# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tf1-038-mecn-tol_redabs2
_database_code_depnum_ccdc_archive 'CCDC 2309300'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H48 Co2 N10 O6, 2(F6 P), 2(C2 H3 N), 2(C7 H8)'
_chemical_formula_sum            'C70 H70 Co2 F12 N12 O6 P2'
_chemical_formula_weight         1583.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   8.6957(2)
_cell_length_b                   10.8984(2)
_cell_length_c                   20.7669(4)
_cell_angle_alpha                93.436(2)
_cell_angle_beta                 101.986(2)
_cell_angle_gamma                111.088(2)
_cell_volume                     1776.57(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10623
_cell_measurement_temperature    99(3)
_cell_measurement_theta_max      75.0500
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    4.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             814
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -7 5 0.0453
0 0 -13 0.0363
0 1 13 0.0059
5 -4 2 0.0881
0 6 -5 0.0929
-5 4 -3 0.0835

_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.290
_diffrn_reflns_theta_min         4.396
_diffrn_ambient_temperature      98.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   7.00   0.50    1.40    --   48.20 -19.00  90.00   52
  2  ω     30.00  70.00   0.50    1.40    --   48.20 -93.00 133.00   80
  3  ω     52.00  95.00   0.50    1.40    --   48.20-125.00  30.00   86
  4  ω     46.00  71.00   0.50    5.61    --  107.75 -93.00 133.00   50
  5  ω     64.00 106.00   0.50    5.61    --  107.75 -94.00 120.00   84
  6  ω     81.00 107.00   0.50    5.61    --  107.75-125.00  60.00   52
  7  ω     84.00 110.00   0.50    5.61    --  107.75-125.00  30.00   52
  8  ω     81.00 107.00   0.50    5.61    --  107.75-107.00  84.72   52
  9  ω     78.00 103.00   0.50    5.61    --  107.75 -94.00  90.00   50
 10  ω     49.00  97.00   0.50    5.61    --  107.75 -94.00  60.00   96
 11  ω     40.00  66.00   0.50    5.61    --  107.75-125.00  60.00   52
 12  ω     37.00 106.00   0.50    5.61    --  107.75 -94.00  30.00  138
 13  ω     77.00 112.00   0.50    5.61    --  107.75-125.00 -30.00   70
 14  ω     81.00 106.00   0.50    5.61    --  107.75 -94.00 -60.00   50
 15  ω     80.00 105.00   0.50    5.61    --  107.75 -94.00 -90.00   50
 16  ω     58.00  84.00   0.50    5.61    --  107.75 -94.00-120.00   52
 17  ω     72.00 104.00   0.50    5.61    --  107.75 -94.00-180.00   64
 18  ω     58.00  84.00   0.50    5.61    --  107.75-125.00-150.00   52
 19  ω     41.00  66.00   0.50    5.61    --  107.75 -94.00-180.00   50
 20  ω     37.00 106.00   0.50    5.61    --  107.75 -94.00-150.00  138
 21  ω     36.00  76.00   0.50    5.61    --  107.75 -94.00 -60.00   80
 22  ω     60.00 104.00   0.50    5.61    --  107.75 -94.00 -30.00   88
 23  ω     37.00  78.00   0.50    5.61    --  107.75-125.00  30.00   82
 24  ω     35.00  72.00   0.50    5.61    --  107.75 -94.00  90.00   74
 25  ω     41.00  67.00   0.50    5.61    --  107.75 -61.00  90.00   52
 26  ω     37.00 104.00   0.50    5.61    --  107.75 -94.00 150.00  134
 27  ω     36.00  69.00   0.50    5.61    --  107.75 -61.00 150.00   66
 28  ω     40.00  65.00   0.50    5.61    --  107.75-107.00  84.72   50
 29  ω     35.00  60.00   0.50    5.61    --  107.75 -61.00  30.00   50
 30  ω     42.00  67.00   0.50    5.61    --  107.75 -61.00  60.00   50
 31  ω     35.00  60.00   0.50    5.61    --  107.75 -61.00   0.00   50
 32  ω     35.00  68.00   0.50    5.61    --  107.75 -61.00 -60.00   66
 33  ω     41.00  67.00   0.50    5.61    --  107.75 -61.00-120.00   52
 34  ω     40.00  65.00   0.50    5.61    --  107.75 -61.00-150.00   50
 35  ω     35.00  61.00   0.50    5.61    --  107.75 -94.00 -90.00   52
 36  ω     40.00  66.00   0.50    5.61    --  107.75-125.00 -30.00   52
 37  ω     42.00  69.00   0.50    5.61    --  107.75 -61.00 -90.00   54
 38  ω     95.00 129.00   0.50    5.61    --  107.75  15.00-120.00   68
 39  ω    138.00 175.00   0.50    5.61    --  107.75  15.00 -90.00   74
 40  ω    144.00 176.00   0.50    5.61    --  107.75  15.00-120.00   64
 41  ω    142.00 168.00   0.50    5.61    --  107.75  77.00-180.00   52
 42  ω    147.00 177.00   0.50    5.61    --  107.75  77.00-150.00   60
 43  ω    110.00 136.00   0.50    5.61    --  107.75  93.00-114.00   52
 44  ω    113.00 143.00   0.50    5.61    --  107.75  77.00-150.00   60
 45  ω     94.00 127.00   0.50    5.61    --  107.75  15.00 -90.00   66
 46  ω    102.00 174.00   0.50    5.61    --  107.75  45.00 -30.00  144
 47  ω    134.00 161.00   0.50    5.61    --  107.75 125.00 -30.00   54
 48  ω    110.00 172.00   0.50    5.61    --  107.75  61.00  90.00  124
 49  ω    142.00 175.00   0.50    5.61    --  107.75  77.00 120.00   66
 50  ω    114.00 140.00   0.50    5.61    --  107.75  45.00 150.00   52
 51  ω    122.00 153.00   0.50    5.61    --  107.75  77.00  90.00   62
 52  ω     97.00 123.00   0.50    5.61    --  107.75 125.00 -30.00   52
 53  ω     94.00 174.00   0.50    5.61    --  107.75  15.00-180.00  160
 54  ω    -11.00  22.00   0.50    1.40    --   48.20 -93.00 133.00   66
 55  ω    -62.00  24.00   0.50    1.40    --  -48.20  57.00 120.00  172
 56  ω    -77.00  12.00   0.50    1.40    --  -48.20  93.00-114.00  178
 57  ω    -17.00  26.00   0.50    1.40    --  -48.20  19.00-120.00   86
 58  ω    -43.00  25.00   0.50    1.40    --  -48.20  37.00-180.00  136
 59  ω    -70.00 -45.00   0.50    5.61    --  -86.25  93.00-114.00   50
 60  ω   -152.00-113.00   0.50    5.61    --  -86.25 -61.00-180.00   78
 61  ω   -137.00-111.00   0.50    5.61    --  -86.25 -61.00 -90.00   52
 62  ω   -156.00-131.00   0.50    5.61    --  -86.25-125.00   0.00   50
 63  ω   -145.00-120.00   0.50    5.61    --  -86.25 -93.00 133.00   50
 64  ω   -159.00-108.00   0.50    5.61    --  -86.25 -61.00-120.00  102
 65  ω    -24.00   3.00   0.50    1.40    --   48.20 -19.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6264
_reflns_number_total             7308
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.083
_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)+(0.1596P)²+0.0441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C22(H22), C5(H5), C12(H12), C3(H3), C18(H18), C25(H25),
 C17(H17), C11(H11), C16(H16), C4(H4), C9(H9), C15(H15), C10(H10), C34(H34),
 C30(H30), C33(H33), C32(H32), C31(H31)
1.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.59870(6) 0.54165(4) 0.73318(2) 0.03792(19) Uani 1 1 d . . . . .
P1 P 1.10626(12) 1.09188(9) 0.87115(5) 0.0491(2) Uani 1 1 d . . . . .
F3 F 1.1742(3) 1.24513(19) 0.90367(11) 0.0502(5) Uani 1 1 d . . . . .
F2 F 0.9143(3) 1.0782(2) 0.86807(12) 0.0591(5) Uani 1 1 d . . . . .
O2 O 0.5986(3) 0.4509(2) 0.65335(11) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.6921(3) 0.7041(2) 0.70179(12) 0.0431(5) Uani 1 1 d . . . . .
F6 F 1.1225(3) 1.0501(2) 0.94345(13) 0.0647(6) Uani 1 1 d . . . . .
F5 F 1.0870(3) 1.1370(3) 0.79894(12) 0.0689(7) Uani 1 1 d . . . . .
F1 F 1.2966(3) 1.1090(2) 0.87327(16) 0.0678(7) Uani 1 1 d . . . . .
O3 O 0.6450(3) 0.3716(2) 0.53675(11) 0.0435(5) Uani 1 1 d . . . . .
F4 F 1.0404(3) 0.9402(2) 0.83909(14) 0.0698(7) Uani 1 1 d . . . . .
N2 N 0.5993(3) 0.6252(3) 0.81780(14) 0.0400(5) Uani 1 1 d . . . . .
N1 N 0.5017(3) 0.3714(3) 0.76441(14) 0.0400(5) Uani 1 1 d . . . . .
N4 N 0.3634(4) 0.5160(3) 0.69763(13) 0.0395(5) Uani 1 1 d . . . . .
N5 N 0.9635(4) 0.9635(3) 0.52351(14) 0.0449(6) Uani 1 1 d . . . . .
