# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MZ-7-47_iPr-Co-I_final
_database_code_depnum_ccdc_archive 'CCDC 2286968'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 Co I4 N2'
_chemical_formula_weight         821.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.55250(7)
_cell_length_b                   11.72077(9)
_cell_length_c                   22.80175(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.4775(7)
_cell_angle_gamma                90
_cell_volume                     2266.25(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23479
_cell_measurement_theta_min      4.2260
_cell_measurement_theta_max      78.6160

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    48.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30732
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.911
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_full        67.684
_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             4620
_reflns_number_gt                4393
_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       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0516P)²+3.4530P] 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         4620
_refine_ls_number_parameters     225
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.101
_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
I1 I 0.47536(3) 0.20499(2) 0.73194(2) 0.01678(8) Uani 1 1 d . . . . .
I2 I 0.44459(3) 0.68343(2) 0.54813(2) 0.01619(8) Uani 1 1 d . . . . .
I3 I 0.17290(3) 0.74870(2) 0.46497(2) 0.02718(9) Uani 1 1 d . . . . .
I4A I 0.72478(7) 0.63579(5) 0.63183(4) 0.02051(15) Uani 0.861(3) 1 d D . P . .
I4B I 0.7484(4) 0.6179(3) 0.61544(19) 0.02051(15) Uani 0.139(3) 1 d D . P . .
Co1 Co 0.26412(7) 0.29760(5) 0.65499(2) 0.01163(13) Uani 1 1 d . . . . .
N1 N 0.0933(4) 0.2314(3) 0.69237(13) 0.0152(6) Uani 1 1 d . . . . .
N2 N 0.2476(4) 0.1576(3) 0.61192(13) 0.0126(6) Uani 1 1 d . . . . .
C1 C 0.0483(4) 0.1304(3) 0.67131(15) 0.0148(7) Uani 1 1 d . . . . .
C2 C -0.0824(5) 0.0618(4) 0.68629(16) 0.0198(8) Uani 1 1 d . . . . .
H2 H -0.150196 0.090698 0.712627 0.024 Uiso 1 1 calc R U . . .
C3 C -0.1069(5) -0.0432(4) 0.66259(17) 0.0214(8) Uani 1 1 d . . . . .
H3 H -0.193227 -0.087232 0.672305 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0058(5) -0.0902(3) 0.62301(17) 0.0198(8) Uani 1 1 d . . . . .
H4 H -0.021976 -0.166538 0.609630 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1117(5) -0.0282(3) 0.60439(16) 0.0158(7) Uani 1 1 d . . . . .
H5 H 0.174294 -0.059913 0.576957 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1418(4) 0.0865(3) 0.62639(14) 0.0123(6) Uani 1 1 d . . . . .
C7 C 0.0091(6) 0.2805(4) 0.73962(18) 0.0246(8) Uani 1 1 d . . . . .
H7 H -0.050302 0.216596 0.755559 0.030 Uiso 1 1 calc R U . . .
C8 C -0.1121(5) 0.3671(4) 0.71359(19) 0.0237(8) Uani 1 1 d . . . . .
H8A H -0.058151 0.434959 0.701099 0.036 Uiso 1 1 calc R U . . .
H8B H -0.179227 0.388705 0.743491 0.036 Uiso 1 1 calc R U . . .
H8C H -0.177259 0.333682 0.679358 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1235(6) 0.3257(4) 0.79074(19) 0.0308(10) Uani 1 1 d . . . . .
H9A H 0.192443 0.263737 0.807320 0.046 Uiso 1 1 calc R U . . .
H9B H 0.064417 0.355962 0.821361 0.046 Uiso 1 1 calc R U . . .
H9C H 0.187520 0.386642 0.776563 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3506(4) 0.1318(3) 0.56508(15) 0.0139(7) Uani 1 1 d . . . . .
H10 H 0.415095 0.201910 0.561185 0.017 Uiso 1 1 calc R U . . .
C11 C 0.2491(5) 0.1152(3) 0.50501(16) 0.0177(7) Uani 1 1 d . . . . .
