# 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 2021

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2050390'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H33 Co N2 Si'
_chemical_formula_sum            'C38 H66 Co2 N4 Si2'
_chemical_formula_weight         752.98

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'
Si Si 0.0817 0.0704 '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/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                   9.8048(9)
_cell_length_b                   32.731(3)
_cell_length_c                   13.1870(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.4740(13)
_cell_angle_gamma                90
_cell_volume                     4078.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.96

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8161
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         26.184
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8161
_reflns_number_gt                7309
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+2.3267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8161
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.82231(3) 0.23251(2) 0.20797(2) 0.01915(8) Uani 1 1 d . . . . .
Co2 Co 0.56930(3) -0.03274(2) 0.29732(2) 0.02089(8) Uani 1 1 d . . . . .
Si1 Si 0.48171(6) 0.26639(2) 0.14587(4) 0.02454(13) Uani 1 1 d . . . . .
Si2 Si 0.21179(6) -0.03857(2) 0.21297(5) 0.03140(15) Uani 1 1 d . . . . .
N1 N 0.76369(17) 0.14767(5) 0.25531(13) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.90625(18) 0.15004(5) 0.15790(13) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.66284(17) -0.10698(5) 0.20965(13) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.76770(17) -0.09996(5) 0.37344(13) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.83255(19) 0.17478(6) 0.20741(14) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.7944(2) 0.10777(6) 0.23561(17) 0.0278(5) Uani 1 1 d . . . . .
H2A H 0.758574 0.083862 0.260333 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8840(2) 0.10920(6) 0.17514(17) 0.0277(5) Uani 1 1 d . . . . .
H3A H 0.924619 0.086518 0.148989 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6758(2) 0.15954(7) 0.32493(17) 0.0279(5) Uani 1 1 d . . . . .
H4A H 0.667298 0.189991 0.323325 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7477(3) 0.14676(9) 0.43700(19) 0.0447(6) Uani 1 1 d . . . . .
H5A H 0.844517 0.157514 0.457444 0.067 Uiso 1 1 calc R U . . .
H5B H 0.750444 0.116872 0.441583 0.067 Uiso 1 1 calc R U . . .
H5C H 0.694739 0.157632 0.484375 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5280(2) 0.14165(7) 0.2865(2) 0.0410(6) Uani 1 1 d . . . . .
H6A H 0.484861 0.150728 0.214272 0.061 Uiso 1 1 calc R U . . .
H6B H 0.470123 0.150928 0.332244 0.061 Uiso 1 1 calc R U . . .
H6C H 0.533755 0.111757 0.288339 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0032(2) 0.16474(7) 0.09775(17) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.987468 0.194742 0.085856 0.033 Uiso 1 1 calc R U . . .
C8 C 1.1562(2) 0.15825(8) 0.16049(19) 0.0391(6) Uani 1 1 d . . . . .
H8A H 1.173299 0.172441 0.228170 0.059 Uiso 1 1 calc R U . . .
H8B H 1.219658 0.169174 0.120926 0.059 Uiso 1 1 calc R U . . .
H8C H 1.174110 0.128974 0.172768 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9724(3) 0.14400(7) -0.00860(17) 0.0339(5) Uani 1 1 d . . . . .
H9A H 0.871030 0.145943 -0.043572 0.051 Uiso 1 1 calc R U . . .
H9B H 1.000022 0.115185 0.000871 0.051 Uiso 1 1 calc R U . . .
H9C H 1.026291 0.157455 -0.051931 0.051 Uiso 1 1 calc R U . . .
C11 C 1.0059(2) 0.26782(7) 0.2283(2) 0.0356(5) Uani 1 1 d . . . . .
H11A H 1.068336 0.269249 0.179543 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0191(2) 0.24050(7) 0.31265(19) 0.0367(5) Uani 1 1 d . . . . .
H12A H 1.093520 0.218951 0.334340 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9137(2) 0.24994(7) 0.36550(18) 0.0352(5) Uani 1 1 d . . . . .
H13A H 0.900121 0.236082 0.429683 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8334(2) 0.28220(7) 0.31114(18) 0.0325(5) Uani 1 1 d . . . . .
H14A H 0.751117 0.295424 0.329437 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8884(2) 0.29317(7) 0.22633(19) 0.0335(5) Uani 1 1 d . . . . .
H15A H 0.852574 0.315751 0.175078 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6164(2) 0.23000(6) 0.12633(15) 0.0217(4) Uani 1 1 d . . . . .
H21A H 0.580207 0.201310 0.122027 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7088(2) 0.23557(6) 0.05952(15) 0.0240(4) Uani 1 1 d . . . . .
H22A H 0.704860 0.262478 0.024555 0.029 Uiso 1 1 calc R U . . .
H22B H 0.717352 0.212283 0.013731 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3146(3) 0.25788(9) 0.0394(2) 0.0448(6) Uani 1 1 d . . . . .
H23A H 0.331088 0.264070 -0.029065 0.067 Uiso 1 1 calc R U . . .
H23B H 0.240094 0.275798 0.051010 0.067 Uiso 1 1 calc R U . . .
H23C H 0.285079 0.229313 0.040538 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5256(3) 0.32165(7) 0.1356(2) 0.0408(6) Uani 1 1 d . . . . .
H24A H 0.535811 0.327256 0.065001 0.061 Uiso 1 1 calc R U . . .
H24B H 0.614488 0.328038 0.188057 0.061 Uiso 1 1 calc R U . . .
H24C H 0.449392 0.338575 0.148374 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4401(2) 0.25631(7) 0.27396(17) 0.0299(5) Uani 1 1 d . . . . .
H25A H 0.412481 0.227647 0.276865 0.045 Uiso 1 1 calc R U . . .
H25B H 0.362082 0.274021 0.280095 0.045 Uiso 1 1 calc R U . . .
H25C H 0.523863 0.261979 0.332065 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6676(2) -0.08225(6) 0.29352(15) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.7593(2) -0.13863(6) 0.23688(17) 0.0262(4) Uani 1 1 d . . . . .
H32A H 0.775838 -0.159513 0.191555 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8245(2) -0.13426(6) 0.33878(17) 0.0271(4) Uani 1 1 d . . . . .
H33A H 0.896354 -0.151434 0.379846 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5697(2) -0.10046(7) 0.10336(16) 0.0270(4) Uani 1 1 d . . . . .
H34A H 0.508365 -0.076307 0.106212 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6560(3) -0.09064(9) 0.02674(19) 0.0435(6) Uani 1 1 d . . . . .
H35A H 0.714339 -0.066427 0.051141 0.065 Uiso 1 1 calc R U . . .
H35B H 0.592267 -0.085276 -0.042982 0.065 Uiso 1 1 calc R U . . .
H35C H 0.717337 -0.113875 0.022530 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4732(3) -0.13725(8) 0.06787(19) 0.0411(6) Uani 1 1 d . . . . .
H36A H 0.422364 -0.143326 0.120796 0.062 Uiso 1 1 calc R U . . .
H36B H 0.530260 -0.160955 0.059524 0.062 Uiso 1 1 calc R U . . .
H36C H 0.404928 -0.131088 0.000509 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8125(2) -0.08371(6) 0.48148(16) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.743027 -0.062185 0.488249 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8100(3) -0.11695(8) 0.56122(18) 0.0418(6) Uani 1 1 d . . . . .
H38A H 0.716310 -0.129762 0.544018 0.063 Uiso 1 1 calc R U . . .
H38B H 0.830532 -0.104958 0.631778 0.063 Uiso 1 1 calc R U . . .
H38C H 0.881689 -0.137607 0.559362 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9570(2) -0.06370(7) 0.50166(19) 0.0346(5) Uani 1 1 d . . . . .
H39A H 0.951948 -0.040788 0.452966 0.052 Uiso 1 1 calc R U . . .
H39B H 1.025952 -0.083768 0.490783 0.052 Uiso 1 1 calc R U . . .
H39C H 0.986411 -0.053652 0.574249 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5537(3) 0.02904(6) 0.33205(18) 0.0310(5) Uani 1 1 d . . . . .
H41A H 0.495004 0.040643 0.376551 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6956(2) 0.01650(6) 0.36823(19) 0.0331(5) Uani 1 1 d . . . . .
H42A H 0.755963 0.017772 0.442405 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7369(3) 0.00205(7) 0.2804(2) 0.0367(5) Uani 1 1 d . . . . .
H43A H 0.832918 -0.008618 0.281708 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6224(3) 0.00739(7) 0.18827(19) 0.0365(6) Uani 1 1 d . . . . .
H44A H 0.622883 0.000853 0.114287 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5094(3) 0.02377(6) 0.22163(18) 0.0331(5) Uani 1 1 d . . . . .
H45A H 0.413693 0.030611 0.175125 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3835(2) -0.06178(6) 0.27924(16) 0.0251(4) Uani 1 1 d . . . . .
H51A H 0.388917 -0.090877 0.257481 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4556(2) -0.05576(7) 0.38772(17) 0.0280(5) Uani 1 1 d . . . . .
H52A H 0.493682 -0.080490 0.428796 0.034 Uiso 1 1 calc R U . . .
H52B H 0.412874 -0.035922 0.426951 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1783(3) 0.01183(9) 0.2704(2) 0.0512(7) Uani 1 1 d . . . . .
H53A H 0.201688 0.009613 0.347185 0.077 Uiso 1 1 calc R U . . .
H53B H 0.078278 0.019195 0.243069 0.077 Uiso 1 1 calc R U . . .
H53C H 0.237340 0.032946 0.250716 0.077 Uiso 1 1 calc R U . . .
C54 C 0.0702(3) -0.07393(9) 0.2310(2) 0.0499(7) Uani 1 1 d . . . . .
H54A H 0.086523 -0.101343 0.206747 0.075 Uiso 1 1 calc R U . . .
H54B H -0.022370 -0.063950 0.190127 0.075 Uiso 1 1 calc R U . . .
H54C H 0.072295 -0.075032 0.305702 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1926(3) -0.03295(9) 0.0683(2) 0.0468(6) Uani 1 1 d . . . . .
H55A H 0.220819 -0.058454 0.040620 0.070 Uiso 1 1 calc R U . . .
H55B H 0.253148 -0.010612 0.056528 0.070 Uiso 1 1 calc R U . . .
H55C H 0.093714 -0.026848 0.032078 0.070 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 C1 1.892(2) . ?
Co1 C22 1.980(2) . ?
Co1 C21 2.0204(19) . ?
Co1 C12 2.068(2) . ?
Co1 C15 2.082(2) . ?
Co1 C11 2.096(2) . ?
Co1 C14 2.105(2) . ?
Co1 C13 2.110(2) . ?
Co2 C31 1.893(2) . ?
Co2 C52 1.985(2) . ?
Co2 C51 2.012(2) . ?
Co2 C43 2.060(2) . ?
Co2 C41 2.088(2) . ?
Co2 C42 2.095(2) . ?
Co2 C45 2.109(2) . ?
Co2 C44 2.113(2) . ?
Si1 C21 1.847(2) . ?
Si1 C25 1.870(2) . ?
Si1 C24 1.872(2) . ?
Si1 C23 1.873(2) . ?
Si2 C51 1.841(2) . ?
Si2 C54 1.871(3) . ?
Si2 C55 1.876(3) . ?
Si2 C53 1.880(3) . ?
N1 C1 1.367(2) . ?
N1 C2 1.380(3) . ?
N1 C4 1.469(3) . ?
N2 C1 1.362(2) . ?
N2 C3 1.383(3) . ?
N2 C7 1.472(3) . ?
N3 C31 1.361(2) . ?
N3 C32 1.384(3) . ?
N3 C34 1.470(3) . ?
N4 C31 1.363(2) . ?
N4 C33 1.384(3) . ?
N4 C37 1.474(3) . ?
C2 C3 1.336(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.517(3) . ?
C4 C6 1.519(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.514(3) . ?
C7 C8 1.522(3) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.406(4) . ?
C11 C15 1.415(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.426(3) . ?
C12 H12A 1.0000 . ?
C13 C14 1.396(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.412(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C22 1.434(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 C33 1.333(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.516(3) . ?
C34 C36 1.526(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.518(3) . ?
C37 C39 1.519(3) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.406(3) . ?
C41 C45 1.415(3) . ?
C41 H41A 1.0000 . ?
C42 C43 1.407(3) . ?
C42 H42A 1.0000 . ?
C43 C44 1.428(3) . ?
C43 H43A 1.0000 . ?
C44 C45 1.403(3) . ?
C44 H44A 1.0000 . ?
C45 H45A 1.0000 . ?
C51 C52 1.430(3) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
C1 Co1 C22 93.62(8) . . ?
C1 Co1 C21 90.21(8) . . ?
C22 Co1 C21 41.99(8) . . ?
C1 Co1 C12 95.04(9) . . ?
C22 Co1 C12 146.32(10) . . ?
C21 Co1 C12 169.33(9) . . ?
C1 Co1 C15 159.59(9) . . ?
C22 Co1 C15 98.18(9) . . ?
C21 Co1 C15 109.67(9) . . ?
C12 Co1 C15 66.15(10) . . ?
C1 Co1 C11 120.42(9) . . ?
C22 Co1 C11 109.63(9) . . ?
C21 Co1 C11 142.47(9) . . ?
C12 Co1 C11 39.45(10) . . ?
C15 Co1 C11 39.58(9) . . ?
C1 Co1 C14 141.31(9) . . ?
C22 Co1 C14 121.24(9) . . ?
C21 Co1 C14 104.35(8) . . ?
C12 Co1 C14 65.97(9) . . ?
C15 Co1 C14 39.40(9) . . ?
C11 Co1 C14 66.22(9) . . ?
C1 Co1 C13 105.35(9) . . ?
C22 Co1 C13 159.92(9) . . ?
C21 Co1 C13 129.60(9) . . ?
C12 Co1 C13 39.90(9) . . ?
C15 Co1 C13 65.83(9) . . ?
C11 Co1 C13 66.42(9) . . ?
C14 Co1 C13 38.69(9) . . ?
C31 Co2 C52 93.57(9) . . ?
C31 Co2 C51 92.49(8) . . ?
C52 Co2 C51 41.92(8) . . ?
C31 Co2 C43 92.52(9) . . ?
C52 Co2 C43 150.11(10) . . ?
C51 Co2 C43 166.36(9) . . ?
C31 Co2 C41 154.50(9) . . ?
C52 Co2 C41 98.64(9) . . ?
C51 Co2 C41 111.51(9) . . ?
C43 Co2 C41 66.15(9) . . ?
C31 Co2 C42 115.23(9) . . ?
C52 Co2 C42 112.57(9) . . ?
C51 Co2 C42 145.62(9) . . ?
C43 Co2 C42 39.58(9) . . ?
C41 Co2 C42 39.29(9) . . ?
C31 Co2 C45 144.84(9) . . ?
C52 Co2 C45 119.14(9) . . ?
C51 Co2 C45 103.26(9) . . ?
C43 Co2 C45 66.01(10) . . ?
C41 Co2 C45 39.39(9) . . ?
C42 Co2 C45 66.00(9) . . ?
C31 Co2 C44 107.13(9) . . ?
C52 Co2 C44 157.60(10) . . ?
C51 Co2 C44 126.37(9) . . ?
C43 Co2 C44 40.00(10) . . ?
C41 Co2 C44 65.98(9) . . ?
C42 Co2 C44 66.53(9) . . ?
C45 Co2 C44 38.82(9) . . ?
C21 Si1 C25 110.41(9) . . ?
C21 Si1 C24 115.24(10) . . ?
C25 Si1 C24 110.21(11) . . ?
C21 Si1 C23 108.34(11) . . ?
C25 Si1 C23 107.02(11) . . ?
C24 Si1 C23 105.16(13) . . ?
C51 Si2 C54 107.45(12) . . ?
C51 Si2 C55 110.75(11) . . ?
C54 Si2 C55 108.28(13) . . ?
C51 Si2 C53 114.01(11) . . ?
C54 Si2 C53 106.03(13) . . ?
C55 Si2 C53 110.03(13) . . ?
C1 N1 C2 111.59(17) . . ?
C1 N1 C4 124.14(17) . . ?
C2 N1 C4 124.14(17) . . ?
C1 N2 C3 111.63(17) . . ?
C1 N2 C7 124.42(17) . . ?
C3 N2 C7 123.89(17) . . ?
C31 N3 C32 111.20(16) . . ?
C31 N3 C34 124.48(16) . . ?
C32 N3 C34 124.32(17) . . ?
C31 N4 C33 111.09(17) . . ?
C31 N4 C37 124.13(17) . . ?
C33 N4 C37 124.75(17) . . ?
N2 C1 N1 103.05(16) . . ?
N2 C1 Co1 129.13(14) . . ?
N1 C1 Co1 127.80(14) . . ?
C3 C2 N1 106.86(18) . . ?
C3 C2 H2A 126.6 . . ?
N1 C2 H2A 126.6 . . ?
C2 C3 N2 106.87(18) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
N1 C4 C5 109.78(17) . . ?
N1 C4 C6 110.86(19) . . ?
C5 C4 C6 111.9(2) . . ?
N1 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C6 C4 H4A 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.78(18) . . ?
N2 C7 C8 110.24(17) . . ?
C9 C7 C8 111.41(18) . . ?
N2 C7 H7A 108.1 . . ?
C9 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C15 106.9(2) . . ?
C12 C11 Co1 69.22(13) . . ?
C15 C11 Co1 69.71(12) . . ?
C12 C11 H11A 126.6 . . ?
C15 C11 H11A 126.6 . . ?
Co1 C11 H11A 126.6 . . ?
C11 C12 C13 108.9(2) . . ?
C11 C12 Co1 71.33(13) . . ?
C13 C12 Co1 71.62(13) . . ?
C11 C12 H12A 125.5 . . ?
C13 C12 H12A 125.5 . . ?
Co1 C12 H12A 125.5 . . ?
C14 C13 C12 107.2(2) . . ?
C14 C13 Co1 70.46(12) . . ?
C12 C13 Co1 68.48(12) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
Co1 C13 H13A 126.4 . . ?
C13 C14 C15 108.5(2) . . ?
C13 C14 Co1 70.85(13) . . ?
C15 C14 Co1 69.45(12) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Co1 C14 H14A 125.8 . . ?
C14 C15 C11 108.5(2) . . ?
C14 C15 Co1 71.14(12) . . ?
C11 C15 Co1 70.71(12) . . ?
C14 C15 H15A 125.7 . . ?
C11 C15 H15A 125.7 . . ?
Co1 C15 H15A 125.7 . . ?
C22 C21 Si1 126.58(15) . . ?
C22 C21 Co1 67.48(11) . . ?
Si1 C21 Co1 123.32(10) . . ?
C22 C21 H21A 110.9 . . ?
Si1 C21 H21A 110.9 . . ?
Co1 C21 H21A 110.9 . . ?
C21 C22 Co1 70.53(11) . . ?
C21 C22 H22A 116.6 . . ?
Co1 C22 H22A 116.6 . . ?
C21 C22 H22B 116.6 . . ?
Co1 C22 H22B 116.6 . . ?
H22A C22 H22B 113.6 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C31 N4 103.68(16) . . ?
N3 C31 Co2 128.56(14) . . ?
N4 C31 Co2 127.61(14) . . ?
C33 C32 N3 106.97(18) . . ?
C33 C32 H32A 126.5 . . ?
N3 C32 H32A 126.5 . . ?
C32 C33 N4 107.05(18) . . ?
C32 C33 H33A 126.5 . . ?
N4 C33 H33A 126.5 . . ?
N3 C34 C35 110.53(18) . . ?
N3 C34 C36 110.77(17) . . ?
C35 C34 C36 111.96(19) . . ?
N3 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 110.81(18) . . ?
N4 C37 C39 110.38(17) . . ?
C38 C37 C39 111.96(19) . . ?
N4 C37 H37A 107.8 . . ?
C38 C37 H37A 107.8 . . ?
C39 C37 H37A 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C45 108.5(2) . . ?
C42 C41 Co2 70.61(12) . . ?
C45 C41 Co2 71.12(12) . . ?
C42 C41 H41A 125.7 . . ?
C45 C41 H41A 125.7 . . ?
Co2 C41 H41A 125.7 . . ?
C41 C42 C43 107.2(2) . . ?
C41 C42 Co2 70.10(12) . . ?
C43 C42 Co2 68.87(13) . . ?
C41 C42 H42A 126.4 . . ?
C43 C42 H42A 126.4 . . ?
Co2 C42 H42A 126.4 . . ?
C42 C43 C44 109.0(2) . . ?
C42 C43 Co2 71.55(13) . . ?
C44 C43 Co2 72.01(13) . . ?
C42 C43 H43A 125.4 . . ?
C44 C43 H43A 125.4 . . ?
Co2 C43 H43A 125.4 . . ?
C45 C44 C43 106.7(2) . . ?
C45 C44 Co2 70.45(13) . . ?
C43 C44 Co2 67.99(12) . . ?
C45 C44 H44A 126.7 . . ?
C43 C44 H44A 126.7 . . ?
Co2 C44 H44A 126.7 . . ?
C44 C45 C41 108.5(2) . . ?
C44 C45 Co2 70.74(13) . . ?
C41 C45 Co2 69.49(12) . . ?
C44 C45 H45A 125.7 . . ?
C41 C45 H45A 125.7 . . ?
Co2 C45 H45A 125.7 . . ?
C52 C51 Si2 124.26(16) . . ?
C52 C51 Co2 68.06(11) . . ?
Si2 C51 Co2 123.07(11) . . ?
C52 C51 H51A 111.6 . . ?
Si2 C51 H51A 111.6 . . ?
Co2 C51 H51A 111.6 . . ?
C51 C52 Co2 70.02(12) . . ?
C51 C52 H52A 116.6 . . ?
Co2 C52 H52A 116.6 . . ?
C51 C52 H52B 116.6 . . ?
Co2 C52 H52B 116.6 . . ?
H52A C52 H52B 113.6 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_compound_9
_database_code_depnum_ccdc_archive 'CCDC 2050391'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Co F9 N2'
_chemical_formula_sum            'C26 H21 Co F9 N2'
_chemical_formula_weight         591.38

