30 C25 C26 C27 1.6(2) . . . . ?
C32A N5A C31A O3A 178.9(9) . . . . ?
C33A N5A C31A O3A -9.3(18) . . . . ?
C32B N5B C31B O3B -176(3) . . . . ?
C33B N5B C31B O3B -11(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_[Co(tfacen)(NH3)2]+
_database_code_depnum_ccdc_archive 'CCDC 1864185'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Co F6 N4 O2, C H4 O, Cl'
_chemical_formula_sum            'C13 H22 Cl Co F6 N4 O3'
_chemical_formula_weight         490.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H22ClCoF6N4O3
_chemical_oxdiff_usercomment     MeOH/Ether
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9661(2)
_cell_length_b                   11.0108(2)
_cell_length_c                   11.9024(2)
_cell_angle_alpha                65.768(2)
_cell_angle_beta                 89.306(2)
_cell_angle_gamma                82.092(2)
_cell_volume                     941.82(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11262
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.7700
_cell_measurement_theta_min      2.0400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -10 -5 0.1131
0 -1 -16 0.0075
0 0 15 0.0213
11 2 -3 0.1040
0 15 5 0.0415
0 -15 -5 0.0623
5 1 14 0.0539
-1 8 17 0.0299
-1 -11 6 0.0439
-8 -1 11 0.0767
-1 -15 -5 0.0544
-11 -2 3 0.1028

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1658 -10.4728 -5.4991 -0.0077 -0.0309 0.9995
0.3098 -0.8647 -15.6604 0.2315 0.9660 0.1150
0.2702 0.0184 15.2690 -0.2329 -0.9719 -0.0344
10.9870 2.2534 -2.8916 -0.7046 0.3355 0.6253
-0.4675 15.1988 5.3724 -0.5575 0.2659 -0.7864
-0.1707 -15.3125 -5.1986 0.5978 -0.2851 0.7493
5.0000 1.0000 14.0000 -0.5363 -0.8254 0.2343
-1.0000 8.0000 17.0000 -0.4478 -0.7683 -0.5113
-1.0000 -11.0000 6.0000 0.3453 -0.8307 0.4476
-8.0000 -1.0000 11.0000 0.3658 -0.7860 -0.5163
-1.0000 -15.0000 -5.0000 0.6350 -0.2898 0.6787
-11.0000 -2.0000 3.0000 0.6953 -0.3323 -0.6388

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23740
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  21.00   0.50    2.60    --    6.71 -57.00 -90.00  172
  2  ω    -26.00  24.00   0.50    2.60    --   -7.81 -99.00-150.00  100
  3  ω    -26.00  24.00   0.50    2.60    --   -7.81 -99.00   0.00  100
  4  ω    -26.00  24.00   0.50    2.60    --   -7.81 -99.00 120.00  100
  5  ω    -65.00  28.00   0.50    2.60    --    6.71 -77.00 150.00  186
  6  ω     -3.00  79.00   0.50    2.60    --    6.71  37.00 -90.00  164
  7  ω     -3.00  79.00   0.50    2.60    --    6.71  37.00 150.00  164
  8  ω    -66.00  18.00   0.50    2.60    --    6.71 -37.00 -30.00  168
  9  ω    -66.00 -21.00   0.50    2.60    --    6.71 -37.00-180.00   90
 10  ω    -66.00  18.00   0.50    2.60    --    6.71 -37.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609658000
_diffrn_orient_matrix_UB_12      -0.0335589000
_diffrn_orient_matrix_UB_13      -0.0141357000
_diffrn_orient_matrix_UB_21      0.0054999000
_diffrn_orient_matrix_UB_22      0.0402161000
_diffrn_orient_matrix_UB_23      -0.0637966000
_diffrn_orient_matrix_UB_31      0.0659810000
_diffrn_orient_matrix_UB_32      -0.0485263000
_diffrn_orient_matrix_UB_33      -0.0033599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4400
_reflns_number_total             5022
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.3062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3D
 0.84 with sigma of 0.02
 N3-H3A = N3-H3C = N3-H3B = N4-H4C = N4-H4B = N4-H4A
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.28330(2) 0.36538(2) 0.67570(2) 0.01240(6) Uani 1 1 d . . . . .
F1 F 0.35020(13) 0.19835(9) 0.32578(8) 0.0300(2) Uani 1 1 d . . . . .
F2 F 0.42138(11) 0.38978(10) 0.29640(8) 0.0253(2) Uani 1 1 d . . . . .