H11A H 0.196638 0.040791 0.504234 0.027 Uiso 1 1 calc R U . . .
H11B H 0.316401 0.118516 0.473393 0.027 Uiso 1 1 calc R U . . .
H11C H 0.169547 0.175709 0.499072 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4675(5) 0.0357(3) 0.58230(17) 0.0209(8) Uani 1 1 d . . . . .
H12A H 0.512248 0.044314 0.623869 0.031 Uiso 1 1 calc R U . . .
H12B H 0.552397 0.038809 0.557310 0.031 Uiso 1 1 calc R U . . .
H12C H 0.413204 -0.037904 0.576809 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3965(5) 0.4491(3) 0.66892(18) 0.0215(8) Uani 1 1 d . . . . .
H13 H 0.478960 0.463447 0.700150 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2372(5) 0.4738(3) 0.66967(18) 0.0220(8) Uani 1 1 d . . . . .
H14 H 0.192426 0.506770 0.701692 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1533(5) 0.4409(3) 0.61406(18) 0.0215(8) Uani 1 1 d . . . . .
H15 H 0.042890 0.447776 0.602537 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2638(5) 0.3965(3) 0.57928(16) 0.0183(7) Uani 1 1 d . . . . .
H16 H 0.240801 0.369735 0.539768 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4145(5) 0.3984(3) 0.61311(16) 0.0179(7) Uani 1 1 d . . . . .
H17 H 0.509948 0.371057 0.601046 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.5875(6) . ?
I2 I3 2.9039(3) . ?
I2 I4A 2.9166(4) . ?
I2 I4B 2.943(3) . ?
Co1 N2 1.908(3) . ?
Co1 N1 1.946(3) . ?
Co1 C17 2.069(4) . ?
Co1 C16 2.079(4) . ?
Co1 C15 2.088(4) . ?
Co1 C13 2.107(4) . ?
Co1 C14 2.109(4) . ?
N1 C1 1.316(5) . ?
N1 C7 1.488(5) . ?
N2 C6 1.303(5) . ?
N2 C10 1.501(4) . ?
C1 C2 1.454(5) . ?
C1 C6 1.472(5) . ?
C2 C3 1.349(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.438(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.516(6) . ?
C7 C9 1.516(6) . ?
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 . ?
C10 C12 1.524(5) . ?
C10 C11 1.535(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(6) . ?
C13 C17 1.431(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(6) . ?
C16 H16 0.9500 . ?
C17 H17 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
I3 I2 I4A 175.697(13) . . ?
I3 I2 I4B 170.58(10) . . ?
I4A I2 I4B 9.67(8) . . ?
N2 Co1 N1 82.70(13) . . ?
N2 Co1 C17 105.20(14) . . ?
N1 Co1 C17 167.69(14) . . ?
N2 Co1 C16 93.43(14) . . ?
N1 Co1 C16 131.76(15) . . ?
C17 Co1 C16 39.85(16) . . ?
N2 Co1 C15 117.57(15) . . ?
N1 Co1 C15 101.16(15) . . ?
C17 Co1 C15 66.91(16) . . ?
C16 Co1 C15 39.56(16) . . ?
N2 Co1 C13 143.55(15) . . ?
N1 Co1 C13 133.56(15) . . ?
C17 Co1 C13 40.06(15) . . ?
C16 Co1 C13 66.31(15) . . ?
C15 Co1 C13 66.00(17) . . ?
N2 Co1 C14 157.11(15) . . ?
N1 Co1 C14 102.55(15) . . ?
C17 Co1 C14 66.52(15) . . ?
C16 Co1 C14 66.28(15) . . ?
C15 Co1 C14 39.73(16) . . ?
C13 Co1 C14 38.63(17) . . ?
N2 Co1 I1 89.24(9) . . ?
N1 Co1 I1 91.92(9) . . ?
C17 Co1 I1 97.54(11) . . ?
C16 Co1 I1 136.24(12) . . ?
C15 Co1 I1 151.24(12) . . ?
C13 Co1 I1 86.40(12) . . ?
C14 Co1 I1 112.58(12) . . ?
C1 N1 C7 117.8(3) . . ?