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.113(4)
_cell_length_b                   12.440(5)
_cell_length_c                   19.847(8)
_cell_angle_alpha                87.763(5)
_cell_angle_beta                 82.709(5)
_cell_angle_gamma                83.674(5)
_cell_volume                     2460.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12050
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         1.035
_diffrn_reflns_theta_max         28.174
_diffrn_reflns_theta_full        26.000
_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             12050
_reflns_number_gt                10046
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.8551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12050
_refine_ls_number_parameters     693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_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 -0.81992(2) 0.90493(2) 1.70290(2) 0.02318(6) Uani 1 1 d . . . . .
Co2 Co -0.03653(2) 0.57096(2) 1.22136(2) 0.02345(6) Uani 1 1 d . . . . .
F1 F -0.54777(10) 0.80850(9) 1.61489(6) 0.0355(2) Uani 1 1 d . . . . .
F2 F -0.50675(10) 0.67076(9) 1.51475(5) 0.0348(2) Uani 1 1 d . . . . .
F3 F -0.97017(9) 0.64437(8) 1.52898(5) 0.0304(2) Uani 1 1 d . . . . .
F4 F -1.01519(9) 0.78237(8) 1.63004(5) 0.0322(2) Uani 1 1 d . . . . .
F5 F -0.80497(12) 0.43667(9) 1.52104(6) 0.0411(3) Uani 1 1 d . . . . .
F6 F -0.74825(13) 0.30776(10) 1.41310(8) 0.0561(4) Uani 1 1 d . . . . .
F7 F -0.61778(13) 0.38083(13) 1.29515(7) 0.0644(4) Uani 1 1 d . . . . .
F8 F -0.54697(13) 0.58632(13) 1.28554(6) 0.0593(4) Uani 1 1 d . . . . .
F9 F -0.61067(11) 0.71757(9) 1.39089(5) 0.0407(3) Uani 1 1 d . . . . .
F11 F 0.27191(10) 0.59161(8) 1.18337(6) 0.0366(2) Uani 1 1 d . . . . .
F12 F 0.40124(10) 0.71935(8) 1.09496(6) 0.0359(2) Uani 1 1 d . . . . .
F13 F -0.00932(10) 0.89096(9) 1.03731(6) 0.0361(2) Uani 1 1 d . . . . .
F14 F -0.14145(10) 0.76150(9) 1.12432(6) 0.0348(2) Uani 1 1 d . . . . .
F15 F 0.39230(11) 0.74016(8) 0.95211(6) 0.0364(2) Uani 1 1 d . . . . .
F16 F 0.52693(11) 0.87683(9) 0.86738(5) 0.0386(3) Uani 1 1 d . . . . .
F17 F 0.47397(11) 1.09267(9) 0.88194(6) 0.0412(3) Uani 1 1 d . . . . .
F18 F 0.29689(12) 1.17261(8) 0.98785(6) 0.0385(2) Uani 1 1 d . . . . .
F19 F 0.16734(11) 1.03773(8) 1.07447(5) 0.0340(2) Uani 1 1 d . . . . .
C1 C -0.91572(16) 1.01329(13) 1.65050(8) 0.0238(3) Uani 1 1 d . . . . .
N1 N -1.04778(14) 1.05068(11) 1.65715(7) 0.0267(3) Uani 1 1 d . . . . .
N2 N -0.86053(15) 1.07174(11) 1.59693(7) 0.0281(3) Uani 1 1 d . . . . .
C2 C -1.07331(19) 1.13093(14) 1.60858(9) 0.0343(4) Uani 1 1 d . . . . .
H2A H -1.157921 1.169220 1.602873 0.041 Uiso 1 1 calc R U . . .
C3 C -0.9565(2) 1.14412(15) 1.57140(9) 0.0351(4) Uani 1 1 d . . . . .
H3A H -0.942005 1.193904 1.534360 0.042 Uiso 1 1 calc R U . . .
C4 C -1.14914(17) 1.01509(14) 1.71087(9) 0.0285(3) Uani 1 1 d . . . . .
H4A H -1.106221 0.951463 1.735411 0.034 Uiso 1 1 calc R U . . .
C5 C -1.1920(2) 1.10408(18) 1.76191(11) 0.0443(5) Uani 1 1 d . . . . .
H5A H -1.113094 1.123888 1.780599 0.067 Uiso 1 1 calc R U . . .
H5B H -1.255539 1.078191 1.798790 0.067 Uiso 1 1 calc R U . . .
H5C H -1.234939 1.167531 1.739248 0.067 Uiso 1 1 calc R U . . .
C6 C -1.26758(19) 0.97860(17) 1.68129(10) 0.0384(4) Uani 1 1 d . . . . .
H6A H -1.236048 0.919724 1.649886 0.058 Uiso 1 1 calc R U . . .
H6B H -1.311633 1.039484 1.656794 0.058 Uiso 1 1 calc R U . . .
H6C H -1.331530 0.953037 1.718105 0.058 Uiso 1 1 calc R U . . .
C7 C -0.71718(18) 1.05973(14) 1.57022(9) 0.0315(4) Uani 1 1 d . . . . .
H7A H -0.673160 0.995769 1.594008 0.038 Uiso 1 1 calc R U . . .
C8 C -0.7009(3) 1.0365(2) 1.49501(11) 0.0547(6) Uani 1 1 d . . . . .
H8A H -0.744195 0.971846 1.488007 0.082 Uiso 1 1 calc R U . . .
H8B H -0.605249 1.024314 1.478030 0.082 Uiso 1 1 calc R U . . .
H8C H -0.742580 1.098368 1.470390 0.082 Uiso 1 1 calc R U . . .
C9 C -0.6519(2) 1.15808(18) 1.58573(13) 0.0514(6) Uani 1 1 d . . . . .
H9A H -0.660783 1.166636 1.635028 0.077 Uiso 1 1 calc R U . . .
H9B H -0.695888 1.222575 1.564575 0.077 Uiso 1 1 calc R U . . .
H9C H -0.556672 1.148780 1.567636 0.077 Uiso 1 1 calc R U . . .
C11 C -0.6635(2) 0.94848(19) 1.75355(10) 0.0442(5) Uani 1 1 d . . . . .
H11A H -0.583045 0.983256 1.732620 0.053 Uiso 1 1 calc R U . . .
C12 C -0.7878(3) 1.00200(18) 1.78127(11) 0.0482(5) Uani 1 1 d . . . . .
H12A H -0.810857 1.082151 1.783424 0.058 Uiso 1 1 calc R U . . .
C13 C -0.8717(2) 0.9232(2) 1.80836(9) 0.0451(5) Uani 1 1 d . . . . .
H13A H -0.964595 0.937669 1.832577 0.054 Uiso 1 1 calc R U . . .
C14 C -0.8014(2) 0.82182(18) 1.79595(10) 0.0419(5) Uani 1 1 d . . . . .
H14A H -0.834713 0.750486 1.809831 0.050 Uiso 1 1 calc R U . . .
C15 C -0.6744(2) 0.83757(18) 1.76147(10) 0.0414(5) Uani 1 1 d . . . . .
H15A H -0.601802 0.778820 1.746987 0.050 Uiso 1 1 calc R U . . .
C21 C -0.78465(16) 0.80227(13) 1.62918(8) 0.0232(3) Uani 1 1 d . . . . .
C22 C -0.65780(16) 0.76869(13) 1.59623(8) 0.0260(3) Uani 1 1 d . . . . .
C23 C -0.63392(16) 0.69834(14) 1.54334(8) 0.0261(3) Uani 1 1 d . . . . .
C24 C -0.73703(16) 0.65347(13) 1.51834(8) 0.0250(3) Uani 1 1 d . . . . .
C25 C -0.86454(16) 0.68394(13) 1.55082(8) 0.0239(3) Uani 1 1 d . . . . .
C26 C -0.88537(15) 0.75577(13) 1.60314(8) 0.0241(3) Uani 1 1 d . . . . .
C27 C -0.71013(16) 0.58105(14) 1.45955(8) 0.0276(3) Uani 1 1 d . . . . .
C28 C -0.74545(17) 0.47632(15) 1.46298(9) 0.0318(4) Uani 1 1 d . . . . .
C29 C -0.71584(19) 0.40906(16) 1.40787(11) 0.0396(5) Uani 1 1 d . . . . .
C30 C -0.64846(19) 0.44631(19) 1.34825(10) 0.0443(5) Uani 1 1 d . . . . .
C31 C -0.61201(19) 0.54939(19) 1.34323(9) 0.0403(5) Uani 1 1 d . . . . .
C32 C -0.64385(17) 0.61559(16) 1.39827(9) 0.0327(4) Uani 1 1 d . . . . .
C41 C -0.03555(15) 0.46308(12) 1.15465(8) 0.0221(3) Uani 1 1 d . . . . .
N3 N 0.06109(13) 0.38108(11) 1.13718(7) 0.0243(3) Uani 1 1 d . . . . .
N4 N -0.12921(13) 0.45455(11) 1.11246(7) 0.0239(3) Uani 1 1 d . . . . .
C42 C 0.02789(17) 0.32275(14) 1.08488(9) 0.0283(3) Uani 1 1 d . . . . .
H42A H 0.079590 0.261827 1.063950 0.034 Uiso 1 1 calc R U . . .
C43 C -0.09090(17) 0.36855(14) 1.06946(9) 0.0280(3) Uani 1 1 d . . . . .
H43A H -0.139653 0.346342 1.035501 0.034 Uiso 1 1 calc R U . . .
C44 C 0.18109(16) 0.35524(13) 1.17212(8) 0.0249(3) Uani 1 1 d . . . . .
H44A H 0.180091 0.411512 1.206864 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1757(2) 0.24652(15) 1.20915(10) 0.0349(4) Uani 1 1 d . . . . .
H45A H 0.090697 0.246489 1.239000 0.052 Uiso 1 1 calc R U . . .
H45B H 0.250458 0.233591 1.236397 0.052 Uiso 1 1 calc R U . . .
H45C H 0.182386 0.189244 1.175977 0.052 Uiso 1 1 calc R U . . .
C46 C 0.30842(17) 0.35922(16) 1.12285(10) 0.0335(4) Uani 1 1 d . . . . .
H46A H 0.308506 0.430965 1.100622 0.050 Uiso 1 1 calc R U . . .
H46B H 0.312323 0.304194 1.088432 0.050 Uiso 1 1 calc R U . . .
H46C H 0.386574 0.345081 1.147696 0.050 Uiso 1 1 calc R U . . .
C47 C -0.25816(16) 0.52319(14) 1.11618(9) 0.0277(3) Uani 1 1 d . . . . .
H47A H -0.248783 0.590310 1.140516 0.033 Uiso 1 1 calc R U . . .
C48 C -0.36766(18) 0.46595(16) 1.15679(10) 0.0357(4) Uani 1 1 d . . . . .
H48A H -0.344522 0.449437 1.202814 0.054 Uiso 1 1 calc R U . . .
H48B H -0.376848 0.398557 1.134673 0.054 Uiso 1 1 calc R U . . .
H48C H -0.452582 0.512749 1.159198 0.054 Uiso 1 1 calc R U . . .
C49 C -0.2909(2) 0.55639(19) 1.04543(11) 0.0451(5) Uani 1 1 d . . . . .
H49A H -0.215551 0.589793 1.020248 0.068 Uiso 1 1 calc R U . . .
H49B H -0.371445 0.608442 1.048648 0.068 Uiso 1 1 calc R U . . .
H49C H -0.306960 0.492398 1.021628 0.068 Uiso 1 1 calc R U . . .
C51 C -0.20312(19) 0.61300(18) 1.29410(10) 0.0400(4) Uani 1 1 d . . . . .
H51A H -0.295455 0.641250 1.284444 0.048 Uiso 1 1 calc R U . . .
C52 C -0.1542(2) 0.50335(17) 1.30273(9) 0.0384(4) Uani 1 1 d . . . . .
H52A H -0.206380 0.440091 1.300460 0.046 Uiso 1 1 calc R U . . .
C53 C -0.0209(2) 0.49828(16) 1.31829(9) 0.0370(4) Uani 1 1 d . . . . .
H53A H 0.037729 0.431005 1.328403 0.044 Uiso 1 1 calc R U . . .
C54 C 0.0140(2) 0.60357(16) 1.31724(9) 0.0359(4) Uani 1 1 d . . . . .
H54A H 0.102084 0.625125 1.326792 0.043 Uiso 1 1 calc R U . . .
C55 C -0.0978(2) 0.67536(16) 1.30102(9) 0.0371(4) Uani 1 1 d . . . . .
H55A H -0.102647 0.756096 1.298034 0.044 Uiso 1 1 calc R U . . .
C61 C 0.05800(16) 0.66712(13) 1.15731(8) 0.0245(3) Uani 1 1 d . . . . .
C62 C 0.19628(16) 0.66315(13) 1.14644(9) 0.0255(3) Uani 1 1 d . . . . .
C63 C 0.26619(16) 0.72970(13) 1.10110(9) 0.0257(3) Uani 1 1 d . . . . .
C64 C 0.20066(16) 0.80950(13) 1.06282(8) 0.0240(3) Uani 1 1 d . . . . .
C65 C 0.06111(16) 0.81606(13) 1.07325(8) 0.0250(3) Uani 1 1 d . . . . .
C66 C -0.00519(16) 0.74711(13) 1.11842(8) 0.0253(3) Uani 1 1 d . . . . .
C67 C 0.27290(16) 0.88396(13) 1.01537(8) 0.0240(3) Uani 1 1 d . . . . .
C68 C 0.36659(16) 0.84672(13) 0.96173(9) 0.0263(3) Uani 1 1 d . . . . .
C69 C 0.43440(16) 0.91569(14) 0.91726(8) 0.0276(3) Uani 1 1 d . . . . .
C70 C 0.40879(17) 1.02597(14) 0.92494(9) 0.0286(3) Uani 1 1 d . . . . .
C71 C 0.31812(17) 1.06568(13) 0.97811(9) 0.0270(3) Uani 1 1 d . . . . .
C72 C 0.25253(16) 0.99534(13) 1.02223(8) 0.0250(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.9224(17) . ?
Co1 C21 1.9523(17) . ?
Co1 C15 2.0754(19) . ?
Co1 C12 2.084(2) . ?
Co1 C14 2.100(2) . ?
Co1 C13 2.107(2) . ?
Co1 C11 2.107(2) . ?
Co2 C41 1.9201(16) . ?
Co2 C61 1.9456(17) . ?
Co2 C55 2.0747(18) . ?
Co2 C52 2.0878(19) . ?
Co2 C54 2.0977(19) . ?
Co2 C51 2.1080(19) . ?
Co2 C53 2.1103(19) . ?
F1 C22 1.3642(19) . ?
F2 C23 1.3514(19) . ?
F3 C25 1.3495(19) . ?
F4 C26 1.3633(18) . ?
F5 C28 1.334(2) . ?
F6 C29 1.334(2) . ?
F7 C30 1.341(2) . ?
F8 C31 1.337(2) . ?
F9 C32 1.345(2) . ?
F11 C62 1.3622(19) . ?
F12 C63 1.3479(19) . ?
F13 C65 1.3474(18) . ?
F14 C66 1.3605(19) . ?
F15 C68 1.3388(19) . ?
F16 C69 1.3386(19) . ?
F17 C70 1.332(2) . ?
F18 C71 1.3414(19) . ?
F19 C72 1.3456(19) . ?
C1 N1 1.357(2) . ?
C1 N2 1.360(2) . ?
N1 C2 1.387(2) . ?
N1 C4 1.473(2) . ?
N2 C3 1.380(2) . ?
N2 C7 1.473(2) . ?
C2 C3 1.334(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C6 1.518(3) . ?
C4 C5 1.520(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.512(3) . ?
C7 C8 1.516(3) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.397(3) . ?
C11 C12 1.412(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.413(3) . ?
C12 H12A 1.0000 . ?
C13 C14 1.393(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.407(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C26 1.388(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.374(2) . ?
C23 C24 1.388(2) . ?
C24 C25 1.387(2) . ?
C24 C27 1.481(2) . ?
C25 C26 1.377(2) . ?
C27 C28 1.385(3) . ?
C27 C32 1.389(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.379(3) . ?
C30 C31 1.369(3) . ?
C31 C32 1.378(3) . ?
C41 N3 1.356(2) . ?
C41 N4 1.356(2) . ?
N3 C42 1.385(2) . ?
N3 C44 1.472(2) . ?
N4 C43 1.385(2) . ?
N4 C47 1.473(2) . ?
C42 C43 1.338(2) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.517(2) . ?
C44 C46 1.519(2) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.512(3) . ?
C47 C49 1.515(3) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C55 1.408(3) . ?
C51 C52 1.410(3) . ?
C51 H51A 1.0000 . ?
C52 C53 1.415(3) . ?
C52 H52A 1.0000 . ?
C53 C54 1.393(3) . ?
C53 H53A 1.0000 . ?
C54 C55 1.424(3) . ?
C54 H54A 1.0000 . ?
C55 H55A 1.0000 . ?
C61 C62 1.383(2) . ?
C61 C66 1.386(2) . ?
C62 C63 1.380(2) . ?
C63 C64 1.388(2) . ?
C64 C65 1.394(2) . ?
C64 C67 1.478(2) . ?
C65 C66 1.379(2) . ?
C67 C72 1.388(2) . ?
C67 C68 1.390(2) . ?
C68 C69 1.379(2) . ?
C69 C70 1.378(3) . ?
C70 C71 1.376(3) . ?
C71 C72 1.376(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C21 93.80(7) . . ?
C1 Co1 C15 157.98(8) . . ?
C21 Co1 C15 98.18(8) . . ?
C1 Co1 C12 98.42(8) . . ?
C21 Co1 C12 160.52(9) . . ?
C15 Co1 C12 65.65(9) . . ?
C1 Co1 C14 149.26(8) . . ?
C21 Co1 C14 109.46(8) . . ?
C15 Co1 C14 39.38(8) . . ?
C12 Co1 C14 65.57(9) . . ?
C1 Co1 C13 112.53(8) . . ?
C21 Co1 C13 145.30(9) . . ?
C15 Co1 C13 65.52(8) . . ?
C12 Co1 C13 39.40(10) . . ?
C14 Co1 C13 38.66(9) . . ?
C1 Co1 C11 119.12(8) . . ?
C21 Co1 C11 121.17(8) . . ?
C15 Co1 C11 39.02(9) . . ?
C12 Co1 C11 39.36(9) . . ?
C14 Co1 C11 65.77(8) . . ?
C13 Co1 C11 65.89(9) . . ?
C41 Co2 C61 93.23(7) . . ?
C41 Co2 C55 162.20(8) . . ?
C61 Co2 C55 99.88(8) . . ?
C41 Co2 C52 99.84(8) . . ?
C61 Co2 C52 165.76(7) . . ?
C55 Co2 C52 66.17(8) . . ?
C41 Co2 C54 145.98(7) . . ?
C61 Co2 C54 105.89(8) . . ?
C55 Co2 C54 39.91(8) . . ?
C52 Co2 C54 65.68(8) . . ?
C41 Co2 C51 122.89(8) . . ?
C61 Co2 C51 127.53(8) . . ?
C55 Co2 C51 39.33(8) . . ?
C52 Co2 C51 39.28(8) . . ?
C54 Co2 C51 65.97(8) . . ?
C41 Co2 C53 110.73(8) . . ?
C61 Co2 C53 139.19(8) . . ?
C55 Co2 C53 66.07(8) . . ?
C52 Co2 C53 39.39(8) . . ?
C54 Co2 C53 38.65(8) . . ?
C51 Co2 C53 65.83(8) . . ?
N1 C1 N2 104.18(14) . . ?
N1 C1 Co1 130.21(12) . . ?
N2 C1 Co1 125.60(12) . . ?
C1 N1 C2 110.81(15) . . ?
C1 N1 C4 124.64(14) . . ?
C2 N1 C4 124.48(15) . . ?
C1 N2 C3 111.01(15) . . ?
C1 N2 C7 124.33(14) . . ?
C3 N2 C7 124.67(15) . . ?
C3 C2 N1 106.97(16) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.03(16) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N1 C4 C6 111.47(14) . . ?
N1 C4 C5 110.07(15) . . ?
C6 C4 C5 112.09(16) . . ?
N1 C4 H4A 107.7 . . ?
C6 C4 H4A 107.7 . . ?
C5 C4 H4A 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.53(15) . . ?
N2 C7 C8 109.73(16) . . ?
C9 C7 C8 113.00(18) . . ?
N2 C7 H7A 107.8 . . ?
C9 C7 H7A 107.8 . . ?
C8 C7 H7A 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 C12 106.79(19) . . ?
C15 C11 Co1 69.25(11) . . ?
C12 C11 Co1 69.44(11) . . ?
C15 C11 H11A 126.6 . . ?
C12 C11 H11A 126.6 . . ?
Co1 C11 H11A 126.6 . . ?
C11 C12 C13 108.45(19) . . ?
C11 C12 Co1 71.19(12) . . ?
C13 C12 Co1 71.17(12) . . ?
C11 C12 H12A 125.7 . . ?
C13 C12 H12A 125.7 . . ?
Co1 C12 H12A 125.7 . . ?
C14 C13 C12 107.72(19) . . ?
C14 C13 Co1 70.40(11) . . ?
C12 C13 Co1 69.43(11) . . ?
C14 C13 H13A 126.1 . . ?
C12 C13 H13A 126.1 . . ?
Co1 C13 H13A 126.1 . . ?
C13 C14 C15 107.89(19) . . ?
C13 C14 Co1 70.95(11) . . ?
C15 C14 Co1 69.36(11) . . ?
C13 C14 H14A 126.1 . . ?
C15 C14 H14A 126.0 . . ?
Co1 C14 H14A 126.0 . . ?
C11 C15 C14 109.10(19) . . ?
C11 C15 Co1 71.73(11) . . ?
C14 C15 Co1 71.26(11) . . ?
C11 C15 H15A 125.4 . . ?
C14 C15 H15A 125.4 . . ?
Co1 C15 H15A 125.4 . . ?
C26 C21 C22 112.46(15) . . ?
C26 C21 Co1 123.03(12) . . ?
C22 C21 Co1 124.50(12) . . ?
F1 C22 C23 115.86(14) . . ?
F1 C22 C21 119.89(15) . . ?
C23 C22 C21 124.23(15) . . ?
F2 C23 C22 119.64(15) . . ?
F2 C23 C24 118.49(15) . . ?
C22 C23 C24 121.87(15) . . ?
C25 C24 C23 115.34(15) . . ?
C25 C24 C27 123.44(15) . . ?
C23 C24 C27 121.19(15) . . ?
F3 C25 C26 119.78(14) . . ?
F3 C25 C24 118.80(14) . . ?
C26 C25 C24 121.39(15) . . ?
F4 C26 C25 116.39(14) . . ?
F4 C26 C21 118.91(14) . . ?
C25 C26 C21 124.70(15) . . ?
C28 C27 C32 116.92(16) . . ?
C28 C27 C24 122.60(16) . . ?
C32 C27 C24 120.45(16) . . ?
F5 C28 C27 120.02(15) . . ?
F5 C28 C29 118.37(18) . . ?
C27 C28 C29 121.56(18) . . ?
F6 C29 C30 120.14(18) . . ?
F6 C29 C28 120.3(2) . . ?
C30 C29 C28 119.55(19) . . ?
F7 C30 C31 120.0(2) . . ?
F7 C30 C29 119.7(2) . . ?
C31 C30 C29 120.33(17) . . ?
F8 C31 C30 120.75(18) . . ?
F8 C31 C32 120.0(2) . . ?
C30 C31 C32 119.30(19) . . ?
F9 C32 C31 117.79(17) . . ?
F9 C32 C27 119.87(16) . . ?
C31 C32 C27 122.33(19) . . ?
N3 C41 N4 104.47(13) . . ?
N3 C41 Co2 127.89(12) . . ?
N4 C41 Co2 127.59(12) . . ?
C41 N3 C42 110.87(14) . . ?
C41 N3 C44 123.85(13) . . ?
C42 N3 C44 125.20(14) . . ?
C41 N4 C43 110.83(13) . . ?
C41 N4 C47 123.76(13) . . ?
C43 N4 C47 125.26(14) . . ?
C43 C42 N3 106.93(14) . . ?
C43 C42 H42A 126.5 . . ?
N3 C42 H42A 126.5 . . ?
C42 C43 N4 106.90(14) . . ?
C42 C43 H43A 126.6 . . ?
N4 C43 H43A 126.6 . . ?
N3 C44 C45 109.94(14) . . ?
N3 C44 C46 111.12(14) . . ?
C45 C44 C46 112.14(15) . . ?
N3 C44 H44A 107.8 . . ?
C45 C44 H44A 107.8 . . ?
C46 C44 H44A 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C48 110.36(14) . . ?
N4 C47 C49 110.30(15) . . ?
C48 C47 C49 112.27(16) . . ?
N4 C47 H47A 107.9 . . ?
C48 C47 H47A 107.9 . . ?
C49 C47 H47A 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C51 C52 107.47(18) . . ?
C55 C51 Co2 69.06(11) . . ?
C52 C51 Co2 69.58(11) . . ?
C55 C51 H51A 126.3 . . ?
C52 C51 H51A 126.3 . . ?
Co2 C51 H51A 126.3 . . ?
C51 C52 C53 108.45(18) . . ?
C51 C52 Co2 71.13(11) . . ?
C53 C52 Co2 71.16(11) . . ?
C51 C52 H52A 125.7 . . ?
C53 C52 H52A 125.7 . . ?
Co2 C52 H52A 125.7 . . ?
C54 C53 C52 107.90(18) . . ?
C54 C53 Co2 70.19(11) . . ?
C52 C53 Co2 69.45(11) . . ?
C54 C53 H53A 126.0 . . ?
C52 C53 H53A 126.0 . . ?
Co2 C53 H53A 126.0 . . ?
C53 C54 C55 108.20(17) . . ?
C53 C54 Co2 71.16(10) . . ?
C55 C54 Co2 69.17(10) . . ?
C53 C54 H54A 125.9 . . ?
C55 C54 H54A 125.9 . . ?
Co2 C54 H54A 125.9 . . ?
C51 C55 C54 107.90(18) . . ?
C51 C55 Co2 71.61(11) . . ?
C54 C55 Co2 70.92(10) . . ?
C51 C55 H55A 126.0 . . ?
C54 C55 H55A 126.0 . . ?
Co2 C55 H55A 126.0 . . ?
C62 C61 C66 112.90(15) . . ?
C62 C61 Co2 123.15(12) . . ?
C66 C61 Co2 123.94(13) . . ?
F11 C62 C63 115.92(14) . . ?
F11 C62 C61 119.55(15) . . ?
C63 C62 C61 124.50(15) . . ?
F12 C63 C62 119.53(14) . . ?
F12 C63 C64 118.89(15) . . ?
C62 C63 C64 121.55(15) . . ?
C63 C64 C65 115.18(15) . . ?
C63 C64 C67 122.69(15) . . ?
C65 C64 C67 122.12(14) . . ?
F13 C65 C66 119.90(15) . . ?
F13 C65 C64 118.52(15) . . ?
C66 C65 C64 121.58(15) . . ?
F14 C66 C65 116.18(14) . . ?
F14 C66 C61 119.54(15) . . ?
C65 C66 C61 124.28(15) . . ?
C72 C67 C68 115.92(15) . . ?
C72 C67 C64 121.98(15) . . ?
C68 C67 C64 122.10(15) . . ?
F15 C68 C69 118.20(15) . . ?
F15 C68 C67 119.37(15) . . ?
C69 C68 C67 122.43(15) . . ?
F16 C69 C70 119.42(15) . . ?
F16 C69 C68 120.79(16) . . ?
C70 C69 C68 119.78(15) . . ?
F17 C70 C71 120.77(16) . . ?
F17 C70 C69 119.84(16) . . ?
C71 C70 C69 119.37(15) . . ?
F18 C71 C72 120.26(15) . . ?
F18 C71 C70 119.87(15) . . ?
C72 C71 C70 119.85(15) . . ?
F19 C72 C71 117.75(14) . . ?
F19 C72 C67 119.61(15) . . ?
C71 C72 C67 122.63(15) . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_compound_18
_database_code_depnum_ccdc_archive 'CCDC 2050395'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Co F4 N2'
_chemical_formula_sum            'C19 H21 Co F4 N2'
_chemical_formula_weight         412.31