F3 F 0.15905(10) 0.36692(10) 0.29813(8) 0.02375(19) Uani 1 1 d . . . . .
F4 F 0.05465(11) 0.78841(9) 0.47643(8) 0.02296(19) Uani 1 1 d . . . . .
F5 F 0.29632(11) 0.83421(9) 0.51300(9) 0.0250(2) Uani 1 1 d . . . . .
F6 F 0.08461(12) 0.85339(9) 0.62132(9) 0.0255(2) Uani 1 1 d . . . . .
O1 O 0.27523(12) 0.37626(9) 0.51142(9) 0.01536(19) Uani 1 1 d . . . . .
O2 O 0.26071(12) 0.55685(10) 0.59546(9) 0.01537(19) Uani 1 1 d . . . . .
N1 N 0.30274(14) 0.17422(11) 0.75430(10) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.29198(15) 0.35888(12) 0.83803(10) 0.0149(2) Uani 1 1 d . . . . .
N3 N 0.53183(15) 0.35196(13) 0.67052(11) 0.0163(2) Uani 1 1 d D . . . .
H3A H 0.562(2) 0.4096(16) 0.6026(14) 0.020 Uiso 1 1 d DR . . . .
H3B H 0.579(2) 0.2737(15) 0.6787(16) 0.020 Uiso 1 1 d DR . . . .
H3C H 0.576(2) 0.3666(18) 0.7285(15) 0.020 Uiso 1 1 d DR . . . .
N4 N 0.03517(15) 0.37884(13) 0.67371(11) 0.0156(2) Uani 1 1 d D . . . .
H4A H 0.000(2) 0.3359(17) 0.6331(15) 0.019 Uiso 1 1 d DR . . . .
H4B H -0.011(2) 0.4626(15) 0.6350(16) 0.019 Uiso 1 1 d DR . . . .
H4C H -0.007(2) 0.3483(17) 0.7478(14) 0.019 Uiso 1 1 d DR . . . .
C1 C 0.31200(17) 0.30483(14) 0.35268(13) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.31123(16) 0.26943(14) 0.48990(12) 0.0135(3) Uani 1 1 d . . . . .
C3 C 0.34098(17) 0.13798(14) 0.57072(13) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.370873 0.072700 0.538193 0.019 Uiso 1 1 calc R . . . .
C4 C 0.33034(16) 0.09105(14) 0.70186(13) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.2841(2) 0.12471(14) 0.88804(13) 0.0193(3) Uani 1 1 d . . . . .
H5A H 0.349291 0.033550 0.930813 0.023 Uiso 1 1 calc R . . . .
H5B H 0.163215 0.119785 0.907055 0.023 Uiso 1 1 calc R . . . .
C6 C 0.35069(19) 0.22197(14) 0.93049(13) 0.0189(3) Uani 1 1 d . . . . .
H6A H 0.307332 0.210611 1.011987 0.023 Uiso 1 1 calc R . . . .
H6B H 0.476228 0.205026 0.938028 0.023 Uiso 1 1 calc R . . . .
C7 C 0.25684(17) 0.45932(15) 0.86921(13) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.20602(17) 0.59421(14) 0.77863(13) 0.0166(3) Uani 1 1 d . . . . .
H8 H 0.165459 0.661724 0.806612 0.020 Uiso 1 1 calc R . . . .
C9 C 0.21278(16) 0.63045(13) 0.65532(13) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.16184(17) 0.77700(14) 0.56736(13) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.35374(19) -0.05865(14) 0.77669(13) 0.0189(3) Uani 1 1 d . . . . .
H11A H 0.463778 -0.087451 0.822604 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.349870 -0.104324 0.721542 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.262844 -0.081780 0.834711 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.2675(2) 0.43895(17) 1.00238(14) 0.0271(3) Uani 1 1 d . . . . .
H12A H 0.181612 0.384150 1.047751 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.247105 0.526566 1.007001 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.380536 0.392888 1.038885 0.041 Uiso 1 1 calc GR . . . .
O3 O 0.28007(14) -0.06599(12) 0.18570(11) 0.0280(3) Uani 1 1 d D . . . .
H3D H 0.249(3) -0.111(2) 0.1523(18) 0.034 Uiso 1 1 d DR . . . .
C13 C 0.1332(2) 0.01222(17) 0.20401(15) 0.0278(3) Uani 1 1 d . . . . .
H13A H 0.165199 0.059070 0.253123 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.050499 -0.047002 0.247626 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.082733 0.078395 0.123865 0.042 Uiso 1 1 calc GR . . . .