N3 N 0.8164(4) 0.5367(3) 0.77381(14) 0.0422(6) Uani 1 1 d . . . . .
C19 C 0.7220(4) 0.6774(3) 0.64198(16) 0.0405(6) Uani 1 1 d . . . . .
C20 C 0.6702(4) 0.5424(3) 0.61679(16) 0.0400(6) Uani 1 1 d . . . . .
C21 C 0.6961(4) 0.5066(3) 0.55522(16) 0.0413(6) Uani 1 1 d . . . . .
C24 C 0.7995(4) 0.7755(3) 0.60655(16) 0.0422(6) Uani 1 1 d . . . . .
H24 H 0.835279 0.866626 0.624066 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5339(4) 0.5398(3) 0.85816(17) 0.0410(6) Uani 1 1 d . . . . .
C6 C 0.6647(4) 0.7567(3) 0.83902(17) 0.0435(7) Uani 1 1 d . . . . .
H6 H 0.712641 0.816111 0.810350 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4635(5) 0.3942(3) 0.83043(17) 0.0446(7) Uani 1 1 d . . . . .
H1A H 0.513202 0.346502 0.862352 0.053 Uiso 1 1 calc R U . . .
H1B H 0.338810 0.357179 0.825028 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8246(4) 0.7400(3) 0.54508(17) 0.0432(7) Uani 1 1 d . . . . .
C14 C 0.2547(4) 0.3888(3) 0.69346(16) 0.0432(7) Uani 1 1 d . . . . .
C22 C 0.7714(4) 0.6043(3) 0.51927(16) 0.0437(7) Uani 1 1 d . . . . .
H22 H 0.787418 0.580079 0.477176 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3414(4) 0.2945(3) 0.71238(17) 0.0430(7) Uani 1 1 d . . . . .
H13A H 0.266728 0.219386 0.730108 0.052 Uiso 1 1 calc R U . . .
H13B H 0.367782 0.258390 0.673009 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8041(4) 0.4170(3) 0.79257(17) 0.0444(7) Uani 1 1 d . . . . .
C5 C 0.6641(4) 0.8077(3) 0.90129(17) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.711671 0.900938 0.915588 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9667(4) 0.6395(3) 0.78951(18) 0.0460(7) Uani 1 1 d . . . . .
H12 H 0.974044 0.722732 0.775991 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5280(4) 0.5840(4) 0.92087(17) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.480327 0.522292 0.948648 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6294(4) 0.3092(3) 0.76901(19) 0.0455(7) Uani 1 1 d . . . . .
H7A H 0.617078 0.261838 0.724898 0.055 Uiso 1 1 calc R U . . .
H7B H 0.611747 0.244032 0.800693 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3008(4) 0.6094(3) 0.67997(16) 0.0421(6) Uani 1 1 d . . . . .
H18 H 0.377077 0.698690 0.683006 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9043(5) 0.8376(4) 0.50491(18) 0.0465(7) Uani 1 1 d . . . . .
H25 H 0.912747 0.806256 0.462619 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1270(5) 0.5772(4) 0.65746(17) 0.0478(7) Uani 1 1 d . . . . .
H17 H 0.084947 0.643866 0.644946 0.057 Uiso 1 1 calc R U . . .
C11 C 1.1110(5) 0.6258(4) 0.82510(19) 0.0514(8) Uani 1 1 d . . . . .
H11 H 1.217404 0.698805 0.835456 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0160(5) 0.4476(4) 0.65346(18) 0.0488(7) Uani 1 1 d . . . . .
H16 H -0.103221 0.423820 0.638066 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6689(5) 0.3307(4) 0.47477(18) 0.0493(7) Uani 1 1 d . . . . .
H26A H 0.609191 0.364794 0.439399 0.074 Uiso 1 1 calc R U . . .
H26B H 0.623511 0.233365 0.465766 0.074 Uiso 1 1 calc R U . . .
H26C H 0.790597 0.365681 0.476262 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5924(4) 0.7198(4) 0.94302(17) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.587828 0.752227 0.985778 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9438(5) 0.3982(4) 0.82858(19) 0.0501(8) Uani 1 1 d . . . . .
H9 H 0.933920 0.314117 0.841499 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0815(4) 0.3519(4) 0.67237(17) 0.0461(7) Uani 1 1 d . . . . .
H15 H 0.007314 0.262421 0.670682 0.055 Uiso 1 1 calc R U . . .
N6 N 0.7428(5) 1.3730(4) 0.9721(2) 0.0717(10) Uani 1 1 d . . . . .
C10 C 1.0993(5) 0.5049(4) 0.84559(19) 0.0530(8) Uani 1 1 d . . . . .
H10 H 1.197193 0.495019 0.871125 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6074(6) 0.0019(4) 0.7062(2) 0.0632(11) Uani 1 1 d . . . . .
H34 H 0.723348 0.013083 0.720535 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3710(6) -0.0046(4) 0.6212(2) 0.0618(10) Uani 1 1 d . . . . .
H30 H 0.325003 0.005061 0.577020 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5448(5) 0.0171(4) 0.6411(2) 0.0572(9) Uani 1 1 d . . . . .
C28 C 0.8402(6) 1.3296(4) 0.9933(2) 0.0585(9) Uani 1 1 d . . . . .
C27 C 0.9675(6) 1.2767(5) 1.0201(2) 0.0659(11) Uani 1 1 d . . . . .
H27A H 0.986787 1.226929 0.983715 0.099 Uiso 1 1 calc R U . . .
H27B H 0.927596 1.217307 1.051875 0.099 Uiso 1 1 calc R U . . .
H27C H 1.074139 1.350073 1.042690 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5063(7) -0.0288(4) 0.7501(2) 0.0689(12) Uani 1 1 d . . . . .
H33 H 0.553477 -0.034472 0.794892 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3313(7) -0.0522(4) 0.7288(3) 0.0703(12) Uani 1 1 d . . . . .
H32 H 0.258809 -0.076341 0.758300 0.084 Uiso 1 1 calc R U . . .
C31 C 0.2679(6) -0.0389(4) 0.6631(3) 0.0671(11) Uani 1 1 d . . . . .
H31 H 0.150813 -0.054078 0.647815 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6554(6) 0.0587(4) 0.5940(3) 0.0687(11) Uani 1 1 d . . . . .
H35A H 0.656952 0.144160 0.581282 0.103 Uiso 1 1 calc R U . . .
H35B H 0.610874 -0.008566 0.554232 0.103 Uiso 1 1 calc R U . . .
H35C H 0.771253 0.067777 0.615600 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.878(2) . ?
Co1 O1 1.882(2) . ?
Co1 N2 1.928(3) . ?
Co1 N1 1.955(3) . ?
Co1 N4 1.936(3) . ?
Co1 N3 1.927(3) . ?
P1 F3 1.607(2) . ?
P1 F2 1.609(2) . ?
P1 F6 1.588(2) . ?
P1 F5 1.600(3) . ?
P1 F1 1.589(2) . ?
P1 F4 1.591(2) . ?
O2 C20 1.341(4) . ?
O1 C19 1.357(4) . ?
O3 C21 1.379(4) . ?
O3 C26 1.417(4) . ?
N2 C2 1.343(4) . ?
N2 C6 1.344(4) . ?
N1 C1 1.503(4) . ?
N1 C13 1.496(4) . ?
N1 C7 1.485(4) . ?
N4 C14 1.353(4) . ?
N4 C18 1.351(4) . ?
N5 N5 1.406(5) 2_776 ?
N5 C25 1.281(5) . ?
N3 C8 1.358(4) . ?
N3 C12 1.339(4) . ?
C19 C20 1.405(4) . ?
C19 C24 1.386(4) . ?
C20 C21 1.400(5) . ?
C21 C22 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(5) . ?
C2 C1 1.506(4) . ?
C2 C3 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.378(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 C22 1.413(5) . ?
C23 C25 1.458(5) . ?
C14 C13 1.504(4) . ?
C14 C15 1.376(5) . ?
C22 H22 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 C7 1.506(5) . ?
C8 C9 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(5) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C15 H15 0.9500 . ?
N6 C28 1.137(5) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C34 C29 1.392(6) . ?
C34 C33 1.370(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.407(6) . ?
C30 C31 1.351(7) . ?
C29 C35 1.489(7) . ?
C28 C27 1.453(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.416(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(7) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 Co1 O1 89.42(10) . . ?
O2 Co1 N2 176.37(9) . . ?
O2 Co1 N1 89.63(11) . . ?
O2 Co1 N4 90.03(11) . . ?
O2 Co1 N3 89.65(11) . . ?
O1 Co1 N2 93.87(11) . . ?
O1 Co1 N1 179.05(10) . . ?
O1 Co1 N4 95.92(11) . . ?
O1 Co1 N3 94.35(11) . . ?
N2 Co1 N1 87.08(12) . . ?
N2 Co1 N4 91.13(11) . . ?
N4 Co1 N1 84.09(11) . . ?
N3 Co1 N2 88.59(11) . . ?
N3 Co1 N1 85.64(12) . . ?
N3 Co1 N4 169.73(12) . . ?
F3 P1 F2 89.75(12) . . ?
F6 P1 F3 89.70(12) . . ?
F6 P1 F2 89.92(14) . . ?
F6 P1 F5 178.19(15) . . ?
F6 P1 F1 91.27(16) . . ?