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_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, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'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'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   14.430
_cell_length_b                   14.430
_cell_length_c                   34.979(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7284(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.986

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3558
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         26.053
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3506
_reflns_number_gt                3418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+3.9630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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   0.474(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3506
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Co Co -0.14745(3) 0.07472(3) -0.21950(2) 0.02888(12) Uani 1 1 d . . . . .
C1 C -0.1461(2) 0.1896(2) -0.24669(8) 0.0352(6) Uani 1 1 d . . . . .
N1 N -0.1525(2) 0.2771(2) -0.23250(8) 0.0473(7) Uani 1 1 d . . . . .
N2 N -0.1428(2) 0.20209(19) -0.28537(8) 0.0403(6) Uani 1 1 d . . . . .
C2 C -0.1534(4) 0.3422(3) -0.26152(11) 0.0648(12) Uani 1 1 d . . . . .
H2A H -0.157426 0.407495 -0.258568 0.078 Uiso 1 1 calc R U . . .
C3 C -0.1474(3) 0.2960(3) -0.29439(11) 0.0568(10) Uani 1 1 d . . . . .
H3A H -0.146523 0.322127 -0.319310 0.068 Uiso 1 1 calc R U . . .
C4 C -0.1661(3) 0.3003(3) -0.19165(10) 0.0549(10) Uani 1 1 d . . . . .
H4A H -0.154345 0.242945 -0.176360 0.066 Uiso 1 1 calc R U . . .
C5 C -0.2671(4) 0.3281(4) -0.18574(14) 0.089(2) Uani 1 1 d . . . . .
H5A H -0.307590 0.277903 -0.194562 0.134 Uiso 1 1 calc R U . . .
H5B H -0.280307 0.384474 -0.200356 0.134 Uiso 1 1 calc R U . . .
H5C H -0.278262 0.339611 -0.158524 0.134 Uiso 1 1 calc R U . . .
C6 C -0.0979(4) 0.3735(3) -0.17864(14) 0.0754(15) Uani 1 1 d . . . . .
H6A H -0.034570 0.351154 -0.182709 0.113 Uiso 1 1 calc R U . . .
H6B H -0.107414 0.386292 -0.151405 0.113 Uiso 1 1 calc R U . . .
H6C H -0.107704 0.430408 -0.193380 0.113 Uiso 1 1 calc R U . . .
C7 C -0.1456(3) 0.1284(2) -0.31392(9) 0.0417(8) Uani 1 1 d . . . . .
H7A H -0.143619 0.067958 -0.299994 0.050 Uiso 1 1 calc R U . . .
C8 C -0.2383(3) 0.1328(3) -0.33563(12) 0.0617(11) Uani 1 1 d . . . . .
H8A H -0.289646 0.129502 -0.317363 0.093 Uiso 1 1 calc R U . . .
H8B H -0.242241 0.080581 -0.353465 0.093 Uiso 1 1 calc R U . . .
H8C H -0.241926 0.191144 -0.349904 0.093 Uiso 1 1 calc R U . . .
C9 C -0.0635(3) 0.1309(3) -0.34098(10) 0.0519(9) Uani 1 1 d . . . . .
H9A H -0.005883 0.125533 -0.326287 0.078 Uiso 1 1 calc R U . . .
H9B H -0.063529 0.189561 -0.355095 0.078 Uiso 1 1 calc R U . . .
H9C H -0.067880 0.079161 -0.359045 0.078 Uiso 1 1 calc R U . . .
C11 C -0.2147(2) -0.0075(3) -0.17831(11) 0.0533(11) Uani 1 1 d . . . . .
H11A H -0.190010 -0.022601 -0.152331 0.064 Uiso 1 1 calc R U . . .
C12 C -0.2706(2) 0.0682(3) -0.18722(11) 0.0530(10) Uani 1 1 d . . . . .
H12A H -0.294102 0.116144 -0.168993 0.064 Uiso 1 1 calc R U . . .
C13 C -0.2901(2) 0.0627(3) -0.22729(10) 0.0443(8) Uani 1 1 d . . . . .
H13A H -0.330184 0.106240 -0.242146 0.053 Uiso 1 1 calc R U . . .
C14 C -0.2480(2) -0.0174(3) -0.24149(11) 0.0420(8) Uani 1 1 d . . . . .
H14A H -0.251570 -0.040768 -0.268365 0.050 Uiso 1 1 calc R U . . .
C15 C -0.2004(2) -0.0597(3) -0.21114(12) 0.0478(9) Uani 1 1 d . . . . .
H15A H -0.163977 -0.118562 -0.212710 0.057 Uiso 1 1 calc R U . . .
F1 F 0.02447(12) 0.10050(12) -0.25971(5) 0.0340(4) Uani 1 1 d . . . . .
F2 F 0.00954(13) 0.18542(12) -0.19356(5) 0.0365(4) Uani 1 1 d . . . . .
F4 F -0.02044(14) 0.09212(17) -0.05573(5) 0.0504(6) Uani 1 1 d . . . . .
F3 F -0.05636(14) 0.17936(14) -0.12193(6) 0.0437(5) Uani 1 1 d . . . . .
C21 C -0.01712(19) 0.0479(2) -0.23075(8) 0.0265(6) Uani 1 1 d . . . . .
C22 C -0.0288(2) 0.0961(2) -0.19486(8) 0.0275(6) Uani 1 1 d . . . . .
C23 C -0.01305(18) 0.0472(2) -0.15827(8) 0.0277(6) Uani 1 1 d . . . . .
C24 C -0.0253(2) 0.0909(2) -0.12336(9) 0.0345(7) Uani 1 1 d . . . . .
C25 C -0.0114(2) 0.0458(3) -0.08883(8) 0.0372(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.911(3) . ?
Co C22 1.942(3) . ?
Co C21 1.960(3) . ?
Co C13 2.083(3) . ?
Co C11 2.104(3) . ?
Co C15 2.105(4) . ?
Co C12 2.108(3) . ?
Co C14 2.113(4) . ?
C1 N1 1.361(4) . ?
C1 N2 1.366(4) . ?
N1 C2 1.382(5) . ?
N1 C4 1.481(4) . ?
N2 C3 1.392(4) . ?
N2 C7 1.459(4) . ?
C2 C3 1.332(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C6 1.513(6) . ?
C4 C5 1.526(6) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.518(5) . ?
C7 C8 1.539(5) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.389(6) . ?
C11 C12 1.394(6) . ?
C11 H11A 1.0000 . ?
C12 C13 1.432(5) . ?
C12 H12A 1.0000 . ?
C13 C14 1.397(5) . ?
C13 H13A 1.0000 . ?
C14 C15 1.404(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
F1 C21 1.401(3) . ?
F2 C22 1.403(3) . ?
F4 C25 1.343(3) . ?
F3 C24 1.354(4) . ?
C21 C22 1.445(4) . ?
C21 C21 1.469(6) 2 ?
C22 C23 1.479(4) . ?
C23 C24 1.385(4) . ?
C23 C23 1.414(6) 2 ?
C24 C25 1.387(4) . ?
C25 C25 1.362(7) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co C22 94.23(13) . . ?
C1 Co C21 93.51(13) . . ?
C22 Co C21 43.47(12) . . ?
C1 Co C13 91.00(15) . . ?
C22 Co C13 160.48(13) . . ?
C21 Co C13 154.86(14) . . ?
C1 Co C11 146.59(16) . . ?
C22 Co C11 101.11(13) . . ?
C21 Co C11 117.96(14) . . ?
C13 Co C11 65.59(14) . . ?
C1 Co C15 150.71(15) . . ?
C22 Co C15 113.87(13) . . ?
C21 Co C15 101.20(13) . . ?
C13 Co C15 65.35(15) . . ?
C11 Co C15 38.52(17) . . ?
C1 Co C12 108.31(16) . . ?
C22 Co C12 120.86(13) . . ?
C21 Co C12 155.21(15) . . ?
C13 Co C12 39.94(14) . . ?
C11 Co C12 38.64(16) . . ?
C15 Co C12 65.07(16) . . ?
C1 Co C14 111.83(14) . . ?
C22 Co C14 150.12(13) . . ?
C21 Co C14 117.48(13) . . ?
C13 Co C14 38.89(15) . . ?
C11 Co C14 65.01(15) . . ?
C15 Co C14 38.88(14) . . ?
C12 Co C14 65.67(15) . . ?
N1 C1 N2 104.0(3) . . ?
N1 C1 Co 128.5(2) . . ?
N2 C1 Co 127.4(2) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 124.8(3) . . ?
C2 N1 C4 123.7(3) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C7 125.5(3) . . ?
C3 N2 C7 123.5(3) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N1 C4 C6 111.2(4) . . ?
N1 C4 C5 108.5(3) . . ?
C6 C4 C5 113.4(4) . . ?
N1 C4 H4A 107.9 . . ?
C6 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 112.8(3) . . ?
N2 C7 C8 109.4(3) . . ?
C9 C7 C8 111.7(3) . . ?
N2 C7 H7A 107.5 . . ?
C9 C7 H7A 107.5 . . ?
C8 C7 H7A 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 C12 109.1(3) . . ?
C15 C11 Co 70.8(2) . . ?
C12 C11 Co 70.8(2) . . ?
C15 C11 H11A 125.5 . . ?
C12 C11 H11A 125.5 . . ?
Co C11 H11A 125.5 . . ?
C11 C12 C13 106.8(4) . . ?
C11 C12 Co 70.5(2) . . ?
C13 C12 Co 69.10(19) . . ?
C11 C12 H12A 126.6 . . ?
C13 C12 H12A 126.6 . . ?
Co C12 H12A 126.6 . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 Co 71.68(19) . . ?
C12 C13 Co 70.95(19) . . ?
C14 C13 H13A 126.0 . . ?
C12 C13 H13A 126.0 . . ?
Co C13 H13A 126.0 . . ?
C13 C14 C15 107.7(4) . . ?
C13 C14 Co 69.4(2) . . ?
C15 C14 Co 70.3(2) . . ?
C13 C14 H14A 126.2 . . ?
C15 C14 H14A 126.2 . . ?
Co C14 H14A 126.2 . . ?
C11 C15 C14 108.5(4) . . ?
C11 C15 Co 70.7(2) . . ?
C14 C15 Co 70.8(2) . . ?
C11 C15 H15A 125.8 . . ?
C14 C15 H15A 125.8 . . ?
Co C15 H15A 125.8 . . ?
F1 C21 C22 114.7(2) . . ?
F1 C21 C21 111.5(2) . 2 ?
C22 C21 C21 119.49(16) . 2 ?
F1 C21 Co 116.71(18) . . ?
C22 C21 Co 67.61(15) . . ?
C21 C21 Co 120.6(3) 2 . ?
F2 C22 C21 115.1(2) . . ?
F2 C22 C23 110.5(2) . . ?
C21 C22 C23 120.3(2) . . ?
F2 C22 Co 120.52(19) . . ?
C21 C22 Co 68.92(15) . . ?
C23 C22 Co 116.32(19) . . ?
C24 C23 C23 118.20(19) . 2 ?
C24 C23 C22 121.7(3) . . ?
C23 C23 C22 120.05(16) 2 . ?
F3 C24 C23 120.3(3) . . ?
F3 C24 C25 117.3(3) . . ?
C23 C24 C25 122.4(3) . . ?
F4 C25 C25 120.42(18) . 2 ?
F4 C25 C24 120.2(3) . . ?
C25 C25 C24 119.36(19) 2 . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2050397'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 Co F7 N2'
_chemical_formula_sum            'C21 H21 Co F7 N2'
_chemical_formula_weight         493.33