Cl Cl 0.82239(5) 0.25942(4) 0.92128(3) 0.02390(9) 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
Co O1 1.9106(9) . ?
Co O2 1.9069(10) . ?
Co N1 1.9044(12) . ?
Co N2 1.9056(11) . ?
Co N3 1.9670(12) . ?
Co N4 1.9614(12) . ?
F1 C1 1.3332(16) . ?
F2 C1 1.3336(17) . ?
F3 C1 1.3414(16) . ?
F4 C10 1.3407(16) . ?
F5 C10 1.3406(16) . ?
F6 C10 1.3379(16) . ?
O1 C2 1.2977(16) . ?
O2 C9 1.3009(16) . ?
N1 C4 1.2990(18) . ?
N1 C5 1.4688(17) . ?
N2 C6 1.4693(17) . ?
N2 C7 1.2994(18) . ?
N3 H3A 0.855(14) . ?
N3 H3B 0.857(14) . ?
N3 H3C 0.862(14) . ?
N4 H4A 0.873(14) . ?
N4 H4B 0.872(14) . ?
N4 H4C 0.885(14) . ?
C1 C2 1.5157(18) . ?
C2 C3 1.3582(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.4342(19) . ?
C4 C11 1.5031(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.436(2) . ?
C7 C12 1.5086(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3562(19) . ?
C9 C10 1.5193(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O3 H3D 0.817(15) . ?
O3 C13 1.4245(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co N3 88.81(5) . . ?
O1 Co N4 88.72(5) . . ?
O2 Co O1 84.08(4) . . ?
O2 Co N3 90.75(5) . . ?
O2 Co N4 89.11(5) . . ?
N1 Co O1 95.35(4) . . ?
N1 Co O2 179.07(5) . . ?
N1 Co N2 85.97(5) . . ?
N1 Co N3 89.96(5) . . ?
N1 Co N4 90.15(5) . . ?
N2 Co O1 178.66(5) . . ?
N2 Co O2 94.61(5) . . ?
N2 Co N3 90.94(5) . . ?
N2 Co N4 91.54(5) . . ?
N4 Co N3 177.52(5) . . ?
C2 O1 Co 121.12(8) . . ?
C9 O2 Co 120.73(9) . . ?
C4 N1 Co 126.85(10) . . ?
C4 N1 C5 120.84(12) . . ?
C5 N1 Co 112.31(9) . . ?
C6 N2 Co 111.62(9) . . ?
C7 N2 Co 127.04(10) . . ?
C7 N2 C6 121.31(12) . . ?
Co N3 H3A 111.5(12) . . ?
Co N3 H3B 112.1(12) . . ?
Co N3 H3C 112.3(12) . . ?
H3A N3 H3B 107.8(17) . . ?
H3A N3 H3C 106.4(17) . . ?
H3B N3 H3C 106.4(17) . . ?
Co N4 H4A 110.6(11) . . ?
Co N4 H4B 110.3(12) . . ?
Co N4 H4C 114.3(11) . . ?
H4A N4 H4B 106.1(16) . . ?
H4A N4 H4C 108.4(17) . . ?
H4B N4 H4C 106.8(16) . . ?
F1 C1 F2 107.17(11) . . ?
F1 C1 F3 106.71(11) . . ?
F1 C1 C2 113.69(12) . . ?
F2 C1 F3 106.10(11) . . ?
F2 C1 C2 112.09(11) . . ?
F3 C1 C2 110.64(11) . . ?
O1 C2 C1 111.40(11) . . ?
O1 C2 C3 129.41(12) . . ?
C3 C2 C1 119.15(12) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.44(12) . . ?
C4 C3 H3 117.8 . . ?
N1 C4 C3 121.52(13) . . ?
N1 C4 C11 121.14(12) . . ?
C3 C4 C11 117.34(12) . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
N1 C5 C6 107.70(11) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N2 C6 C5 107.54(11) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 C8 121.52(12) . . ?
N2 C7 C12 121.30(13) . . ?
C8 C7 C12 117.19(13) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 C7 123.57(13) . . ?
C9 C8 H8 118.2 . . ?
O2 C9 C8 129.50(13) . . ?
O2 C9 C10 111.10(11) . . ?
C8 C9 C10 119.40(12) . . ?
F4 C10 C9 111.03(11) . . ?
F5 C10 F4 106.53(11) . . ?
F5 C10 C9 111.68(11) . . ?