C1 N1 Co1 113.5(2) . . ?
C7 N1 Co1 128.7(3) . . ?
C6 N2 C10 122.8(3) . . ?
C6 N2 Co1 115.3(2) . . ?
C10 N2 Co1 121.9(2) . . ?
N1 C1 C2 127.6(3) . . ?
N1 C1 C6 114.1(3) . . ?
C2 C1 C6 118.3(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 127.2(3) . . ?
N2 C6 C1 114.2(3) . . ?
C5 C6 C1 118.6(3) . . ?
N1 C7 C8 110.3(3) . . ?
N1 C7 C9 111.6(4) . . ?
C8 C7 C9 114.0(4) . . ?
N1 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
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 . . ?
N2 C10 C12 113.1(3) . . ?
N2 C10 C11 110.1(3) . . ?
C12 C10 C11 114.3(3) . . ?
N2 C10 H10 106.2 . . ?
C12 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.4(4) . . ?
C14 C13 Co1 70.8(2) . . ?
C17 C13 Co1 68.5(2) . . ?
C14 C13 H13 125.8 . . ?
C17 C13 H13 125.8 . . ?
Co1 C13 H13 126.5 . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 Co1 70.6(2) . . ?
C15 C14 Co1 69.4(2) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Co1 C14 H14 125.7 . . ?
C16 C15 C14 107.6(4) . . ?
C16 C15 Co1 69.9(2) . . ?
C14 C15 Co1 70.9(2) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Co1 C15 H15 124.6 . . ?
C15 C16 C17 108.5(3) . . ?
C15 C16 Co1 70.6(2) . . ?
C17 C16 Co1 69.7(2) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
Co1 C16 H16 125.6 . . ?
C16 C17 C13 107.2(4) . . ?
C16 C17 Co1 70.4(2) . . ?
C13 C17 Co1 71.4(2) . . ?
C16 C17 H17 126.4 . . ?
C13 C17 H17 126.4 . . ?
Co1 C17 H17 123.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 3.9(6) . . . . ?
Co1 N1 C1 C2 -175.2(3) . . . . ?
C7 N1 C1 C6 -177.8(3) . . . . ?
Co1 N1 C1 C6 3.1(4) . . . . ?
N1 C1 C2 C3 -176.5(4) . . . . ?
C6 C1 C2 C3 5.3(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -4.8(6) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C10 N2 C6 C5 4.4(6) . . . . ?
Co1 N2 C6 C5 -175.1(3) . . . . ?
C10 N2 C6 C1 -177.2(3) . . . . ?
Co1 N2 C6 C1 3.2(4) . . . . ?
C4 C5 C6 N2 -178.4(4) . . . . ?
C4 C5 C6 C1 3.3(5) . . . . ?
N1 C1 C6 N2 -4.2(5) . . . . ?
C2 C1 C6 N2 174.3(3) . . . . ?
N1 C1 C6 C5 174.3(3) . . . . ?
C2 C1 C6 C5 -7.2(5) . . . . ?
C1 N1 C7 C8 -100.1(4) . . . . ?
Co1 N1 C7 C8 78.9(4) . . . . ?
C1 N1 C7 C9 132.2(4) . . . . ?
Co1 N1 C7 C9 -48.8(5) . . . . ?
C6 N2 C10 C12 -67.4(4) . . . . ?
Co1 N2 C10 C12 112.1(3) . . . . ?
C6 N2 C10 C11 61.9(4) . . . . ?
Co1 N2 C10 C11 -118.6(3) . . . . ?
C17 C13 C14 C15 -1.0(4) . . . . ?
Co1 C13 C14 C15 -59.4(3) . . . . ?
C17 C13 C14 Co1 58.4(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
Co1 C14 C15 C16 -60.5(3) . . . . ?
C13 C14 C15 Co1 60.2(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
Co1 C15 C16 C17 -59.6(2) . . . . ?
C14 C15 C16 Co1 61.2(3) . . . . ?
C15 C16 C17 C13 -2.2(4) . . . . ?
Co1 C16 C17 C13 -62.4(2) . . . . ?