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'
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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.119(15)
_cell_length_b                   26.21(4)
_cell_length_c                   9.776(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.734(18)
_cell_angle_gamma                90
_cell_volume                     2296(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5320
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      26.75

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2535
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         27.180
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2535
_reflns_number_gt                2417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.998

_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.9345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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   0.48(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2535
_refine_ls_number_parameters     285
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Co Co 0.47678(4) 0.17175(2) 0.10424(6) 0.02607(12) Uani 1 1 d . . . . .
C1 C 0.6316(4) 0.11720(12) 0.1343(3) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.6403(3) 0.07426(11) 0.2208(3) 0.0289(6) Uani 1 1 d . . . . .
N2 N 0.7562(3) 0.11372(11) 0.0725(3) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.7697(4) 0.04450(14) 0.2126(4) 0.0350(8) Uani 1 1 d . . . . .
H2A H 0.799732 0.013775 0.261454 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8425(4) 0.06929(14) 0.1195(4) 0.0344(8) Uani 1 1 d . . . . .
H3A H 0.932536 0.058840 0.092116 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5317(4) 0.06322(14) 0.3181(4) 0.0329(7) Uani 1 1 d . . . . .
H4A H 0.445947 0.087422 0.294885 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4689(6) 0.00747(17) 0.2967(6) 0.0530(11) Uani 1 1 d . . . . .
H5A H 0.423421 0.002439 0.198655 0.079 Uiso 1 1 calc R U . . .
H5B H 0.393541 0.002147 0.354847 0.079 Uiso 1 1 calc R U . . .
H5C H 0.550525 -0.016994 0.323267 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6111(5) 0.07359(17) 0.4725(4) 0.0453(10) Uani 1 1 d . . . . .
H6A H 0.658293 0.107319 0.478621 0.068 Uiso 1 1 calc R U . . .
H6B H 0.687357 0.047442 0.501639 0.068 Uiso 1 1 calc R U . . .
H6C H 0.537213 0.072481 0.533483 0.068 Uiso 1 1 calc R U . . .
C7 C 0.7978(4) 0.15321(15) -0.0276(4) 0.0358(8) Uani 1 1 d . . . . .
H7A H 0.720940 0.180853 -0.037914 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7936(6) 0.1290(2) -0.1744(5) 0.0523(11) Uani 1 1 d . . . . .
H8A H 0.691552 0.118125 -0.213275 0.078 Uiso 1 1 calc R U . . .
H8B H 0.860448 0.099447 -0.165794 0.078 Uiso 1 1 calc R U . . .
H8C H 0.826183 0.154342 -0.236208 0.078 Uiso 1 1 calc R U . . .
C9 C 0.9535(5) 0.17791(18) 0.0372(6) 0.0505(11) Uani 1 1 d . . . . .
H9A H 0.947877 0.193061 0.127679 0.076 Uiso 1 1 calc R U . . .
H9B H 0.978080 0.204446 -0.025495 0.076 Uiso 1 1 calc R U . . .
H9C H 1.030978 0.151521 0.049404 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3473(4) 0.21224(16) 0.2342(4) 0.0397(8) Uani 1 1 d . . . . .
H11A H 0.257847 0.198726 0.267860 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5018(4) 0.20722(15) 0.3053(4) 0.0381(8) Uani 1 1 d . . . . .
H12A H 0.536576 0.189973 0.396838 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5973(5) 0.23370(15) 0.2225(5) 0.0416(9) Uani 1 1 d . . . . .
H13A H 0.708209 0.237364 0.247135 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5021(6) 0.25444(14) 0.1010(6) 0.0470(11) Uani 1 1 d . . . . .
H14A H 0.535363 0.274793 0.025825 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3459(5) 0.23974(15) 0.1063(4) 0.0420(9) Uani 1 1 d . . . . .
H15A H 0.255281 0.249138 0.036506 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3684(4) 0.14378(12) -0.0762(4) 0.0274(6) Uani 1 1 d . . . . .
C22 C 0.2688(4) 0.10164(13) -0.0861(4) 0.0297(7) Uani 1 1 d . . . . .
C23 C 0.1826(4) 0.08233(13) -0.2128(4) 0.0332(7) Uani 1 1 d . . . . .
C24 C 0.1938(4) 0.10429(14) -0.3429(4) 0.0336(7) Uani 1 1 d . . . . .
C25 C 0.2947(4) 0.14690(15) -0.3374(4) 0.0340(7) Uani 1 1 d . . . . .
C26 C 0.3778(4) 0.16515(13) -0.2090(4) 0.0319(7) Uani 1 1 d . . . . .
C27 C 0.1025(5) 0.08598(17) -0.4846(4) 0.0434(9) Uani 1 1 d . . . . .
F1 F 0.2483(3) 0.07639(9) 0.0350(3) 0.0437(6) Uani 1 1 d . . . . .
F2 F 0.0883(3) 0.04070(9) -0.2063(3) 0.0476(6) Uani 1 1 d . . . . .
F3 F 0.3099(3) 0.17120(11) -0.4599(3) 0.0525(7) Uani 1 1 d . . . . .
F4 F 0.4705(3) 0.20718(9) -0.2178(3) 0.0437(5) Uani 1 1 d . . . . .
F5 F 0.1885(4) 0.0775(2) -0.5793(4) 0.1119(18) Uani 1 1 d . . . . .
F6 F -0.0027(4) 0.12120(14) -0.5415(4) 0.0917(13) Uani 1 1 d . . . . .
F7 F 0.0226(5) 0.04211(13) -0.4764(4) 0.0869(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.992(4) . ?
Co C21 1.994(4) . ?
Co C15 2.147(5) . ?
Co C12 2.148(5) . ?
Co C11 2.166(4) . ?
Co C13 2.169(4) . ?
Co C14 2.180(5) . ?
C1 N2 1.386(5) . ?
C1 N1 1.401(5) . ?
N1 C2 1.429(5) . ?
N1 C4 1.523(5) . ?
N2 C3 1.432(5) . ?
N2 C7 1.520(5) . ?
C2 C3 1.385(6) . ?
C4 C5 1.569(6) . ?
C4 C6 1.571(6) . ?
C7 C8 1.563(6) . ?
C7 C9 1.581(6) . ?
C11 C15 1.441(7) . ?
C11 C12 1.456(6) . ?
C12 C13 1.469(6) . ?
C13 C14 1.441(7) . ?
C14 C15 1.485(7) . ?
C21 C22 1.422(5) . ?
C21 C26 1.431(5) . ?
C22 F1 1.399(5) . ?
C22 C23 1.430(5) . ?
C23 F2 1.398(5) . ?
C23 C24 1.417(6) . ?
C24 C25 1.441(6) . ?
C24 C27 1.553(5) . ?
C25 F3 1.386(5) . ?
C25 C26 1.423(5) . ?
C26 F4 1.401(4) . ?
C27 F5 1.339(6) . ?
C27 F7 1.371(6) . ?
C27 F6 1.372(6) . ?

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 Co C21 95.03(15) . . ?
C1 Co C15 166.94(15) . . ?
C21 Co C15 97.40(16) . . ?
C1 Co C12 102.94(16) . . ?
C21 Co C12 156.85(15) . . ?
C15 Co C12 66.20(16) . . ?
C1 Co C11 135.53(17) . . ?
C21 Co C11 117.68(17) . . ?
C15 Co C11 39.02(18) . . ?
C12 Co C11 39.46(16) . . ?
C1 Co C13 100.58(18) . . ?
C21 Co C13 149.86(17) . . ?
C15 Co C13 66.48(19) . . ?
C12 Co C13 39.77(16) . . ?
C11 Co C13 66.30(18) . . ?
C1 Co C14 129.90(18) . . ?
C21 Co C14 112.88(18) . . ?
C15 Co C14 40.1(2) . . ?
C12 Co C14 65.77(19) . . ?
C11 Co C14 65.94(18) . . ?
C13 Co C14 38.69(19) . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 Co 126.8(2) . . ?
N1 C1 Co 128.6(3) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 124.0(3) . . ?
C2 N1 C4 124.8(3) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C7 124.0(3) . . ?
C3 N2 C7 124.9(3) . . ?
C3 C2 N1 106.4(3) . . ?
C2 C3 N2 106.9(3) . . ?
N1 C4 C5 110.9(3) . . ?
N1 C4 C6 109.3(3) . . ?
C5 C4 C6 112.4(3) . . ?
N2 C7 C8 110.4(3) . . ?
N2 C7 C9 109.5(3) . . ?
C8 C7 C9 113.6(4) . . ?
C15 C11 C12 108.1(4) . . ?
C15 C11 Co 69.8(2) . . ?
C12 C11 Co 69.6(2) . . ?
C11 C12 C13 108.3(4) . . ?
C11 C12 Co 70.9(2) . . ?
C13 C12 Co 70.9(2) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 Co 71.1(2) . . ?
C12 C13 Co 69.3(2) . . ?
C13 C14 C15 107.9(4) . . ?
C13 C14 Co 70.3(2) . . ?
C15 C14 Co 68.7(2) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 Co 71.2(2) . . ?
C14 C15 Co 71.1(2) . . ?
C22 C21 C26 112.8(3) . . ?
C22 C21 Co 123.4(3) . . ?
C26 C21 Co 123.7(3) . . ?
F1 C22 C21 119.6(3) . . ?
F1 C22 C23 115.3(3) . . ?
C21 C22 C23 125.1(3) . . ?
F2 C23 C24 120.4(3) . . ?
F2 C23 C22 118.7(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C25 115.7(3) . . ?
C23 C24 C27 124.0(4) . . ?
C25 C24 C27 120.3(4) . . ?
F3 C25 C26 119.0(3) . . ?
F3 C25 C24 119.3(3) . . ?
C26 C25 C24 121.6(3) . . ?
F4 C26 C25 116.0(3) . . ?
F4 C26 C21 120.1(3) . . ?
C25 C26 C21 123.8(3) . . ?
F5 C27 F7 106.7(4) . . ?
F5 C27 F6 106.7(4) . . ?
F7 C27 F6 104.4(4) . . ?
F5 C27 C24 112.5(4) . . ?
F7 C27 C24 114.1(4) . . ?
F6 C27 C24 111.8(3) . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2050399'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 Co F5 N2'
_chemical_formula_sum            'C20 H21 Co F5 N2'
_chemical_formula_weight         443.32

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'
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                   9.1832(13)
_cell_length_b                   24.615(3)
_cell_length_c                   9.5495(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.2220(17)
_cell_angle_gamma                90
_cell_volume                     1936.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             908

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.940

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3836
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11

_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         26.086
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3836
_reflns_number_gt                3525
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.7663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3836
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Co Co 0.73393(2) 0.15168(2) 0.47111(2) 0.02317(8) Uani 1 1 d . . . . .
F1 F 0.84365(13) 0.07392(4) 0.76808(12) 0.0401(3) Uani 1 1 d . . . . .
F2 F 1.13578(15) 0.05806(5) 1.00710(12) 0.0490(3) Uani 1 1 d . . . . .
F3 F 1.40178(14) 0.11080(6) 1.01880(14) 0.0601(4) Uani 1 1 d . . . . .
F4 F 1.36739(14) 0.18325(6) 0.78929(15) 0.0607(4) Uani 1 1 d . . . . .
F5 F 1.07529(14) 0.20204(5) 0.55384(13) 0.0461(3) Uani 1 1 d . . . . .
C1 C 0.75979(17) 0.10390(6) 0.32371(17) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.71899(16) 0.05058(5) 0.30012(16) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.81235(16) 0.11551(5) 0.21432(15) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.7445(2) 0.02981(7) 0.1781(2) 0.0341(4) Uani 1 1 d . . . . .
H2A H 0.723937 -0.006350 0.139394 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8036(2) 0.07043(7) 0.1248(2) 0.0324(4) Uani 1 1 d . . . . .
H3A H 0.833649 0.068563 0.041682 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6597(2) 0.01814(7) 0.3942(2) 0.0290(3) Uani 1 1 d . . . . .
H4A H 0.641834 0.043425 0.467133 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7860(3) -0.02335(8) 0.4921(2) 0.0427(4) Uani 1 1 d . . . . .
H5A H 0.888259 -0.004781 0.556803 0.064 Uiso 1 1 calc R U . . .
H5B H 0.803304 -0.049376 0.423241 0.064 Uiso 1 1 calc R U . . .
H5C H 0.747850 -0.042677 0.559357 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4976(2) -0.00768(8) 0.2893(2) 0.0434(5) Uani 1 1 d . . . . .
H6A H 0.420026 0.020706 0.229808 0.065 Uiso 1 1 calc R U . . .
H6B H 0.456227 -0.027468 0.353305 0.065 Uiso 1 1 calc R U . . .
H6C H 0.511821 -0.032946 0.216976 0.065 Uiso 1 1 calc R U . . .
C7 C 0.87705(19) 0.16870(6) 0.19663(19) 0.0265(3) Uani 1 1 d . . . . .
H7A H 0.864821 0.194895 0.270773 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0575(2) 0.16315(8) 0.2400(2) 0.0385(4) Uani 1 1 d . . . . .
H8A H 1.113916 0.147438 0.344726 0.058 Uiso 1 1 calc R U . . .
H8B H 1.102924 0.199059 0.238620 0.058 Uiso 1 1 calc R U . . .
H8C H 1.071473 0.139392 0.164478 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7817(2) 0.19031(8) 0.0319(2) 0.0393(4) Uani 1 1 d . . . . .
H9A H 0.666485 0.192779 0.007773 0.059 Uiso 1 1 calc R U . . .
H9B H 0.794760 0.165654 -0.042363 0.059 Uiso 1 1 calc R U . . .
H9C H 0.822220 0.226436 0.023863 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4820(2) 0.15921(9) 0.3716(3) 0.0477(5) Uani 1 1 d . . . . .
H11A H 0.401741 0.132656 0.298893 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5500(2) 0.20398(8) 0.3274(2) 0.0432(5) Uani 1 1 d . . . . .
H12A H 0.526061 0.214459 0.218153 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6517(3) 0.23193(7) 0.4626(2) 0.0434(5) Uani 1 1 d . . . . .
H13A H 0.714393 0.265703 0.467660 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6515(3) 0.20362(8) 0.5915(2) 0.0436(5) Uani 1 1 d . . . . .
H14A H 0.712860 0.214304 0.703580 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5423(3) 0.15991(9) 0.5343(3) 0.0481(5) Uani 1 1 d . . . . .
H15A H 0.513931 0.133703 0.598476 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9454(2) 0.13740(6) 0.64519(18) 0.0266(3) Uani 1 1 d . . . . .
C22 C 0.9711(2) 0.10218(7) 0.76658(19) 0.0299(4) Uani 1 1 d . . . . .
C23 C 1.1202(2) 0.09318(7) 0.8923(2) 0.0353(4) Uani 1 1 d . . . . .
C24 C 1.2545(2) 0.11967(8) 0.8990(2) 0.0395(4) Uani 1 1 d . . . . .
C25 C 1.2368(2) 0.15562(8) 0.7822(2) 0.0393(4) Uani 1 1 d . . . . .
C26 C 1.0851(2) 0.16412(7) 0.6614(2) 0.0329(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.9279(15) . ?
Co C21 1.9505(16) . ?
Co C14 2.0730(17) . ?
Co C12 2.0844(18) . ?
Co C11 2.0853(19) . ?
Co C13 2.1034(18) . ?
Co C15 2.1077(19) . ?
F1 C22 1.367(2) . ?
F2 C23 1.353(2) . ?
F3 C24 1.348(2) . ?
F4 C25 1.354(2) . ?
F5 C26 1.361(2) . ?
C1 N1 1.356(2) . ?
C1 N2 1.3607(19) . ?
N1 C2 1.384(2) . ?
N1 C4 1.474(2) . ?
N2 C3 1.381(2) . ?
N2 C7 1.478(2) . ?
C2 C3 1.341(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.518(2) . ?
C4 C6 1.519(2) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.519(2) . ?
C7 C8 1.526(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.400(3) . ?
C11 C12 1.420(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.396(3) . ?
C12 H12A 1.0000 . ?
C13 C14 1.415(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.406(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C21 C22 1.382(2) . ?
C21 C26 1.389(2) . ?
C22 C23 1.383(2) . ?
C23 C24 1.372(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co C21 96.60(6) . . ?
C1 Co C14 166.92(7) . . ?
C21 Co C14 96.23(7) . . ?
C1 Co C12 102.79(7) . . ?
C21 Co C12 152.16(8) . . ?
C14 Co C12 66.18(7) . . ?
C1 Co C11 101.03(7) . . ?
C21 Co C11 152.96(8) . . ?
C14 Co C11 66.07(9) . . ?
C12 Co C11 39.83(9) . . ?
C1 Co C13 134.65(7) . . ?
C21 Co C13 114.03(8) . . ?
C14 Co C13 39.60(8) . . ?
C12 Co C13 38.93(8) . . ?
C11 Co C13 65.91(9) . . ?
C1 Co C15 130.96(8) . . ?
C21 Co C15 114.59(8) . . ?
C14 Co C15 39.30(9) . . ?
C12 Co C15 65.99(8) . . ?
C11 Co C15 39.02(9) . . ?
C13 Co C15 65.79(8) . . ?
N1 C1 N2 103.98(12) . . ?
N1 C1 Co 126.70(11) . . ?
N2 C1 Co 129.22(11) . . ?
C1 N1 C2 111.12(13) . . ?
C1 N1 C4 124.91(13) . . ?
C2 N1 C4 123.95(13) . . ?
C1 N2 C3 111.27(13) . . ?
C1 N2 C7 124.80(13) . . ?
C3 N2 C7 123.89(13) . . ?
C3 C2 N1 106.94(14) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 106.70(14) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
N1 C4 C5 110.61(14) . . ?
N1 C4 C6 110.06(14) . . ?
C5 C4 C6 112.60(16) . . ?
N1 C4 H4A 107.8 . . ?
C5 C4 H4A 107.8 . . ?
C6 C4 H4A 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.58(14) . . ?
N2 C7 C8 109.44(13) . . ?
C9 C7 C8 111.86(14) . . ?
N2 C7 H7A 108.3 . . ?
C9 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 C12 108.07(19) . . ?
C15 C11 Co 71.35(12) . . ?
C12 C11 Co 70.05(11) . . ?
C15 C11 H11A 125.9 . . ?
C12 C11 H11A 125.9 . . ?
Co C11 H11A 125.9 . . ?
C13 C12 C11 108.05(18) . . ?
C13 C12 Co 71.27(11) . . ?
C11 C12 Co 70.12(11) . . ?
C13 C12 H12A 126.0 . . ?
C11 C12 H12A 126.0 . . ?
Co C12 H12A 126.0 . . ?
C12 C13 C14 107.72(19) . . ?
C12 C13 Co 69.80(10) . . ?
C14 C13 Co 69.04(10) . . ?
C12 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Co C13 H13A 126.1 . . ?
C15 C14 C13 108.32(18) . . ?
C15 C14 Co 71.68(11) . . ?
C13 C14 Co 71.36(10) . . ?
C15 C14 H14A 125.8 . . ?
C13 C14 H14A 125.8 . . ?
Co C14 H14A 125.8 . . ?
C11 C15 C14 107.72(18) . . ?
C11 C15 Co 69.63(11) . . ?
C14 C15 Co 69.02(11) . . ?
C11 C15 H15A 126.1 . . ?
C14 C15 H15A 126.1 . . ?
Co C15 H15A 126.1 . . ?
C22 C21 C26 113.39(15) . . ?
C22 C21 Co 124.39(13) . . ?
C26 C21 Co 122.17(13) . . ?
F1 C22 C21 119.90(15) . . ?
F1 C22 C23 115.68(16) . . ?
C21 C22 C23 124.42(17) . . ?
F2 C23 C24 119.67(16) . . ?
F2 C23 C22 121.01(17) . . ?
C24 C23 C22 119.31(17) . . ?
F3 C24 C23 120.44(19) . . ?
F3 C24 C25 120.48(18) . . ?
C23 C24 C25 119.08(16) . . ?
F4 C25 C24 119.83(17) . . ?
F4 C25 C26 120.76(19) . . ?
C24 C25 C26 119.39(17) . . ?
F5 C26 C25 116.22(16) . . ?
F5 C26 C21 119.41(16) . . ?
C25 C26 C21 124.36(18) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_compound_11
_database_code_depnum_ccdc_archive 'CCDC 2050394'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 Co F7 N2'
_chemical_formula_sum            'C26 H31 Co F7 N2'
_chemical_formula_weight         563.46