F6 C10 F4 106.60(11) . . ?
F6 C10 F5 106.80(11) . . ?
F6 C10 C9 113.78(12) . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O3 H3D 108.1(15) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
Co O1 C2 C1 -174.70(8) . . . . ?
Co O1 C2 C3 7.51(19) . . . . ?
Co O2 C9 C8 15.19(19) . . . . ?
Co O2 C9 C10 -165.86(8) . . . . ?
Co N1 C4 C3 -3.43(19) . . . . ?
Co N1 C4 C11 176.10(10) . . . . ?
Co N1 C5 C6 -30.85(13) . . . . ?
Co N2 C6 C5 -34.43(13) . . . . ?
Co N2 C7 C8 -0.6(2) . . . . ?
Co N2 C7 C12 179.32(11) . . . . ?
F1 C1 C2 O1 179.32(11) . . . . ?
F1 C1 C2 C3 -2.63(18) . . . . ?
F2 C1 C2 O1 57.58(15) . . . . ?
F2 C1 C2 C3 -124.37(13) . . . . ?
F3 C1 C2 O1 -60.63(15) . . . . ?
F3 C1 C2 C3 117.42(14) . . . . ?
O1 C2 C3 C4 2.8(2) . . . . ?
O2 C9 C10 F4 49.02(15) . . . . ?
O2 C9 C10 F5 -69.73(14) . . . . ?
O2 C9 C10 F6 169.28(11) . . . . ?
N1 C5 C6 N2 41.27(15) . . . . ?
N2 C7 C8 C9 -9.3(2) . . . . ?
C1 C2 C3 C4 -174.80(12) . . . . ?
C2 C3 C4 N1 -5.2(2) . . . . ?
C2 C3 C4 C11 175.24(13) . . . . ?
C4 N1 C5 C6 148.73(13) . . . . ?
C5 N1 C4 C3 177.05(12) . . . . ?
C5 N1 C4 C11 -3.42(19) . . . . ?
C6 N2 C7 C8 177.44(13) . . . . ?
C6 N2 C7 C12 -2.7(2) . . . . ?
C7 N2 C6 C5 147.28(13) . . . . ?
C7 C8 C9 O2 1.0(2) . . . . ?
C7 C8 C9 C10 -177.84(13) . . . . ?
C8 C9 C10 F4 -131.92(13) . . . . ?
C8 C9 C10 F5 109.34(14) . . . . ?
C8 C9 C10 F6 -11.65(18) . . . . ?
C12 C7 C8 C9 170.84(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.832

#===END
####################################################################### 
# 
# 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_[Co(tfacen)(3F-BnNH2)2]+
_database_code_depnum_ccdc_archive 'CCDC 1864184'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_audit_creation_date             2017-08-16
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Co F8 N4 O2, C4 H10 O, Cl'
_chemical_formula_sum            'C30 H38 Cl Co F8 N4 O3'
_chemical_formula_weight         749.02
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H38ClCoF8N4O3
_chemical_oxdiff_usercomment     MeOH/Ether
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.4493(3)
_cell_length_b                   15.4493(3)
_cell_length_c                   14.4740(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3454.67(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.7100
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 3 20 0.1540
-17 14 -1 0.0259
-1 -1 -20 0.1401
17 -14 2 0.0407
-12 -18 1 0.0241
5 -21 2 0.0287
15 -16 1 0.0287
21 -6 0 0.0343
20 9 -1 0.0324
10 19 -1 0.0269

_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8957 3.3580 20.0876 0.0159 0.0673 0.9976
-16.5596 14.0462 -1.4765 0.2330 0.9721 0.0266
-1.2907 -0.6550 -20.3698 0.0290 0.1197 -0.9924
16.5379 -13.9651 2.2009 -0.2331 -0.9724 0.0091
-12.3101 -17.9238 1.2649 -0.9915 0.1301 -0.0090
4.9990 -21.0002 2.0007 -0.7591 -0.6442 -0.0173
14.9999 -15.9999 1.0002 -0.3431 -0.9466 -0.0571
21.0009 -5.9997 -0.0003 0.1932 -0.9826 -0.0650
20.0018 9.0005 -1.0009 0.7873 -0.6293 -0.0361
10.0018 19.0004 -1.0009 0.9861 -0.0146 0.0311

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  77.00   0.50   17.00    --    6.71   8.00 131.00  148
  2  ω     54.00  79.00   0.50   17.00    --    6.71  57.00-180.00   50