C15 C16 C17 Co1 60.2(3) . . . . ?
C14 C13 C17 C16 2.0(4) . . . . ?
Co1 C13 C17 C16 61.7(2) . . . . ?
C14 C13 C17 Co1 -59.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11B I2 0.98 3.17 3.838(4) 126.5 3_666 yes
C12 H12A I1 0.98 3.15 3.940(4) 138.8 . yes

_refine_diff_density_max         1.500
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.186



####################################################################### 
# 
# 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_MZ-7-98_Co-CF3_final
_database_code_depnum_ccdc_archive 'CCDC 2286969'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H23 Co F6 N2 O3 S'
_chemical_formula_weight         532.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

_cell_length_a                   10.9754(5)
_cell_length_b                   9.2478(5)
_cell_length_c                   11.0627(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1122.85(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10539
_cell_measurement_theta_min      4.0190
_cell_measurement_theta_max      78.7740

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14152
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.782
_diffrn_reflns_theta_max         74.448
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             2204
_reflns_number_gt                2163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.813
_reflns_Friedel_fraction_full    0.832

_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       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (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+1.2793P] 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 
; 
 Flack x determined using 856 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.029(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2204
_refine_ls_number_parameters     159
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 -0.500000 -0.80751(8) -0.72094(7) 0.0200(2) Uani 1 2 d S T P . .
S1 S -0.500000 -0.99890(15) -0.16359(13) 0.0253(3) Uani 1 2 d S T P . .
F1 F -0.500000 -0.5409(4) -0.5949(3) 0.0373(9) Uani 1 2 d S T P . .
F2 F -0.4016(3) -0.7088(3) -0.5038(2) 0.0393(7) Uani 1 1 d . . . . .
F3 F -0.500000 -0.7381(4) -0.0724(4) 0.0542(13) Uani 1 2 d S T P . .
F4 F -0.4017(4) -0.7591(3) -0.2388(3) 0.0779(13) Uani 1 1 d . . . . .
O1 O -0.500000 -1.0496(5) -0.2861(4) 0.0436(12) Uani 1 2 d S T P . .
O2 O -0.3899(3) -1.0269(4) -0.0965(3) 0.0358(7) Uani 1 1 d . . . . .
N1 N -0.3848(3) -0.6826(3) -0.7951(3) 0.0236(7) Uani 1 1 d . . . . .
C1 C -0.4331(4) -0.5651(4) -0.8409(3) 0.0242(8) Uani 1 1 d . . . . .
C2 C -0.3704(5) -0.4423(4) -0.8906(4) 0.0308(9) Uani 1 1 d . . . . .
H2 H -0.283910 -0.440638 -0.892644 0.037 Uiso 1 1 calc R U . . .
C3 C -0.4346(5) -0.3296(4) -0.9343(4) 0.0387(11) Uani 1 1 d . . . . .
H3 H -0.392362 -0.248274 -0.965808 0.046 Uiso 1 1 calc R U . . .
C4 C -0.2508(4) -0.7102(4) -0.7979(4) 0.0284(9) Uani 1 1 d . . . . .
H4 H -0.238500 -0.805784 -0.757470 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1782(4) -0.6008(5) -0.7236(5) 0.0452(11) Uani 1 1 d . . . . .
H5A H -0.223739 -0.576282 -0.650161 0.068 Uiso 1 1 calc R U . . .
H5B H -0.165051 -0.513119 -0.771604 0.068 Uiso 1 1 calc R U . . .
H5C H -0.099391 -0.642764 -0.701334 0.068 Uiso 1 1 calc R U . . .
C6 C -0.2051(4) -0.7287(5) -0.9270(4) 0.0374(11) Uani 1 1 d . . . . .
H6A H -0.207441 -0.635211 -0.968681 0.056 Uiso 1 1 calc R U . . .
H6B H -0.257275 -0.797835 -0.969738 0.056 Uiso 1 1 calc R U . . .
H6C H -0.121205 -0.764904 -0.925637 0.056 Uiso 1 1 calc R U . . .