F6 P1 F4 90.22(15) . . ?
F5 P1 F3 89.04(13) . . ?
F5 P1 F2 88.78(14) . . ?
F1 P1 F3 89.22(12) . . ?
F1 P1 F2 178.43(14) . . ?
F1 P1 F5 90.02(16) . . ?
F1 P1 F4 90.39(13) . . ?
F4 P1 F3 179.60(15) . . ?
F4 P1 F2 90.64(13) . . ?
F4 P1 F5 91.05(15) . . ?
C20 O2 Co1 107.61(19) . . ?
C19 O1 Co1 108.03(18) . . ?
C21 O3 C26 116.4(3) . . ?
C2 N2 Co1 114.4(2) . . ?
C2 N2 C6 119.9(3) . . ?
C6 N2 Co1 125.7(2) . . ?
C1 N1 Co1 109.68(19) . . ?
C13 N1 Co1 104.98(19) . . ?
C13 N1 C1 110.7(3) . . ?
C7 N1 Co1 106.5(2) . . ?
C7 N1 C1 112.1(3) . . ?
C7 N1 C13 112.5(3) . . ?
C14 N4 Co1 113.0(2) . . ?
C18 N4 Co1 127.5(2) . . ?
C18 N4 C14 119.4(3) . . ?
C25 N5 N5 112.7(4) . 2_776 ?
C8 N3 Co1 112.8(2) . . ?
C12 N3 Co1 126.6(2) . . ?
C12 N3 C8 120.2(3) . . ?
O1 C19 C20 116.3(3) . . ?
O1 C19 C24 123.2(3) . . ?
C24 C19 C20 120.5(3) . . ?
O2 C20 C19 118.5(3) . . ?
O2 C20 C21 121.7(3) . . ?
C21 C20 C19 119.8(3) . . ?
O3 C21 C20 114.5(3) . . ?
O3 C21 C22 125.6(3) . . ?
C22 C21 C20 119.9(3) . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C3 121.4(3) . . ?
C3 C2 C1 122.2(3) . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C5 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
N1 C1 C2 111.8(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C25 122.8(3) . . ?
C22 C23 C25 117.3(3) . . ?
N4 C14 C13 113.9(3) . . ?
N4 C14 C15 121.8(3) . . ?
C15 C14 C13 124.4(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N1 C13 C14 107.2(3) . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N3 C8 C7 114.5(3) . . ?
N3 C8 C9 121.3(3) . . ?
C9 C8 C7 124.2(3) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
N3 C12 H12 119.6 . . ?
N3 C12 C11 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
N1 C7 C8 108.5(3) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4 C18 H18 119.4 . . ?
N4 C18 C17 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
N5 C25 C23 123.6(3) . . ?
N5 C25 H25 118.2 . . ?
C23 C25 H25 118.2 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C29 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.9(4) . . ?
C34 C29 C30 117.4(4) . . ?
C34 C29 C35 122.4(4) . . ?
C30 C29 C35 120.2(4) . . ?
N6 C28 C27 178.8(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.9 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Co1 O2 C20 C19 -2.0(3) . . . . ?
Co1 O2 C20 C21 177.2(2) . . . . ?
Co1 O1 C19 C20 3.5(3) . . . . ?
Co1 O1 C19 C24 -176.4(3) . . . . ?
Co1 N2 C2 C1 -2.8(4) . . . . ?
Co1 N2 C2 C3 178.9(2) . . . . ?
Co1 N2 C6 C5 -178.0(2) . . . . ?
Co1 N1 C1 C2 -8.6(3) . . . . ?
Co1 N1 C13 C14 -42.7(3) . . . . ?
Co1 N1 C7 C8 36.6(3) . . . . ?
Co1 N4 C14 C13 -4.3(4) . . . . ?
Co1 N4 C14 C15 176.9(3) . . . . ?
Co1 N4 C18 C17 -177.4(2) . . . . ?
Co1 N3 C8 C7 8.5(4) . . . . ?
Co1 N3 C8 C9 -173.2(3) . . . . ?
Co1 N3 C12 C11 172.8(3) . . . . ?
O2 Co1 O1 C19 -3.7(2) . . . . ?
O2 C20 C21 O3 -1.2(4) . . . . ?
O2 C20 C21 C22 -179.6(3) . . . . ?
O1 Co1 O2 C20 3.2(2) . . . . ?
O1 C19 C20 O2 -1.0(4) . . . . ?
O1 C19 C20 C21 179.8(3) . . . . ?
O1 C19 C24 C23 -179.5(3) . . . . ?
O3 C21 C22 C23 -177.3(3) . . . . ?
N2 Co1 O1 C19 174.8(2) . . . . ?
N2 C2 C1 N1 7.6(4) . . . . ?
N2 C2 C3 C4 -0.6(5) . . . . ?
N2 C6 C5 C4 -0.4(5) . . . . ?
N1 Co1 O2 C20 -176.8(2) . . . . ?
N4 Co1 O2 C20 99.1(2) . . . . ?
N4 Co1 O1 C19 -93.7(2) . . . . ?
N4 C14 C13 N1 31.8(4) . . . . ?
N4 C14 C15 C16 1.3(5) . . . . ?
N4 C18 C17 C16 0.4(5) . . . . ?
N5 N5 C25 C23 179.0(3) 2_776 . . . ?
N3 Co1 O2 C20 -91.2(2) . . . . ?
N3 Co1 O1 C19 85.9(2) . . . . ?
N3 C8 C7 N1 -30.5(4) . . . . ?
N3 C8 C9 C10 0.0(5) . . . . ?
N3 C12 C11 C10 -1.0(5) . . . . ?
C19 C20 C21 O3 178.0(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C19 C24 C23 C22 -0.1(5) . . . . ?
C19 C24 C23 C25 179.7(3) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C24 C19 C20 O2 178.8(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C24 C23 C25 N5 2.8(5) . . . . ?
C2 N2 C6 C5 -1.2(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C6 N2 C2 C1 -179.9(3) . . . . ?
C6 N2 C2 C3 1.7(5) . . . . ?
C6 C5 C4 C3 1.5(5) . . . . ?
C1 N1 C13 C14 75.6(3) . . . . ?
C1 N1 C7 C8 -83.4(3) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C14 N4 C18 C17 -0.2(5) . . . . ?
C22 C23 C25 N5 -177.4(3) . . . . ?
C13 N1 C1 C2 -123.9(3) . . . . ?
C13 N1 C7 C8 151.1(3) . . . . ?
C13 C14 C15 C16 -177.3(3) . . . . ?
C8 N3 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C12 N3 C8 C7 -177.5(3) . . . . ?
C12 N3 C8 C9 0.8(5) . . . . ?
C12 C11 C10 C9 1.7(6) . . . . ?
C3 C2 C1 N1 -174.0(3) . . . . ?
C7 N1 C1 C2 109.5(3) . . . . ?
C7 N1 C13 C14 -158.1(3) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C18 N4 C14 C13 178.0(3) . . . . ?
C18 N4 C14 C15 -0.7(5) . . . . ?
C18 C17 C16 C15 0.2(5) . . . . ?
C25 C23 C22 C21 179.5(3) . . . . ?
C17 C16 C15 C14 -1.0(5) . . . . ?
C26 O3 C21 C20 -179.9(3) . . . . ?
C26 O3 C21 C22 -1.6(5) . . . . ?
C9 C8 C7 N1 151.2(3) . . . . ?
C15 C14 C13 N1 -149.5(3) . . . . ?
C34 C33 C32 C31 -2.0(6) . . . . ?
C29 C34 C33 C32 3.0(6) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C33 C34 C29 C30 -2.1(6) . . . . ?
C33 C34 C29 C35 176.1(4) . . . . ?
C33 C32 C31 C30 0.0(6) . . . . ?
C31 C30 C29 C34 0.0(6) . . . . ?
C31 C30 C29 C35 -178.2(4) . . . . ?

_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
- B-factor correction
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_tf1-054acetonehexane
_database_code_depnum_ccdc_archive 'CCDC 2309301'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H60 Co2 N10 O6, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C64 H72 Co2 F12 N10 O8 P2'
_chemical_formula_weight         1517.11
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 '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                   15.396(3)
_cell_length_b                   13.874(3)
_cell_length_c                   16.953(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.52(3)
_cell_angle_gamma                90
_cell_volume                     3345.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    923
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      1.49
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35587
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5238
_reflns_number_total             6049
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.060
_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)+(0.0898P)²+0.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C4(H4), C27(H27), C17(H17), C18(H18), C3(H3), C28(H28),
 C19(H19), C10(H10), C11(H11), C12(H12)
1.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C14(H14A,H14B,
 H14C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.74829(2) 0.34262(2) 0.50341(2) 0.02904(13) Uani 1 1 d . . . . .
P1 P 0.84312(4) 0.24707(4) 0.16000(4) 0.03712(18) Uani 1 1 d . . . . .
F5 F 0.78676(10) 0.17799(10) 0.19947(10) 0.0476(3) Uani 1 1 d . . . . .
F1 F 0.92746(10) 0.17079(10) 0.18655(11) 0.0510(4) Uani 1 1 d . . . . .
F6 F 0.89937(10) 0.31604(10) 0.12094(11) 0.0541(4) Uani 1 1 d . . . . .
O2 O 0.77527(10) 0.48550(11) 0.55987(9) 0.0341(3) Uani 1 1 d . . . . .