  3  ω     -7.00  38.00   0.50   17.00    --    6.71  57.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208324000
_diffrn_orient_matrix_UB_12      0.0407214000
_diffrn_orient_matrix_UB_13      -0.0040509000
_diffrn_orient_matrix_UB_21      -0.0409131000
_diffrn_orient_matrix_UB_22      0.0205597000
_diffrn_orient_matrix_UB_23      -0.0039454000
_diffrn_orient_matrix_UB_31      -0.0016489000
_diffrn_orient_matrix_UB_32      0.0050662000
_diffrn_orient_matrix_UB_33      0.0486601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3389
_reflns_number_total             3800
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1318 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+2.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7B \\sim N2-C7A
 with sigma of 0.02
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
 F4B-C10B \\sim F4A-C10A
 with sigma of 0.02
3. Restrained planarity
 C8B, C9B, C10B, C11B, C12A, C13B, F4B
 with sigma of 0.1
 C8A, C9A, C10A, C11A, C12B, C13A, F4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(F4B) = Uanis(F4A)
Uanis(C8A) = Uanis(C8B) = Uanis(C9A) = Uanis(C9B) = Uanis(C10A) = Uanis(C10B) =
Uanis(C11A) = Uanis(C11B) = Uanis(C12B) = Uanis(C12A) = Uanis(C13A) =
Uanis(C13B)
5. Rigid body (RIGU) restrains
 N2, F4A, C7A, C8A, C9A, C10A, C11A, C12B, C13A, F4B, C7B, C8B, C9B, C10B,
 C11B, C12A, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{F4A, C7A, C8A, C9A, C10A, C11A, C12A, C13A} sigma for 1-2: 0.02, 1-3: 0.04
as
{F4B, C7B, C8B, C9B, C10B, C11B, C12B, C13B}
7. Others
 Sof(H2BC)=Sof(H2BD)=Sof(F4B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(F4A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 N2(H2AA,H2AB), N2(H2BC,H2BD), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C14(H14A,H14B)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C9B(H9B), C11B(H11B),
 C12B(H12B), C13B(H13B)
8.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.38333(3) 0.38333(3) 0.500000 0.0218(2) Uani 1 2 d S TU P A .
F1 F 0.3311(2) 0.1406(3) 0.6706(4) 0.0739(14) Uani 1 1 d . U . . .
F2 F 0.3748(5) 0.0925(2) 0.5429(3) 0.105(2) Uani 1 1 d . U . . .
F3 F 0.4574(2) 0.0924(2) 0.6603(3) 0.0560(10) Uani 1 1 d . U . . .
O1 O 0.3719(2) 0.2658(2) 0.5362(2) 0.0252(6) Uani 1 1 d . U . . .
N1 N 0.5003(3) 0.3933(3) 0.5395(3) 0.0283(8) Uani 1 1 d . U . . .
N2 N 0.3418(3) 0.4215(3) 0.6223(3) 0.0292(8) Uani 1 1 d D U . . .
H2AA H 0.389239 0.434037 0.657072 0.035 Uiso 0.643(6) 1 calc R . . A 1
H2AB H 0.312554 0.472017 0.613896 0.035 Uiso 0.643(6) 1 calc R . . A 1
H2BC H 0.324033 0.372834 0.652153 0.035 Uiso 0.357(6) 1 calc R . . A 2
H2BD H 0.389294 0.440884 0.653195 0.035 Uiso 0.357(6) 1 calc R . . A 2
C1 C 0.3985(3) 0.1379(3) 0.6150(4) 0.0348(11) Uani 1 1 d . U . . .
C2 C 0.4276(3) 0.2280(3) 0.5885(3) 0.0242(9) Uani 1 1 d . U . . .
C3 C 0.5056(3) 0.2588(3) 0.6187(3) 0.0284(9) Uani 1 1 d . U . . .
H3 H 0.537357 0.224484 0.661309 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5422(3) 0.3392(3) 0.5905(3) 0.0291(10) Uani 1 1 d . U . . .
C5 C 0.5408(3) 0.4732(3) 0.5055(4) 0.0403(12) Uani 1 1 d . U . . .
H5A H 0.569446 0.462155 0.445467 0.048 Uiso 1 1 calc R . . . .
H5B H 0.585337 0.493054 0.549951 0.048 Uiso 1 1 calc R . . . .
C6 C 0.6345(3) 0.3558(4) 0.6193(4) 0.0383(11) Uani 1 1 d . U . . .