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'
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                   10.0164(19)
_cell_length_b                   18.981(4)
_cell_length_c                   14.424(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.075(3)
_cell_angle_gamma                90
_cell_volume                     2635.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9009
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.22

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1164

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.718

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5245
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         26.120
_diffrn_reflns_theta_full        26.000
_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             5245
_reflns_number_gt                4196
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+2.7496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5245
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Co Co 0.75581(5) 0.35212(2) 0.87204(3) 0.04595(19) Uani 1 1 d . . . . .
F1 F 0.8499(2) 0.19275(12) 0.89118(18) 0.0633(6) Uani 1 1 d . . . . .
C1 C 0.7177(3) 0.35444(17) 0.7329(2) 0.0440(7) Uani 1 1 d . . . . .
N1 N 0.6092(3) 0.38580(16) 0.6680(2) 0.0484(7) Uani 1 1 d . . . . .
F2 F 0.7139(3) 0.07600(12) 0.89134(19) 0.0733(7) Uani 1 1 d . . . . .
N2 N 0.7911(3) 0.32402(16) 0.6768(2) 0.0501(7) Uani 1 1 d . . . . .
C2 C 0.6152(5) 0.3751(2) 0.5750(3) 0.0623(10) Uani 1 1 d . . . . .
H2A H 0.550827 0.391752 0.517710 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7292(5) 0.3368(2) 0.5807(3) 0.0638(10) Uani 1 1 d . . . . .
H3A H 0.761422 0.321246 0.528136 0.077 Uiso 1 1 calc R U . . .
F3 F 0.3013(3) 0.20576(18) 0.8596(2) 0.0928(9) Uani 1 1 d . . . . .
C4 C 0.4997(4) 0.4265(2) 0.6930(3) 0.0546(9) Uani 1 1 d . . . . .
H4A H 0.521585 0.427655 0.764985 0.065 Uiso 1 1 calc R U . . .
F4 F 0.4404(3) 0.32391(15) 0.8628(2) 0.0803(8) Uani 1 1 d . . . . .
C5 C 0.3582(4) 0.3911(3) 0.6544(4) 0.0756(12) Uani 1 1 d . . . . .
H5A H 0.363402 0.342481 0.677800 0.113 Uiso 1 1 calc R U . . .
H5B H 0.332002 0.391231 0.583700 0.113 Uiso 1 1 calc R U . . .
H5C H 0.288475 0.417046 0.676878 0.113 Uiso 1 1 calc R U . . .
F5 F 0.3306(5) 0.0599(2) 0.7864(3) 0.1378(16) Uani 1 1 d . . . . .
C6 C 0.4978(5) 0.5024(2) 0.6579(4) 0.0807(14) Uani 1 1 d . . . . .
H6A H 0.592173 0.521702 0.677784 0.121 Uiso 1 1 calc R U . . .
H6B H 0.436945 0.530749 0.685875 0.121 Uiso 1 1 calc R U . . .
H6C H 0.462981 0.503503 0.587334 0.121 Uiso 1 1 calc R U . . .
F6 F 0.4928(4) 0.01039(17) 0.8822(3) 0.1142(12) Uani 1 1 d . . . . .
C7 C 0.9174(4) 0.2821(2) 0.7137(3) 0.0582(9) Uani 1 1 d . . . . .
H7A H 0.942452 0.283071 0.785780 0.070 Uiso 1 1 calc R U . . .
F7 F 0.3542(4) 0.06755(17) 0.9372(3) 0.1120(12) Uani 1 1 d . . . . .
C8 C 1.0372(5) 0.3143(3) 0.6824(4) 0.0849(14) Uani 1 1 d . . . . .
H8A H 1.048479 0.363796 0.702510 0.127 Uiso 1 1 calc R U . . .
H8B H 1.017251 0.311467 0.612047 0.127 Uiso 1 1 calc R U . . .
H8C H 1.122956 0.288487 0.712497 0.127 Uiso 1 1 calc R U . . .
C9 C 0.8911(5) 0.2058(2) 0.6813(4) 0.0759(12) Uani 1 1 d . . . . .
H9A H 0.811344 0.187588 0.700706 0.114 Uiso 1 1 calc R U . . .
H9B H 0.973515 0.177451 0.711347 0.114 Uiso 1 1 calc R U . . .
H9C H 0.871553 0.203229 0.610934 0.114 Uiso 1 1 calc R U . . .
C10 C 0.6531(4) 0.26556(19) 0.8751(2) 0.0493(8) Uani 1 1 d . . . . .
C11 C 0.7113(4) 0.19930(19) 0.8828(2) 0.0496(8) Uani 1 1 d . . . . .
C12 C 0.6417(4) 0.1369(2) 0.8828(3) 0.0537(9) Uani 1 1 d . . . . .
C13 C 0.5016(4) 0.1360(2) 0.8745(3) 0.0588(10) Uani 1 1 d . . . . .
C14 C 0.4391(4) 0.2015(3) 0.8679(3) 0.0618(10) Uani 1 1 d . . . . .
C15 C 0.5121(4) 0.2627(2) 0.8690(3) 0.0554(9) Uani 1 1 d . . . . .
C20 C 0.8805(5) 0.3557(2) 1.0145(3) 0.0677(11) Uani 1 1 d . . . . .
C21 C 0.9533(4) 0.3842(3) 0.9550(3) 0.0695(12) Uani 1 1 d . . . . .
C22 C 0.8676(5) 0.4450(2) 0.9061(3) 0.0692(12) Uani 1 1 d . . . . .
C23 C 0.7539(5) 0.4492(2) 0.9440(3) 0.0668(11) Uani 1 1 d . . . . .
C24 C 0.7592(6) 0.3943(3) 1.0073(3) 0.0759(12) Uani 1 1 d . . . . .
C25 C 0.9270(7) 0.2952(3) 1.0847(4) 0.103(2) Uani 1 1 d . . . . .
H25A H 0.957336 0.313678 1.150724 0.155 Uiso 1 1 calc R U . . .
H25B H 1.004252 0.270380 1.069840 0.155 Uiso 1 1 calc R U . . .
H25C H 0.849348 0.262562 1.079042 0.155 Uiso 1 1 calc R U . . .
C26 C 1.0905(6) 0.3618(4) 0.9463(5) 0.124(3) Uani 1 1 d . . . . .
H26A H 1.163212 0.378444 1.002483 0.187 Uiso 1 1 calc R U . . .
H26B H 1.105629 0.381843 0.887426 0.187 Uiso 1 1 calc R U . . .
H26C H 1.093573 0.310281 0.943217 0.187 Uiso 1 1 calc R U . . .
C27 C 0.9062(8) 0.4948(3) 0.8374(4) 0.115(2) Uani 1 1 d . . . . .
H27A H 0.966832 0.531768 0.873776 0.173 Uiso 1 1 calc R U . . .
H27B H 0.821869 0.516206 0.795567 0.173 Uiso 1 1 calc R U . . .
H27C H 0.955138 0.469014 0.797844 0.173 Uiso 1 1 calc R U . . .
C28 C 0.6394(7) 0.5053(3) 0.9219(5) 0.107(2) Uani 1 1 d . . . . .
H28A H 0.649330 0.535376 0.978679 0.160 Uiso 1 1 calc R U . . .
H28B H 0.548282 0.482306 0.905528 0.160 Uiso 1 1 calc R U . . .
H28C H 0.647343 0.534223 0.867369 0.160 Uiso 1 1 calc R U . . .
C29 C 0.6564(7) 0.3783(4) 1.0651(4) 0.109(2) Uani 1 1 d . . . . .
H29A H 0.683051 0.404311 1.126100 0.164 Uiso 1 1 calc R U . . .
H29B H 0.657015 0.327634 1.078357 0.164 Uiso 1 1 calc R U . . .
H29C H 0.562875 0.392628 1.027875 0.164 Uiso 1 1 calc R U . . .
C16 C 0.4175(5) 0.0706(3) 0.8701(3) 0.0754(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.936(3) . ?
Co C10 1.945(4) . ?
Co C22 2.074(4) . ?
Co C20 2.090(4) . ?
Co C21 2.099(4) . ?
Co C24 2.100(4) . ?
Co C23 2.118(4) . ?
F1 C11 1.366(4) . ?
C1 N1 1.360(4) . ?
C1 N2 1.363(4) . ?
N1 C2 1.374(5) . ?
N1 C4 1.466(5) . ?
F2 C12 1.352(4) . ?
N2 C3 1.374(5) . ?
N2 C7 1.465(5) . ?
C2 C3 1.337(6) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
F3 C14 1.354(4) . ?
C4 C6 1.526(6) . ?
C4 C5 1.527(6) . ?
C4 H4A 1.0000 . ?
F4 C15 1.357(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F5 C16 1.294(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F6 C16 1.353(6) . ?
C7 C9 1.522(6) . ?
C7 C8 1.522(6) . ?
C7 H7A 1.0000 . ?
F7 C16 1.298(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.378(5) . ?
C10 C15 1.392(5) . ?
C11 C12 1.374(5) . ?
C12 C13 1.375(6) . ?
C13 C14 1.384(6) . ?
C13 C16 1.492(6) . ?
C14 C15 1.370(6) . ?
C20 C21 1.381(7) . ?
C20 C24 1.396(7) . ?
C20 C25 1.517(6) . ?
C21 C26 1.477(7) . ?
C21 C22 1.494(7) . ?
C22 C23 1.396(6) . ?
C22 C27 1.495(6) . ?
C23 C24 1.377(7) . ?
C23 C28 1.533(7) . ?
C24 C29 1.525(7) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1 Co C10 95.10(14) . . ?
C1 Co C22 99.47(15) . . ?
C10 Co C22 165.26(15) . . ?
C1 Co C20 155.66(18) . . ?
C10 Co C20 100.44(16) . . ?
C22 Co C20 66.60(17) . . ?
C1 Co C21 117.95(17) . . ?
C10 Co C21 130.76(18) . . ?
C22 Co C21 41.96(19) . . ?
C20 Co C21 38.51(19) . . ?
C1 Co C24 154.38(18) . . ?
C10 Co C24 99.99(17) . . ?
C22 Co C24 65.61(18) . . ?
C20 Co C24 38.94(19) . . ?
C21 Co C24 65.74(19) . . ?
C1 Co C23 117.53(16) . . ?
C10 Co C23 130.33(17) . . ?
C22 Co C23 38.87(18) . . ?
C20 Co C23 64.73(18) . . ?
C21 Co C23 66.59(18) . . ?
C24 Co C23 38.10(18) . . ?
N1 C1 N2 103.6(3) . . ?
N1 C1 Co 127.9(3) . . ?
N2 C1 Co 128.4(3) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C4 124.8(3) . . ?
C2 N1 C4 123.8(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C7 124.6(3) . . ?
C3 N2 C7 124.4(3) . . ?
C3 C2 N1 106.7(4) . . ?
C3 C2 H2A 126.7 . . ?
N1 C2 H2A 126.7 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
N1 C4 C6 110.9(3) . . ?
N1 C4 C5 111.1(3) . . ?
C6 C4 C5 111.6(4) . . ?
N1 C4 H4A 107.7 . . ?
C6 C4 H4A 107.7 . . ?
C5 C4 H4A 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 110.3(3) . . ?
N2 C7 C8 110.3(4) . . ?
C9 C7 C8 112.0(4) . . ?
N2 C7 H7A 108.0 . . ?
C9 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 111.6(3) . . ?
C11 C10 Co 123.9(3) . . ?
C15 C10 Co 124.5(3) . . ?
F1 C11 C12 115.2(3) . . ?
F1 C11 C10 119.2(3) . . ?
C12 C11 C10 125.7(3) . . ?
F2 C12 C11 118.6(3) . . ?
F2 C12 C13 120.3(3) . . ?
C11 C12 C13 121.1(4) . . ?
C12 C13 C14 115.2(4) . . ?
C12 C13 C16 124.4(4) . . ?
C14 C13 C16 120.4(4) . . ?
F3 C14 C15 118.6(4) . . ?
F3 C14 C13 119.4(4) . . ?
C15 C14 C13 122.0(4) . . ?
F4 C15 C14 117.0(3) . . ?
F4 C15 C10 118.7(3) . . ?
C14 C15 C10 124.3(4) . . ?
C21 C20 C24 110.3(4) . . ?
C21 C20 C25 126.4(5) . . ?
C24 C20 C25 123.1(5) . . ?
C21 C20 Co 71.1(2) . . ?
C24 C20 Co 70.9(2) . . ?
C25 C20 Co 128.4(3) . . ?
C20 C21 C26 127.2(6) . . ?
C20 C21 C22 105.3(4) . . ?
C26 C21 C22 127.5(5) . . ?
C20 C21 Co 70.4(2) . . ?
C26 C21 Co 128.3(3) . . ?
C22 C21 Co 68.1(2) . . ?
C23 C22 C21 106.4(4) . . ?
C23 C22 C27 127.8(5) . . ?
C21 C22 C27 125.5(5) . . ?
C23 C22 Co 72.3(2) . . ?
C21 C22 Co 69.9(2) . . ?
C27 C22 Co 127.0(3) . . ?
C24 C23 C22 109.3(4) . . ?
C24 C23 C28 123.6(5) . . ?
C22 C23 C28 127.1(5) . . ?
C24 C23 Co 70.2(2) . . ?
C22 C23 Co 68.9(2) . . ?
C28 C23 Co 127.6(3) . . ?
C23 C24 C20 108.7(4) . . ?
C23 C24 C29 127.2(5) . . ?
C20 C24 C29 124.0(5) . . ?
C23 C24 Co 71.7(2) . . ?
C20 C24 Co 70.2(2) . . ?
C29 C24 Co 126.3(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F5 C16 F7 110.3(4) . . ?
F5 C16 F6 101.3(5) . . ?
F7 C16 F6 103.7(4) . . ?
F5 C16 C13 113.3(4) . . ?
F7 C16 C13 113.1(4) . . ?
F6 C16 C13 114.2(4) . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_compound_19
_database_code_depnum_ccdc_archive 'CCDC 2050398'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Co F8 N2'
_chemical_formula_sum            'C24 H21 Co F8 N2'
_chemical_formula_weight         548.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.537(2)
_cell_length_b                   12.969(3)
_cell_length_c                   16.378(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2238.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6268
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2520
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         26.150
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2520
_reflns_number_gt                2353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.1554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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   0.50(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2520
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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
Co Co 0.68965(4) 0.34498(3) 0.21091(3) 0.03233(13) Uani 1 1 d . . . . .
C1 C 0.5131(4) 0.3192(4) 0.1529(3) 0.0598(12) Uani 1 1 d . . . . .
H1A H 0.497533 0.272434 0.105419 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5080(4) 0.2918(3) 0.2348(4) 0.0636(14) Uani 1 1 d . . . . .
H2A H 0.486856 0.221447 0.255810 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5301(4) 0.3780(4) 0.2832(3) 0.0642(13) Uani 1 1 d . . . . .
H3A H 0.526451 0.381997 0.344153 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5550(4) 0.4594(3) 0.2283(4) 0.0661(14) Uani 1 1 d . . . . .
H4A H 0.572976 0.532543 0.243751 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5433(4) 0.4218(4) 0.1487(4) 0.0630(13) Uani 1 1 d . . . . .
H5A H 0.553032 0.463062 0.097548 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7560(3) 0.2100(2) 0.23159(19) 0.0294(7) Uani 1 1 d . . . . .
N1 N 0.7874(3) 0.16768(19) 0.30458(15) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.7725(3) 0.1330(2) 0.17687(16) 0.0345(6) Uani 1 1 d . . . . .
C12 C 0.8237(4) 0.0662(2) 0.2949(2) 0.0426(8) Uani 1 1 d . . . . .
H12A H 0.850266 0.020434 0.336875 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8145(4) 0.0444(2) 0.2155(2) 0.0431(8) Uani 1 1 d . . . . .
H13A H 0.833327 -0.019749 0.190304 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7719(4) 0.2172(3) 0.3856(2) 0.0380(8) Uani 1 1 d . . . . .
H14A H 0.751514 0.291611 0.376388 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8925(4) 0.2117(3) 0.4345(2) 0.0494(10) Uani 1 1 d . . . . .
H15A H 0.961970 0.242895 0.403253 0.074 Uiso 1 1 calc R U . . .
H15B H 0.912848 0.139431 0.446110 0.074 Uiso 1 1 calc R U . . .
H15C H 0.881420 0.249179 0.485941 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6598(4) 0.1682(3) 0.4289(2) 0.0539(11) Uani 1 1 d . . . . .
H16A H 0.583085 0.177165 0.395758 0.081 Uiso 1 1 calc R U . . .
H16B H 0.647681 0.201294 0.482104 0.081 Uiso 1 1 calc R U . . .
H16C H 0.676078 0.094464 0.436740 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7413(4) 0.1381(3) 0.0893(2) 0.0426(8) Uani 1 1 d . . . . .
H17A H 0.720205 0.211333 0.075695 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6261(5) 0.0727(4) 0.0706(3) 0.0605(12) Uani 1 1 d . . . . .
H18A H 0.554899 0.094915 0.104772 0.091 Uiso 1 1 calc R U . . .
H18B H 0.645479 0.000152 0.081953 0.091 Uiso 1 1 calc R U . . .
H18C H 0.603403 0.080466 0.012885 0.091 Uiso 1 1 calc R U . . .
C19 C 0.8544(5) 0.1063(4) 0.0380(2) 0.0588(12) Uani 1 1 d . . . . .
H19A H 0.924645 0.154388 0.047419 0.088 Uiso 1 1 calc R U . . .
H19B H 0.830874 0.107600 -0.019927 0.088 Uiso 1 1 calc R U . . .
H19C H 0.880756 0.036481 0.053192 0.088 Uiso 1 1 calc R U . . .
C21 C 0.8463(3) 0.4172(2) 0.2390(2) 0.0318(7) Uani 1 1 d . . . . .
C22 C 0.8424(3) 0.3874(3) 0.1531(2) 0.0352(8) Uani 1 1 d . . . . .
C23 C 0.8326(4) 0.4702(3) 0.0941(2) 0.0438(9) Uani 1 1 d . . . . .
C24 C 0.8202(4) 0.5684(3) 0.1153(3) 0.0468(9) Uani 1 1 d . . . . .
C25 C 0.8227(3) 0.6024(2) 0.1995(3) 0.0421(8) Uani 1 1 d . . . . .
C26 C 0.8393(3) 0.5272(2) 0.2613(2) 0.0376(8) Uani 1 1 d . . . . .
C27 C 0.8456(4) 0.5592(3) 0.3413(3) 0.0441(9) Uani 1 1 d . . . . .
C28 C 0.8337(4) 0.6620(3) 0.3626(3) 0.0506(10) Uani 1 1 d . . . . .
C29 C 0.8150(4) 0.7346(2) 0.3022(3) 0.0510(10) Uani 1 1 d . . . . .
C30 C 0.8096(4) 0.7055(3) 0.2228(3) 0.0493(10) Uani 1 1 d . . . . .
F1 F 0.93861(17) 0.36580(13) 0.28388(12) 0.0371(4) Uani 1 1 d . . . . .
F2 F 0.93003(19) 0.31495(15) 0.12788(13) 0.0438(5) Uani 1 1 d . . . . .
F3 F 0.8359(3) 0.4433(2) 0.01492(14) 0.0617(7) Uani 1 1 d . . . . .
F4 F 0.8003(3) 0.63910(19) 0.05586(17) 0.0727(8) Uani 1 1 d . . . . .
F5 F 0.8603(3) 0.48996(17) 0.40202(14) 0.0547(6) Uani 1 1 d . . . . .
F6 F 0.8386(3) 0.69128(19) 0.44086(16) 0.0682(8) Uani 1 1 d . . . . .
F7 F 0.8018(2) 0.83415(16) 0.32363(19) 0.0692(8) Uani 1 1 d . . . . .
F8 F 0.7927(3) 0.78065(16) 0.16670(19) 0.0678(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C11 1.915(3) . ?
Co C22 1.947(3) . ?
Co C21 1.953(3) . ?
Co C2 2.072(4) . ?
Co C4 2.073(4) . ?
Co C5 2.099(4) . ?
Co C3 2.100(4) . ?
Co C1 2.116(4) . ?
C1 C5 1.369(7) . ?
C1 C2 1.389(8) . ?
C1 H1A 1.0000 . ?
C2 C3 1.390(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.411(7) . ?
C3 H3A 1.0000 . ?
C4 C5 1.397(8) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C11 N2 1.354(4) . ?
C11 N1 1.357(4) . ?
N1 C12 1.380(4) . ?
N1 C14 1.483(4) . ?
N2 C13 1.384(4) . ?
N2 C17 1.473(4) . ?
C12 C13 1.334(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.504(5) . ?
C14 C16 1.518(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(6) . ?
C17 C19 1.515(6) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 F1 1.390(4) . ?
C21 C22 1.460(5) . ?
C21 C26 1.474(5) . ?
C22 F2 1.380(4) . ?
C22 C23 1.449(5) . ?
C23 C24 1.327(5) . ?
C23 F3 1.343(5) . ?
C24 F4 1.353(4) . ?
C24 C25 1.448(6) . ?
C25 C30 1.397(5) . ?
C25 C26 1.418(5) . ?
C26 C27 1.376(6) . ?
C27 F5 1.349(4) . ?
C27 C28 1.384(5) . ?
C28 F6 1.337(5) . ?
C28 C29 1.381(6) . ?
C29 F7 1.345(4) . ?
C29 C30 1.355(6) . ?
C30 F8 1.350(5) . ?