F4 F 0.79391(11) 0.19416(12) 0.07022(10) 0.0574(4) Uani 1 1 d . . . . .
O1 O 0.78492(11) 0.31101(11) 0.62634(9) 0.0379(4) Uani 1 1 d . . . . .
F2 F 0.75893(10) 0.32294(11) 0.13543(12) 0.0563(4) Uani 1 1 d . . . . .
F3 F 0.89221(11) 0.29967(12) 0.25045(10) 0.0562(4) Uani 1 1 d . . . . .
O3 O 0.82404(11) 0.64629(11) 0.65365(10) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.72387(12) 0.38970(13) 0.37719(11) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.59432(12) 0.37138(13) 0.45383(12) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.71666(11) 0.20317(13) 0.44199(11) 0.0311(4) Uani 1 1 d . . . . .
N4 N 0.89327(12) 0.34921(13) 0.50205(12) 0.0330(4) Uani 1 1 d . . . . .
N5 N 0.97815(13) 0.51439(15) 0.95881(12) 0.0394(4) Uani 1 1 d . . . . .
C2 C 0.69220(14) 0.21106(15) 0.35739(13) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.81903(15) 0.38207(16) 0.67835(14) 0.0353(5) Uani 1 1 d . . . . .
O4 O 0.99597(17) 0.01551(16) 0.63508(14) 0.0760(7) Uani 1 1 d . . . . .
C23 C 0.81030(14) 0.47804(16) 0.63953(14) 0.0332(5) Uani 1 1 d . . . . .
C9 C 0.56355(15) 0.41063(16) 0.37491(15) 0.0368(5) Uani 1 1 d . . . . .
C25 C 0.88722(14) 0.54899(17) 0.78153(14) 0.0364(5) Uani 1 1 d . . . . .
H25 H 0.910621 0.603218 0.817693 0.044 Uiso 1 1 calc R U . . .
C5 C 0.67033(16) 0.03752(16) 0.42113(15) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.664152 -0.022836 0.444924 0.046 Uiso 1 1 calc R U . . .
C4 C 0.64274(16) 0.04687(17) 0.33394(15) 0.0402(5) Uani 1 1 d . . . . .
H4 H 0.616420 -0.006148 0.297044 0.048 Uiso 1 1 calc R U . . .
C8 C 0.63774(15) 0.44946(17) 0.34628(15) 0.0375(5) Uani 1 1 d . . . . .
H8A H 0.612484 0.451823 0.283114 0.045 Uiso 1 1 calc R U . . .
H8B H 0.653820 0.516089 0.367842 0.045 Uiso 1 1 calc R U . . .
C16 C 0.89580(15) 0.40174(15) 0.43627(14) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.71637(15) 0.30367(15) 0.32346(14) 0.0350(5) Uani 1 1 d . . . . .
H1A H 0.776981 0.294714 0.316767 0.042 Uiso 1 1 calc R U . . .
H1B H 0.667686 0.316008 0.266029 0.042 Uiso 1 1 calc R U . . .
C27 C 0.86368(16) 0.37253(18) 0.76586(14) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.870831 0.310381 0.791084 0.046 Uiso 1 1 calc R U . . .
C15 C 0.80534(14) 0.44930(16) 0.38116(13) 0.0338(5) Uani 1 1 d . . . . .
H15A H 0.801029 0.513590 0.404748 0.041 Uiso 1 1 calc R U . . .
H15B H 0.804216 0.458361 0.322856 0.041 Uiso 1 1 calc R U . . .
C24 C 0.84321(14) 0.56173(16) 0.69582(14) 0.0344(5) Uani 1 1 d . . . . .
C17 C 0.97707(15) 0.41389(17) 0.42077(15) 0.0393(5) Uani 1 1 d . . . . .
H17 H 0.975887 0.450065 0.372793 0.047 Uiso 1 1 calc R U . . .
C18 C 1.06001(15) 0.37288(18) 0.47579(16) 0.0425(5) Uani 1 1 d . . . . .
H18 H 1.116833 0.380795 0.466805 0.051 Uiso 1 1 calc R U . . .
C26 C 0.89856(15) 0.45358(17) 0.81784(14) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.65423(15) 0.13495(16) 0.30157(15) 0.0367(5) Uani 1 1 d . . . . .
H3 H 0.636390 0.143479 0.241813 0.044 Uiso 1 1 calc R U . . .
C28 C 0.94527(15) 0.44030(18) 0.90680(14) 0.0394(5) Uani 1 1 d . . . . .
H28 H 0.953221 0.376924 0.929707 0.047 Uiso 1 1 calc R U . . .
C6 C 0.70707(14) 0.11589(16) 0.47416(14) 0.0349(5) Uani 1 1 d . . . . .
C19 C 1.05802(16) 0.32033(18) 0.54385(16) 0.0409(5) Uani 1 1 d . . . . .
H19 H 1.114324 0.292579 0.583276 0.049 Uiso 1 1 calc R U . . .
C20 C 0.97375(14) 0.30758(16) 0.55528(15) 0.0372(5) Uani 1 1 d . . . . .
C21 C 0.97086(16) 0.24447(18) 0.62548(17) 0.0478(6) Uani 1 1 d . . . . .
H21A H 0.972990 0.284467 0.673835 0.072 Uiso 1 1 calc R U . . .
H21B H 1.025042 0.200830 0.643781 0.072 Uiso 1 1 calc R U . . .
H21C H 0.912661 0.206660 0.604943 0.072 Uiso 1 1 calc R U . . .
C7 C 0.73950(19) 0.10373(17) 0.56912(16) 0.0448(5) Uani 1 1 d . . . . .
H7A H 0.807466 0.092106 0.593478 0.067 Uiso 1 1 calc R U . . .
H7B H 0.706911 0.048800 0.581720 0.067 Uiso 1 1 calc R U . . .
H7C H 0.725309 0.162356 0.594152 0.067 Uiso 1 1 calc R U . . .
C10 C 0.46901(16) 0.42241(19) 0.32454(17) 0.0467(6) Uani 1 1 d . . . . .
H10 H 0.449576 0.447579 0.268280 0.056 Uiso 1 1 calc R U . . .
C13 C 0.52995(17) 0.34603(17) 0.48626(16) 0.0404(5) Uani 1 1 d . . . . .
C11 C 0.40391(17) 0.3965(2) 0.35851(19) 0.0541(7) Uani 1 1 d . . . . .
H11 H 0.338606 0.404281 0.325903 0.065 Uiso 1 1 calc R U . . .
C12 C 0.43415(17) 0.3595(2) 0.43962(19) 0.0504(6) Uani 1 1 d . . . . .
H12 H 0.389872 0.342976 0.463948 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8474(2) 0.73188(18) 0.70480(18) 0.0521(6) Uani 1 1 d . . . . .
H29A H 0.824703 0.788473 0.668025 0.078 Uiso 1 1 calc R U . . .
H29B H 0.915746 0.736019 0.734834 0.078 Uiso 1 1 calc R U . . .
H29C H 0.817583 0.729684 0.746546 0.078 Uiso 1 1 calc R U . . .
C14 C 0.56421(19) 0.3034(2) 0.57334(18) 0.0563(7) Uani 1 1 d . . . . .
H14A H 0.575875 0.234406 0.569942 0.084 Uiso 1 1 calc R U . . .
H14B H 0.516631 0.312428 0.597954 0.084 Uiso 1 1 calc R U . . .
H14C H 0.622700 0.335355 0.609529 0.084 Uiso 1 1 calc R U . . .
C30 C 0.9946(2) -0.0587(2) 0.59708(18) 0.0567(7) Uani 1 1 d . . . . .
C32 C 1.0805(2) -0.1076(3) 0.5978(2) 0.0733(9) Uani 1 1 d . . . . .
H32A H 1.135664 -0.067971 0.628965 0.110 Uiso 1 1 calc R U . . .
H32B H 1.075741 -0.116857 0.538960 0.110 Uiso 1 1 calc R U . . .
H32C H 1.086745 -0.170446 0.625868 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9043(3) -0.1057(3) 0.5456(4) 0.1145(18) Uani 1 1 d . . . . .
H31A H 0.852368 -0.069418 0.551318 0.172 Uiso 1 1 calc R U . . .
H31B H 0.904121 -0.171757 0.565919 0.172 Uiso 1 1 calc R U . . .
H31C H 0.896560 -0.106909 0.485479 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.1711(16) . ?
Co1 O1 1.9883(16) . ?
Co1 N1 2.1286(18) . ?
Co1 N3 2.2268(18) . ?
Co1 N2 2.1624(18) . ?
Co1 N4 2.2430(18) . ?
P1 F5 1.6013(15) . ?
P1 F1 1.6004(15) . ?
P1 F6 1.5948(15) . ?
P1 F4 1.5957(16) . ?
P1 F2 1.5963(15) . ?
P1 F3 1.6022(16) . ?
O2 C23 1.252(3) . ?
O1 C22 1.292(3) . ?
O3 C24 1.346(3) . ?
O3 C29 1.433(3) . ?
N1 C8 1.479(3) . ?
N1 C1 1.479(3) . ?
N1 C15 1.482(3) . ?
N3 C9 1.351(3) . ?
N3 C13 1.351(3) . ?
N2 C2 1.341(3) . ?
N2 C6 1.359(3) . ?
N4 C16 1.345(3) . ?
N4 C20 1.352(3) . ?
N5 N5 1.357(4) 3_767 ?
