# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_LR050_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355970'
loop_
_audit_author_name
_audit_author_address
'Leobardo Rodriguez Segura'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H31 Co N5, F6 P'
_chemical_formula_sum            'C23 H31 Co F6 N5 P'
_chemical_formula_weight         581.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.7682(9)
_cell_length_b                   11.5419(7)
_cell_length_c                   15.7248(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.394(3)
_cell_angle_gamma                90
_cell_volume                     2498.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.1887
_cell_measurement_theta_max      31.0119

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            29301
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         31.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7964
_reflns_number_gt                5967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex4 v2022.10-1 (Bruker, 2022) '
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;
SHELXL-2019/2 (Sheldrick, 2019),
SHELXLE Rev1573 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One crystallographically independent anion site was found to
be occupied by two unique hexafluorophosphate moities. ADPs 
of the PF6- atoms were restrained to have similar Uij components 
(SIMU command of Shelxl) for atoms closer to each other than 2.0 
Angstroms. ESDs used were 0.01 Angstrom squared. All bond lengths
and angles were restrained to be the same for both moieties using
a SAME command. Subject to these conditions the occupancy ratio 
refined to 0.836(6) to 0.164(6).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.8577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7964
_refine_ls_number_parameters     393
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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 0.62616(2) 0.26450(2) 0.38477(2) 0.01590(6) Uani 1 1 d . . . . .
P1 P 0.65750(13) 0.35265(14) 0.88481(10) 0.0253(2) Uani 0.836(6) 1 d D U P A 1
F1 F 0.5896(2) 0.4349(3) 0.9400(2) 0.0554(7) Uani 0.836(6) 1 d D U P A 1
F2 F 0.6676(2) 0.4486(2) 0.81285(15) 0.0621(7) Uani 0.836(6) 1 d D U P A 1
F3 F 0.6478(2) 0.25473(19) 0.95539(13) 0.0496(6) Uani 0.836(6) 1 d D U P A 1
F4 F 0.7501(3) 0.4035(3) 0.9334(3) 0.0540(8) Uani 0.836(6) 1 d D U P A 1
F5 F 0.7253(2) 0.2684(3) 0.8310(2) 0.0543(7) Uani 0.836(6) 1 d D U P A 1
F6 F 0.56441(12) 0.3030(3) 0.83632(11) 0.0512(7) Uani 0.836(6) 1 d D U P A 1
P1B P 0.6590(9) 0.3727(10) 0.8818(7) 0.049(2) Uani 0.164(6) 1 d D U P A 2
F1B F 0.6175(12) 0.4646(14) 0.9457(11) 0.058(3) Uani 0.164(6) 1 d D U P A 2
F2B F 0.7003(12) 0.4806(14) 0.8310(10) 0.079(4) Uani 0.164(6) 1 d D U P A 2
F3B F 0.6111(11) 0.2788(12) 0.9396(9) 0.064(3) Uani 0.164(6) 1 d D U P A 2
F4B F 0.7563(13) 0.3686(17) 0.9355(15) 0.060(4) Uani 0.164(6) 1 d D U P A 2
F5B F 0.7020(14) 0.2814(18) 0.8172(11) 0.070(4) Uani 0.164(6) 1 d D U P A 2
F6B F 0.5651(6) 0.3840(14) 0.8242(6) 0.053(3) Uani 0.164(6) 1 d D U P A 2
N5 N 0.68155(13) 0.52351(14) 0.39970(11) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.58979(13) 0.02144(14) 0.43443(11) 0.0258(3) Uani 1 1 d . . . . .
H1A H 0.566622 -0.055464 0.427054 0.031 Uiso 1 1 calc R U . . .
H1B H 0.616377 0.044831 0.487624 0.031 Uiso 1 1 calc R U . . .
N1 N 0.53887(10) 0.27745(11) 0.47856(8) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.71534(10) 0.22664(12) 0.47409(9) 0.0229(3) Uani 1 1 d . . . . .
N3 N 0.71431(9) 0.25171(11) 0.29193(8) 0.0183(2) Uani 1 1 d . . . . .
N4 N 0.53886(9) 0.31124(11) 0.29546(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.58501(11) 0.09620(13) 0.37039(10) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.54334(13) 0.05877(13) 0.28756(10) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.44302(14) 0.04191(16) 0.27890(12) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.401990 0.055635 0.326173 0.037 Uiso 1 1 calc R U . . .
C5 C 0.40264(17) 0.00550(19) 0.20242(14) 0.0427(5) Uani 1 1 d . . . . .
H5 H 0.334512 -0.006300 0.197925 0.051 Uiso 1 1 calc R U . . .
C6 C 0.46139(19) -0.01381(19) 0.13230(13) 0.0466(6) Uani 1 1 d . . . . .
H6 H 0.433518 -0.037491 0.079671 0.056 Uiso 1 1 calc R U . . .
C7 C 0.56055(17) 0.00165(17) 0.13966(12) 0.0385(5) Uani 1 1 d . . . . .
H7 H 0.600897 -0.011572 0.091863 0.046 Uiso 1 1 calc R U . . .
C8 C 0.60183(15) 0.03646(14) 0.21655(11) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.670283 0.045219 0.221066 0.034 Uiso 1 1 calc R U . . .
C9 C 0.66253(12) 0.42708(14) 0.39656(10) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.57739(12) 0.26663(14) 0.55301(10) 0.0225(3) Uani 1 1 d . . . . .
C11 C 0.68228(13) 0.23823(15) 0.55058(10) 0.0261(3) Uani 1 1 d . . . . .
C12 C 0.81741(13) 0.1957(2) 0.46056(12) 0.0346(4) Uani 1 1 d . . . . .
H12A H 0.839086 0.143077 0.506616 0.041 Uiso 1 1 calc R U . . .
H12B H 0.857612 0.266752 0.463669 0.041 Uiso 1 1 calc R U . . .
C13 C 0.83340(13) 0.13730(16) 0.37549(12) 0.0298(4) Uani 1 1 d . . . . .
H13A H 0.900851 0.107748 0.373629 0.036 Uiso 1 1 calc R U . . .
H13B H 0.789213 0.069885 0.370890 0.036 Uiso 1 1 calc R U . . .
C14 C 0.81653(12) 0.21573(15) 0.29962(11) 0.0255(3) Uani 1 1 d . . . . .
H14A H 0.858012 0.285401 0.305317 0.031 Uiso 1 1 calc R U . . .
H14B H 0.835825 0.174553 0.247153 0.031 Uiso 1 1 calc R U . . .
C15 C 0.68055(12) 0.28405(13) 0.21903(10) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.57607(12) 0.31222(13) 0.22024(10) 0.0207(3) Uani 1 1 d . . . . .
C17 C 0.43656(12) 0.34189(16) 0.30737(10) 0.0259(3) Uani 1 1 d . . . . .
H17A H 0.395816 0.272882 0.295930 0.031 Uiso 1 1 calc R U . . .
H17B H 0.418235 0.402432 0.265645 0.031 Uiso 1 1 calc R U . . .
C18 C 0.41577(12) 0.38587(15) 0.39641(10) 0.0259(3) Uani 1 1 d . . . . .
H18A H 0.456504 0.454984 0.407529 0.031 Uiso 1 1 calc R U . . .
H18B H 0.346947 0.410362 0.399144 0.031 Uiso 1 1 calc R U . . .
C19 C 0.43481(12) 0.29711(15) 0.46576(10) 0.0242(3) Uani 1 1 d . . . . .
H19A H 0.405911 0.324499 0.519615 0.029 Uiso 1 1 calc R U . . .
H19B H 0.403050 0.223074 0.450145 0.029 Uiso 1 1 calc R U . . .
C20 C 0.52731(15) 0.27877(17) 0.63659(10) 0.0321(4) Uani 1 1 d . . . . .
H20A H 0.460935 0.306873 0.627161 0.048 Uiso 1 1 calc R U . . .
H20B H 0.562917 0.334102 0.672330 0.048 Uiso 1 1 calc R U . . .
H20C H 0.525237 0.203287 0.665056 0.048 Uiso 1 1 calc R U . . .
C21 C 0.74015(17) 0.2222(2) 0.63005(13) 0.0470(6) Uani 1 1 d . . . . .
H21A H 0.758867 0.140668 0.635656 0.071 Uiso 1 1 calc R U . . .
H21B H 0.701024 0.245089 0.679105 0.071 Uiso 1 1 calc R U . . .
H21C H 0.798662 0.270465 0.627708 0.071 Uiso 1 1 calc R U . . .
C22 C 0.73972(14) 0.29536(16) 0.14010(11) 0.0289(4) Uani 1 1 d . . . . .
H22A H 0.750499 0.218444 0.115512 0.043 Uiso 1 1 calc R U . . .
H22B H 0.802419 0.330959 0.154173 0.043 Uiso 1 1 calc R U . . .
H22C H 0.705025 0.344086 0.098878 0.043 Uiso 1 1 calc R U . . .
C23 C 0.52115(15) 0.33430(18) 0.13957(11) 0.0332(4) Uani 1 1 d . . . . .
H23A H 0.515929 0.418000 0.130098 0.050 Uiso 1 1 calc R U . . .
H23B H 0.455970 0.300770 0.143791 0.050 Uiso 1 1 calc R U . . .
H23C H 0.555539 0.298625 0.091902 0.050 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 N2 1.9098(14) . ?
Co1 N3 1.9105(12) . ?
Co1 N1 1.9148(13) . ?
Co1 N4 1.9197(13) . ?
Co1 C9 1.9507(16) . ?
Co1 C2 2.0355(15) . ?
P1 F2 1.590(2) . ?
P1 F3 1.590(2) . ?
P1 F6 1.593(2) . ?
P1 F1 1.594(3) . ?
P1 F5 1.595(3) . ?
P1 F4 1.594(3) . ?
P1B F3B 1.564(12) . ?
P1B F1B 1.572(13) . ?
P1B F6B 1.578(12) . ?
P1B F4B 1.579(14) . ?
P1B F5B 1.581(14) . ?
P1B F2B 1.587(13) . ?
N5 C9 1.144(2) . ?
C1 C2 1.327(2) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
N1 C10 1.288(2) . ?
N1 C19 1.463(2) . ?
N2 C11 1.296(2) . ?
N2 C12 1.467(2) . ?
N3 C15 1.289(2) . ?
N3 C14 1.472(2) . ?
N4 C16 1.2923(19) . ?
N4 C17 1.465(2) . ?
C2 C3 1.484(2) . ?
C3 C4 1.401(3) . ?
C3 C8 1.405(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.482(2) . ?
C10 C20 1.495(2) . ?
C11 C21 1.489(2) . ?
C12 C13 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.475(2) . ?
C15 C22 1.495(2) . ?
C16 C23 1.494(2) . ?
C17 C18 1.518(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N2 Co1 N3 97.80(6) . . ?
N2 Co1 N1 81.67(6) . . ?
N3 Co1 N1 179.44(6) . . ?
N2 Co1 N4 176.85(6) . . ?
N3 Co1 N4 81.99(6) . . ?
N1 Co1 N4 98.53(6) . . ?
N2 Co1 C9 89.25(7) . . ?
N3 Co1 C9 89.02(6) . . ?
N1 Co1 C9 90.79(6) . . ?
N4 Co1 C9 87.60(6) . . ?
N2 Co1 C2 92.32(6) . . ?
N3 Co1 C2 91.10(6) . . ?
N1 Co1 C2 89.10(6) . . ?
N4 Co1 C2 90.83(6) . . ?
C9 Co1 C2 178.39(7) . . ?
F2 P1 F3 178.85(17) . . ?
F2 P1 F6 89.08(15) . . ?
F3 P1 F6 90.40(14) . . ?
F2 P1 F1 91.58(18) . . ?
F3 P1 F1 89.45(17) . . ?
F6 P1 F1 90.09(15) . . ?
F2 P1 F5 89.56(18) . . ?
F3 P1 F5 89.41(17) . . ?
F6 P1 F5 89.93(15) . . ?
F1 P1 F5 178.9(2) . . ?
F2 P1 F4 90.60(19) . . ?
F3 P1 F4 89.92(18) . . ?
F6 P1 F4 179.4(2) . . ?
F1 P1 F4 89.4(2) . . ?
F5 P1 F4 90.5(2) . . ?
F3B P1B F1B 86.5(10) . . ?
F3B P1B F6B 92.5(9) . . ?
F1B P1B F6B 90.6(9) . . ?
F3B P1B F4B 91.6(11) . . ?
F1B P1B F4B 89.4(11) . . ?
F6B P1B F4B 175.9(12) . . ?
F3B P1B F5B 94.2(11) . . ?
F1B P1B F5B 179.2(13) . . ?
F6B P1B F5B 89.8(9) . . ?
F4B P1B F5B 90.2(11) . . ?
F3B P1B F2B 172.2(11) . . ?
F1B P1B F2B 85.7(10) . . ?
F6B P1B F2B 86.7(8) . . ?
F4B P1B F2B 89.2(11) . . ?
F5B P1B F2B 93.6(12) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C10 N1 C19 122.47(13) . . ?
C10 N1 Co1 115.84(11) . . ?
C19 N1 Co1 121.69(10) . . ?
C11 N2 C12 120.18(15) . . ?
C11 N2 Co1 115.52(12) . . ?
C12 N2 Co1 124.10(11) . . ?
C15 N3 C14 119.57(13) . . ?
C15 N3 Co1 115.47(11) . . ?
C14 N3 Co1 124.84(10) . . ?
C16 N4 C17 120.15(13) . . ?
C16 N4 Co1 114.95(11) . . ?
C17 N4 Co1 124.88(10) . . ?
C1 C2 C3 119.56(14) . . ?
C1 C2 Co1 121.59(12) . . ?
C3 C2 Co1 118.75(11) . . ?
C4 C3 C8 117.88(16) . . ?
C4 C3 C2 120.05(15) . . ?
C8 C3 C2 122.05(16) . . ?
C5 C4 C3 121.04(19) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.55(18) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.51(19) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.69(19) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N5 C9 Co1 176.59(17) . . ?
N1 C10 C11 113.16(14) . . ?
N1 C10 C20 126.90(16) . . ?
C11 C10 C20 119.93(15) . . ?
N2 C11 C10 113.29(14) . . ?
N2 C11 C21 125.23(17) . . ?
C10 C11 C21 121.46(16) . . ?
N2 C12 C13 112.42(15) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 114.01(15) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C13 112.01(13) . . ?
N3 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 113.45(13) . . ?
N3 C15 C22 124.63(15) . . ?
C16 C15 C22 121.91(14) . . ?
N4 C16 C15 113.75(14) . . ?
N4 C16 C23 125.24(15) . . ?
C15 C16 C23 120.96(14) . . ?
N4 C17 C18 112.71(14) . . ?
N4 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 113.84(14) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N1 C19 C18 111.57(13) . . ?
N1 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C1 C2 C3 C4 73.0(2) . . . . ?
Co1 C2 C3 C4 -103.42(16) . . . . ?
C1 C2 C3 C8 -105.43(19) . . . . ?
Co1 C2 C3 C8 78.14(18) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 -179.15(17) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C4 C3 C8 C7 1.6(2) . . . . ?
C2 C3 C8 C7 -179.89(16) . . . . ?
C19 N1 C10 C11 175.51(14) . . . . ?
Co1 N1 C10 C11 -3.82(18) . . . . ?
C19 N1 C10 C20 -4.0(3) . . . . ?
Co1 N1 C10 C20 176.71(14) . . . . ?
C12 N2 C11 C10 -178.54(16) . . . . ?
Co1 N2 C11 C10 6.33(19) . . . . ?
C12 N2 C11 C21 -0.2(3) . . . . ?
Co1 N2 C11 C21 -175.33(17) . . . . ?
N1 C10 C11 N2 -1.6(2) . . . . ?
C20 C10 C11 N2 177.86(16) . . . . ?
N1 C10 C11 C21 179.95(18) . . . . ?
C20 C10 C11 C21 -0.5(3) . . . . ?
C11 N2 C12 C13 155.56(16) . . . . ?
Co1 N2 C12 C13 -29.7(2) . . . . ?
N2 C12 C13 C14 67.1(2) . . . . ?
C15 N3 C14 C13 -156.78(15) . . . . ?
Co1 N3 C14 C13 27.46(19) . . . . ?
C12 C13 C14 N3 -65.6(2) . . . . ?
C14 N3 C15 C16 177.24(13) . . . . ?
Co1 N3 C15 C16 -6.62(17) . . . . ?
C14 N3 C15 C22 -4.0(2) . . . . ?
Co1 N3 C15 C22 172.13(12) . . . . ?
C17 N4 C16 C15 177.65(13) . . . . ?
Co1 N4 C16 C15 -3.66(17) . . . . ?
C17 N4 C16 C23 -4.8(2) . . . . ?
Co1 N4 C16 C23 173.88(14) . . . . ?
N3 C15 C16 N4 6.8(2) . . . . ?
C22 C15 C16 N4 -172.02(14) . . . . ?
N3 C15 C16 C23 -170.89(15) . . . . ?
C22 C15 C16 C23 10.3(2) . . . . ?
C16 N4 C17 C18 -155.47(15) . . . . ?
Co1 N4 C17 C18 26.0(2) . . . . ?
N4 C17 C18 C19 -62.6(2) . . . . ?
C10 N1 C19 C18 138.67(15) . . . . ?
Co1 N1 C19 C18 -42.04(17) . . . . ?
C17 C18 C19 N1 71.91(19) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_LR054_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355972'
loop_
_audit_author_name
_audit_author_address
'Leobardo Rodriguez Segura'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 Co N6, F6 P, C2 H3 N'
_chemical_formula_sum            'C18 H27 Co F6 N7 P'
_chemical_formula_weight         545.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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