C7 C -0.500000 -0.9843(6) -0.6020(6) 0.0292(13) Uani 1 2 d S T P . .
H7 H -0.499999 -0.977938 -0.511810 0.035 Uiso 1 2 calc R U P . .
C8 C -0.6046(4) -0.9889(4) -0.6759(5) 0.0291(9) Uani 1 1 d . . . . .
H8 H -0.691218 -0.988668 -0.647788 0.035 Uiso 1 1 calc R U . . .
C9 C -0.5634(4) -0.9986(4) -0.7990(4) 0.0309(9) Uani 1 1 d . . . . .
H9 H -0.616725 -1.005693 -0.872092 0.037 Uiso 1 1 calc R U . . .
C10 C -0.500000 -0.6864(7) -0.5760(5) 0.0294(13) Uani 1 2 d S T P . .
C11 C -0.500000 -0.8034(6) -0.1793(6) 0.0430(18) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.899(3) . ?
Co1 N1 1.899(3) 4_455 ?
Co1 C10 1.956(6) . ?
Co1 C9 2.087(4) 4_455 ?
Co1 C9 2.087(4) . ?
Co1 C8 2.093(4) 4_455 ?
Co1 C8 2.093(4) . ?
Co1 C7 2.098(6) . ?
S1 O1 1.434(5) . ?
S1 O2 1.441(3) 4_455 ?
S1 O2 1.441(3) . ?
S1 C11 1.816(6) . ?
F1 C10 1.362(7) . ?
F2 C10 1.359(4) . ?
F3 C11 1.328(8) . ?
F4 C11 1.329(5) . ?
N1 C1 1.311(5) . ?
N1 C4 1.492(5) . ?
C1 C2 1.437(6) . ?
C1 C1 1.468(8) 4_455 ?
C2 C3 1.348(6) . ?
C2 H2 0.9500 . ?
C3 C3 1.435(11) 4_455 ?
C3 H3 0.9500 . ?
C4 C6 1.524(6) . ?
C4 C5 1.527(6) . ?
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 C8 1.410(6) 4_455 ?
C7 C8 1.410(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.438(6) . ?
C8 H8 1.0000 . ?
C9 C9 1.392(10) 4_455 ?
C9 H9 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 83.5(2) . 4_455 ?
N1 Co1 C10 90.35(17) . . ?
N1 Co1 C10 90.35(17) 4_455 . ?
N1 Co1 C9 96.55(16) . 4_455 ?
N1 Co1 C9 123.93(17) 4_455 4_455 ?
C10 Co1 C9 145.5(2) . 4_455 ?
N1 Co1 C9 123.93(17) . . ?
N1 Co1 C9 96.55(16) 4_455 . ?
C10 Co1 C9 145.5(2) . . ?
C9 Co1 C9 39.0(3) 4_455 . ?
N1 Co1 C8 103.00(15) . 4_455 ?
N1 Co1 C8 162.86(17) 4_455 4_455 ?
C10 Co1 C8 105.3(2) . 4_455 ?
C9 Co1 C8 40.26(18) 4_455 4_455 ?
C9 Co1 C8 66.59(17) . 4_455 ?
N1 Co1 C8 162.86(17) . . ?
N1 Co1 C8 102.99(15) 4_455 . ?
C10 Co1 C8 105.3(2) . . ?
C9 Co1 C8 66.59(17) 4_455 . ?
C9 Co1 C8 40.26(18) . . ?
C8 Co1 C8 66.5(2) 4_455 . ?
N1 Co1 C7 138.13(10) . . ?
N1 Co1 C7 138.13(10) 4_455 . ?
C10 Co1 C7 86.1(2) . . ?
C9 Co1 C7 66.4(2) 4_455 . ?
C9 Co1 C7 66.4(2) . . ?
C8 Co1 C7 39.32(15) 4_455 . ?
C8 Co1 C7 39.32(15) . . ?
O1 S1 O2 115.32(17) . 4_455 ?
O1 S1 O2 115.32(17) . . ?
O2 S1 O2 114.0(3) 4_455 . ?
O1 S1 C11 103.6(3) . . ?
O2 S1 C11 103.17(18) 4_455 . ?