H6A H 0.670540 0.363583 0.564256 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.655903 0.306327 0.655063 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.636960 0.408143 0.657412 0.057 Uiso 1 1 calc GR . . . .
F4A F 0.2533(6) 0.5882(7) 0.9222(6) 0.098(3) Uani 0.643(6) 1 d D U . A 1
C7A C 0.2887(6) 0.3667(6) 0.6749(6) 0.045(2) Uani 0.643(6) 1 d D U . A 1
H7AA H 0.325344 0.323892 0.707425 0.054 Uiso 0.643(6) 1 calc R . . A 1
H7AB H 0.249591 0.334556 0.632935 0.054 Uiso 0.643(6) 1 calc R . . A 1
C8A C 0.2345(7) 0.4154(9) 0.7455(7) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
C9A C 0.2714(7) 0.4788(9) 0.8027(7) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
H9A H 0.331621 0.490838 0.798725 0.081 Uiso 0.643(6) 1 calc R . . A 1
C10A C 0.2188(7) 0.5252(9) 0.8669(7) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
C11A C 0.1370(7) 0.5002(10) 0.8784(8) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
H11A H 0.101961 0.528743 0.922930 0.081 Uiso 0.643(6) 1 calc R . . A 1
C12A C 0.1024(8) 0.4343(11) 0.8271(8) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
H12A H 0.046458 0.412563 0.841345 0.081 Uiso 0.643(6) 1 calc R . . A 1
C13A C 0.1495(7) 0.3989(9) 0.7538(8) 0.0674(13) Uani 0.643(6) 1 d D U . A 1
H13A H 0.121289 0.363161 0.709763 0.081 Uiso 0.643(6) 1 calc R . . A 1
F4B F 0.2458(10) 0.5074(13) 0.9728(10) 0.098(3) Uani 0.357(6) 1 d D U . A 2
C7B C 0.2753(9) 0.4851(10) 0.6371(9) 0.036(3) Uani 0.357(6) 1 d D U . A 2
H7BA H 0.233127 0.479806 0.585901 0.043 Uiso 0.357(6) 1 calc R . . A 2
H7BB H 0.302419 0.542931 0.631579 0.043 Uiso 0.357(6) 1 calc R . . A 2
C8B C 0.2254(11) 0.4835(15) 0.7258(11) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
C9B C 0.2551(12) 0.5152(13) 0.8088(11) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
H9B H 0.306491 0.548663 0.813184 0.081 Uiso 0.357(6) 1 calc R . . A 2
C10B C 0.2037(11) 0.4946(15) 0.8882(11) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
C11B C 0.1256(12) 0.4575(18) 0.8839(13) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
H11B H 0.091795 0.447758 0.937811 0.081 Uiso 0.357(6) 1 calc R . . A 2
C12B C 0.0967(13) 0.434(2) 0.7980(13) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
H12B H 0.037296 0.421062 0.788859 0.081 Uiso 0.357(6) 1 calc R . . A 2
C13B C 0.1546(12) 0.4298(17) 0.7235(13) 0.0674(13) Uani 0.357(6) 1 d D U . A 2
H13B H 0.145159 0.391195 0.673414 0.081 Uiso 0.357(6) 1 calc R . . A 2
O2 O 0.6675(4) 0.6675(4) 0.500000 0.081(2) Uani 1 2 d S TU P . .
C14 C 0.6720(8) 0.7347(9) 0.4362(8) 0.113(4) Uani 1 1 d . U . . .
H14A H 0.725306 0.728708 0.398833 0.136 Uiso 1 1 calc R . . . .
H14B H 0.674689 0.790748 0.469257 0.136 Uiso 1 1 calc R . . . .
C15 C 0.5967(10) 0.7335(9) 0.3757(9) 0.155(8) Uani 1 1 d . U . . .
H15A H 0.597255 0.680561 0.338484 0.232 Uiso 1 1 calc GR . . . .
H15B H 0.598262 0.784085 0.334821 0.232 Uiso 1 1 calc GR . . . .
H15C H 0.543803 0.735222 0.413087 0.232 Uiso 1 1 calc GR . . . .
Cl Cl 0.49198(10) 0.50802(10) 0.750000 0.0423(4) Uani 1 2 d S TU 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
Co O1 1.898(3) 7_556 ?
Co O1 1.898(3) . ?
Co N1 1.902(4) . ?
Co N1 1.902(4) 7_556 ?
Co N2 1.972(4) . ?
Co N2 1.972(4) 7_556 ?
F1 C1 1.317(7) . ?