_cell_length_a                   16.3877(7)
_cell_length_b                   18.7783(8)
_cell_length_c                   7.5802(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2332.68(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      4.7097
_cell_measurement_theta_max      79.7205

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    7.050
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4642
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            53273
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.710
_diffrn_reflns_theta_max         80.225
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2620
_reflns_number_gt                2352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex4 v2022.10-1 (Bruker, 2022) '
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1573 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The hexafluorophosphate ion was found to occupy one of two positions
wherein the F atoms rotated about the F2-P1-F3 axis. The two 
independent moieties were separated into Part 1 and Part 2. 
ADPs of the disordered atoms within 2.0 Angstroms of each other were 
restrained to have similar Uij components (SIMU command of Shelxl). 
ESDs were 0.01 Angstrom squared. Subject to these conditions the 
occupancy ratio for the PF6 anions refined to 0.910(3) to 0.090(3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.9052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2620
_refine_ls_number_parameters     203
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.000000 0.500000 1.000000 0.01536(11) Uani 1 2 d S . P . .
P1 P 0.74412(11) 0.250000 0.3771(3) 0.0268(3) Uani 0.910(3) 2 d S TU P A 1
F1 F 0.73292(15) 0.250000 0.5837(3) 0.0606(6) Uani 0.910(3) 2 d S TU P A 1
F2 F 0.8396(4) 0.250000 0.4037(5) 0.0543(12) Uani 0.910(3) 2 d S TU P A 1
F3 F 0.6472(4) 0.250000 0.3520(8) 0.0481(13) Uani 0.910(3) 2 d S TU P A 1
F4 F 0.75603(15) 0.250000 0.1693(3) 0.0687(8) Uani 0.910(3) 2 d S TU P A 1
F5 F 0.74418(9) 0.33484(8) 0.3772(3) 0.0597(5) Uani 0.910(3) 1 d . U P A 1
P1B P 0.7301(18) 0.250000 0.368(5) 0.048(3) Uani 0.090(3) 2 d S TU P A 2
F2B F 0.844(3) 0.250000 0.361(6) 0.032(5) Uani 0.090(3) 2 d S TU P A 2
F3B F 0.637(4) 0.250000 0.341(5) 0.024(5) Uani 0.090(3) 2 d S TU P A 2
F4B F 0.7366(8) 0.1943(11) 0.218(3) 0.067(4) Uani 0.090(3) 1 d . U P A 2
F5B F 0.7223(13) 0.3049(12) 0.510(2) 0.072(4) Uani 0.090(3) 1 d . U P A 2
N1 N 0.88882(8) 0.57360(8) 1.26932(18) 0.0295(3) Uani 1 1 d . . . . .
N2 N 0.92861(7) 0.41861(7) 1.00149(15) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.92852(7) 0.52810(7) 0.81099(15) 0.0201(2) Uani 1 1 d . . . . .
N4 N 0.46985(17) 0.250000 0.7388(4) 0.0648(8) Uani 1 2 d S T P . .
C1 C 0.93053(8) 0.54713(8) 1.16634(18) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.87111(8) 0.41901(8) 0.88511(19) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.86981(8) 0.48453(9) 0.77639(19) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.93654(9) 0.59554(9) 0.7151(2) 0.0283(3) Uani 1 1 d . . . . .
H4A H 0.903792 0.632513 0.775572 0.034 Uiso 1 1 calc R U . . .
H4B H 0.914355 0.589628 0.594543 0.034 Uiso 1 1 calc R U . . .
C5 C 0.97566(10) 0.37974(9) 1.2969(2) 0.0305(3) Uani 1 1 d . . . . .
H5A H 0.942066 0.418703 1.346539 0.037 Uiso 1 1 calc R U . . .
H5B H 0.972537 0.338864 1.379059 0.037 Uiso 1 1 calc R U . . .
C6 C 0.94024(10) 0.35772(9) 1.1201(2) 0.0337(4) Uani 1 1 d . . . . .
H6A H 0.977290 0.322920 1.063502 0.040 Uiso 1 1 calc R U . . .
H6B H 0.887064 0.333956 1.139591 0.040 Uiso 1 1 calc R U . . .
C7 C 0.81104(10) 0.36083(9) 0.8527(3) 0.0343(4) Uani 1 1 d . . . . .
H7A H 0.757467 0.381559 0.826976 0.051 Uiso 1 1 calc R U . . .
H7B H 0.807134 0.330637 0.957854 0.051 Uiso 1 1 calc R U . . .
H7C H 0.829030 0.332062 0.752140 0.051 Uiso 1 1 calc R U . . .
C8 C 0.80417(11) 0.49702(11) 0.6430(2) 0.0372(4) Uani 1 1 d . . . . .
H8A H 0.828967 0.508136 0.528669 0.056 Uiso 1 1 calc R U . . .
H8B H 0.769987 0.537014 0.680968 0.056 Uiso 1 1 calc R U . . .
H8C H 0.770519 0.454110 0.632075 0.056 Uiso 1 1 calc R U . . .
C9 C 0.53197(16) 0.250000 0.8055(3) 0.0373(5) Uani 1 2 d S T P . .
C10 C 0.61013(15) 0.250000 0.8919(4) 0.0368(5) Uani 1 2 d S T P . .
H10A H 0.633529 0.297995 0.887573 0.055 Uiso 0.5 1 calc R U P . .
H10B H 0.646729 0.216618 0.831739 0.055 Uiso 0.5 1 calc R U P . .
H10C H 0.603375 0.235386 1.015111 0.055 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.9154(14) 5_767 ?
Co1 C1 1.9155(14) . ?
Co1 N3 1.9244(11) . ?
Co1 N3 1.9245(11) 5_767 ?
Co1 N2 1.9248(13) 5_767 ?
Co1 N2 1.9249(13) . ?
P1 F1 1.577(3) . ?
P1 F2 1.578(7) . ?
P1 F4 1.587(3) . ?
P1 F5 1.5931(14) 7_565 ?
P1 F5 1.5932(14) . ?
P1 F3 1.599(7) . ?
P1B F5B 1.50(3) 7_565 ?
P1B F5B 1.50(3) . ?
P1B F3B 1.54(7) . ?
P1B F4B 1.55(3) . ?
P1B F4B 1.55(3) 7_565 ?
P1B F2B 1.87(6) . ?
N1 C1 1.150(2) . ?
N2 C2 1.2908(18) . ?
N2 C6 1.4672(19) . ?
N3 C3 1.2898(19) . ?
N3 C4 1.4660(19) . ?
N4 C9 1.137(4) . ?
C2 C3 1.481(2) . ?
C2 C7 1.491(2) . ?
C3 C8 1.495(2) . ?
C4 C5 1.515(2) 5_767 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.517(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.438(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10A 0.980(12) 7_565 ?
C10 H10B 0.98(3) 7_565 ?
C10 H10C 0.980(16) 7_565 ?