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
C11 Co C22 92.43(14) . . ?
C11 Co C21 95.08(13) . . ?
C22 Co C21 43.96(15) . . ?
C11 Co C2 89.96(16) . . ?
C22 Co C2 161.7(2) . . ?
C21 Co C2 153.7(2) . . ?
C11 Co C4 151.62(18) . . ?
C22 Co C4 115.52(17) . . ?
C21 Co C4 101.71(16) . . ?
C2 Co C4 65.16(18) . . ?
C11 Co C5 141.95(18) . . ?
C22 Co C5 103.72(17) . . ?
C21 Co C5 120.49(17) . . ?
C2 Co C5 64.60(18) . . ?
C4 Co C5 39.1(2) . . ?
C11 Co C3 112.25(17) . . ?
C22 Co C3 151.46(19) . . ?
C21 Co C3 116.49(18) . . ?
C2 Co C3 38.9(2) . . ?
C4 Co C3 39.52(19) . . ?
C5 Co C3 65.7(2) . . ?
C11 Co C1 104.84(16) . . ?
C22 Co C1 123.58(19) . . ?
C21 Co C1 157.62(16) . . ?
C2 Co C1 38.7(2) . . ?
C4 Co C1 64.69(19) . . ?
C5 Co C1 37.90(19) . . ?
C3 Co C1 65.3(2) . . ?
C5 C1 C2 107.8(5) . . ?
C5 C1 Co 70.4(3) . . ?
C2 C1 Co 68.9(3) . . ?
C5 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
Co C1 H1A 126.1 . . ?
C1 C2 C3 109.8(4) . . ?
C1 C2 Co 72.3(3) . . ?
C3 C2 Co 71.6(2) . . ?
C1 C2 H2A 125.1 . . ?
C3 C2 H2A 125.1 . . ?
Co C2 H2A 125.1 . . ?
C2 C3 C4 105.6(4) . . ?
C2 C3 Co 69.4(3) . . ?
C4 C3 Co 69.2(2) . . ?
C2 C3 H3A 127.2 . . ?
C4 C3 H3A 127.2 . . ?
Co C3 H3A 127.2 . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 Co 71.4(2) . . ?
C3 C4 Co 71.3(2) . . ?
C5 C4 H4A 125.7 . . ?
C3 C4 H4A 125.7 . . ?
Co C4 H4A 125.7 . . ?
C1 C5 C4 108.2(5) . . ?
C1 C5 Co 71.7(3) . . ?
C4 C5 Co 69.4(3) . . ?
C1 C5 H5A 125.9 . . ?
C4 C5 H5A 125.9 . . ?
Co C5 H5A 125.9 . . ?
N2 C11 N1 104.7(3) . . ?
N2 C11 Co 127.2(2) . . ?
N1 C11 Co 128.0(2) . . ?
C11 N1 C12 110.7(3) . . ?
C11 N1 C14 125.9(3) . . ?
C12 N1 C14 123.1(3) . . ?
C11 N2 C13 110.5(3) . . ?
C11 N2 C17 125.6(3) . . ?
C13 N2 C17 123.7(3) . . ?
C13 C12 N1 107.1(3) . . ?
C13 C12 H12A 126.5 . . ?
N1 C12 H12A 126.5 . . ?
C12 C13 N2 107.1(3) . . ?
C12 C13 H13A 126.5 . . ?
N2 C13 H13A 126.5 . . ?
N1 C14 C15 111.3(3) . . ?
N1 C14 C16 108.8(3) . . ?
C15 C14 C16 112.9(3) . . ?
N1 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C16 C14 H14A 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 110.5(3) . . ?
N2 C17 C19 110.6(3) . . ?
C18 C17 C19 111.5(3) . . ?
N2 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C19 C17 H17A 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1 C21 C22 113.7(3) . . ?
F1 C21 C26 111.6(3) . . ?
C22 C21 C26 119.7(3) . . ?
F1 C21 Co 119.1(2) . . ?
C22 C21 Co 67.81(19) . . ?
C26 C21 Co 118.7(2) . . ?
F2 C22 C23 110.7(3) . . ?
F2 C22 C21 116.7(3) . . ?
C23 C22 C21 116.6(3) . . ?
F2 C22 Co 120.4(2) . . ?
C23 C22 Co 118.3(3) . . ?
C21 C22 Co 68.23(19) . . ?
C24 C23 F3 120.3(3) . . ?
C24 C23 C22 123.0(4) . . ?
F3 C23 C22 116.7(3) . . ?
C23 C24 F4 118.5(4) . . ?
C23 C24 C25 122.7(3) . . ?
F4 C24 C25 118.8(3) . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 C24 123.3(4) . . ?
C26 C25 C24 118.2(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C21 121.8(3) . . ?
C25 C26 C21 119.6(3) . . ?
F5 C27 C26 120.4(3) . . ?
F5 C27 C28 117.7(4) . . ?
C26 C27 C28 121.8(4) . . ?
F6 C28 C29 119.9(4) . . ?
F6 C28 C27 120.8(4) . . ?
C29 C28 C27 119.3(4) . . ?
F7 C29 C30 120.9(4) . . ?
F7 C29 C28 118.8(4) . . ?
C30 C29 C28 120.3(3) . . ?
F8 C30 C29 117.2(3) . . ?
F8 C30 C25 121.2(4) . . ?
C29 C30 C25 121.6(4) . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.168
_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_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2050396'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Co2 F6 N4'
_chemical_formula_sum            'C26 H26 Co2 F6 N4'
_chemical_formula_weight         626.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.6744(19)
_cell_length_b                   13.994(3)
_cell_length_c                   18.907(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.29(3)
_cell_angle_gamma                90
_cell_volume                     2501.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6921
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.395

_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       rotation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4847
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         26.106
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2490
_reflns_number_gt                2243
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.2130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2490
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Co Co 0.12436(2) 0.66113(2) 0.15228(2) 0.02403(10) Uani 1 1 d . . . . .
C1 C 0.0262(2) 0.74040(13) 0.07604(10) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.01445(19) 0.83701(11) 0.07706(10) 0.0333(4) Uani 1 1 d . . . . .
F1 F -0.12279(11) 0.75317(8) 0.18385(6) 0.0299(3) Uani 1 1 d . . . . .
N2 N -0.04448(18) 0.71575(12) 0.00845(9) 0.0330(4) Uani 1 1 d . . . . .
C2 C -0.0653(2) 0.87033(18) 0.01188(13) 0.0435(6) Uani 1 1 d . . . . .
H2A H -0.089211 0.935030 -0.000113 0.052 Uiso 1 1 calc R U . . .
F2 F -0.16475(12) 0.58482(8) 0.11758(6) 0.0327(3) Uani 1 1 d . . . . .
C3 C -0.1019(2) 0.79469(18) -0.03070(13) 0.0436(6) Uani 1 1 d . . . . .
H3A H -0.156998 0.795026 -0.078735 0.052 Uiso 1 1 calc R U . . .
F3 F -0.03935(14) 0.42202(8) 0.17696(6) 0.0381(3) Uani 1 1 d . . . . .
C4 C 0.0770(3) 0.89839(16) 0.13785(14) 0.0446(6) Uani 1 1 d . . . . .
H4A H 0.094771 0.860940 0.182670 0.067 Uiso 1 1 calc R U . . .
H4B H 0.011807 0.950797 0.141684 0.067 Uiso 1 1 calc R U . . .
H4C H 0.166444 0.924663 0.130013 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0576(3) 0.61902(17) -0.02022(12) 0.0440(6) Uani 1 1 d . . . . .
H5A H -0.022508 0.573605 0.018943 0.066 Uiso 1 1 calc R U . . .
H5B H -0.002040 0.612855 -0.057668 0.066 Uiso 1 1 calc R U . . .
H5C H -0.157274 0.605372 -0.041255 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2760(2) 0.55213(16) 0.16721(13) 0.0420(5) Uani 1 1 d . . . . .
H11A H 0.256221 0.481994 0.167259 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2895(2) 0.60673(18) 0.10689(14) 0.0456(6) Uani 1 1 d . . . . .
H12A H 0.280952 0.582926 0.056269 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3207(2) 0.70261(18) 0.13169(14) 0.0447(6) Uani 1 1 d . . . . .
H13A H 0.336948 0.757866 0.100928 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3289(2) 0.70559(17) 0.20631(13) 0.0405(5) Uani 1 1 d . . . . .
H14A H 0.351992 0.762801 0.238338 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2987(2) 0.61280(17) 0.22815(13) 0.0393(5) Uani 1 1 d . . . . .
H15A H 0.297994 0.592745 0.278836 0.047 Uiso 1 1 calc R U . . .
C20 C -0.01841(19) 0.68355(13) 0.21000(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C -0.03892(19) 0.59384(14) 0.17118(10) 0.0247(4) Uani 1 1 d . . . . .
C22 C -0.0175(2) 0.50582(13) 0.21429(10) 0.0252(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.9045(19) . ?
Co C21 1.9364(19) . ?
Co C20 1.9594(19) . ?
Co C15 2.081(2) . ?
Co C11 2.093(2) . ?
Co C13 2.100(2) . ?
Co C12 2.110(2) . ?
Co C14 2.118(2) . ?
C1 N1 1.357(3) . ?
C1 N2 1.359(3) . ?
N1 C2 1.388(3) . ?
N1 C4 1.459(3) . ?
F1 C20 1.414(2) . ?
N2 C3 1.379(3) . ?
N2 C5 1.454(3) . ?
C2 C3 1.332(4) . ?
C2 H2A 0.9500 . ?
F2 C21 1.414(2) . ?
C3 H3A 0.9500 . ?
F3 C22 1.362(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.402(3) . ?
C11 C15 1.410(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.432(4) . ?
C12 H12A 1.0000 . ?
C13 C14 1.397(4) . ?
C13 H13A 1.0000 . ?
C14 C15 1.412(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 1.0000 . ?
C20 C21 1.446(3) . ?
C20 C20 1.478(4) 2 ?
C21 C22 1.467(3) . ?
C22 C22 1.320(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co C21 97.36(8) . . ?
C1 Co C20 91.79(8) . . ?
C21 Co C20 43.59(8) . . ?
C1 Co C15 155.71(9) . . ?
C21 Co C15 106.74(8) . . ?
C20 Co C15 103.41(8) . . ?
C1 Co C11 138.48(9) . . ?
C21 Co C11 101.34(9) . . ?
C20 Co C11 126.76(9) . . ?
C15 Co C11 39.49(9) . . ?
C1 Co C13 91.35(9) . . ?
C21 Co C13 166.92(9) . . ?
C20 Co C13 146.25(9) . . ?
C15 Co C13 65.51(9) . . ?
C11 Co C13 65.86(9) . . ?
C1 Co C12 101.59(9) . . ?
C21 Co C12 128.14(10) . . ?
C20 Co C12 165.67(9) . . ?
C15 Co C12 65.83(10) . . ?
C11 Co C12 38.96(9) . . ?
C13 Co C12 39.78(10) . . ?
C1 Co C14 117.26(9) . . ?
C21 Co C14 140.25(8) . . ?
C20 Co C14 112.41(9) . . ?
C15 Co C14 39.29(9) . . ?
C11 Co C14 65.99(9) . . ?
C13 Co C14 38.68(10) . . ?
C12 Co C14 65.90(10) . . ?
N1 C1 N2 103.84(17) . . ?
N1 C1 Co 126.82(15) . . ?
N2 C1 Co 129.32(15) . . ?
C1 N1 C2 110.76(19) . . ?
C1 N1 C4 125.15(18) . . ?
C2 N1 C4 124.09(19) . . ?
C1 N2 C3 111.47(18) . . ?
C1 N2 C5 125.00(17) . . ?
C3 N2 C5 123.53(19) . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C15 108.1(2) . . ?
C12 C11 Co 71.16(13) . . ?
C15 C11 Co 69.77(12) . . ?
C12 C11 H11A 125.9 . . ?
C15 C11 H11A 125.9 . . ?
Co C11 H11A 125.9 . . ?
C11 C12 C13 107.1(2) . . ?
C11 C12 Co 69.88(12) . . ?
C13 C12 Co 69.74(12) . . ?
C11 C12 H12A 126.5 . . ?
C13 C12 H12A 126.5 . . ?
Co C12 H12A 126.5 . . ?
C14 C13 C12 108.7(2) . . ?
C14 C13 Co 71.35(13) . . ?
C12 C13 Co 70.48(12) . . ?
C14 C13 H13A 125.6 . . ?
C12 C13 H13A 125.6 . . ?
Co C13 H13A 125.6 . . ?
C13 C14 C15 107.3(2) . . ?
C13 C14 Co 69.97(13) . . ?
C15 C14 Co 68.93(12) . . ?
C13 C14 H14A 126.4 . . ?
C15 C14 H14A 126.4 . . ?
Co C14 H14A 126.4 . . ?
C11 C15 C14 108.7(2) . . ?
C11 C15 Co 70.74(12) . . ?
C14 C15 Co 71.78(12) . . ?
C11 C15 H15A 125.6 . . ?
C14 C15 H15A 125.6 . . ?
Co C15 H15A 125.6 . . ?
F1 C20 C21 114.19(15) . . ?
F1 C20 C20 110.87(14) . 2 ?
C21 C20 C20 119.76(10) . 2 ?
F1 C20 Co 116.81(11) . . ?
C21 C20 Co 67.36(10) . . ?
C20 C20 Co 121.67(17) 2 . ?
F2 C21 C20 116.44(15) . . ?
F2 C21 C22 108.75(15) . . ?
C20 C21 C22 117.31(15) . . ?
F2 C21 Co 121.52(12) . . ?
C20 C21 Co 69.05(10) . . ?
C22 C21 Co 119.10(13) . . ?
C22 C22 F3 120.52(9) 2 . ?
C22 C22 C21 122.91(10) 2 . ?
F3 C22 C21 116.55(15) . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2050393'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H43 Co N2 Si'
_chemical_formula_sum            'C24 H43 Co N2 Si'
_chemical_formula_weight         446.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.2939(14)
_cell_length_b                   17.2939(14)
_cell_length_c                   34.055(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10185.2(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.80