N5 C28 1.322(3) . ?
C2 C1 1.511(3) . ?
C2 C3 1.389(3) . ?
C22 C23 1.468(3) . ?
C22 C27 1.382(3) . ?
O4 C30 1.210(3) . ?
C23 C24 1.465(3) . ?
C9 C8 1.502(3) . ?
C9 C10 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.359(3) . ?
C25 C26 1.442(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C5 C6 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C16 C15 1.500(3) . ?
C16 C17 1.384(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.402(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C26 C28 1.412(3) . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C6 C7 1.501(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 C21 1.492(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C13 C12 1.394(4) . ?
C13 C14 1.487(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C32 1.482(4) . ?
C30 C31 1.480(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O2 Co1 N3 89.94(6) . . ?
O2 Co1 N4 86.80(6) . . ?
O1 Co1 O2 79.03(6) . . ?
O1 Co1 N1 172.47(6) . . ?
O1 Co1 N3 105.59(7) . . ?
O1 Co1 N2 103.21(7) . . ?
O1 Co1 N4 97.81(7) . . ?
N1 Co1 O2 95.35(6) . . ?
N1 Co1 N3 79.22(7) . . ?
N1 Co1 N2 82.53(7) . . ?
N1 Co1 N4 76.73(7) . . ?
N3 Co1 N4 155.30(7) . . ?
N2 Co1 O2 177.38(6) . . ?
N2 Co1 N3 88.15(7) . . ?
N2 Co1 N4 94.18(6) . . ?
F5 P1 F3 90.29(9) . . ?
F1 P1 F5 89.87(8) . . ?
F1 P1 F3 89.86(9) . . ?
F6 P1 F5 179.84(10) . . ?
F6 P1 F1 90.14(8) . . ?
F6 P1 F4 90.86(9) . . ?
F6 P1 F2 90.68(8) . . ?
F6 P1 F3 89.54(9) . . ?
F4 P1 F5 89.31(9) . . ?
F4 P1 F1 90.10(9) . . ?
F4 P1 F2 90.75(10) . . ?
F4 P1 F3 179.60(10) . . ?
F2 P1 F5 89.31(8) . . ?
F2 P1 F1 178.82(10) . . ?
F2 P1 F3 89.29(9) . . ?
C23 O2 Co1 109.31(14) . . ?
C22 O1 Co1 115.14(14) . . ?
C24 O3 C29 116.59(19) . . ?
C8 N1 Co1 108.50(13) . . ?
C8 N1 C15 109.36(16) . . ?
C1 N1 Co1 108.27(13) . . ?
C1 N1 C8 112.73(17) . . ?
C1 N1 C15 110.08(16) . . ?
C15 N1 Co1 107.75(12) . . ?
C9 N3 Co1 111.40(13) . . ?
C13 N3 Co1 129.83(16) . . ?
C13 N3 C9 118.31(19) . . ?
C2 N2 Co1 111.18(13) . . ?
C2 N2 C6 118.23(18) . . ?
C6 N2 Co1 130.01(15) . . ?
C16 N4 Co1 112.06(14) . . ?
C16 N4 C20 118.35(19) . . ?
C20 N4 Co1 129.58(15) . . ?
C28 N5 N5 111.7(2) . 3_767 ?
N2 C2 C1 117.87(18) . . ?
N2 C2 C3 122.65(19) . . ?
C3 C2 C1 119.19(19) . . ?
O1 C22 C23 116.26(19) . . ?
O1 C22 C27 124.4(2) . . ?
C27 C22 C23 119.4(2) . . ?
O2 C23 C22 119.08(19) . . ?
O2 C23 C24 122.4(2) . . ?
C24 C23 C22 118.51(19) . . ?
N3 C9 C8 116.30(19) . . ?
N3 C9 C10 123.0(2) . . ?
C10 C9 C8 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
N1 C8 C9 111.97(18) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C16 C15 116.09(18) . . ?
N4 C16 C17 122.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
N1 C1 C2 115.10(17) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C22 C27 H27 119.6 . . ?
C22 C27 C26 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
N1 C15 C16 110.52(17) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O3 C24 C23 113.20(19) . . ?
O3 C24 C25 126.8(2) . . ?
C25 C24 C23 120.0(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18 120.9 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 C28 118.8(2) . . ?
C28 C26 C25 120.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
N5 C28 C26 121.3(2) . . ?
N5 C28 H28 119.4 . . ?
C26 C28 H28 119.4 . . ?
N2 C6 C5 121.2(2) . . ?
N2 C6 C7 119.20(19) . . ?
C5 C6 C7 119.5(2) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
N4 C20 C19 121.1(2) . . ?
N4 C20 C21 118.93(19) . . ?
C19 C20 C21 119.9(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10 121.0 . . ?
N3 C13 C12 121.1(2) . . ?
N3 C13 C14 118.1(2) . . ?
C12 C13 C14 120.8(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C30 C32 123.5(3) . . ?
O4 C30 C31 120.6(3) . . ?
C31 C30 C32 115.9(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Co1 O2 C23 C22 -4.8(2) . . . . ?
Co1 O2 C23 C24 175.10(15) . . . . ?
Co1 O1 C22 C23 10.5(2) . . . . ?
Co1 O1 C22 C27 -168.14(17) . . . . ?
Co1 N1 C8 C9 -38.3(2) . . . . ?
Co1 N1 C1 C2 21.1(2) . . . . ?
Co1 N1 C15 C16 44.86(19) . . . . ?
Co1 N3 C9 C8 -14.8(2) . . . . ?
Co1 N3 C9 C10 170.2(2) . . . . ?
Co1 N3 C13 C12 -171.10(18) . . . . ?
Co1 N3 C13 C14 9.0(3) . . . . ?
Co1 N2 C2 C1 16.8(2) . . . . ?
Co1 N2 C2 C3 -169.47(16) . . . . ?
Co1 N2 C6 C5 168.40(15) . . . . ?
Co1 N2 C6 C7 -13.4(3) . . . . ?
Co1 N4 C16 C15 3.4(2) . . . . ?
Co1 N4 C16 C17 -178.16(17) . . . . ?
Co1 N4 C20 C19 180.00(16) . . . . ?
Co1 N4 C20 C21 2.0(3) . . . . ?
O2 C23 C24 O3 5.7(3) . . . . ?
O2 C23 C24 C25 -174.97(19) . . . . ?
O1 C22 C23 O2 -3.3(3) . . . . ?
O1 C22 C23 C24 176.76(18) . . . . ?
O1 C22 C27 C26 -179.8(2) . . . . ?
N3 C9 C8 N1 36.4(3) . . . . ?
N3 C9 C10 C11 2.9(4) . . . . ?
N3 C13 C12 C11 1.8(4) . . . . ?
N2 C2 C1 N1 -26.7(3) . . . . ?
N2 C2 C3 C4 -1.4(3) . . . . ?
N4 C16 C15 N1 -32.2(2) . . . . ?
N4 C16 C17 C18 -1.7(3) . . . . ?
N5 N5 C28 C26 -178.9(2) 3_767 . . . ?
C2 N2 C6 C5 -1.9(3) . . . . ?
C2 N2 C6 C7 176.28(19) . . . . ?
C22 C23 C24 O3 -174.40(17) . . . . ?
C22 C23 C24 C25 5.0(3) . . . . ?
C22 C27 C26 C25 1.2(3) . . . . ?
C22 C27 C26 C28 -178.8(2) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C9 N3 C13 C12 0.3(3) . . . . ?
C9 N3 C13 C14 -179.6(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C25 C26 C28 N5 1.1(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C4 C5 C6 N2 0.1(3) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
C8 N1 C1 C2 -98.9(2) . . . . ?
C8 N1 C15 C16 162.62(17) . . . . ?
C8 C9 C10 C11 -171.8(2) . . . . ?
C16 N4 C20 C19 1.5(3) . . . . ?
C16 N4 C20 C21 -176.5(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C1 N1 C8 C9 81.6(2) . . . . ?
C1 N1 C15 C16 -73.0(2) . . . . ?
C1 C2 C3 C4 172.2(2) . . . . ?
C27 C22 C23 O2 175.42(19) . . . . ?
C27 C22 C23 C24 -4.5(3) . . . . ?
C27 C26 C28 N5 -178.9(2) . . . . ?
C15 N1 C8 C9 -155.57(18) . . . . ?
C15 N1 C1 C2 138.68(18) . . . . ?
C15 C16 C17 C18 176.6(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C26 C28 179.3(2) . . . . ?
C17 C16 C15 N1 149.3(2) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 N4 -2.5(4) . . . . ?
C18 C19 C20 C21 175.5(2) . . . . ?
C26 C25 C24 O3 176.87(19) . . . . ?
C26 C25 C24 C23 -2.4(3) . . . . ?
C3 C2 C1 N1 159.33(19) . . . . ?
C6 N2 C2 C1 -171.09(18) . . . . ?
C6 N2 C2 C3 2.6(3) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C20 N4 C16 C15 -177.81(18) . . . . ?
C20 N4 C16 C17 0.6(3) . . . . ?
C10 C9 C8 N1 -148.5(2) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C13 N3 C9 C8 172.2(2) . . . . ?
C13 N3 C9 C10 -2.7(3) . . . . ?
C29 O3 C24 C23 175.24(19) . . . . ?
C29 O3 C24 C25 -4.1(3) . . . . ?
C14 C13 C12 C11 -178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_tf1-054acetonehexane 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .