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
C1 Co1 C1 180.0 5_767 . ?
C1 Co1 N3 89.91(5) 5_767 . ?
C1 Co1 N3 90.09(5) . . ?
C1 Co1 N3 90.09(5) 5_767 5_767 ?
C1 Co1 N3 89.91(5) . 5_767 ?
N3 Co1 N3 180.0 . 5_767 ?
C1 Co1 N2 90.10(5) 5_767 5_767 ?
C1 Co1 N2 89.90(5) . 5_767 ?
N3 Co1 N2 98.51(5) . 5_767 ?
N3 Co1 N2 81.49(5) 5_767 5_767 ?
C1 Co1 N2 89.90(5) 5_767 . ?
C1 Co1 N2 90.10(5) . . ?
N3 Co1 N2 81.49(5) . . ?
N3 Co1 N2 98.51(5) 5_767 . ?
N2 Co1 N2 180.0 5_767 . ?
F1 P1 F2 89.3(2) . . ?
F1 P1 F4 179.61(18) . . ?
F2 P1 F4 90.3(2) . . ?
F1 P1 F5 89.99(11) . 7_565 ?
F2 P1 F5 89.96(8) . 7_565 ?
F4 P1 F5 90.01(11) . 7_565 ?
F1 P1 F5 89.99(11) . . ?
F2 P1 F5 89.96(8) . . ?
F4 P1 F5 90.01(11) . . ?
F5 P1 F5 179.9(2) 7_565 . ?
F1 P1 F3 90.2(3) . . ?
F2 P1 F3 179.5(3) . . ?
F4 P1 F3 90.2(3) . . ?
F5 P1 F3 90.04(8) 7_565 . ?
F5 P1 F3 90.04(8) . . ?
F5B P1B F5B 87(3) 7_565 . ?
F5B P1B F3B 90.7(19) 7_565 . ?
F5B P1B F3B 90.7(19) . . ?
F5B P1B F4B 94.1(13) 7_565 . ?
F5B P1B F4B 179(2) . . ?
F3B P1B F4B 88.3(17) . . ?
F5B P1B F2B 96.0(18) 7_565 . ?
F5B P1B F2B 96.0(18) . . ?
F3B P1B F2B 171(3) . . ?
F4B P1B F2B 84.8(17) . . ?
F4B P1B F2B 84.8(17) 7_565 . ?
C2 N2 C6 121.23(13) . . ?
C2 N2 Co1 115.78(10) . . ?
C6 N2 Co1 122.92(9) . . ?
C3 N3 C4 120.94(12) . . ?
C3 N3 Co1 115.56(10) . . ?
C4 N3 Co1 123.45(9) . . ?
N1 C1 Co1 177.93(14) . . ?
N2 C2 C3 113.31(12) . . ?
N2 C2 C7 126.17(14) . . ?
C3 C2 C7 120.51(13) . . ?
N3 C3 C2 113.77(12) . . ?
N3 C3 C8 125.08(15) . . ?
C2 C3 C8 121.14(13) . . ?
N3 C4 C5 112.32(12) . 5_767 ?
N3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 5_767 . ?
N3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 5_767 . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 113.20(14) 5_767 . ?
C4 C5 H5A 108.9 5_767 . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 5_767 . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C5 112.24(13) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 179.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5(3) . 7_565 ?
H10A C10 H10A 133.8 . 7_565 ?
H10B C10 H10A 32.5 . 7_565 ?
H10C C10 H10A 79.5 . 7_565 ?
C9 C10 H10B 109.5(6) . 7_565 ?
H10A C10 H10B 32.5 . 7_565 ?
H10B C10 H10B 79.5 . 7_565 ?
H10C C10 H10B 133.8 . 7_565 ?
H10A C10 H10B 109.5 7_565 7_565 ?
C9 C10 H10C 109.5(4) . 7_565 ?
H10A C10 H10C 79.5 . 7_565 ?
H10B C10 H10C 133.8 . 7_565 ?
H10C C10 H10C 32.5 . 7_565 ?
H10A C10 H10C 109.5 7_565 7_565 ?
H10B C10 H10C 109.5 7_565 7_565 ?

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
C6 N2 C2 C3 -179.23(14) . . . . ?
Co1 N2 C2 C3 -2.22(16) . . . . ?
C6 N2 C2 C7 -0.6(2) . . . . ?
Co1 N2 C2 C7 176.44(12) . . . . ?
C4 N3 C3 C2 179.82(12) . . . . ?
Co1 N3 C3 C2 -2.60(16) . . . . ?
C4 N3 C3 C8 -1.3(2) . . . . ?
Co1 N3 C3 C8 176.25(13) . . . . ?
N2 C2 C3 N3 3.17(18) . . . . ?
C7 C2 C3 N3 -175.58(14) . . . . ?
N2 C2 C3 C8 -175.73(15) . . . . ?
C7 C2 C3 C8 5.5(2) . . . . ?
C3 N3 C4 C5 -151.23(14) . . . 5_767 ?
Co1 N3 C4 C5 31.39(18) . . . 5_767 ?
C2 N2 C6 C5 -149.91(14) . . . . ?
Co1 N2 C6 C5 33.30(19) . . . . ?
C4 C5 C6 N2 -69.25(18) 5_767 . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_LR049_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355971'
loop_
_audit_author_name
_audit_author_address
'Leobardo Rodriguez Segura'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 Co N5, F6 P, C3 H6 O'
_chemical_formula_sum            'C30 H47 Co F6 N5 O P'
_chemical_formula_weight         697.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   10.6469(2)
_cell_length_b                   22.5392(5)
_cell_length_c                   14.0575(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9670(10)
_cell_angle_gamma                90
_cell_volume                     3348.51(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      4.6226
_cell_measurement_theta_max      79.7913