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.732

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5045
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_full        26.000
_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             5045
_reflns_number_gt                4321
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+7.1113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5045
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_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
Co Co 0.72738(2) 0.49021(2) 0.05906(2) 0.02132(8) Uani 1 1 d . . . . .
Si Si 0.62044(3) 0.36223(3) 0.11709(2) 0.02940(13) Uani 1 1 d . . . . .
C1 C 0.76840(10) 0.39453(10) 0.03897(5) 0.0240(4) Uani 1 1 d . . . . .
N1 N 0.84122(9) 0.36558(9) 0.04643(5) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.73640(8) 0.33767(8) 0.01607(4) 0.0270(3) Uani 1 1 d . . . . .
C2 C 0.85145(11) 0.29390(12) 0.02959(7) 0.0395(5) Uani 1 1 d . . . . .
H2A H 0.896567 0.262732 0.031210 0.047 Uiso 1 1 calc R U . . .
C3 C 0.78639(11) 0.27632(11) 0.01060(6) 0.0358(4) Uani 1 1 d . . . . .
H3A H 0.776350 0.230466 -0.003895 0.043 Uiso 1 1 calc R U . . .
C4 C 0.90388(11) 0.40829(12) 0.06580(6) 0.0379(5) Uani 1 1 d . . . . .
H4A H 0.882660 0.459048 0.074843 0.045 Uiso 1 1 calc R U . . .
C5 C 0.96859(12) 0.42453(14) 0.03652(9) 0.0590(7) Uani 1 1 d . . . . .
H5A H 0.947238 0.450792 0.013436 0.089 Uiso 1 1 calc R U . . .
H5B H 0.992436 0.375645 0.028442 0.089 Uiso 1 1 calc R U . . .
H5C H 1.007685 0.457595 0.048849 0.089 Uiso 1 1 calc R U . . .
C6 C 0.93407(14) 0.36509(13) 0.10169(8) 0.0560(7) Uani 1 1 d . . . . .
H6A H 0.890938 0.353432 0.119391 0.084 Uiso 1 1 calc R U . . .
H6B H 0.972031 0.397320 0.115425 0.084 Uiso 1 1 calc R U . . .
H6C H 0.958640 0.316762 0.093323 0.084 Uiso 1 1 calc R U . . .
C7 C 0.65997(11) 0.34107(11) -0.00266(5) 0.0310(4) Uani 1 1 d . . . . .
H7A H 0.631821 0.387490 0.007447 0.037 Uiso 1 1 calc R U . . .
C8 C 0.61245(12) 0.26899(12) 0.00680(7) 0.0436(5) Uani 1 1 d . . . . .
H8A H 0.608568 0.262938 0.035348 0.065 Uiso 1 1 calc R U . . .
H8B H 0.637774 0.223415 -0.004470 0.065 Uiso 1 1 calc R U . . .
H8C H 0.560533 0.274376 -0.004395 0.065 Uiso 1 1 calc R U . . .
C9 C 0.66937(14) 0.34897(14) -0.04708(6) 0.0458(5) Uani 1 1 d . . . . .
H9A H 0.703100 0.393044 -0.052906 0.069 Uiso 1 1 calc R U . . .
H9B H 0.618619 0.357342 -0.059155 0.069 Uiso 1 1 calc R U . . .
H9C H 0.692432 0.301607 -0.057685 0.069 Uiso 1 1 calc R U . . .
C11 C 0.72107(11) 0.60925(10) 0.07018(5) 0.0313(4) Uani 1 1 d . . . . .
C12 C 0.65246(11) 0.58549(10) 0.04990(6) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.67380(10) 0.55556(10) 0.01319(5) 0.0273(4) Uani 1 1 d . . . . .
C14 C 0.75670(10) 0.55941(10) 0.01072(5) 0.0255(4) Uani 1 1 d . . . . .
C15 C 0.78564(10) 0.59400(10) 0.04569(5) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.72323(16) 0.64863(13) 0.10940(6) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.706103 0.702348 0.106499 0.078 Uiso 1 1 calc R U . . .
H16B H 0.776168 0.647729 0.119652 0.078 Uiso 1 1 calc R U . . .
H16C H 0.688823 0.621561 0.127669 0.078 Uiso 1 1 calc R U . . .
C17 C 0.57107(13) 0.59732(13) 0.06426(8) 0.0496(6) Uani 1 1 d . . . . .
H17A H 0.552173 0.647820 0.055408 0.074 Uiso 1 1 calc R U . . .
H17B H 0.570279 0.595377 0.093018 0.074 Uiso 1 1 calc R U . . .
H17C H 0.537736 0.556476 0.053713 0.074 Uiso 1 1 calc R U . . .
C18 C 0.61938(13) 0.53875(13) -0.02016(7) 0.0453(5) Uani 1 1 d . . . . .
H18A H 0.601455 0.587515 -0.031655 0.068 Uiso 1 1 calc R U . . .
H18B H 0.574909 0.509438 -0.010336 0.068 Uiso 1 1 calc R U . . .
H18C H 0.646294 0.508349 -0.040234 0.068 Uiso 1 1 calc R U . . .
C19 C 0.80348(12) 0.53984(12) -0.02492(6) 0.0394(5) Uani 1 1 d . . . . .
H19A H 0.799253 0.581821 -0.044131 0.059 Uiso 1 1 calc R U . . .
H19B H 0.784018 0.491780 -0.036536 0.059 Uiso 1 1 calc R U . . .
H19C H 0.857775 0.533102 -0.017429 0.059 Uiso 1 1 calc R U . . .
C20 C 0.86822(12) 0.61585(12) 0.05377(7) 0.0425(5) Uani 1 1 d . . . . .
H20A H 0.876905 0.669588 0.045768 0.064 Uiso 1 1 calc R U . . .
H20B H 0.902752 0.581768 0.038903 0.064 Uiso 1 1 calc R U . . .
H20C H 0.878850 0.610453 0.081900 0.064 Uiso 1 1 calc R U . . .
C21 C 0.75433(11) 0.46266(11) 0.11417(5) 0.0335(4) Uani 1 1 d . . . . .
H21A H 0.784759 0.414739 0.117930 0.040 Uiso 1 1 calc R U . . .
H21B H 0.770832 0.505687 0.131411 0.040 Uiso 1 1 calc R U . . .
C22 C 0.67288(11) 0.45337(11) 0.10862(5) 0.0308(4) Uani 1 1 d . . . . .
H22A H 0.644477 0.497329 0.121109 0.037 Uiso 1 1 calc R U . . .
C23 C 0.52863(12) 0.36354(13) 0.08799(7) 0.0446(5) Uani 1 1 d . . . . .
H23A H 0.496713 0.407373 0.096350 0.067 Uiso 1 1 calc R U . . .
H23B H 0.500284 0.315236 0.092381 0.067 Uiso 1 1 calc R U . . .
H23C H 0.540825 0.368684 0.060012 0.067 Uiso 1 1 calc R U . . .
C24 C 0.59100(15) 0.35600(14) 0.17018(6) 0.0521(6) Uani 1 1 d . . . . .
H24A H 0.559402 0.401080 0.177003 0.078 Uiso 1 1 calc R U . . .
H24B H 0.637313 0.354987 0.186750 0.078 Uiso 1 1 calc R U . . .
H24C H 0.560950 0.308694 0.174427 0.078 Uiso 1 1 calc R U . . .
C25 C 0.68169(12) 0.27448(11) 0.10873(6) 0.0372(4) Uani 1 1 d . . . . .
H25A H 0.719315 0.269541 0.130104 0.056 Uiso 1 1 calc R U . . .
H25B H 0.709104 0.279568 0.083677 0.056 Uiso 1 1 calc R U . . .
H25C H 0.648721 0.228418 0.108035 0.056 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
Co C1 1.9258(18) . ?
Co C21 1.9916(18) . ?
Co C22 2.0355(17) . ?
Co C11 2.0961(18) . ?
Co C14 2.0973(17) . ?
Co C15 2.1081(17) . ?
Co C12 2.1193(18) . ?
Co C13 2.1391(17) . ?
Si C22 1.8411(18) . ?
Si C23 1.872(2) . ?
Si C25 1.872(2) . ?
Si C24 1.881(2) . ?
C1 N2 1.371(2) . ?
C1 N1 1.379(2) . ?
N1 C2 1.377(3) . ?
N1 C4 1.468(2) . ?
N2 C3 1.381(2) . ?
N2 C7 1.469(2) . ?
C2 C3 1.333(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C6 1.525(3) . ?
C4 C5 1.525(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.527(3) . ?
C7 C9 1.528(3) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.419(3) . ?
C11 C12 1.433(3) . ?
C11 C16 1.500(3) . ?
C12 C13 1.403(3) . ?
C12 C17 1.504(3) . ?
C13 C14 1.438(2) . ?
C13 C18 1.503(3) . ?
C14 C15 1.423(2) . ?
C14 C19 1.498(3) . ?
C15 C20 1.503(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.430(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C1 Co C21 92.47(8) . . ?
C1 Co C22 101.32(7) . . ?
C21 Co C22 41.59(8) . . ?
C1 Co C11 158.00(7) . . ?
C21 Co C11 94.40(8) . . ?
C22 Co C11 97.66(7) . . ?
C1 Co C14 97.03(7) . . ?
C21 Co C14 145.03(7) . . ?
C22 Co C14 160.27(7) . . ?
C11 Co C14 66.05(7) . . ?
C1 Co C15 118.61(7) . . ?
C21 Co C15 107.18(7) . . ?
C22 Co C15 131.82(7) . . ?
C11 Co C15 39.44(7) . . ?
C14 Co C15 39.56(7) . . ?
C1 Co C12 147.24(7) . . ?
C21 Co C12 117.88(8) . . ?
C22 Co C12 94.71(7) . . ?
C11 Co C12 39.74(7) . . ?
C14 Co C12 65.71(7) . . ?
C15 Co C12 66.32(7) . . ?
C1 Co C13 110.74(7) . . ?
C21 Co C13 156.33(8) . . ?
C22 Co C13 124.77(7) . . ?
C11 Co C13 65.83(7) . . ?
C14 Co C13 39.66(7) . . ?
C15 Co C13 66.39(7) . . ?
C12 Co C13 38.46(7) . . ?
C22 Si C23 108.94(10) . . ?
C22 Si C25 113.04(9) . . ?
C23 Si C25 114.15(10) . . ?
C22 Si C24 109.45(9) . . ?
C23 Si C24 106.25(11) . . ?
C25 Si C24 104.64(11) . . ?
N2 C1 N1 102.30(15) . . ?
N2 C1 Co 132.01(13) . . ?
N1 C1 Co 125.65(13) . . ?
C2 N1 C1 111.54(16) . . ?
C2 N1 C4 123.04(16) . . ?
C1 N1 C4 125.06(15) . . ?
C1 N2 C3 112.02(15) . . ?
C1 N2 C7 125.55(15) . . ?
C3 N2 C7 122.36(15) . . ?
C3 C2 N1 107.40(17) . . ?
C3 C2 H2A 126.3 . . ?
N1 C2 H2A 126.3 . . ?
C2 C3 N2 106.71(17) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
N1 C4 C6 111.50(16) . . ?
N1 C4 C5 109.90(19) . . ?
C6 C4 C5 111.30(18) . . ?
N1 C4 H4A 108.0 . . ?
C6 C4 H4A 108.0 . . ?
C5 C4 H4A 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.10(16) . . ?
N2 C7 C9 109.75(16) . . ?
C8 C7 C9 109.83(16) . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C9 C7 H7A 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 C12 108.36(16) . . ?
C15 C11 C16 126.05(19) . . ?
C12 C11 C16 125.45(19) . . ?
C15 C11 Co 70.74(10) . . ?
C12 C11 Co 71.00(10) . . ?
C16 C11 Co 127.29(14) . . ?
C13 C12 C11 108.51(16) . . ?
C13 C12 C17 125.89(19) . . ?
C11 C12 C17 125.39(19) . . ?
C13 C12 Co 71.54(10) . . ?
C11 C12 Co 69.26(10) . . ?
C17 C12 Co 129.06(13) . . ?
C12 C13 C14 107.30(15) . . ?
C12 C13 C18 125.45(17) . . ?
C14 C13 C18 126.09(17) . . ?
C12 C13 Co 70.01(10) . . ?
C14 C13 Co 68.60(9) . . ?
C18 C13 Co 136.11(13) . . ?
C15 C14 C13 108.73(15) . . ?
C15 C14 C19 125.68(17) . . ?
C13 C14 C19 125.14(16) . . ?
C15 C14 Co 70.63(9) . . ?
C13 C14 Co 71.74(10) . . ?
C19 C14 Co 129.63(13) . . ?
C11 C15 C14 107.06(16) . . ?
C11 C15 C20 126.42(17) . . ?
C14 C15 C20 126.37(17) . . ?
C11 C15 Co 69.83(10) . . ?
C14 C15 Co 69.81(10) . . ?
C20 C15 Co 128.96(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Co 70.85(10) . . ?
C22 C21 H21A 116.5 . . ?
Co C21 H21A 116.5 . . ?
C22 C21 H21B 116.5 . . ?
Co C21 H21B 116.5 . . ?
H21A C21 H21B 113.5 . . ?
C21 C22 Si 124.09(14) . . ?
C21 C22 Co 67.56(10) . . ?
Si C22 Co 128.75(10) . . ?
C21 C22 H22A 110.0 . . ?
Si C22 H22A 110.0 . . ?
Co C22 H22A 110.0 . . ?
Si C23 H23A 109.5 . . ?
Si C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si C24 H24A 109.5 . . ?
Si C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si C25 H25A 109.5 . . ?
Si C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.186
_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_compound_10
_database_code_depnum_ccdc_archive 'CCDC 2050392'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 Co F5 N2'
_chemical_formula_sum            'C25 H31 Co F5 N2'
_chemical_formula_weight         513.45

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.152(14)
_cell_length_b                   10.299(14)
_cell_length_c                   11.324(15)
_cell_angle_alpha                88.611(16)
_cell_angle_beta                 80.883(18)
_cell_angle_gamma                81.458(16)
_cell_volume                     1156(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6316
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.63