RESPONSE: The crystal was weakly scattering and little high angle data was able
          to be collected. 
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_tf1-046d-x_rwg
_database_code_depnum_ccdc_archive 'CCDC 2309302'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H54 Co2 N10 O6, 2(F6 P), 1.8[CH2Cl2]'
_chemical_formula_sum            'C57.80 H57.60 Cl3.60 Co2 F12 N10 O6 P2'
_chemical_formula_weight         1523.76
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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                   10.813(2)
_cell_length_b                   13.371(3)
_cell_length_c                   22.478(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.68(3)
_cell_angle_gamma                90
_cell_volume                     3157.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    424
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      15.99
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1551
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54041
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.097
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4355
_reflns_number_total             9238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9238
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      0.907
_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)+(0.1731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2776
_refine_special_detailS          
;
 The two methyl groups on the pyridine rings were almost equally distributed 
 over the three different positions.  Each of the occupancy factors was allowed
 to refine with the sum of the three factors being fixed at 2. The PF6 anion was
 disordered. Refinement was carried out with the anion distributed over three 
 orientations, the geometries and displacement parameters were restrained to be
 similar.  The occupancy factors were allowed to refine with the sum of the 
 occupancy factors being constrained to be 1.
 There was a partially occupied molecule of dichloromethane, which appeared to
 be disordered.  Refinement was continued with the contribution of the solvent
 being modelled by the OLEX2 solvent mask routine.  The electron density 
 indicated about 90% occupancy.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.105) H1B(0.105) H3(0.113) H4(0.133) H5(0.12) H7A(0.096)
 H7B(0.096) H9(0.117) H10(0.132) H11(0.127) H13A(0.095) H13B(0.095) H15(0.129)
 H16(0.164) H17(0.158) H22(0.087) H24(0.085) H25(0.086) H26A(0.149) H26B(0.149)
 H26C(0.149) H27A(0.174) H27B(0.174) H27C(0.174) H27D(0.114) H27E(0.114)
 H27F(0.114) H27G(0.166) H27H(0.166) H27I(0.166)
 Fixed X: H1A(0.56294) H1B(0.560832) H3(0.797466) H4(0.957456) H5(0.911198)
 H7A(0.267402) H7B(0.376238) H9(0.38275) H10(0.446445) H11(0.506601)
 H13A(0.253993) H13B(0.361154) H15(0.3371) H16(0.367026) H17(0.434826) H22(-
 0.023781) H24(0.349767) H25(0.184527) H26A(-0.109697) H26B(-0.166653) H26C(-
 0.155893) H27A(0.666337) H27B(0.793609) H27C(0.658372) H27D(0.600669)
 H27E(0.575671) H27F(0.467222) H27G(0.459386) H27H(0.486703) H27I(0.58956)
 Fixed Y: H1A(0.418498) H1B(0.525385) H3(0.503828) H4(0.443054) H5(0.315904)
 H7A(0.50928) H7B(0.578783) H9(0.692721) H10(0.719368) H11(0.585323)
 H13A(0.388377) H13B(0.409754) H15(0.241093) H16(0.065896) H17(0.003038)
 H22(0.201634) H24(0.130274) H25(0.0442) H26A(0.367354) H26B(0.388873)
 H26C(0.276412) H27A(0.16453) H27B(0.19178) H27C(0.228219) H27D(0.360713)
 H27E(0.42738) H27F(0.353561) H27G(0.104219) H27H(0.011195) H27I(0.098874)
 Fixed Z: H1A(0.897062) H1B(0.864822) H3(0.880134) H4(0.838056) H5(0.765198)
 H7A(0.774871) H7B(0.815414) H9(0.73042) H10(0.641189) H11(0.591705)
 H13A(0.835209) H13B(0.896689) H15(0.942659) H16(0.934602) H17(0.853331)
 H22(0.57428) H24(0.594651) H25(0.516278) H26A(0.58583) H26B(0.644129)
 H26C(0.621515) H27A(0.746157) H27B(0.725035) H27C(0.685087) H27D(0.652038)
 H27E(0.591232) H27F(0.602796) H27G(0.728782) H27H(0.774828) H27I(0.780422)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.43760(6) 0.33842(4) 0.75297(3) 0.0710(2) Uani 1 1 d . . . . .
O1 O 0.4371(3) 0.2482(2) 0.68871(13) 0.0743(7) Uani 1 1 d . . . . .
O2 O 0.2584(3) 0.34504(19) 0.72573(13) 0.0728(7) Uani 1 1 d . . . . .
O3 O 0.0092(3) 0.33498(19) 0.66512(14) 0.0754(8) Uani 1 1 d . . . . .
N1 N 0.4251(4) 0.4307(2) 0.81864(16) 0.0755(9) Uani 1 1 d . . . . .
N2 N 0.6248(4) 0.3482(2) 0.78489(16) 0.0740(9) Uani 1 1 d . . . . .
N3 N 0.4472(3) 0.4624(3) 0.70496(17) 0.0768(9) Uani 1 1 d . . . . .
N4 N 0.4197(4) 0.2339(3) 0.81236(17) 0.0756(9) Uani 1 1 d . . . . .
N5 N 0.0073(4) 0.0422(2) 0.51974(15) 0.0749(9) Uani 1 1 d . . . . .
C1 C 0.5529(5) 0.4525(4) 0.8571(2) 0.0878(13) Uani 1 1 d . . . . .
H1A H 0.562940 0.418498 0.897062 0.105 Uiso 1 1 calc R U . . .
H1B H 0.560832 0.525385 0.864822 0.105 Uiso 1 1 calc R U . . .
C2 C 0.6572(5) 0.4192(3) 0.8281(2) 0.0795(11) Uani 1 1 d . . . . .
C3 C 0.7794(5) 0.4542(4) 0.8490(2) 0.0943(14) Uani 1 1 d . . . . .
H3 H 0.797466 0.503828 0.880134 0.113 Uiso 1 1 calc R U . . .
C4 C 0.8733(6) 0.4177(5) 0.8251(3) 0.1108(18) Uani 1 1 d . . . . .
H4 H 0.957456 0.443054 0.838056 0.133 Uiso 1 1 calc R U . . .
C5 C 0.8458(6) 0.3435(4) 0.7819(3) 0.0999(16) Uani 1 1 d . . . . .
H5 H 0.911198 0.315904 0.765198 0.120 Uiso 1 1 calc R U . . .
C6 C 0.7207(6) 0.3086(4) 0.7626(2) 0.0888(13) Uani 1 1 d . . . . .
C7 C 0.3604(5) 0.5210(3) 0.7871(2) 0.0799(12) Uani 1 1 d . . . . .
H7A H 0.267402 0.509280 0.774871 0.096 Uiso 1 1 calc R U . . .
H7B H 0.376238 0.578783 0.815414 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4084(5) 0.5429(3) 0.7329(2) 0.0825(12) Uani 1 1 d . . . . .
C9 C 0.4090(6) 0.6379(4) 0.7095(3) 0.0975(15) Uani 1 1 d . . . . .
H9 H 0.382750 0.692721 0.730420 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4461(7) 0.6539(5) 0.6575(3) 0.1097(19) Uani 1 1 d . . . . .
H10 H 0.446445 0.719368 0.641189 0.132 Uiso 1 1 calc R U . . .
C11 C 0.4826(6) 0.5752(5) 0.6293(3) 0.1056(17) Uani 1 1 d . . . . .
H11 H 0.506601 0.585323 0.591705 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4868(5) 0.4772(5) 0.6535(2) 0.0927(14) Uani 1 1 d . . . . .
C13 C 0.3453(5) 0.3799(3) 0.8553(2) 0.0795(11) Uani 1 1 d . . . . .
H13A H 0.253993 0.388377 0.835209 0.095 Uiso 1 1 calc R U . . .
H13B H 0.361154 0.409754 0.896689 0.095 Uiso 1 1 calc R U . . .
C14 C 0.3787(5) 0.2709(3) 0.8599(2) 0.0814(12) Uani 1 1 d . . . . .
C15 C 0.3613(6) 0.2128(5) 0.9083(3) 0.1073(17) Uani 1 1 d . . . . .
H15 H 0.337100 0.241093 0.942659 0.129 Uiso 1 1 calc R U . . .
C16 C 0.3814(8) 0.1098(6) 0.9037(4) 0.136(3) Uani 1 1 d . . . . .
H16 H 0.367026 0.065896 0.934602 0.164 Uiso 1 1 calc R U . . .
C17 C 0.4210(7) 0.0729(5) 0.8558(5) 0.131(3) Uani 1 1 d . . . . .
H17 H 0.434826 0.003038 0.853331 0.158 Uiso 1 1 calc R U . . .
C18 C 0.4415(5) 0.1337(4) 0.8109(3) 0.1012(17) Uani 1 1 d . . . . .
C19 C 0.3158(4) 0.2330(3) 0.65734(18) 0.0696(10) Uani 1 1 d . . . . .
C20 C 0.2227(4) 0.2861(3) 0.67594(18) 0.0694(10) Uani 1 1 d . . . . .
C21 C 0.0936(4) 0.2781(3) 0.64388(19) 0.0714(10) Uani 1 1 d . . . . .
C22 C 0.0625(5) 0.2099(3) 0.59574(19) 0.0724(10) Uani 1 1 d . . . . .