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    5.037
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            62356
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.726
_diffrn_reflns_theta_max         80.223
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7264
_reflns_number_gt                6790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ' Apex4 v2022.10-0 (Bruker, 2022) '
_computing_cell_refinement       ' SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        ' SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2019/2 (Sheldrick, 2019), 
SHELXLE Rev1428 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Within the macrocycle, one propylene bridge was found to be
positioned above the plane of the ligand or below the plane. 
These were solved using a Part 1 and Part 2. ADPs of the carbon
atoms were restrained to have Uij components (SIMU command for Shelxl).
ESDs were 0.01 Angstrom squared. Subject to these conditions, the 
occupancy ratio refined to 0.898(5) to 0.102(5). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+1.3831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7264
_refine_ls_number_parameters     435
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.73845(2) 0.40813(2) 0.41915(2) 0.02180(9) Uani 1 1 d . . . . .
P1 P 0.29339(5) 0.28945(3) 0.79194(4) 0.04468(15) Uani 1 1 d . . . . .
F1 F 0.20555(15) 0.23359(9) 0.80561(16) 0.0756(5) Uani 1 1 d . . . . .
F2 F 0.37313(16) 0.27653(8) 0.89353(12) 0.0648(4) Uani 1 1 d . . . . .
F3 F 0.38871(16) 0.24744(8) 0.74499(14) 0.0716(5) Uani 1 1 d . . . . .
F4 F 0.38541(17) 0.34484(8) 0.77896(14) 0.0702(5) Uani 1 1 d . . . . .
F5 F 0.2205(2) 0.30211(12) 0.68978(17) 0.1063(8) Uani 1 1 d . . . . .
F6 F 0.2019(2) 0.33216(10) 0.84071(19) 0.0940(7) Uani 1 1 d . . . . .
O1 O 0.2073(4) 0.42218(13) 1.0560(4) 0.1438(17) Uani 1 1 d . . . . .
N1 N 0.89761(13) 0.38620(7) 0.37527(11) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.73160(15) 0.46757(7) 0.31969(11) 0.0301(3) Uani 1 1 d . . . . .
N3 N 0.56134(14) 0.40020(7) 0.42439(11) 0.0265(3) Uani 1 1 d . . . . .
N4 N 0.74397(14) 0.35502(6) 0.52401(10) 0.0266(3) Uani 1 1 d . . . . .
N5 N 0.79531(16) 0.51430(8) 0.55907(14) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.7547(2) 0.35333(9) 0.22180(14) 0.0353(4) Uani 1 1 d . . . . .
H1A H 0.812577 0.330525 0.186723 0.053 Uiso 1 1 calc R U . . .
H1B H 0.755589 0.395033 0.202151 0.053 Uiso 1 1 calc R U . . .
H1C H 0.668833 0.337440 0.207562 0.053 Uiso 1 1 calc R U . . .
C2 C 0.79707(15) 0.34866(8) 0.32916(13) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.79610(16) 0.28350(8) 0.35333(13) 0.0257(3) Uani 1 1 d . . . . .
C4 C 0.68585(15) 0.25729(8) 0.37745(13) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.614496 0.281566 0.384114 0.032 Uiso 1 1 calc R U . . .
C5 C 0.67759(17) 0.19649(8) 0.39203(14) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.601348 0.180150 0.409433 0.036 Uiso 1 1 calc R U . . .
C6 C 0.77920(17) 0.15909(8) 0.38155(14) 0.0306(4) Uani 1 1 d . . . . .
C7 C 0.88796(17) 0.18498(8) 0.35328(14) 0.0316(4) Uani 1 1 d . . . . .
H7 H 0.957914 0.160415 0.343884 0.038 Uiso 1 1 calc R U . . .
C8 C 0.89648(16) 0.24551(8) 0.33859(14) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.971290 0.261576 0.318249 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7710(2) 0.09171(8) 0.39291(18) 0.0390(5) Uani 1 1 d . . . . .
C10 C 0.7760(3) 0.06380(10) 0.29337(19) 0.0543(6) Uani 1 1 d . . . . .
H10A H 0.707392 0.080011 0.248021 0.081 Uiso 1 1 calc R U . . .
H10B H 0.766225 0.020685 0.297648 0.081 Uiso 1 1 calc R U . . .
H10C H 0.857563 0.072964 0.271127 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8838(2) 0.06887(10) 0.46123(19) 0.0492(5) Uani 1 1 d . . . . .
H11A H 0.879128 0.025556 0.465786 0.074 Uiso 1 1 calc R U . . .
H11B H 0.881605 0.086328 0.524854 0.074 Uiso 1 1 calc R U . . .
H11C H 0.962775 0.080124 0.436722 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6491(3) 0.07241(11) 0.4311(3) 0.0731(10) Uani 1 1 d . . . . .
H12A H 0.576487 0.082175 0.383991 0.110 Uiso 1 1 calc R U . . .
H12B H 0.641240 0.093152 0.491332 0.110 Uiso 1 1 calc R U . . .
H12C H 0.651372 0.029496 0.442412 0.110 Uiso 1 1 calc R U . . .
C13 C 0.77466(16) 0.47495(8) 0.51002(13) 0.0283(4) Uani 1 1 d . . . . .
C14 C 0.94407(18) 0.43679(9) 0.31986(15) 0.0336(4) Uani 1 1 d . . . . .
H14 H 0.999283 0.461208 0.367414 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8341(2) 0.47594(9) 0.28325(15) 0.0359(4) Uani 1 1 d . . . . .
C16 C 0.6209(6) 0.5044(3) 0.2887(5) 0.0416(10) Uani 0.898(5) 1 d . U P A 1
H16A H 0.588105 0.493855 0.221857 0.050 Uiso 0.898(5) 1 calc R U P A 1
H16B H 0.647003 0.546524 0.289369 0.050 Uiso 0.898(5) 1 calc R U P A 1
C17 C 0.5143(2) 0.49695(11) 0.35215(19) 0.0412(6) Uani 0.898(5) 1 d . U P A 1
H17A H 0.544217 0.511605 0.417358 0.049 Uiso 0.898(5) 1 calc R U P A 1
H17B H 0.441386 0.521717 0.326030 0.049 Uiso 0.898(5) 1 calc R U P A 1
C18 C 0.4702(6) 0.4326(5) 0.3590(7) 0.0357(9) Uani 0.898(5) 1 d . U P A 1
H18A H 0.386194 0.431580 0.382461 0.043 Uiso 0.898(5) 1 calc R U P A 1
H18B H 0.462263 0.413872 0.294836 0.043 Uiso 0.898(5) 1 calc R U P A 1
C16B C 0.602(5) 0.502(3) 0.298(5) 0.040(3) Uani 0.102(5) 1 d . U P A 2
H16C H 0.577752 0.520703 0.356496 0.048 Uiso 0.102(5) 1 calc R U P A 2
H16D H 0.606997 0.532539 0.248207 0.048 Uiso 0.102(5) 1 calc R U P A 2
C17B C 0.5125(19) 0.4548(9) 0.2634(16) 0.040(3) Uani 0.102(5) 1 d . U P A 2
H17C H 0.556313 0.421912 0.234476 0.048 Uiso 0.102(5) 1 calc R U P A 2
H17D H 0.445242 0.470526 0.215152 0.048 Uiso 0.102(5) 1 calc R U P A 2
C18B C 0.455(7) 0.433(5) 0.356(7) 0.038(3) Uani 0.102(5) 1 d . U P A 2
H18C H 0.423339 0.467602 0.389951 0.046 Uiso 0.102(5) 1 calc R U P A 2
H18D H 0.383266 0.405886 0.337953 0.046 Uiso 0.102(5) 1 calc R U P A 2
C19 C 0.52717(17) 0.36674(8) 0.49151(14) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.63619(18) 0.33973(8) 0.55007(13) 0.0303(4) Uani 1 1 d . . . . .
C21 C 0.86374(19) 0.33250(9) 0.57473(14) 0.0363(4) Uani 1 1 d . . . . .
H21A H 0.874139 0.290326 0.557627 0.044 Uiso 1 1 calc R U . . .
H21B H 0.860218 0.334661 0.644698 0.044 Uiso 1 1 calc R U . . .
C22 C 0.97678(18) 0.36747(9) 0.55007(15) 0.0364(4) Uani 1 1 d . . . . .
H22A H 1.052866 0.353975 0.591990 0.044 Uiso 1 1 calc R U . . .
H22B H 0.963557 0.409867 0.564337 0.044 Uiso 1 1 calc R U . . .
C23 C 1.00184(16) 0.36193(9) 0.44639(14) 0.0317(4) Uani 1 1 d . . . . .
H23A H 1.081353 0.383104 0.438402 0.038 Uiso 1 1 calc R U . . .
H23B H 1.014425 0.319515 0.431856 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0287(2) 0.41590(11) 0.24626(19) 0.0462(5) Uani 1 1 d . . . . .
H24A H 0.977719 0.394006 0.195095 0.069 Uiso 1 1 calc R U . . .
H24B H 1.095069 0.389921 0.277527 0.069 Uiso 1 1 calc R U . . .
H24C H 1.067519 0.450345 0.218916 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8524(3) 0.52318(11) 0.2109(2) 0.0547(6) Uani 1 1 d . . . . .
H25A H 0.818229 0.509384 0.146842 0.082 Uiso 1 1 calc R U . . .
H25B H 0.942872 0.531625 0.212215 0.082 Uiso 1 1 calc R U . . .
H25C H 0.808029 0.559349 0.226423 0.082 Uiso 1 1 calc R U . . .
C26 C 0.3938(2) 0.35470(10) 0.50992(19) 0.0440(5) Uani 1 1 d . . . . .
H26A H 0.343619 0.391089 0.499531 0.066 Uiso 1 1 calc R U . . .
H26B H 0.393370 0.341354 0.576228 0.066 Uiso 1 1 calc R U . . .
H26C H 0.357121 0.323773 0.466021 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6201(2) 0.29730(11) 0.62929(17) 0.0467(5) Uani 1 1 d . . . . .
H27A H 0.580212 0.317739 0.679357 0.070 Uiso 1 1 calc R U . . .
H27B H 0.703053 0.282143 0.656379 0.070 Uiso 1 1 calc R U . . .
H27C H 0.566419 0.264162 0.604110 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2491(3) 0.37321(14) 1.0669(2) 0.0678(8) Uani 1 1 d . . . . .
C29 C 0.1635(3) 0.32135(15) 1.0624(2) 0.0674(8) Uani 1 1 d . . . . .
H29A H 0.076209 0.334439 1.043960 0.101 Uiso 1 1 calc R U . . .
H29B H 0.170132 0.302210 1.125415 0.101 Uiso 1 1 calc R U . . .
H29C H 0.187568 0.293036 1.014893 0.101 Uiso 1 1 calc R U . . .
C30 C 0.3874(4) 0.36237(19) 1.0841(3) 0.0822(10) Uani 1 1 d . . . . .
H30A H 0.413524 0.338567 1.031585 0.123 Uiso 1 1 calc R U . . .
H30B H 0.407774 0.340979 1.144751 0.123 Uiso 1 1 calc R U . . .
H30C H 0.432423 0.400386 1.087485 0.123 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 N4 1.8942(15) . ?
Co1 N3 1.9044(15) . ?
Co1 N2 1.9314(16) . ?
Co1 N1 1.9365(15) . ?
Co1 C13 1.9822(19) . ?
Co1 C2 1.9945(17) . ?
P1 F5 1.574(2) . ?
P1 F6 1.5833(19) . ?
P1 F3 1.5888(17) . ?
P1 F1 1.5939(17) . ?
P1 F2 1.5972(17) . ?
P1 F4 1.6109(18) . ?
O1 C28 1.193(4) . ?
N1 C2 1.454(2) . ?
N1 C14 1.498(2) . ?
N1 C23 1.504(2) . ?
N2 C15 1.274(3) . ?
N2 C16 1.464(7) . ?
N2 C16B 1.58(6) . ?
N3 C19 1.294(2) . ?
N3 C18 1.451(9) . ?
N3 C18B 1.58(9) . ?
N4 C20 1.293(2) . ?
N4 C21 1.474(2) . ?
N5 C13 1.129(3) . ?
C1 C2 1.525(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.508(2) . ?
C3 C4 1.392(2) . ?
C3 C8 1.404(2) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C6 C9 1.531(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C12 1.526(3) . ?
C9 C11 1.533(3) . ?
C9 C10 1.541(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.506(3) . ?
C14 C24 1.526(3) . ?
C14 H14 1.0000 . ?
C15 C25 1.501(3) . ?
C16 C17 1.535(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C16B C17B 1.47(7) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.58(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 C20 1.471(3) . ?
C19 C26 1.499(3) . ?
C20 C27 1.493(3) . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.479(5) . ?
C28 C30 1.483(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N4 Co1 N3 81.25(7) . . ?
N4 Co1 N2 175.24(6) . . ?
N3 Co1 N2 98.19(7) . . ?
N4 Co1 N1 98.10(6) . . ?
N3 Co1 N1 153.79(6) . . ?
N2 Co1 N1 84.50(7) . . ?
N4 Co1 C13 89.62(7) . . ?
N3 Co1 C13 99.35(7) . . ?
N2 Co1 C13 85.80(7) . . ?
N1 Co1 C13 106.86(7) . . ?
N4 Co1 C2 94.96(7) . . ?
N3 Co1 C2 110.42(7) . . ?
N2 Co1 C2 89.67(7) . . ?
N1 Co1 C2 43.38(6) . . ?
C13 Co1 C2 150.23(7) . . ?
F5 P1 F6 91.36(15) . . ?
F5 P1 F3 89.90(14) . . ?
F6 P1 F3 178.27(13) . . ?
F5 P1 F1 91.23(12) . . ?
F6 P1 F1 91.57(11) . . ?
F3 P1 F1 89.60(11) . . ?
F5 P1 F2 177.46(13) . . ?
F6 P1 F2 90.68(12) . . ?
F3 P1 F2 88.04(10) . . ?
F1 P1 F2 90.24(10) . . ?
F5 P1 F4 89.75(12) . . ?
F6 P1 F4 89.56(11) . . ?
F3 P1 F4 89.25(10) . . ?
F1 P1 F4 178.49(10) . . ?
F2 P1 F4 88.74(10) . . ?
C2 N1 C14 118.86(15) . . ?
C2 N1 C23 121.93(14) . . ?
C14 N1 C23 111.03(14) . . ?
C2 N1 Co1 70.43(9) . . ?
C14 N1 Co1 109.15(11) . . ?
C23 N1 Co1 119.00(12) . . ?
C15 N2 C16 119.6(2) . . ?
C15 N2 C16B 128(2) . . ?
C15 N2 Co1 115.77(14) . . ?
C16 N2 Co1 124.5(2) . . ?
C16B N2 Co1 116(2) . . ?
C19 N3 C18 122.0(4) . . ?
C19 N3 C18B 118(3) . . ?
C19 N3 Co1 116.75(13) . . ?
C18 N3 Co1 121.2(3) . . ?
C18B N3 Co1 125(3) . . ?
C20 N4 C21 121.11(16) . . ?
C20 N4 Co1 116.37(13) . . ?
C21 N4 Co1 122.51(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.41(14) . . ?
N1 C2 C1 120.95(15) . . ?
C3 C2 C1 106.32(14) . . ?
N1 C2 Co1 66.19(9) . . ?
C3 C2 Co1 120.03(12) . . ?
C1 C2 Co1 120.23(13) . . ?
C4 C3 C8 117.16(16) . . ?
C4 C3 C2 119.82(15) . . ?
C8 C3 C2 122.31(16) . . ?
C5 C4 C3 121.64(16) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.13(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 117.29(17) . . ?
C5 C6 C9 122.29(18) . . ?
C7 C6 C9 120.27(17) . . ?
C8 C7 C6 121.72(16) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 120.94(16) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C12 C9 C6 112.41(18) . . ?
C12 C9 C11 108.6(2) . . ?
C6 C9 C11 110.38(17) . . ?
C12 C9 C10 109.1(2) . . ?
C6 C9 C10 107.54(19) . . ?
C11 C9 C10 108.72(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 Co1 177.56(18) . . ?
N1 C14 C15 109.35(15) . . ?
N1 C14 C24 112.13(16) . . ?
C15 C14 C24 116.59(19) . . ?
N1 C14 H14 106.0 . . ?
C15 C14 H14 106.0 . . ?
C24 C14 H14 106.0 . . ?
N2 C15 C25 124.4(2) . . ?
N2 C15 C14 116.36(17) . . ?
C25 C15 C14 119.16(19) . . ?
N2 C16 C17 113.0(4) . . ?
N2 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.2(4) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N3 C18 C17 109.2(5) . . ?
N3 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
N3 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C17B C16B N2 103(4) . . ?
C17B C16B H16C 111.1 . . ?
N2 C16B H16C 111.1 . . ?
C17B C16B H16D 111.1 . . ?
N2 C16B H16D 111.1 . . ?
H16C C16B H16D 109.1 . . ?
C16B C17B C18B 105(5) . . ?
C16B C17B H17C 110.8 . . ?
C18B C17B H17C 110.8 . . ?
C16B C17B H17D 110.8 . . ?
C18B C17B H17D 110.8 . . ?
H17C C17B H17D 108.9 . . ?
N3 C18B C17B 109(4) . . ?
N3 C18B H18C 109.9 . . ?
C17B C18B H18C 109.9 . . ?
N3 C18B H18D 109.9 . . ?
C17B C18B H18D 109.9 . . ?
H18C C18B H18D 108.3 . . ?
N3 C19 C20 112.13(16) . . ?
N3 C19 C26 125.97(19) . . ?
C20 C19 C26 121.89(18) . . ?
N4 C20 C19 113.47(16) . . ?
N4 C20 C27 124.62(19) . . ?
C19 C20 C27 121.88(18) . . ?
N4 C21 C22 112.04(16) . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 114.47(16) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
N1 C23 C22 114.01(15) . . ?
N1 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.6 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 120.5(4) . . ?
O1 C28 C30 121.4(4) . . ?
C29 C28 C30 118.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N3 Co1 N4 C20 -1.00(13) . . . . ?
N1 Co1 N4 C20 -154.50(13) . . . . ?
C13 Co1 N4 C20 98.52(14) . . . . ?
C2 Co1 N4 C20 -110.94(14) . . . . ?
N3 Co1 N4 C21 179.75(15) . . . . ?
N1 Co1 N4 C21 26.24(15) . . . . ?
C13 Co1 N4 C21 -80.73(15) . . . . ?
C2 Co1 N4 C21 69.81(15) . . . . ?
C14 N1 C2 C3 146.09(16) . . . . ?
C23 N1 C2 C3 0.4(2) . . . . ?
Co1 N1 C2 C3 -112.28(15) . . . . ?
C14 N1 C2 C1 10.5(2) . . . . ?
C23 N1 C2 C1 -135.21(18) . . . . ?
Co1 N1 C2 C1 112.16(16) . . . . ?
C14 N1 C2 Co1 -101.64(14) . . . . ?
C23 N1 C2 Co1 112.63(15) . . . . ?
N1 C2 C3 C4 130.53(17) . . . . ?
C1 C2 C3 C4 -88.20(19) . . . . ?
Co1 C2 C3 C4 52.6(2) . . . . ?
N1 C2 C3 C8 -59.4(2) . . . . ?
C1 C2 C3 C8 81.8(2) . . . . ?
Co1 C2 C3 C8 -137.35(15) . . . . ?
C8 C3 C4 C5 3.8(3) . . . . ?
C2 C3 C4 C5 174.29(16) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C7 -1.7(3) . . . . ?
C4 C5 C6 C9 -177.32(19) . . . . ?
C5 C6 C7 C8 1.7(3) . . . . ?
C9 C6 C7 C8 177.35(19) . . . . ?
C6 C7 C8 C3 1.1(3) . . . . ?
C4 C3 C8 C7 -3.8(3) . . . . ?
C2 C3 C8 C7 -174.08(17) . . . . ?
C5 C6 C9 C12 -8.7(3) . . . . ?
C7 C6 C9 C12 175.9(2) . . . . ?
C5 C6 C9 C11 -130.1(2) . . . . ?
C7 C6 C9 C11 54.5(3) . . . . ?
C5 C6 C9 C10 111.5(2) . . . . ?
C7 C6 C9 C10 -64.0(2) . . . . ?
C2 N1 C14 C15 55.2(2) . . . . ?
C23 N1 C14 C15 -155.58(16) . . . . ?
Co1 N1 C14 C15 -22.46(18) . . . . ?
C2 N1 C14 C24 -75.7(2) . . . . ?
C23 N1 C14 C24 73.5(2) . . . . ?
Co1 N1 C14 C24 -153.37(15) . . . . ?
C16 N2 C15 C25 2.0(5) . . . . ?
C16B N2 C15 C25 2(3) . . . . ?
Co1 N2 C15 C25 -174.91(18) . . . . ?
C16 N2 C15 C14 179.3(4) . . . . ?
C16B N2 C15 C14 179(3) . . . . ?
Co1 N2 C15 C14 2.4(2) . . . . ?
N1 C14 C15 N2 13.6(2) . . . . ?
C24 C14 C15 N2 142.12(19) . . . . ?
N1 C14 C15 C25 -168.92(19) . . . . ?
C24 C14 C15 C25 -40.4(3) . . . . ?
C15 N2 C16 C17 -169.1(3) . . . . ?
Co1 N2 C16 C17 7.5(7) . . . . ?
N2 C16 C17 C18 -56.5(7) . . . . ?
C19 N3 C18 C17 132.3(4) . . . . ?
Co1 N3 C18 C17 -44.6(7) . . . . ?
C16 C17 C18 N3 77.3(6) . . . . ?
C15 N2 C16B C17B 120(3) . . . . ?
Co1 N2 C16B C17B -63(4) . . . . ?
N2 C16B C17B C18B 93(5) . . . . ?
C19 N3 C18B C17B -163(3) . . . . ?
Co1 N3 C18B C17B 20(8) . . . . ?
C16B C17B C18B N3 -69(6) . . . . ?
C18 N3 C19 C20 -178.6(5) . . . . ?
C18B N3 C19 C20 -179(4) . . . . ?
Co1 N3 C19 C20 -1.53(19) . . . . ?
C18 N3 C19 C26 2.2(5) . . . . ?
C18B N3 C19 C26 2(4) . . . . ?
Co1 N3 C19 C26 179.23(15) . . . . ?
C21 N4 C20 C19 179.73(16) . . . . ?
Co1 N4 C20 C19 0.5(2) . . . . ?
C21 N4 C20 C27 -2.3(3) . . . . ?
Co1 N4 C20 C27 178.43(16) . . . . ?
N3 C19 C20 N4 0.7(2) . . . . ?
C26 C19 C20 N4 179.97(17) . . . . ?
N3 C19 C20 C27 -177.35(18) . . . . ?
C26 C19 C20 C27 1.9(3) . . . . ?
C20 N4 C21 C22 -165.26(17) . . . . ?
Co1 N4 C21 C22 14.0(2) . . . . ?
N4 C21 C22 C23 -65.6(2) . . . . ?
C2 N1 C23 C22 -94.1(2) . . . . ?
C14 N1 C23 C22 117.82(18) . . . . ?
Co1 N1 C23 C22 -10.1(2) . . . . ?
C21 C22 C23 N1 63.6(2) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_LR051_0m
_database_code_depnum_ccdc_archive 'CCDC 2355974'
loop_
_audit_author_name
_audit_author_address
'Leobardo Rodriguez Segura'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 Co N4, F6 P'
_chemical_formula_sum            'C16 H30 Co F6 N4 P'
_chemical_formula_weight         482.34