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             534

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.798

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5806
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5806
_reflns_number_gt                4989
_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       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+1.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5806
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
Co Co 0.75235(3) 0.79376(3) 0.74350(3) 0.01910(12) Uani 1 1 d . . . . .
C1 C 0.8736(3) 0.6390(3) 0.7637(2) 0.0225(5) Uani 1 1 d . . . . .
N1 N 1.0071(2) 0.6155(2) 0.7244(2) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.8499(2) 0.5286(2) 0.8237(2) 0.0256(5) Uani 1 1 d . . . . .
C2 C 1.0621(3) 0.4951(3) 0.7593(3) 0.0384(7) Uani 1 1 d . . . . .
H2A H 1.154357 0.457481 0.741910 0.046 Uiso 1 1 calc R U . . .
C3 C 0.9648(3) 0.4403(3) 0.8211(3) 0.0379(7) Uani 1 1 d . . . . .
H3A H 0.972494 0.355797 0.857028 0.046 Uiso 1 1 calc R U . . .
C4 C 1.0800(3) 0.7009(3) 0.6444(3) 0.0307(6) Uani 1 1 d . . . . .
H4A H 1.018683 0.784981 0.636460 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1997(3) 0.7314(4) 0.6944(4) 0.0466(8) Uani 1 1 d . . . . .
H5A H 1.170353 0.768439 0.774828 0.070 Uiso 1 1 calc R U . . .
H5B H 1.243804 0.795133 0.642594 0.070 Uiso 1 1 calc R U . . .
H5C H 1.263520 0.650702 0.698614 0.070 Uiso 1 1 calc R U . . .
C6 C 1.1191(4) 0.6381(4) 0.5235(3) 0.0423(8) Uani 1 1 d . . . . .
H6A H 1.038149 0.619029 0.494327 0.064 Uiso 1 1 calc R U . . .
H6B H 1.180688 0.556135 0.529302 0.064 Uiso 1 1 calc R U . . .
H6C H 1.164120 0.697928 0.467773 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7176(3) 0.5022(3) 0.8756(2) 0.0268(5) Uani 1 1 d . . . . .
H7A H 0.652132 0.583914 0.869772 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7135(4) 0.4669(3) 1.0054(3) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.744564 0.536175 1.047024 0.059 Uiso 1 1 calc R U . . .
H8B H 0.772301 0.383612 1.012871 0.059 Uiso 1 1 calc R U . . .
H8C H 0.620789 0.458002 1.041151 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6779(3) 0.3968(3) 0.8065(3) 0.0360(7) Uani 1 1 d . . . . .
H9A H 0.687278 0.420676 0.721586 0.054 Uiso 1 1 calc R U . . .
H9B H 0.583875 0.386622 0.836042 0.054 Uiso 1 1 calc R U . . .
H9C H 0.736342 0.313869 0.816429 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8021(3) 0.9673(3) 0.8019(3) 0.0289(6) Uani 1 1 d . . . . .
C12 C 0.7631(3) 0.8862(3) 0.8990(2) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.6277(3) 0.8702(3) 0.8973(2) 0.0282(6) Uani 1 1 d . . . . .
C14 C 0.5879(3) 0.9340(3) 0.7968(3) 0.0280(6) Uani 1 1 d . . . . .
C15 C 0.6960(3) 0.9944(3) 0.7378(3) 0.0274(5) Uani 1 1 d . . . . .
C16 C 0.9316(4) 1.0193(4) 0.7772(4) 0.0475(9) Uani 1 1 d . . . . .
H16A H 0.922276 1.104679 0.816459 0.071 Uiso 1 1 calc R U . . .
H16B H 0.956954 1.029798 0.690682 0.071 Uiso 1 1 calc R U . . .
H16C H 1.001673 0.958019 0.807989 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8448(4) 0.8372(4) 0.9918(3) 0.0455(8) Uani 1 1 d . . . . .
H17A H 0.835031 0.904459 1.053601 0.068 Uiso 1 1 calc R U . . .
H17B H 0.939792 0.817302 0.955509 0.068 Uiso 1 1 calc R U . . .
H17C H 0.813956 0.757430 1.027849 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5405(4) 0.8047(3) 0.9892(3) 0.0421(8) Uani 1 1 d . . . . .
H18A H 0.479782 0.871018 1.040172 0.063 Uiso 1 1 calc R U . . .
H18B H 0.596480 0.747798 1.038297 0.063 Uiso 1 1 calc R U . . .
H18C H 0.487124 0.751630 0.950362 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4540(3) 0.9458(3) 0.7623(4) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.399101 1.026645 0.796047 0.063 Uiso 1 1 calc R U . . .
H19B H 0.410844 0.870042 0.792804 0.063 Uiso 1 1 calc R U . . .
H19C H 0.462280 0.948566 0.674916 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6921(4) 1.0782(3) 0.6307(3) 0.0427(8) Uani 1 1 d . . . . .
H20A H 0.657400 1.169088 0.655037 0.064 Uiso 1 1 calc R U . . .
H20B H 0.632904 1.047251 0.580415 0.064 Uiso 1 1 calc R U . . .
H20C H 0.783261 1.073867 0.585473 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6360(3) 0.7153(3) 0.3692(3) 0.0324(6) Uani 1 1 d . . . . .
C22 C 0.7442(3) 0.7748(3) 0.3763(2) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.7790(3) 0.7919(3) 0.4853(3) 0.0280(6) Uani 1 1 d . . . . .
C24 C 0.7115(3) 0.7514(3) 0.5886(3) 0.0263(5) Uani 1 1 d . . . . .
C25 C 0.6060(3) 0.6932(3) 0.5770(2) 0.0274(6) Uani 1 1 d . . . . .
C26 C 0.5645(3) 0.6745(3) 0.4704(3) 0.0297(6) Uani 1 1 d . . . . .
F1 F 0.88502(18) 0.85456(19) 0.48405(16) 0.0371(4) Uani 1 1 d . . . . .
F2 F 0.8139(2) 0.8150(2) 0.27690(15) 0.0427(5) Uani 1 1 d . . . . .
F3 F 0.6010(2) 0.6975(2) 0.26318(16) 0.0460(5) Uani 1 1 d . . . . .
F4 F 0.45546(19) 0.62119(18) 0.46435(17) 0.0388(4) Uani 1 1 d . . . . .
F5 F 0.53094(18) 0.64818(17) 0.67443(15) 0.0325(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co C1 1.896(3) . ?
Co C24 1.939(4) . ?
Co C12 2.048(3) . ?
Co C14 2.060(3) . ?
Co C15 2.063(4) . ?
Co C11 2.078(3) . ?
Co C13 2.080(3) . ?
C1 N2 1.344(4) . ?
C1 N1 1.345(4) . ?
N1 C2 1.359(4) . ?
N1 C4 1.444(4) . ?
N2 C3 1.365(4) . ?
N2 C7 1.440(4) . ?
C2 C3 1.308(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.496(5) . ?
C4 C6 1.499(5) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.491(4) . ?
C7 C8 1.501(4) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C15 1.384(4) . ?
C11 C12 1.408(4) . ?
C11 C16 1.476(5) . ?
C12 C13 1.411(5) . ?
C12 C17 1.474(5) . ?
C13 C14 1.386(4) . ?
C13 C18 1.475(4) . ?
C14 C15 1.410(4) . ?
C14 C19 1.460(5) . ?
C15 C20 1.474(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F3 1.328(4) . ?
C21 C22 1.349(5) . ?
C21 C26 1.349(5) . ?
C22 F2 1.323(4) . ?
C22 C23 1.360(4) . ?
C23 F1 1.333(3) . ?
C23 C24 1.349(4) . ?
C24 C25 1.328(4) . ?
C25 F5 1.351(3) . ?
C25 C26 1.367(4) . ?
C26 F4 1.318(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co C24 97.64(12) . . ?
C1 Co C12 98.10(13) . . ?
C24 Co C12 164.21(12) . . ?
C1 Co C14 154.21(12) . . ?
C24 Co C14 98.95(13) . . ?
C12 Co C14 66.77(13) . . ?
C1 Co C15 154.09(12) . . ?
C24 Co C15 98.14(12) . . ?
C12 Co C15 66.71(13) . . ?
C14 Co C15 39.98(12) . . ?
C1 Co C11 116.14(14) . . ?
C24 Co C11 129.42(12) . . ?
C12 Co C11 39.89(11) . . ?
C14 Co C11 66.25(14) . . ?
C15 Co C11 39.04(13) . . ?
C1 Co C13 116.18(13) . . ?
C24 Co C13 131.18(14) . . ?
C12 Co C13 39.97(13) . . ?
C14 Co C13 39.10(12) . . ?
C15 Co C13 66.28(12) . . ?
C11 Co C13 66.30(12) . . ?
N2 C1 N1 102.8(2) . . ?
N2 C1 Co 129.2(2) . . ?
N1 C1 Co 127.9(2) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C4 124.2(2) . . ?
C2 N1 C4 124.0(3) . . ?
C1 N2 C3 111.8(3) . . ?
C1 N2 C7 124.0(2) . . ?
C3 N2 C7 124.0(3) . . ?
C3 C2 N1 107.4(3) . . ?
C3 C2 H2A 126.3 . . ?
N1 C2 H2A 126.3 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
N1 C4 C5 110.4(3) . . ?
N1 C4 C6 109.3(3) . . ?
C5 C4 C6 112.1(3) . . ?
N1 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C6 C4 H4A 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 109.9(2) . . ?
N2 C7 C8 110.6(3) . . ?
C9 C7 C8 111.8(3) . . ?
N2 C7 H7A 108.1 . . ?
C9 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 C16 126.4(3) . . ?
C12 C11 C16 125.4(3) . . ?
C15 C11 Co 69.87(16) . . ?
C12 C11 Co 68.89(17) . . ?
C16 C11 Co 129.2(2) . . ?
C11 C12 C13 107.5(3) . . ?
C11 C12 C17 126.0(3) . . ?
C13 C12 C17 126.3(3) . . ?
C11 C12 Co 71.22(18) . . ?
C13 C12 Co 71.24(15) . . ?
C17 C12 Co 127.1(2) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 C18 125.5(3) . . ?
C12 C13 C18 126.5(3) . . ?
C14 C13 Co 69.69(18) . . ?
C12 C13 Co 68.80(16) . . ?
C18 C13 Co 129.8(2) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 C19 126.2(3) . . ?
C15 C14 C19 125.4(3) . . ?
C13 C14 Co 71.21(18) . . ?
C15 C14 Co 70.09(19) . . ?
C19 C14 Co 127.9(2) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 126.4(3) . . ?
C14 C15 C20 125.3(3) . . ?
C11 C15 Co 71.09(16) . . ?
C14 C15 Co 69.92(17) . . ?
C20 C15 Co 127.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 C21 C22 119.9(3) . . ?
F3 C21 C26 120.8(3) . . ?
C22 C21 C26 119.3(3) . . ?
F2 C22 C21 119.2(3) . . ?
F2 C22 C23 121.6(3) . . ?
C21 C22 C23 119.2(3) . . ?
F1 C23 C24 121.4(3) . . ?
F1 C23 C22 115.0(3) . . ?
C24 C23 C22 123.5(3) . . ?
C25 C24 C23 115.0(3) . . ?
C25 C24 Co 122.3(2) . . ?
C23 C24 Co 122.3(2) . . ?
C24 C25 F5 120.3(3) . . ?
C24 C25 C26 124.4(3) . . ?
F5 C25 C26 115.3(3) . . ?
F4 C26 C21 119.5(3) . . ?
F4 C26 C25 121.9(3) . . ?
C21 C26 C25 118.5(3) . . ?

_refine_diff_density_max         2.064
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 2050400'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 Co2 F6 N4'
_chemical_formula_sum            'C40 H48 Co2 F6 N4'
_chemical_formula_weight         816.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.153(5)
_cell_length_b                   18.523(5)
_cell_length_c                   12.963(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.84(3)
_cell_angle_gamma                90
_cell_volume                     3858.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2192
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      24.2

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   none

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       rotation
_diffrn_reflns_number            21863
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         25.891
_diffrn_reflns_theta_full        25.891
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             3624
_reflns_number_gt                3009
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+4.4546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3624
_refine_ls_number_parameters     267
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.047
_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 Co 0.12291(2) 0.36440(2) 0.15775(2) 0.02383(12) Uani 1 1 d . . . . .
F1 F 0.08399(10) 0.18679(8) 0.27973(16) 0.0564(5) Uani 1 1 d . . . . .
F3 F 0.14265(8) 0.31114(8) 0.37198(11) 0.0369(3) Uani 1 1 d . . . . .
F4 F 0.07102(8) 0.43887(7) 0.33518(11) 0.0297(3) Uani 1 1 d . . . . .
N1 N 0.28073(11) 0.39847(10) 0.28709(16) 0.0283(4) Uani 1 1 d . . . . .
N2 N 0.21598(12) 0.49456(10) 0.23055(15) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.21011(13) 0.42089(11) 0.22869(17) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.32796(15) 0.45688(13) 0.3248(2) 0.0377(6) Uani 1 1 d . . . . .
H2 H 0.379352 0.454885 0.367439 0.045 Uiso 1 1 calc R U . . .
C3 C 0.28777(16) 0.51676(13) 0.2900(2) 0.0365(6) Uani 1 1 d . . . . .
H3 H 0.305096 0.565158 0.303474 0.044 Uiso 1 1 calc R U . . .
C4 C 0.30991(15) 0.32235(12) 0.2986(2) 0.0335(6) Uani 1 1 d . . . . .
H4 H 0.263016 0.289897 0.272101 0.040 Uiso 1 1 calc R U . . .
C5 C 0.38133(18) 0.31130(16) 0.2315(3) 0.0553(9) Uani 1 1 d . . . . .
H5A H 0.361893 0.321679 0.158914 0.083 Uiso 1 1 calc R U . . .
H5B H 0.400702 0.261197 0.237708 0.083 Uiso 1 1 calc R U . . .
H5C H 0.427229 0.343918 0.254784 0.083 Uiso 1 1 calc R U . . .
C6 C 0.33483(18) 0.30400(14) 0.4113(2) 0.0460(7) Uani 1 1 d . . . . .
H6A H 0.350180 0.252874 0.417255 0.069 Uiso 1 1 calc R U . . .
H6B H 0.287984 0.313459 0.451822 0.069 Uiso 1 1 calc R U . . .
H6C H 0.382464 0.333798 0.437735 0.069 Uiso 1 1 calc R U . . .
C7 C 0.15756(16) 0.54432(12) 0.17076(19) 0.0307(5) Uani 1 1 d . . . . .
H7 H 0.111230 0.514937 0.135050 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2025(2) 0.58220(17) 0.0878(3) 0.0546(8) Uani 1 1 d . . . . .
H8A H 0.228880 0.546060 0.046655 0.082 Uiso 1 1 calc R U . . .
H8B H 0.245075 0.614617 0.121106 0.082 Uiso 1 1 calc R U . . .
H8C H 0.162260 0.610216 0.042323 0.082 Uiso 1 1 calc R U . . .
C9 C 0.12006(19) 0.59866(14) 0.2403(2) 0.0455(7) Uani 1 1 d . . . . .
H9A H 0.078665 0.628054 0.198704 0.068 Uiso 1 1 calc R U . . .
H9B H 0.164085 0.629978 0.272946 0.068 Uiso 1 1 calc R U . . .
H9C H 0.093210 0.573047 0.294024 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1851(2) 0.3250(3) 0.0341(3) 0.0716(12) Uani 1 1 d . . . . .
H20 H 0.244636 0.309396 0.038776 0.086 Uiso 1 1 calc R U . . .
C21 C 0.1564(3) 0.3926(2) 0.0110(3) 0.0735(13) Uani 1 1 d . . . . .
H21 H 0.191823 0.434821 -0.003800 0.088 Uiso 1 1 calc R U . . .
C22 C 0.0718(3) 0.3936(2) 0.0074(2) 0.0648(10) Uani 1 1 d . . . . .
H22 H 0.034940 0.436078 -0.010983 0.078 Uiso 1 1 calc R U . . .
C23 C 0.04553(19) 0.3243(2) 0.0323(2) 0.0631(11) Uani 1 1 d . . . . .
H23 H -0.013274 0.307634 0.033159 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1180(3) 0.28104(18) 0.0479(3) 0.0710(11) Uani 1 1 d . . . . .
H24 H 0.119969 0.228063 0.062781 0.085 Uiso 1 1 calc R U . . .
C30 C 0.04058(15) 0.24995(12) 0.2636(2) 0.0335(6) Uani 1 1 d . . . . .
C32 C 0.08902(13) 0.31660(12) 0.28008(18) 0.0259(5) Uani 1 1 d . . . . .
C33 C 0.04575(13) 0.38479(11) 0.26290(18) 0.0223(4) Uani 1 1 d . . . . .
C50 C 0.0539(4) -0.0117(6) 0.4239(6) 0.0468(13) Uani 0.624(9) 1 d . U P A 1
H50 H 0.090718 -0.018960 0.372117 0.056 Uiso 0.624(9) 1 calc R U P A 1
C51 C 0.0118(6) 0.0539(5) 0.4308(6) 0.0481(12) Uani 0.624(9) 1 d . U P A 1
H51 H 0.019761 0.091152 0.382437 0.058 Uiso 0.624(9) 1 calc R U P A 1
C52 C -0.0408(5) 0.0656(4) 0.5058(8) 0.0449(12) Uani 0.624(9) 1 d . U P A 1
H52 H -0.068172 0.110726 0.509402 0.054 Uiso 0.624(9) 1 calc R U P A 1
C50B C 0.0373(8) 0.0314(10) 0.4170(8) 0.0462(14) Uani 0.376(9) 1 d . U P A 2
H50B H 0.063645 0.051491 0.361337 0.055 Uiso 0.376(9) 1 calc R U P A 2
C51B C -0.0206(10) 0.0688(6) 0.4649(14) 0.0459(16) Uani 0.376(9) 1 d . U P A 2
H51B H -0.036449 0.116038 0.442353 0.055 Uiso 0.376(9) 1 calc R U P A 2
C52B C 0.0557(7) -0.0374(9) 0.4541(13) 0.0477(16) Uani 0.376(9) 1 d . U P A 2
H52B H 0.095314 -0.064837 0.421235 0.057 Uiso 0.376(9) 1 calc R U P A 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 C1 1.913(2) . ?
Co1 C32 1.943(2) . ?
Co1 C33 1.975(2) . ?
Co1 C23 2.085(3) . ?
Co1 C21 2.096(3) . ?
Co1 C24 2.097(3) . ?
Co1 C20 2.106(3) . ?
Co1 C22 2.109(3) . ?
F1 C30 1.369(3) . ?
F3 C32 1.404(3) . ?
F4 C33 1.404(2) . ?
N1 C1 1.368(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.489(3) . ?
N2 C1 1.368(3) . ?
N2 C3 1.388(3) . ?
N2 C7 1.481(3) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.514(4) . ?
C4 C5 1.527(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.518(4) . ?
C7 C8 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 C21 1.358(6) . ?
C20 C24 1.382(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.363(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.400(6) . ?
C22 H22 1.0000 . ?
C23 C24 1.416(5) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C30 C30 1.323(5) 2 ?
C30 C32 1.466(3) . ?
C32 C33 1.450(3) . ?
C33 C33 1.482(4) 2 ?
C50 C52 1.383(8) 5_556 ?
C50 C51 1.399(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.371(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C50B C51B 1.363(15) . ?
C50B C52B 1.384(15) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.373(15) 5_556 ?
C51B H51B 0.9500 . ?
C52B H52B 0.9500 . ?

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 C32 96.41(10) . . ?
C1 Co1 C33 92.82(9) . . ?
C32 Co1 C33 43.43(9) . . ?
C1 Co1 C23 157.44(12) . . ?
C32 Co1 C23 106.15(12) . . ?
C33 Co1 C23 103.66(11) . . ?
C1 Co1 C21 93.16(13) . . ?
C32 Co1 C21 166.99(13) . . ?
C33 Co1 C21 144.89(16) . . ?
C23 Co1 C21 64.52(14) . . ?
C1 Co1 C24 134.79(15) . . ?
C32 Co1 C24 102.97(13) . . ?
C33 Co1 C24 128.81(15) . . ?
C23 Co1 C24 39.58(15) . . ?
C21 Co1 C24 64.03(15) . . ?
C1 Co1 C20 99.81(12) . . ?
C32 Co1 C20 131.20(16) . . ?
C33 Co1 C20 167.07(13) . . ?
C23 Co1 C20 65.01(13) . . ?
C21 Co1 C20 37.71(17) . . ?
C24 Co1 C20 38.38(16) . . ?
C1 Co1 C22 120.26(15) . . ?
C32 Co1 C22 139.02(15) . . ?
C33 Co1 C22 111.93(13) . . ?
C23 Co1 C22 39.00(16) . . ?
C21 Co1 C22 37.82(16) . . ?
C24 Co1 C22 64.97(14) . . ?
C20 Co1 C22 63.78(15) . . ?
C1 N1 C2 110.91(18) . . ?
C1 N1 C4 125.47(19) . . ?
C2 N1 C4 123.18(19) . . ?
C1 N2 C3 110.97(19) . . ?
C1 N2 C7 124.93(19) . . ?
C3 N2 C7 123.93(19) . . ?
N1 C1 N2 103.93(18) . . ?
N1 C1 Co1 129.17(16) . . ?
N2 C1 Co1 126.89(16) . . ?
C3 C2 N1 107.3(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C6 111.1(2) . . ?
N1 C4 C5 108.7(2) . . ?
C6 C4 C5 112.2(2) . . ?
N1 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 111.9(2) . . ?
N2 C7 C8 109.4(2) . . ?
C9 C7 C8 111.1(2) . . ?
N2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 C24 108.4(3) . . ?
C21 C20 Co1 70.73(18) . . ?
C24 C20 Co1 70.44(19) . . ?
C21 C20 H20 125.8 . . ?
C24 C20 H20 125.8 . . ?
Co1 C20 H20 125.8 . . ?
C20 C21 C22 109.9(3) . . ?
C20 C21 Co1 71.6(2) . . ?
C22 C21 Co1 71.60(19) . . ?
C20 C21 H21 125.0 . . ?
C22 C21 H21 125.0 . . ?
Co1 C21 H21 125.0 . . ?
C21 C22 C23 107.7(3) . . ?
C21 C22 Co1 70.6(2) . . ?
C23 C22 Co1 69.57(18) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
Co1 C22 H22 126.1 . . ?
C22 C23 C24 106.7(3) . . ?
C22 C23 Co1 71.43(18) . . ?
C24 C23 Co1 70.68(17) . . ?
C22 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
Co1 C23 H23 126.6 . . ?
C20 C24 C23 107.2(3) . . ?
C20 C24 Co1 71.18(18) . . ?
C23 C24 Co1 69.74(17) . . ?
C20 C24 H24 126.4 . . ?
C23 C24 H24 126.4 . . ?
Co1 C24 H24 126.4 . . ?
C30 C30 F1 121.27(13) 2 . ?
C30 C30 C32 122.61(12) 2 . ?
F1 C30 C32 116.1(2) . . ?
F3 C32 C33 116.07(19) . . ?
F3 C32 C30 109.70(19) . . ?
C33 C32 C30 118.01(19) . . ?
F3 C32 Co1 121.65(15) . . ?
C33 C32 Co1 69.46(12) . . ?
C30 C32 Co1 117.11(17) . . ?
F4 C33 C32 114.60(19) . . ?
F4 C33 C33 111.49(16) . 2 ?
C32 C33 C33 119.27(12) . 2 ?
F4 C33 Co1 115.85(13) . . ?
C32 C33 Co1 67.12(12) . . ?
C33 C33 Co1 122.0(2) 2 . ?
C52 C50 C51 118.4(6) 5_556 . ?
C52 C50 H50 120.8 5_556 . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 121.5(6) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C50 120.1(6) . 5_556 ?
C51 C52 H52 120.0 . . ?
C50 C52 H52 120.0 5_556 . ?
C51B C50B C52B 116.3(11) . . ?
C51B C50B H50B 121.8 . . ?
C52B C50B H50B 121.8 . . ?
C50B C51B C52B 119.4(11) . 5_556 ?
C50B C51B H51B 120.3 . . ?
C52B C51B H51B 120.3 5_556 . ?
C51B C52B C50B 124.3(11) 5_556 . ?
C51B C52B H52B 117.8 5_556 . ?
C50B C52B H52B 117.8 . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067