F2 C1 1.310(7) . ?
F3 C1 1.323(5) . ?
O1 C2 1.286(5) . ?
N1 C4 1.289(6) . ?
N1 C5 1.468(6) . ?
N2 H2AA 0.9100 . ?
N2 H2AB 0.9100 . ?
N2 H2BC 0.9100 . ?
N2 H2BD 0.9100 . ?
N2 C7A 1.404(9) . ?
N2 C7B 1.438(12) . ?
C1 C2 1.513(7) . ?
C2 C3 1.368(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(7) . ?
C4 C6 1.508(6) . ?
C5 C5 1.488(11) 7_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F4A C10A 1.368(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.520(13) . ?
C8A C9A 1.403(14) . ?
C8A C13A 1.344(15) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.427(14) . ?
C10A C11A 1.332(15) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.369(16) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.397(13) . ?
C13A H13A 0.9500 . ?
F4B C10B 1.400(17) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.497(17) . ?
C8B C9B 1.376(19) . ?
C8B C13B 1.37(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.43(2) . ?
C10B C11B 1.34(2) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.37(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.403(19) . ?
C13B H13B 0.9500 . ?
O2 C14 1.391(12) 7_556 ?
O2 C14 1.391(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.457(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O1 84.17(19) 7_556 . ?
O1 Co N1 178.40(15) 7_556 . ?
O1 Co N1 94.75(15) 7_556 7_556 ?
O1 Co N1 94.75(15) . . ?
O1 Co N1 178.40(15) . 7_556 ?
O1 Co N2 90.47(16) . . ?
O1 Co N2 87.95(15) . 7_556 ?
O1 Co N2 90.48(16) 7_556 7_556 ?
O1 Co N2 87.95(15) 7_556 . ?
N1 Co N1 86.3(3) 7_556 . ?
N1 Co N2 90.88(16) 7_556 7_556 ?
N1 Co N2 90.67(17) . 7_556 ?
N1 Co N2 90.67(17) 7_556 . ?
N1 Co N2 90.88(16) . . ?
N2 Co N2 177.9(2) . 7_556 ?
C2 O1 Co 122.3(3) . . ?
C4 N1 Co 126.6(3) . . ?
C4 N1 C5 121.5(4) . . ?
C5 N1 Co 111.9(3) . . ?
Co N2 H2AA 107.4 . . ?
Co N2 H2AB 107.4 . . ?
Co N2 H2BC 106.1 . . ?
Co N2 H2BD 106.1 . . ?
H2AA N2 H2AB 106.9 . . ?
H2BC N2 H2BD 106.3 . . ?
C7A N2 Co 119.8(5) . . ?
C7A N2 H2AA 107.4 . . ?
C7A N2 H2AB 107.4 . . ?
C7B N2 Co 124.8(6) . . ?
C7B N2 H2BC 106.1 . . ?
C7B N2 H2BD 106.1 . . ?
F1 C1 F3 105.0(4) . . ?
F1 C1 C2 111.2(4) . . ?
F2 C1 F1 106.4(5) . . ?
F2 C1 F3 107.6(5) . . ?
F2 C1 C2 111.9(4) . . ?
F3 C1 C2 114.2(4) . . ?
O1 C2 C1 111.6(4) . . ?
O1 C2 C3 128.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.1(4) . . ?
C4 C3 H3 117.9 . . ?
N1 C4 C3 122.1(4) . . ?
N1 C4 C6 121.5(5) . . ?
C3 C4 C6 116.4(4) . . ?
N1 C5 C5 109.1(3) . 7_556 ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C5 C5 H5A 109.9 7_556 . ?
C5 C5 H5B 109.9 7_556 . ?
H5A C5 H5B 108.3 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7A H7AA 109.0 . . ?
N2 C7A H7AB 109.0 . . ?
N2 C7A C8A 112.9(8) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C9A C8A C7A 121.2(9) . . ?
C13A C8A C7A 120.3(10) . . ?
C13A C8A C9A 118.5(10) . . ?
C8A C9A H9A 119.9 . . ?
C8A C9A C10A 120.2(10) . . ?
C10A C9A H9A 119.9 . . ?
F4A C10A C9A 121.1(10) . . ?
C11A C10A F4A 120.1(10) . . ?
C11A C10A C9A 118.5(10) . . ?
C10A C11A H11A 119.4 . . ?
C10A C11A C12A 121.2(10) . . ?
C12A C11A H11A 119.4 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0(11) . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A C12A 120.2(11) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
N2 C7B H7BA 107.6 . . ?