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.7533(11)
_cell_length_b                   18.7533(11)
_cell_length_c                   20.1833(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6147.2(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5201
_cell_measurement_theta_min      2.7030
_cell_measurement_theta_max      27.2255

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            44361
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         28.710
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3544
_reflns_number_gt                1892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex4 v2022.10-1 (Bruker, 2022) '
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;
SHELXL-2019/2 (Sheldrick, 2019),
SHELXLE Rev1573 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Four crystallographically independent moities were present
in the unit cell: one cation on an inversion center, one 
cation located on a three-fold rotation axis and an inversion
center, one PF6 anion being located on an inversion center and 
a three-fold rotation axis, and one PF6 anion located on only 
an inversion center. The latter anion was also disordered. 

The four moities were divided into 4 residues. 

Within the disordered moities, all atoms closer to each 
other than 2.0 Angstroms were restrained to have similar
Uij components using the SIMU command of Shelxl. ESDs used
were 0.01 Angstrom squared.

In the Co(TIM) moiety found in RESI 2, one half of the 
ligand is symmetry independent, with the other half created 
by the insversion center. The ligand is also disordered 
by a three-fold axis, with the symmetry independent half 
molecule thus one third occupied. To overcome limitations 
of Shelxl (PART -1 either applying to both inversion and 
three-fold rotation, or to neither, preventing placement 
of H-atoms with AFIX commands and creating and incomplete 
bond and angle list), the symmetry equivalent by inversion 
of one of the nitrogen atoms (of N1_1) was added (N3_2), 
the two atoms were given each half occupancy (one sixth 
instead of one third), and the atoms were constrained 
to have exactly inversion related positions. The latter was 
accomplished by constraining the fractional atom coordinates 
along a, b and c to obey the inversion symmetry operation 
via constraining their sums to the values set by the symmetry 
operator, which was 2/3-x, 4/3-y, 1/3-z. The fractional 
coordinates along a for N1_1 and N3_3 were thus set to free 
variables, which were in turn constrained to add up to 2/3, 
along b to 4/3, and along c to 1/3: 

SUMP 0.66666666666666 0 1.0 4 1.0 7
SUMP 1.33333333333333 0 1.0 5 1.0 8
SUMP 0.33333333333333 0 1.0 6 1.0 9

The ADPs of N1_1 and N3_3 were also constrained to be identical: 

EADP_2 N1 N3

Once this was done, the one half of the ligand that is symmetry 
independent was restrained to have a similar geometry as its 
equivalent in the not disordered TIM ligand (RESI 1, SAME 
command) and H atoms were added using HFIX/AFIX commands as usual. 

In RESI 4, the PF6 anion occupied one of two positions.
The disordered F atoms were divided into PART 1 and PART 2
with a free variable of 21.0000 and -21.0000. The P-F bond 
lengths and angles were restrained to be the same as those 
in the PF6 anion found in RESI 3 using a SADI command. The
occupancies refined to 0.350(24) to 0.650(24). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+14.6598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3544
_refine_ls_number_parameters     256
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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_1 Co 0.333333 0.166667 0.166667 0.03580(16) Uani 1 2 d DS . P . .
C1_1 C 0.27641(19) 0.2259(2) 0.12363(15) 0.0452(7) Uani 1 1 d D . . . .
H1A_1 H 0.316470 0.272087 0.096653 0.068 Uiso 1 1 calc R U . . .
H1B_1 H 0.255006 0.246556 0.158438 0.068 Uiso 1 1 calc R U . . .
H1C_1 H 0.230910 0.186995 0.095493 0.068 Uiso 1 1 calc R U . . .
N1_1 N 0.23473(17) 0.10238(19) 0.21458(14) 0.0525(7) Uani 1 1 d D . . . .
N2_1 N 0.28114(17) 0.07738(19) 0.10733(15) 0.0584(8) Uani 1 1 d D . . . .
C2_1 C 0.1818(2) 0.0337(2) 0.1879(2) 0.0662(11) Uani 1 1 d D . . . .
C3_1 C 0.2103(2) 0.0173(2) 0.1265(2) 0.0750(13) Uani 1 1 d D . . . .
C4_1 C 0.3183(3) 0.0715(4) 0.0453(2) 0.0973(19) Uani 1 1 d D . . . .
H4A_1 H 0.274054 0.038934 0.012932 0.117 Uiso 1 1 calc R U . . .
H4B_1 H 0.348684 0.041795 0.053592 0.117 Uiso 1 1 calc R U . . .
C5_1 C 0.3755(3) 0.1533(4) 0.0162(2) 0.108(2) Uani 1 1 d D . . . .
H5A_1 H 0.345753 0.184107 0.010793 0.129 Uiso 1 1 calc R U . . .
H5B_1 H 0.392061 0.145075 -0.028457 0.129 Uiso 1 1 calc R U . . .
C6_1 C 0.4512(3) 0.2041(3) 0.05625(19) 0.0791(13) Uani 1 1 d D . . . .
H6A_1 H 0.478274 0.171527 0.065992 0.095 Uiso 1 1 calc R U . . .
H6B_1 H 0.490156 0.253040 0.030287 0.095 Uiso 1 1 calc R U . . .
C7_1 C 0.0972(3) -0.0252(3) 0.2141(3) 0.110(2) Uani 1 1 d D . . . .
H7A_1 H 0.080724 0.003400 0.245953 0.164 Uiso 1 1 calc R U . . .
H7B_1 H 0.097872 -0.071402 0.236202 0.164 Uiso 1 1 calc R U . . .
H7C_1 H 0.057782 -0.045989 0.177361 0.164 Uiso 1 1 calc R U . . .
C8_1 C 0.1608(3) -0.0625(3) 0.0890(4) 0.144(3) Uani 1 1 d D . . . .
H8A_1 H 0.119571 -0.059137 0.061447 0.216 Uiso 1 1 calc R U . . .
H8B_1 H 0.133129 -0.108072 0.120507 0.216 Uiso 1 1 calc R U . . .
H8C_1 H 0.197673 -0.072112 0.060692 0.216 Uiso 1 1 calc R U . . .
Co1_2 Co 0.333333 0.666667 0.166667 0.0361(2) Uani 1 6 d DS TU P . .
C1_2 C 0.333333 0.666667 0.0623(2) 0.0399(11) Uani 1 3 d DS T P A .
H1A_2 H 0.346208 0.625113 0.046159 0.060 Uiso 0.3333 1 calc R U P . .
H1B_2 H 0.374887 0.721095 0.046160 0.060 Uiso 0.3333 1 calc R U P . .
H1C_2 H 0.278905 0.653792 0.046159 0.060 Uiso 0.3333 1 calc R U P . .
N1_2 N 0.4468(6) 0.7015(7) 0.1632(5) 0.0443(18) Uani 0.1667 1 d D U P A -1
N2_2 N 0.3258(6) 0.5622(6) 0.1678(5) 0.0458(19) Uani 0.3333 1 d D U P A -1
C2_2 C 0.4667(7) 0.6449(9) 0.1643(7) 0.049(3) Uani 0.3333 1 d D U P A -1
C3_2 C 0.3957(8) 0.5626(8) 0.1697(8) 0.052(3) Uani 0.3333 1 d D U P A -1
C4_2 C 0.2486(9) 0.4844(8) 0.1713(8) 0.052(3) Uani 0.3333 1 d D U P A -1
H4A_2 H 0.236657 0.467129 0.218202 0.063 Uiso 0.3333 1 calc R U P A -1
H4B_2 H 0.255028 0.441873 0.147262 0.063 Uiso 0.3333 1 calc R U P A -1
C5_2 C 0.1771(8) 0.4882(8) 0.1427(6) 0.061(3) Uani 0.3333 1 d D U P A -1
H5A_2 H 0.128301 0.432188 0.143271 0.074 Uiso 0.3333 1 calc R U P A -1
H5B_2 H 0.189368 0.505726 0.095793 0.074 Uiso 0.3333 1 calc R U P A -1
C6_2 C 0.1560(10) 0.5456(10) 0.1782(8) 0.055(3) Uani 0.3333 1 d D U P A -1
H6A_2 H 0.103161 0.537802 0.160808 0.066 Uiso 0.3333 1 calc R U P A -1
H6B_2 H 0.148545 0.531664 0.225918 0.066 Uiso 0.3333 1 calc R U P A -1
C7_2 C 0.5528(7) 0.6591(9) 0.1590(7) 0.073(3) Uani 0.3333 1 d D U P A -1
H7A_2 H 0.557889 0.618658 0.186320 0.110 Uiso 0.3333 1 calc R U P A -1
H7B_2 H 0.592017 0.714762 0.174513 0.110 Uiso 0.3333 1 calc R U P A -1
H7C_2 H 0.564731 0.653191 0.112693 0.110 Uiso 0.3333 1 calc R U P A -1
C8_2 C 0.4017(9) 0.4863(7) 0.1797(6) 0.068(3) Uani 0.3333 1 d D U P A -1
H8A_2 H 0.381670 0.451797 0.140004 0.102 Uiso 0.3333 1 calc R U P A -1
H8B_2 H 0.368026 0.455583 0.217909 0.102 Uiso 0.3333 1 calc R U P A -1
H8C_2 H 0.459183 0.501905 0.187810 0.102 Uiso 0.3333 1 calc R U P A -1
N3_2 N 0.2198(6) 0.6318(7) 0.1701(5) 0.0443(18) Uani 0.1667 1 d . U P A -1
P1_3 P 0.000000 0.000000 0.000000 0.0781(8) Uani 1 6 d DS T P . .
F1_3 F 0.07826(17) 0.05171(18) 0.04575(16) 0.1031(9) Uani 1 1 d D . . . .
P2_4 P 0.166667 0.333333 0.333333 0.0604(3) Uani 1 2 d DS U P . .
F1_4 F 0.18262(17) 0.31256(16) 0.26036(13) 0.0952(8) Uani 1 1 d D U . . .
F2_4 F 0.1536(14) 0.4052(10) 0.3114(7) 0.086(3) Uani 0.35(2) 1 d D U P B 1
F3_4 F 0.0713(6) 0.2718(10) 0.3335(8) 0.087(4) Uani 0.35(2) 1 d D U P B 1
F2B_4 F 0.0745(5) 0.3025(9) 0.3106(7) 0.103(3) Uani 0.65(2) 1 d D U P B 2
F3B_4 F 0.1928(9) 0.4252(5) 0.3107(4) 0.097(2) Uani 0.65(2) 1 d D U P B 2