H22 H -0.023781 0.201634 0.574280 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1565(5) 0.1544(3) 0.57915(18) 0.0702(10) Uani 1 1 d . . . . .
C24 C 0.2855(5) 0.1662(3) 0.60800(19) 0.0705(10) Uani 1 1 d . . . . .
H24 H 0.349767 0.130274 0.594651 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1220(5) 0.0733(3) 0.53430(17) 0.0718(10) Uani 1 1 d . . . . .
H25 H 0.184527 0.044200 0.516278 0.086 Uiso 1 1 calc R U . . .
C26 C -0.1155(5) 0.3425(4) 0.6261(3) 0.0996(16) Uani 1 1 d . . . . .
H26A H -0.109697 0.367354 0.585830 0.149 Uiso 1 1 calc R U . . .
H26B H -0.166653 0.388873 0.644129 0.149 Uiso 1 1 calc R U . . .
H26C H -0.155893 0.276412 0.621515 0.149 Uiso 1 1 calc R U . . .
C27A C 0.7088(9) 0.2155(7) 0.7267(5) 0.116(3) Uani 0.686(3) 1 d . . P . .
H27A H 0.666337 0.164530 0.746157 0.174 Uiso 0.686(3) 1 calc R U P . .
H27B H 0.793609 0.191780 0.725035 0.174 Uiso 0.686(3) 1 calc R U P . .
H27C H 0.658372 0.228219 0.685087 0.174 Uiso 0.686(3) 1 calc R U P . .
C27B C 0.5365(7) 0.3985(5) 0.6224(3) 0.0762(17) Uani 0.645(3) 1 d . . P . .
H27D H 0.600669 0.360713 0.652038 0.114 Uiso 0.645(3) 1 calc R U P . .
H27E H 0.575671 0.427380 0.591232 0.114 Uiso 0.645(3) 1 calc R U P . .
H27F H 0.467222 0.353561 0.602796 0.114 Uiso 0.645(3) 1 calc R U P . .
C27C C 0.4984(9) 0.0834(7) 0.7708(4) 0.111(3) Uani 0.669(3) 1 d . . P . .
H27G H 0.459386 0.104219 0.728782 0.166 Uiso 0.669(3) 1 calc R U P . .
H27H H 0.486703 0.011195 0.774828 0.166 Uiso 0.669(3) 1 calc R U P . .
H27I H 0.589560 0.098874 0.780422 0.166 Uiso 0.669(3) 1 calc R U P . .
P1 P 0.6097(4) 0.1701(4) 0.50298(19) 0.0711(11) Uani 0.549(3) 1 d D U P A 1
F1 F 0.4616(6) 0.1483(6) 0.4826(4) 0.116(2) Uani 0.549(3) 1 d D U P A 1
F2 F 0.7569(7) 0.1904(7) 0.5198(4) 0.118(2) Uani 0.549(3) 1 d D U P A 1
F3 F 0.6348(8) 0.0532(5) 0.5129(4) 0.108(2) Uani 0.549(3) 1 d D U P A 1
F4 F 0.5830(12) 0.2849(5) 0.4902(4) 0.118(2) Uani 0.549(3) 1 d D U P A 1
F5 F 0.6169(11) 0.1543(10) 0.4317(4) 0.102(3) Uani 0.549(3) 1 d D U P A 1
F6 F 0.5979(17) 0.1803(12) 0.5696(4) 0.128(5) Uani 0.549(3) 1 d D U P A 1
P1A P 0.6093(17) 0.1977(13) 0.5111(7) 0.169(9) Uani 0.247(3) 1 d D U P B 2
F1A F 0.522(2) 0.1142(15) 0.5266(12) 0.144(8) Uani 0.247(3) 1 d D U P B 2
F2A F 0.694(2) 0.2858(16) 0.4956(12) 0.114(8) Uani 0.247(3) 1 d D U P B 2
F3A F 0.7247(17) 0.1553(13) 0.5623(9) 0.109(6) Uani 0.247(3) 1 d D U P B 2
F4A F 0.4971(19) 0.2392(18) 0.4586(7) 0.124(7) Uani 0.247(3) 1 d D U P B 2
F5A F 0.654(2) 0.1288(18) 0.4607(9) 0.122(8) Uani 0.247(3) 1 d D U P B 2
F6A F 0.5692(18) 0.2646(13) 0.5608(7) 0.129(5) Uani 0.247(3) 1 d D U P B 2
P1B P 0.6233(19) 0.1753(13) 0.5098(10) 0.138(10) Uani 0.204(3) 1 d D U P C 3
F1B F 0.558(3) 0.0730(18) 0.5135(16) 0.153(11) Uani 0.204(3) 1 d D U P C 3
F2B F 0.683(3) 0.2815(15) 0.5058(15) 0.114(11) Uani 0.204(3) 1 d D U P C 3
F3B F 0.757(2) 0.1288(18) 0.5416(12) 0.110(8) Uani 0.204(3) 1 d D U P C 3
F4B F 0.490(2) 0.225(3) 0.4808(15) 0.175(13) Uani 0.204(3) 1 d D U P C 3
F5B F 0.644(4) 0.148(3) 0.4428(12) 0.155(18) Uani 0.204(3) 1 d D U P C 3
F6B F 0.604(3) 0.198(3) 0.5754(11) 0.110(11) Uani 0.204(3) 1 d D U P C 3


_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 O1 1.881(3) . ?
Co1 O2 1.891(3) . ?
Co1 N1 1.953(3) . ?
Co1 N2 1.985(4) . ?
Co1 N3 1.994(4) . ?
Co1 N4 1.974(4) . ?
O1 C19 1.349(5) . ?
O2 C20 1.348(5) . ?
O3 C21 1.359(5) . ?
O3 C26 1.428(6) . ?
N1 C1 1.476(6) . ?
N1 C7 1.487(6) . ?
N1 C13 1.490(6) . ?
N2 C2 1.344(5) . ?
N2 C6 1.361(7) . ?
N3 C8 1.362(6) . ?
N3 C12 1.340(6) . ?
N4 C14 1.345(6) . ?
N4 C18 1.361(6) . ?
N5 N5 1.422(6) 3_556 ?
N5 C25 1.275(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(7) . ?
C2 C3 1.376(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.347(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C27A 1.473(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.463(7) . ?
C8 C9 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.339(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.336(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(8) . ?
C12 C27B 1.436(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.499(6) . ?
C14 C15 1.385(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.343(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(10) . ?
C18 C27C 1.381(10) . ?
C19 C20 1.375(6) . ?
C19 C24 1.401(5) . ?
C20 C21 1.416(6) . ?
C21 C22 1.394(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C23 C24 1.401(6) . ?
C23 C25 1.467(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
P1 F1 1.586(8) . ?
P1 F2 1.570(8) . ?
P1 F3 1.593(8) . ?
P1 F4 1.576(7) . ?
P1 F5 1.635(7) . ?
P1 F6 1.538(9) . ?
P1A F1A 1.553(15) . ?
P1A F2A 1.578(15) . ?
P1A F3A 1.589(15) . ?
P1A F4A 1.579(14) . ?
P1A F5A 1.619(15) . ?
P1A F6A 1.570(15) . ?
P1B F1B 1.550(15) . ?
P1B F2B 1.573(15) . ?
P1B F3B 1.582(15) . ?
P1B F4B 1.584(15) . ?
P1B F5B 1.616(15) . ?
P1B F6B 1.569(15) . ?

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 Co1 O2 87.97(12) . . ?
O1 Co1 N1 175.93(15) . . ?
O1 Co1 N2 97.90(14) . . ?
O1 Co1 N3 96.22(14) . . ?
O1 Co1 N4 94.72(14) . . ?
O2 Co1 N1 88.07(14) . . ?
O2 Co1 N2 173.16(12) . . ?
O2 Co1 N3 88.08(14) . . ?
O2 Co1 N4 89.73(14) . . ?
N1 Co1 N2 86.10(15) . . ?
N1 Co1 N3 84.58(15) . . ?
N1 Co1 N4 84.32(15) . . ?
N2 Co1 N3 87.80(14) . . ?
N4 Co1 N2 93.25(15) . . ?
N4 Co1 N3 168.75(15) . . ?
C19 O1 Co1 108.9(2) . . ?
C20 O2 Co1 108.2(3) . . ?
C21 O3 C26 116.0(3) . . ?
C1 N1 Co1 110.1(3) . . ?
C1 N1 C7 112.9(4) . . ?
C1 N1 C13 110.6(4) . . ?
C7 N1 Co1 105.1(3) . . ?
C7 N1 C13 111.4(4) . . ?
C13 N1 Co1 106.4(2) . . ?
C2 N2 Co1 112.2(3) . . ?
C2 N2 C6 116.7(4) . . ?
C6 N2 Co1 129.9(3) . . ?
C8 N3 Co1 110.3(3) . . ?
C12 N3 Co1 131.2(4) . . ?
C12 N3 C8 118.5(4) . . ?
C14 N4 Co1 112.4(3) . . ?
C14 N4 C18 118.2(4) . . ?
C18 N4 Co1 129.4(4) . . ?
C25 N5 N5 112.1(5) . 3_556 ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.6(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 115.5(4) . . ?
N2 C2 C3 123.6(5) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 121.5(5) . . ?
N2 C6 C27A 123.7(6) . . ?
C5 C6 C27A 113.8(6) . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 N1 109.9(4) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C8 C7 115.7(4) . . ?
N3 C8 C9 121.6(5) . . ?