N2 C7B H7BB 107.6 . . ?
N2 C7B C8B 119.0(12) . . ?
H7BA C7B H7BB 107.0 . . ?
C8B C7B H7BA 107.6 . . ?
C8B C7B H7BB 107.6 . . ?
C9B C8B C7B 124.9(15) . . ?
C13B C8B C7B 113.5(15) . . ?
C13B C8B C9B 120.1(15) . . ?
C8B C9B H9B 122.0 . . ?
C8B C9B C10B 115.9(16) . . ?
C10B C9B H9B 122.0 . . ?
F4B C10B C9B 114.4(15) . . ?
C11B C10B F4B 121.3(17) . . ?
C11B C10B C9B 123.9(15) . . ?
C10B C11B H11B 121.7 . . ?
C10B C11B C12B 116.6(17) . . ?
C12B C11B H11B 121.7 . . ?
C11B C12B H12B 119.9 . . ?
C11B C12B C13B 120.3(17) . . ?
C13B C12B H12B 119.9 . . ?
C8B C13B C12B 117.4(17) . . ?
C8B C13B H13B 121.3 . . ?
C12B C13B H13B 121.3 . . ?
C14 O2 C14 111.5(13) 7_556 . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 C15 110.5(11) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15C F4B 0.98 1.86 2.74(3) 148.4 8_666

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
Co O1 C2 C1 173.9(3) . . . . ?
Co O1 C2 C3 -7.3(6) . . . . ?
Co N1 C4 C3 4.9(7) . . . . ?
Co N1 C4 C6 -178.3(3) . . . . ?
Co N1 C5 C5 29.2(7) . . . 7_556 ?
Co N2 C7A C8A -157.2(6) . . . . ?
Co N2 C7B C8B 155.8(10) . . . . ?
F1 C1 C2 O1 -68.6(5) . . . . ?
F1 C1 C2 C3 112.6(5) . . . . ?
F2 C1 C2 O1 50.2(6) . . . . ?
F2 C1 C2 C3 -128.6(6) . . . . ?
F3 C1 C2 O1 172.9(4) . . . . ?
F3 C1 C2 C3 -6.0(7) . . . . ?
O1 Co O1 C2 -165.6(4) 7_556 . . . ?
O1 C2 C3 C4 -4.9(8) . . . . ?
N1 Co O1 C2 13.2(3) . . . . ?
N2 Co O1 C2 -77.7(3) . . . . ?
N2 Co O1 C2 103.7(4) 7_556 . . . ?
N2 C7A C8A C9A -46.8(13) . . . . ?
N2 C7A C8A C13A 132.6(12) . . . . ?
N2 C7B C8B C9B 79(2) . . . . ?
N2 C7B C8B C13B -87(2) . . . . ?
C1 C2 C3 C4 173.8(5) . . . . ?
C2 C3 C4 N1 6.3(7) . . . . ?
C2 C3 C4 C6 -170.7(5) . . . . ?
C4 N1 C5 C5 -150.2(5) . . . 7_556 ?
C5 N1 C4 C3 -175.8(5) . . . . ?
C5 N1 C4 C6 1.1(7) . . . . ?
F4A C10A C11A C12A -176.6(15) . . . . ?
C7A C8A C9A C10A 178.4(12) . . . . ?
C7A C8A C13A C12A 170.8(12) . . . . ?
C8A C9A C10A F4A -178.9(12) . . . . ?
C8A C9A C10A C11A 7.5(17) . . . . ?
C9A C8A C13A C12A -10(2) . . . . ?
C9A C10A C11A C12A -3(2) . . . . ?
C10A C11A C12A C13A -8(2) . . . . ?
C11A C12A C13A C8A 15(2) . . . . ?
C13A C8A C9A C10A -1.0(17) . . . . ?
F4B C10B C11B C12B -169(3) . . . . ?
C7B C8B C9B C10B -170(2) . . . . ?
C7B C8B C13B C12B -170(2) . . . . ?
C8B C9B C10B F4B 164.2(19) . . . . ?
C8B C9B C10B C11B -9(2) . . . . ?
C9B C8B C13B C12B 23(3) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C10B C11B C12B C13B 15(4) . . . . ?
C11B C12B C13B C8B -29(4) . . . . ?
C13B C8B C9B C10B -5(2) . . . . ?
C14 O2 C14 C15 -174.6(15) 7_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.042
_oxdiff_exptl_absorpt_empirical_full_min 0.952