_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_1 N2_1 1.886(3) . ?
Co1_1 N2_1 1.886(3) 13 ?
Co1_1 N1_1 1.892(3) 13 ?
Co1_1 N1_1 1.892(3) . ?
Co1_1 C1_1 2.077(3) . ?
Co1_1 C1_1 2.077(3) 13 ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
N1_1 C2_1 1.286(5) . ?
N1_1 C6_1 1.469(5) 13 ?
N2_1 C3_1 1.299(5) . ?
N2_1 C4_1 1.464(5) . ?
C2_1 C3_1 1.442(6) . ?
C2_1 C7_1 1.506(5) . ?
C3_1 C8_1 1.512(5) . ?
C4_1 C5_1 1.484(7) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 C6_1 1.492(6) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
Co1_2 N1_2 1.890(9) . ?
Co1_2 N3_2 1.890(9) . ?
Co1_2 N2_2 1.893(9) . ?
Co1_2 C1_2 2.106(5) 13_565 ?
Co1_2 C1_2 2.106(5) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
N1_2 C2_2 1.290(13) . ?
N2_2 C3_2 1.307(13) . ?
N2_2 C4_2 1.455(14) . ?
C2_2 C3_2 1.453(13) . ?
C2_2 C7_2 1.503(13) . ?
C3_2 C8_2 1.503(13) . ?
C4_2 C5_2 1.495(15) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.501(14) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 N3_2 1.463(17) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
P1_3 F1_3 1.589(3) . ?
P1_3 F1_3 1.589(3) 10 ?
P1_3 F1_3 1.589(3) 12 ?
P1_3 F1_3 1.589(3) 2 ?
P1_3 F1_3 1.589(3) 11 ?
P1_3 F1_3 1.589(3) 3 ?
P2_4 F2_4 1.550(10) . ?
P2_4 F2_4 1.550(10) 16 ?
P2_4 F3_4 1.570(9) 16 ?
P2_4 F3_4 1.570(9) . ?
P2_4 F1_4 1.590(2) . ?
P2_4 F1_4 1.590(2) 16 ?
P2_4 F2B_4 1.592(6) 16 ?
P2_4 F2B_4 1.592(6) . ?
P2_4 F3B_4 1.605(7) 16 ?
P2_4 F3B_4 1.605(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Co1_1 N2_1 180.0 . 13 ?
N2_1 Co1_1 N1_1 98.58(14) . 13 ?
N2_1 Co1_1 N1_1 81.42(14) 13 13 ?
N2_1 Co1_1 N1_1 81.42(14) . . ?
N2_1 Co1_1 N1_1 98.58(14) 13 . ?
N1_1 Co1_1 N1_1 180.0 13 . ?
N2_1 Co1_1 C1_1 91.83(13) . . ?
N2_1 Co1_1 C1_1 88.17(13) 13 . ?
N1_1 Co1_1 C1_1 92.60(12) 13 . ?
N1_1 Co1_1 C1_1 87.40(12) . . ?
N2_1 Co1_1 C1_1 88.18(13) . 13 ?
N2_1 Co1_1 C1_1 91.83(13) 13 13 ?
N1_1 Co1_1 C1_1 87.40(12) 13 13 ?
N1_1 Co1_1 C1_1 92.60(12) . 13 ?
C1_1 Co1_1 C1_1 180.0 . 13 ?
Co1_1 C1_1 H1A_1 109.5 . . ?
Co1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
Co1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 N1_1 C6_1 120.3(3) . 13 ?
C2_1 N1_1 Co1_1 116.3(3) . . ?
C6_1 N1_1 Co1_1 123.4(3) 13 . ?
C3_1 N2_1 C4_1 120.5(4) . . ?
C3_1 N2_1 Co1_1 115.6(3) . . ?
C4_1 N2_1 Co1_1 123.7(3) . . ?
N1_1 C2_1 C3_1 113.0(3) . . ?
N1_1 C2_1 C7_1 126.1(4) . . ?
C3_1 C2_1 C7_1 120.8(4) . . ?
N2_1 C3_1 C2_1 113.4(3) . . ?
N2_1 C3_1 C8_1 124.4(5) . . ?
C2_1 C3_1 C8_1 122.2(4) . . ?
N2_1 C4_1 C5_1 112.7(4) . . ?
N2_1 C4_1 H4A_1 109.1 . . ?
C5_1 C4_1 H4A_1 109.1 . . ?
N2_1 C4_1 H4B_1 109.1 . . ?
C5_1 C4_1 H4B_1 109.1 . . ?
H4A_1 C4_1 H4B_1 107.8 . . ?
C4_1 C5_1 C6_1 114.3(4) . . ?
C4_1 C5_1 H5A_1 108.7 . . ?
C6_1 C5_1 H5A_1 108.7 . . ?
C4_1 C5_1 H5B_1 108.7 . . ?
C6_1 C5_1 H5B_1 108.7 . . ?
H5A_1 C5_1 H5B_1 107.6 . . ?
N1_1 C6_1 C5_1 111.5(3) 13 . ?
N1_1 C6_1 H6A_1 109.3 13 . ?
C5_1 C6_1 H6A_1 109.3 . . ?
N1_1 C6_1 H6B_1 109.3 13 . ?
C5_1 C6_1 H6B_1 109.3 . . ?
H6A_1 C6_1 H6B_1 108.0 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
N1_2 Co1_2 N3_2 180.0(7) . . ?
N1_2 Co1_2 N2_2 81.2(3) . . ?
N3_2 Co1_2 N2_2 98.8(3) . . ?
N1_2 Co1_2 C1_2 92.1(3) . 13_565 ?
N3_2 Co1_2 C1_2 87.9(3) . 13_565 ?
N2_2 Co1_2 C1_2 89.3(3) . 13_565 ?
N1_2 Co1_2 C1_2 87.9(3) . . ?
N3_2 Co1_2 C1_2 92.1(3) . . ?
N2_2 Co1_2 C1_2 90.7(3) . . ?
C1_2 Co1_2 C1_2 180.0 13_565 . ?
Co1_2 C1_2 H1A_2 109.5 . . ?
Co1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
Co1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 N1_2 Co1_2 117.0(8) . . ?
C3_2 N2_2 C4_2 119.8(10) . . ?
C3_2 N2_2 Co1_2 116.0(8) . . ?
C4_2 N2_2 Co1_2 124.1(8) . . ?
N1_2 C2_2 C3_2 112.8(11) . . ?
N1_2 C2_2 C7_2 125.4(11) . . ?
C3_2 C2_2 C7_2 121.8(12) . . ?
N2_2 C3_2 C2_2 112.8(11) . . ?
N2_2 C3_2 C8_2 123.3(11) . . ?
C2_2 C3_2 C8_2 123.8(12) . . ?
N2_2 C4_2 C5_2 113.6(11) . . ?
N2_2 C4_2 H4A_2 108.8 . . ?
C5_2 C4_2 H4A_2 108.8 . . ?
N2_2 C4_2 H4B_2 108.8 . . ?
C5_2 C4_2 H4B_2 108.8 . . ?
H4A_2 C4_2 H4B_2 107.7 . . ?
C4_2 C5_2 C6_2 114.5(11) . . ?
C4_2 C5_2 H5A_2 108.6 . . ?
C6_2 C5_2 H5A_2 108.6 . . ?
C4_2 C5_2 H5B_2 108.6 . . ?
C6_2 C5_2 H5B_2 108.6 . . ?
H5A_2 C5_2 H5B_2 107.6 . . ?
N3_2 C6_2 C5_2 112.1(11) . . ?
N3_2 C6_2 H6A_2 109.2 . . ?
C5_2 C6_2 H6A_2 109.2 . . ?
N3_2 C6_2 H6B_2 109.2 . . ?
C5_2 C6_2 H6B_2 109.2 . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 N3_2 Co1_2 123.0(8) . . ?
F1_3 P1_3 F1_3 180.0 . 10 ?
F1_3 P1_3 F1_3 90.39(17) . 12 ?
F1_3 P1_3 F1_3 89.61(17) 10 12 ?
F1_3 P1_3 F1_3 89.61(17) . 2 ?
F1_3 P1_3 F1_3 90.39(17) 10 2 ?
F1_3 P1_3 F1_3 90.39(17) 12 2 ?
F1_3 P1_3 F1_3 90.39(17) . 11 ?
F1_3 P1_3 F1_3 89.61(17) 10 11 ?
F1_3 P1_3 F1_3 89.61(17) 12 11 ?
F1_3 P1_3 F1_3 180.0(2) 2 11 ?
F1_3 P1_3 F1_3 89.61(17) . 3 ?
F1_3 P1_3 F1_3 90.39(17) 10 3 ?
F1_3 P1_3 F1_3 180.0(3) 12 3 ?
F1_3 P1_3 F1_3 89.61(17) 2 3 ?
F1_3 P1_3 F1_3 90.39(17) 11 3 ?
F2_4 P2_4 F2_4 180.0(4) . 16 ?
F2_4 P2_4 F3_4 88.7(6) . 16 ?
F2_4 P2_4 F3_4 91.3(6) 16 16 ?
F2_4 P2_4 F3_4 91.3(6) . . ?
F2_4 P2_4 F3_4 88.7(6) 16 . ?
F3_4 P2_4 F3_4 180.0 16 . ?
F2_4 P2_4 F1_4 94.5(5) . . ?
F2_4 P2_4 F1_4 85.5(5) 16 . ?
F3_4 P2_4 F1_4 83.9(5) 16 . ?
F3_4 P2_4 F1_4 96.1(5) . . ?
F2_4 P2_4 F1_4 85.5(5) . 16 ?
F2_4 P2_4 F1_4 94.5(5) 16 16 ?
F3_4 P2_4 F1_4 96.1(5) 16 16 ?
F3_4 P2_4 F1_4 83.9(5) . 16 ?
F1_4 P2_4 F1_4 180.0 . 16 ?
F2_4 P2_4 F2B_4 112.4(6) . 16 ?
F2_4 P2_4 F2B_4 67.6(6) 16 16 ?
F3_4 P2_4 F2B_4 26.2(4) 16 16 ?
F3_4 P2_4 F2B_4 153.8(4) . 16 ?
F1_4 P2_4 F2B_4 93.0(4) . 16 ?
F1_4 P2_4 F2B_4 87.0(4) 16 16 ?
F1_4 P2_4 F2B_4 87.0(4) . . ?
F1_4 P2_4 F2B_4 93.0(4) 16 . ?
F2B_4 P2_4 F2B_4 180.0 16 . ?
F2_4 P2_4 F3B_4 156.8(6) . 16 ?
F2_4 P2_4 F3B_4 23.2(6) 16 16 ?
F3_4 P2_4 F3B_4 114.5(5) 16 16 ?
F3_4 P2_4 F3B_4 65.5(5) . 16 ?
F1_4 P2_4 F3B_4 89.7(3) . 16 ?
F1_4 P2_4 F3B_4 90.3(3) 16 16 ?
F2B_4 P2_4 F3B_4 90.1(4) 16 16 ?
F2B_4 P2_4 F3B_4 89.9(4) . 16 ?
F1_4 P2_4 F3B_4 90.3(3) . . ?
F1_4 P2_4 F3B_4 89.7(3) 16 . ?
F2B_4 P2_4 F3B_4 89.9(4) 16 . ?
F2B_4 P2_4 F3B_4 90.1(4) . . ?
F3B_4 P2_4 F3B_4 180.0 16 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2_1 Co1_1 N1_1 C2_1 0.0(3) . . . . ?
N2_1 Co1_1 N1_1 C2_1 180.0(3) 13 . . . ?
C1_1 Co1_1 N1_1 C2_1 92.2(3) . . . . ?
C1_1 Co1_1 N1_1 C2_1 -87.8(3) 13 . . . ?
N2_1 Co1_1 N1_1 C6_1 -176.8(3) . . . 13 ?
N2_1 Co1_1 N1_1 C6_1 3.2(3) 13 . . 13 ?
C1_1 Co1_1 N1_1 C6_1 -84.5(3) . . . 13 ?
C1_1 Co1_1 N1_1 C6_1 95.5(3) 13 . . 13 ?
N1_1 Co1_1 N2_1 C3_1 177.2(3) 13 . . . ?
N1_1 Co1_1 N2_1 C3_1 -2.8(3) . . . . ?
C1_1 Co1_1 N2_1 C3_1 -89.9(3) . . . . ?
C1_1 Co1_1 N2_1 C3_1 90.1(3) 13 . . . ?
N1_1 Co1_1 N2_1 C4_1 1.0(3) 13 . . . ?
N1_1 Co1_1 N2_1 C4_1 -179.0(3) . . . . ?
C1_1 Co1_1 N2_1 C4_1 93.9(3) . . . . ?
C1_1 Co1_1 N2_1 C4_1 -86.1(3) 13 . . . ?
C6_1 N1_1 C2_1 C3_1 179.4(3) 13 . . . ?
Co1_1 N1_1 C2_1 C3_1 2.5(4) . . . . ?
C6_1 N1_1 C2_1 C7_1 0.9(6) 13 . . . ?
Co1_1 N1_1 C2_1 C7_1 -175.9(3) . . . . ?
C4_1 N2_1 C3_1 C2_1 -178.8(4) . . . . ?
Co1_1 N2_1 C3_1 C2_1 4.8(4) . . . . ?
C4_1 N2_1 C3_1 C8_1 0.8(6) . . . . ?
Co1_1 N2_1 C3_1 C8_1 -175.6(4) . . . . ?
N1_1 C2_1 C3_1 N2_1 -4.8(5) . . . . ?
C7_1 C2_1 C3_1 N2_1 173.8(3) . . . . ?
N1_1 C2_1 C3_1 C8_1 175.6(4) . . . . ?
C7_1 C2_1 C3_1 C8_1 -5.8(6) . . . . ?
C3_1 N2_1 C4_1 C5_1 154.2(4) . . . . ?
Co1_1 N2_1 C4_1 C5_1 -29.7(5) . . . . ?
N2_1 C4_1 C5_1 C6_1 66.6(5) . . . . ?
C4_1 C5_1 C6_1 N1_1 -68.5(5) . . . 13 ?
N2_2 Co1_2 N1_2 C2_2 -1.2(10) . . . . ?
C1_2 Co1_2 N1_2 C2_2 87.8(9) 13_565 . . . ?
C1_2 Co1_2 N1_2 C2_2 -92.2(9) . . . . ?
N1_2 Co1_2 N2_2 C3_2 3.8(10) . . . . ?
N3_2 Co1_2 N2_2 C3_2 -176.2(10) . . . . ?
C1_2 Co1_2 N2_2 C3_2 -88.4(10) 13_565 . . . ?
C1_2 Co1_2 N2_2 C3_2 91.6(10) . . . . ?
N1_2 Co1_2 N2_2 C4_2 179.4(10) . . . . ?
N3_2 Co1_2 N2_2 C4_2 -0.6(10) . . . . ?
C1_2 Co1_2 N2_2 C4_2 87.1(10) 13_565 . . . ?
C1_2 Co1_2 N2_2 C4_2 -92.9(10) . . . . ?
Co1_2 N1_2 C2_2 C3_2 -1.4(15) . . . . ?
Co1_2 N1_2 C2_2 C7_2 177.1(10) . . . . ?
C4_2 N2_2 C3_2 C2_2 178.8(10) . . . . ?
Co1_2 N2_2 C3_2 C2_2 -5.5(16) . . . . ?
C4_2 N2_2 C3_2 C8_2 -4(2) . . . . ?
Co1_2 N2_2 C3_2 C8_2 171.8(10) . . . . ?
N1_2 C2_2 C3_2 N2_2 4.5(18) . . . . ?
C7_2 C2_2 C3_2 N2_2 -174.1(12) . . . . ?
N1_2 C2_2 C3_2 C8_2 -172.9(12) . . . . ?
C7_2 C2_2 C3_2 C8_2 9(2) . . . . ?
C3_2 N2_2 C4_2 C5_2 -157.3(10) . . . . ?
Co1_2 N2_2 C4_2 C5_2 27.3(16) . . . . ?
N2_2 C4_2 C5_2 C6_2 -63.3(16) . . . . ?
C4_2 C5_2 C6_2 N3_2 67.8(16) . . . . ?
C5_2 C6_2 N3_2 Co1_2 -35.9(16) . . . . ?
N2_2 Co1_2 N3_2 C6_2 5.2(10) . . . . ?
C1_2 Co1_2 N3_2 C6_2 -83.8(10) 13_565 . . . ?
C1_2 Co1_2 N3_2 C6_2 96.2(10) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_LR027_0m_a_xle
_database_code_depnum_ccdc_archive 'CCDC 2355973'
loop_
_audit_author_name
_audit_author_address
'Leobardo Rodriguez Segura'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H27 Cl0.08 Co I0.92 N4, F6 P'
_chemical_formula_sum            'C15 H27 Cl0.08 Co F6 I0.92 N4 P'
_chemical_formula_weight         586.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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.
;