C9 C8 C7 122.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
N3 C12 C11 118.7(5) . . ?
N3 C12 C27B 123.0(6) . . ?
C11 C12 C27B 118.2(5) . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
N1 C13 C14 108.7(4) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N4 C14 C13 114.9(4) . . ?
N4 C14 C15 123.3(5) . . ?
C15 C14 C13 121.7(5) . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116.1(6) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
N4 C18 C27C 127.0(7) . . ?
C17 C18 N4 120.8(6) . . ?
C17 C18 C27C 111.7(7) . . ?
O1 C19 C20 117.0(3) . . ?
O1 C19 C24 121.8(4) . . ?
C20 C19 C24 121.2(4) . . ?
O2 C20 C19 117.9(4) . . ?
O2 C20 C21 121.4(4) . . ?
C19 C20 C21 120.7(4) . . ?
O3 C21 C20 116.2(3) . . ?
O3 C21 C22 125.5(4) . . ?
C22 C21 C20 118.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 C25 119.9(4) . . ?
C24 C23 C25 117.7(4) . . ?
C19 C24 H24 121.3 . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 H24 121.3 . . ?
N5 C25 C23 119.4(4) . . ?
N5 C25 H25 120.3 . . ?
C23 C25 H25 120.3 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27A H27A 109.5 . . ?
C6 C27A H27B 109.5 . . ?
C6 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C12 C27B H27D 109.5 . . ?
C12 C27B H27E 109.5 . . ?
C12 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C18 C27C H27G 109.5 . . ?
C18 C27C H27H 109.5 . . ?
C18 C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
F1 P1 F3 89.2(5) . . ?
F1 P1 F5 88.4(5) . . ?
F2 P1 F1 177.1(5) . . ?
F2 P1 F3 90.4(5) . . ?
F2 P1 F4 90.4(6) . . ?
F2 P1 F5 88.7(5) . . ?
F3 P1 F5 88.0(6) . . ?
F4 P1 F1 89.8(6) . . ?
F4 P1 F3 177.6(5) . . ?
F4 P1 F5 89.7(6) . . ?
F6 P1 F1 89.2(7) . . ?
F6 P1 F2 93.6(7) . . ?
F6 P1 F3 90.1(6) . . ?
F6 P1 F4 92.1(7) . . ?
F6 P1 F5 177.0(8) . . ?
F1A P1A F2A 177.6(16) . . ?
F1A P1A F3A 89.7(13) . . ?
F1A P1A F4A 91.2(14) . . ?
F1A P1A F5A 92.6(13) . . ?
F1A P1A F6A 88.0(12) . . ?
F2A P1A F3A 91.7(11) . . ?
F2A P1A F4A 87.4(12) . . ?
F2A P1A F5A 89.3(13) . . ?
F3A P1A F5A 89.5(12) . . ?
F4A P1A F3A 178.2(15) . . ?
F4A P1A F5A 88.9(12) . . ?
F6A P1A F2A 90.1(13) . . ?
F6A P1A F3A 89.4(12) . . ?
F6A P1A F4A 92.2(12) . . ?
F6A P1A F5A 178.8(15) . . ?
F1B P1B F2B 177.4(17) . . ?
F1B P1B F3B 90.5(13) . . ?
F1B P1B F4B 90.5(14) . . ?
F1B P1B F5B 90.7(15) . . ?
F1B P1B F6B 87.7(15) . . ?
F2B P1B F3B 92.0(13) . . ?
F2B P1B F4B 87.0(14) . . ?
F2B P1B F5B 90.1(14) . . ?
F3B P1B F4B 177.4(17) . . ?
F3B P1B F5B 91.0(15) . . ?
F4B P1B F5B 91.4(14) . . ?
F6B P1B F2B 91.5(15) . . ?
F6B P1B F3B 88.1(15) . . ?
F6B P1B F4B 89.5(15) . . ?
F6B P1B F5B 178.1(18) . . ?

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
Co1 O1 C19 C20 2.3(4) . . . . ?
Co1 O1 C19 C24 -177.7(3) . . . . ?
Co1 O2 C20 C19 2.6(4) . . . . ?
Co1 O2 C20 C21 -178.0(3) . . . . ?
Co1 N1 C1 C2 13.4(5) . . . . ?
Co1 N1 C7 C8 -40.2(4) . . . . ?
Co1 N1 C13 C14 38.6(4) . . . . ?
Co1 N2 C2 C1 18.4(5) . . . . ?
Co1 N2 C2 C3 -167.1(4) . . . . ?
Co1 N2 C6 C5 163.5(4) . . . . ?
Co1 N2 C6 C27A -28.7(8) . . . . ?
Co1 N3 C8 C7 -4.5(5) . . . . ?
Co1 N3 C8 C9 178.5(4) . . . . ?
Co1 N3 C12 C11 179.9(3) . . . . ?
Co1 N3 C12 C27B -1.8(8) . . . . ?
Co1 N4 C14 C13 4.9(5) . . . . ?
Co1 N4 C14 C15 -178.5(4) . . . . ?
Co1 N4 C18 C17 -178.5(5) . . . . ?
Co1 N4 C18 C27C 9.6(10) . . . . ?
O1 Co1 O2 C20 -1.0(2) . . . . ?
O1 C19 C20 O2 -3.4(5) . . . . ?
O1 C19 C20 C21 177.1(3) . . . . ?
O1 C19 C24 C23 178.9(3) . . . . ?
O2 Co1 O1 C19 -0.7(2) . . . . ?
O2 C20 C21 O3 1.8(5) . . . . ?
O2 C20 C21 C22 -175.1(4) . . . . ?
O3 C21 C22 C23 -178.4(4) . . . . ?
N1 Co1 O2 C20 180.0(3) . . . . ?
N1 C1 C2 N2 -21.5(6) . . . . ?
N1 C1 C2 C3 163.8(4) . . . . ?
N1 C7 C8 N3 30.4(6) . . . . ?
N1 C7 C8 C9 -152.7(5) . . . . ?
N1 C13 C14 N4 -29.3(5) . . . . ?
N1 C13 C14 C15 154.1(5) . . . . ?
N2 Co1 O1 C19 -177.2(2) . . . . ?
N2 C2 C3 C4 1.0(8) . . . . ?
N3 Co1 O1 C19 -88.6(3) . . . . ?
N3 Co1 O2 C20 95.3(3) . . . . ?
N3 C8 C9 C10 1.1(9) . . . . ?
N4 Co1 O1 C19 88.9(3) . . . . ?
N4 Co1 O2 C20 -95.7(3) . . . . ?
N4 C14 C15 C16 -3.8(8) . . . . ?
N5 N5 C25 C23 -174.6(4) 3_556 . . . ?
C1 N1 C7 C8 79.9(5) . . . . ?
C1 N1 C13 C14 -81.0(4) . . . . ?
C1 C2 C3 C4 175.2(5) . . . . ?
C2 N2 C6 C5 -2.7(7) . . . . ?
C2 N2 C6 C27A 165.0(6) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C4 C5 C6 N2 1.3(8) . . . . ?
C4 C5 C6 C27A -167.5(7) . . . . ?
C6 N2 C2 C1 -172.9(4) . . . . ?
C6 N2 C2 C3 1.6(7) . . . . ?
C7 N1 C1 C2 -103.8(5) . . . . ?
C7 N1 C13 C14 152.6(4) . . . . ?
C7 C8 C9 C10 -175.7(5) . . . . ?
C8 N3 C12 C11 -2.0(7) . . . . ?
C8 N3 C12 C27B 176.3(5) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
C10 C11 C12 N3 3.1(8) . . . . ?
C10 C11 C12 C27B -175.3(6) . . . . ?
C12 N3 C8 C7 177.0(4) . . . . ?
C12 N3 C8 C9 0.1(7) . . . . ?
C13 N1 C1 C2 130.7(4) . . . . ?
C13 N1 C7 C8 -155.0(4) . . . . ?
C13 C14 C15 C16 172.5(5) . . . . ?
C14 N4 C18 C17 0.7(8) . . . . ?
C14 N4 C18 C27C -171.2(7) . . . . ?
C14 C15 C16 C17 2.9(10) . . . . ?
C15 C16 C17 C18 -0.4(12) . . . . ?
C16 C17 C18 N4 -1.5(11) . . . . ?
C16 C17 C18 C27C 171.5(8) . . . . ?
C18 N4 C14 C13 -174.5(4) . . . . ?
C18 N4 C14 C15 2.1(7) . . . . ?
C19 C20 C21 O3 -178.8(4) . . . . ?
C19 C20 C21 C22 4.3(6) . . . . ?
C20 C19 C24 C23 -1.1(6) . . . . ?
C20 C21 C22 C23 -1.9(6) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C21 C22 C23 C25 171.6(4) . . . . ?
C22 C23 C24 C19 3.6(6) . . . . ?
C22 C23 C25 N5 -13.2(6) . . . . ?
C24 C19 C20 O2 176.6(3) . . . . ?
C24 C19 C20 C21 -2.8(6) . . . . ?
C24 C23 C25 N5 160.8(4) . . . . ?
C25 C23 C24 C19 -170.3(4) . . . . ?
C26 O3 C21 C20 167.8(4) . . . . ?
C26 O3 C21 C22 -15.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.505 0.000 0.000 217.9 70.5 '1.8 CH2Cl2'
2 -0.293 0.500 0.500 217.9 70.5 '1.8 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