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

_cell_length_a                   15.4579(7)
_cell_length_b                   15.4579(7)
_cell_length_c                   17.5114(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4184.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9537
_cell_measurement_theta_min      2.8801
_cell_measurement_theta_max      33.0857

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             2329
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.323
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            163274
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         33.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8001
_reflns_number_gt                7160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;

_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2001)'
_refine_special_details          
;
The structure was solved as being P -4 21 c which allows for the
possibility for inversion twinning. Refinement as a 2-component 
inversion twin resulted in a roughly 99:1 twin ratio (BASF value
of 0.016(21)).

The hexafluorophosphate moiety centered around P3 is disordered
around a two-fold axis and a mirror plane resulting in four symmetry
equivalent PF6 moieties upon placing all of the atoms in moiety in a
Part -1. All PF6 P-F bond distances were restrained to be similar to 
each other (SADI restraint of Shelxl). The bond angles in the P3 
moiety were also restrained to be similar to each other using the SADI 
restraint to best model an octahedral geometry for the PF6. ADPs of 
the PF6 atoms around P3 were restrained to have similar Uij components 
(SIMU command of Shelxl) for atoms closer to each other than 2.0 Angstroms. 
ESDs used were 0.01 Angstrom squared. The P3 atom was refined to behave 
approximately isotropic with an ESD of 0.001 Angstrom squared. 

Within the cation, the coordination site trans to the methyl ligand 
can be occupied by either an iodide or a chloride. The two possible
halide ligands were separated into Part 1 and Part 2. ADPs of the atoms
were restrained to have identical Uij components (SIMU command of Shelxl).
ESDs were 0.01 Angstrom squared. Subject to these condistions the occupancy
ratio for the I:Cl anions refined to 0.921(2) to 0.079(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+4.0922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.016(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8001
_refine_ls_number_parameters     311
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.75068(2) 0.81818(2) 0.75224(2) 0.02524(6) Uani 0.922(2) 1 d . . P A 1
Cl1 Cl 0.7406(10) 0.7989(10) 0.7614(11) 0.02524(6) Uani 0.078(2) 1 d . . P A 2
Co1 Co 0.74732(3) 0.67128(2) 0.66792(2) 0.01755(8) Uani 1 1 d . . . . .
P1 P 1.000000 0.500000 0.47078(7) 0.0234(2) Uani 1 2 d DS T P . .
F1 F 1.0553(2) 0.54725(19) 0.53498(16) 0.0555(8) Uani 1 1 d D . . . .
F2 F 0.93156(18) 0.57778(17) 0.47034(14) 0.0422(6) Uani 1 1 d D . . . .
F3 F 0.94536(16) 0.45302(18) 0.40529(15) 0.0446(6) Uani 1 1 d D . . . .
P2 P 0.500000 0.500000 0.500000 0.0210(3) Uani 1 4 d DS T P . .
F4 F 0.500000 0.500000 0.40879(18) 0.0416(9) Uani 1 2 d DS T P . .
F5 F 0.56075(17) 0.58413(15) 0.49944(15) 0.0369(5) Uani 1 1 d D . . . .
P3 P 0.4971(9) 0.5066(8) 0.9898(2) 0.0225(14) Uani 0.25 1 d D U P B -1
F6 F 0.4319(11) 0.4283(11) 0.9830(13) 0.047(6) Uani 0.25 1 d D U P B -1
F7 F 0.5624(12) 0.5843(11) 0.9968(13) 0.064(7) Uani 0.25 1 d D U P B -1
F8 F 0.5654(10) 0.4552(11) 0.9393(8) 0.057(5) Uani 0.25 1 d D U P B -1
F9 F 0.4568(9) 0.5472(13) 0.9150(6) 0.042(4) Uani 0.25 1 d D U P B -1
F10 F 0.5375(11) 0.4645(12) 1.0645(7) 0.078(6) Uani 0.25 1 d D U P B -1
F11 F 0.4299(11) 0.5574(11) 1.0405(8) 0.051(5) Uani 0.25 1 d D U P B -1
N1 N 0.64869(17) 0.71403(17) 0.61296(15) 0.0218(5) Uani 1 1 d . . . . .
N2 N 0.65830(16) 0.62419(17) 0.73183(14) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.84647(17) 0.62639(17) 0.72027(16) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.83506(17) 0.71830(17) 0.60343(16) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.57453(19) 0.6975(2) 0.64316(19) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.5797(2) 0.6432(2) 0.71190(18) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.6756(2) 0.5679(3) 0.7974(2) 0.0311(7) Uani 1 1 d . . . . .
H3A H 0.674789 0.506864 0.780231 0.037 Uiso 1 1 calc R U . . .
H3B H 0.628875 0.575319 0.835491 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7621(2) 0.5869(2) 0.83507(19) 0.0317(7) Uani 1 1 d . . . . .
H4A H 0.763263 0.648604 0.850057 0.038 Uiso 1 1 calc R U . . .
H4B H 0.766363 0.552056 0.882374 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8404(2) 0.5685(2) 0.7864(2) 0.0293(7) Uani 1 1 d . . . . .
H5A H 0.893141 0.574808 0.817937 0.035 Uiso 1 1 calc R U . . .
H5B H 0.837759 0.507861 0.768256 0.035 Uiso 1 1 calc R U . . .
C6 C 0.92046(19) 0.6454(2) 0.6904(2) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.9142(2) 0.7021(2) 0.6224(2) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.8166(3) 0.7746(2) 0.5380(2) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.865394 0.771671 0.501446 0.042 Uiso 1 1 calc R U . . .
H8B H 0.811517 0.835154 0.555832 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7338(2) 0.7487(3) 0.4976(2) 0.0364(8) Uani 1 1 d . . . . .
H9A H 0.730086 0.780402 0.448620 0.044 Uiso 1 1 calc R U . . .
H9B H 0.736377 0.686130 0.485724 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6535(2) 0.7663(2) 0.5430(2) 0.0322(8) Uani 1 1 d . . . . .
H10A H 0.651941 0.828321 0.556904 0.039 Uiso 1 1 calc R U . . .
H10B H 0.602277 0.753926 0.510925 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4888(2) 0.7298(2) 0.6140(2) 0.0303(7) Uani 1 1 d . . . . .
H11A H 0.445274 0.724667 0.654435 0.045 Uiso 1 1 calc R U . . .
H11B H 0.471071 0.695216 0.569833 0.045 Uiso 1 1 calc R U . . .
H11C H 0.494367 0.790579 0.598860 0.045 Uiso 1 1 calc R U . . .
C12 C 0.49817(18) 0.6145(3) 0.7500(3) 0.0322(7) Uani 1 1 d . . . . .
H12A H 0.464511 0.665277 0.765466 0.048 Uiso 1 1 calc R U . . .
H12B H 0.512417 0.579890 0.795169 0.048 Uiso 1 1 calc R U . . .
H12C H 0.464099 0.579463 0.714345 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0081(2) 0.6167(3) 0.7173(2) 0.0351(9) Uani 1 1 d . . . . .
H13A H 1.036505 0.583269 0.676945 0.053 Uiso 1 1 calc R U . . .
H13B H 1.001665 0.580590 0.762970 0.053 Uiso 1 1 calc R U . . .
H13C H 1.043270 0.667561 0.729667 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9929(2) 0.7373(3) 0.5833(2) 0.0344(8) Uani 1 1 d . . . . .
H14A H 0.999232 0.709898 0.533152 0.052 Uiso 1 1 calc R U . . .
H14B H 1.044187 0.725115 0.614371 0.052 Uiso 1 1 calc R U . . .
H14C H 0.986736 0.799990 0.576803 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7457(2) 0.55975(18) 0.60902(17) 0.0238(5) Uani 1 1 d . . . . .
H15A H 0.694651 0.558398 0.575803 0.036 Uiso 1 1 calc R U . . .
H15B H 0.743394 0.510970 0.644707 0.036 Uiso 1 1 calc R U . . .
H15C H 0.798114 0.555491 0.577819 0.036 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
I1 Co1 2.7090(5) . ?
Cl1 Co1 2.566(16) . ?
Co1 N4 1.909(3) . ?
Co1 N3 1.916(3) . ?
Co1 N2 1.917(3) . ?
Co1 N1 1.920(3) . ?
Co1 C15 2.009(3) . ?
P1 F1 1.590(3) 2_765 ?
P1 F1 1.590(3) . ?
P1 F3 1.599(2) . ?
P1 F3 1.599(2) 2_765 ?
P1 F2 1.601(2) . ?
P1 F2 1.601(2) 2_765 ?
P2 F4 1.597(3) 3_566 ?
P2 F4 1.597(3) . ?
P2 F5 1.604(2) . ?
P2 F5 1.604(2) 2_665 ?
P2 F5 1.604(2) 4_656 ?
P2 F5 1.604(2) 3_566 ?
P3 F7 1.574(15) . ?
P3 F11 1.576(14) . ?
P3 F6 1.579(15) . ?
P3 F9 1.580(12) . ?
P3 F10 1.588(12) . ?
P3 F8 1.589(13) . ?
N1 C1 1.288(4) . ?
N1 C10 1.469(4) . ?
N2 C2 1.298(4) . ?
N2 C3 1.465(4) . ?
N3 C6 1.292(4) . ?
N3 C5 1.467(4) . ?
N4 C7 1.292(4) . ?
N4 C8 1.467(4) . ?
C1 C2 1.469(5) . ?
C1 C11 1.505(4) . ?
C2 C12 1.493(4) . ?
C3 C4 1.520(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.507(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.482(5) . ?
C6 C13 1.501(5) . ?
C7 C14 1.498(4) . ?
C8 C9 1.516(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.498(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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
N4 Co1 N3 81.52(12) . . ?
N4 Co1 N2 179.38(12) . . ?
N3 Co1 N2 99.05(10) . . ?
N4 Co1 N1 97.85(12) . . ?
N3 Co1 N1 178.30(12) . . ?
N2 Co1 N1 81.57(11) . . ?
N4 Co1 C15 91.84(13) . . ?
N3 Co1 C15 86.85(12) . . ?
N2 Co1 C15 87.98(12) . . ?
N1 Co1 C15 91.59(12) . . ?
N4 Co1 Cl1 96.5(4) . . ?
N3 Co1 Cl1 90.3(4) . . ?
N2 Co1 Cl1 83.7(4) . . ?
N1 Co1 Cl1 91.3(4) . . ?
C15 Co1 Cl1 170.7(4) . . ?
N4 Co1 I1 89.41(8) . . ?
N3 Co1 I1 91.58(8) . . ?
N2 Co1 I1 90.80(8) . . ?
N1 Co1 I1 90.00(8) . . ?
C15 Co1 I1 177.83(9) . . ?
F1 P1 F1 90.0(3) 2_765 . ?
F1 P1 F3 90.82(15) 2_765 . ?
F1 P1 F3 179.14(17) . . ?
F1 P1 F3 179.14(17) 2_765 2_765 ?
F1 P1 F3 90.82(15) . 2_765 ?
F3 P1 F3 88.3(2) . 2_765 ?
F1 P1 F2 89.59(15) 2_765 . ?
F1 P1 F2 90.80(15) . . ?
F3 P1 F2 89.35(15) . . ?
F3 P1 F2 90.26(15) 2_765 . ?
F1 P1 F2 90.80(15) 2_765 2_765 ?
F1 P1 F2 89.59(15) . 2_765 ?
F3 P1 F2 90.26(15) . 2_765 ?
F3 P1 F2 89.35(15) 2_765 2_765 ?
F2 P1 F2 179.4(2) . 2_765 ?
F4 P2 F4 180.0 3_566 . ?
F4 P2 F5 90.35(9) 3_566 . ?
F4 P2 F5 89.65(9) . . ?
F4 P2 F5 90.35(9) 3_566 2_665 ?
F4 P2 F5 89.65(9) . 2_665 ?
F5 P2 F5 179.30(18) . 2_665 ?
F4 P2 F5 89.65(9) 3_566 4_656 ?
F4 P2 F5 90.35(9) . 4_656 ?
F5 P2 F5 90.004(2) . 4_656 ?
F5 P2 F5 90.002(2) 2_665 4_656 ?
F4 P2 F5 89.65(9) 3_566 3_566 ?
F4 P2 F5 90.35(9) . 3_566 ?
F5 P2 F5 90.000(2) . 3_566 ?
F5 P2 F5 90.002(1) 2_665 3_566 ?
F5 P2 F5 179.29(18) 4_656 3_566 ?
F7 P3 F11 89.9(9) . . ?
F7 P3 F6 179.8(13) . . ?
F11 P3 F6 90.3(10) . . ?
F7 P3 F9 90.8(9) . . ?
F11 P3 F9 90.5(8) . . ?
F6 P3 F9 89.4(9) . . ?
F7 P3 F10 89.8(9) . . ?
F11 P3 F10 90.0(8) . . ?
F6 P3 F10 90.0(9) . . ?
F9 P3 F10 179.2(10) . . ?
F7 P3 F8 89.9(9) . . ?
F11 P3 F8 179.5(10) . . ?
F6 P3 F8 89.9(8) . . ?
F9 P3 F8 89.9(7) . . ?
F10 P3 F8 89.5(8) . . ?
C1 N1 C10 119.8(3) . . ?
C1 N1 Co1 115.6(2) . . ?
C10 N1 Co1 124.5(2) . . ?
C2 N2 C3 121.1(3) . . ?
C2 N2 Co1 115.4(2) . . ?
C3 N2 Co1 123.5(2) . . ?
C6 N3 C5 121.0(3) . . ?
C6 N3 Co1 115.6(2) . . ?
C5 N3 Co1 123.2(2) . . ?
C7 N4 C8 120.0(3) . . ?
C7 N4 Co1 116.6(2) . . ?
C8 N4 Co1 123.4(2) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 C11 125.3(3) . . ?
C2 C1 C11 121.0(3) . . ?
N2 C2 C1 113.6(3) . . ?
N2 C2 C12 127.0(3) . . ?
C1 C2 C12 119.3(3) . . ?
N2 C3 C4 112.7(3) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 115.1(3) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C4 112.5(3) . . ?
N3 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N3 C6 C7 113.7(3) . . ?
N3 C6 C13 127.2(3) . . ?
C7 C6 C13 119.1(3) . . ?
N4 C7 C6 112.5(3) . . ?
N4 C7 C14 125.5(3) . . ?
C6 C7 C14 121.9(3) . . ?
N4 C8 C9 111.8(3) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C9 112.6(3) . . ?
N1 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Co1 C15 H15A 109.5 . . ?
Co1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Co1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C10 N1 C1 C2 178.9(3) . . . . ?
Co1 N1 C1 C2 -4.1(4) . . . . ?
C10 N1 C1 C11 -1.9(5) . . . . ?
Co1 N1 C1 C11 175.1(3) . . . . ?
C3 N2 C2 C1 -177.7(3) . . . . ?
Co1 N2 C2 C1 0.3(3) . . . . ?
C3 N2 C2 C12 1.0(5) . . . . ?
Co1 N2 C2 C12 178.9(3) . . . . ?
N1 C1 C2 N2 2.5(4) . . . . ?
C11 C1 C2 N2 -176.8(3) . . . . ?
N1 C1 C2 C12 -176.2(3) . . . . ?
C11 C1 C2 C12 4.5(5) . . . . ?
C2 N2 C3 C4 -152.0(3) . . . . ?
Co1 N2 C3 C4 30.3(4) . . . . ?
N2 C3 C4 C5 -65.3(4) . . . . ?
C6 N3 C5 C4 152.1(3) . . . . ?
Co1 N3 C5 C4 -32.8(4) . . . . ?
C3 C4 C5 N3 66.7(4) . . . . ?
C5 N3 C6 C7 177.9(3) . . . . ?
Co1 N3 C6 C7 2.5(4) . . . . ?
C5 N3 C6 C13 -2.4(5) . . . . ?
Co1 N3 C6 C13 -177.7(3) . . . . ?
C8 N4 C7 C6 179.1(3) . . . . ?
Co1 N4 C7 C6 2.6(4) . . . . ?
C8 N4 C7 C14 0.9(5) . . . . ?
Co1 N4 C7 C14 -175.6(3) . . . . ?
N3 C6 C7 N4 -3.4(4) . . . . ?
C13 C6 C7 N4 176.9(3) . . . . ?
N3 C6 C7 C14 174.9(3) . . . . ?
C13 C6 C7 C14 -4.8(5) . . . . ?
C7 N4 C8 C9 148.0(3) . . . . ?
Co1 N4 C8 C9 -35.8(4) . . . . ?
N4 C8 C9 C10 69.6(4) . . . . ?
C1 N1 C10 C9 -155.3(3) . . . . ?
Co1 N1 C10 C9 27.9(4) . . . . ?
C8 C9 C10 N1 -65.1(4) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.076