O2 S1 C11 103.17(18) . . ?
C1 N1 C4 122.2(3) . . ?
C1 N1 Co1 113.7(3) . . ?
C4 N1 Co1 124.1(3) . . ?
N1 C1 C2 127.5(4) . . ?
N1 C1 C1 113.9(2) . 4_455 ?
C2 C1 C1 118.6(3) . 4_455 ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C3 121.5(3) . 4_455 ?
C2 C3 H3 119.2 . . ?
C3 C3 H3 119.2 4_455 . ?
N1 C4 C6 111.3(4) . . ?
N1 C4 C5 112.9(4) . . ?
C6 C4 C5 114.0(4) . . ?
N1 C4 H4 106.0 . . ?
C6 C4 H4 106.0 . . ?
C5 C4 H4 106.0 . . ?
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 . . ?
C8 C7 C8 109.1(6) 4_455 . ?
C8 C7 Co1 70.1(3) 4_455 . ?
C8 C7 Co1 70.1(3) . . ?
C8 C7 H7 125.5 4_455 . ?
C8 C7 H7 125.5 . . ?
Co1 C7 H7 125.5 . . ?
C7 C8 C9 107.1(4) . . ?
C7 C8 Co1 70.5(3) . . ?
C9 C8 Co1 69.6(2) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
Co1 C8 H8 126.4 . . ?
C9 C9 C8 108.3(2) 4_455 . ?
C9 C9 Co1 70.52(13) 4_455 . ?
C8 C9 Co1 70.1(2) . . ?
C9 C9 H9 125.8 4_455 . ?
C8 C9 H9 125.8 . . ?
Co1 C9 H9 125.8 . . ?
F2 C10 F2 105.3(5) 4_455 . ?
F2 C10 F1 103.9(3) 4_455 . ?
F2 C10 F1 103.9(3) . . ?
F2 C10 Co1 113.2(3) 4_455 . ?
F2 C10 Co1 113.2(3) . . ?
F1 C10 Co1 116.1(4) . . ?
F3 C11 F4 107.5(4) . . ?
F3 C11 F4 107.5(4) . 4_455 ?
F4 C11 F4 108.6(6) . 4_455 ?
F3 C11 S1 111.6(5) . . ?
F4 C11 S1 110.8(3) . . ?
F4 C11 S1 110.8(3) 4_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N1 C1 10.4(3) 4_455 . . . ?
C10 Co1 N1 C1 -79.9(3) . . . . ?
C9 Co1 N1 C1 133.9(3) 4_455 . . . ?
C9 Co1 N1 C1 103.9(3) . . . . ?
C8 Co1 N1 C1 174.3(3) 4_455 . . . ?
C8 Co1 N1 C1 123.9(5) . . . . ?
C7 Co1 N1 C1 -164.5(3) . . . . ?
N1 Co1 N1 C4 -172.0(2) 4_455 . . . ?
C10 Co1 N1 C4 97.7(3) . . . . ?
C9 Co1 N1 C4 -48.5(3) 4_455 . . . ?
C9 Co1 N1 C4 -78.4(4) . . . . ?
C8 Co1 N1 C4 -8.1(4) 4_455 . . . ?
C8 Co1 N1 C4 -58.5(7) . . . . ?
C7 Co1 N1 C4 13.1(5) . . . . ?
C4 N1 C1 C2 -5.2(6) . . . . ?
Co1 N1 C1 C2 172.5(3) . . . . ?
C4 N1 C1 C1 173.9(3) . . . 4_455 ?
Co1 N1 C1 C1 -8.5(3) . . . 4_455 ?
N1 C1 C2 C3 180.0(4) . . . . ?
C1 C1 C2 C3 0.9(5) 4_455 . . . ?
C1 C2 C3 C3 -1.0(5) . . . 4_455 ?
C1 N1 C4 C6 -65.4(5) . . . . ?
Co1 N1 C4 C6 117.2(3) . . . . ?
C1 N1 C4 C5 64.3(5) . . . . ?
Co1 N1 C4 C5 -113.1(4) . . . . ?
C8 C7 C8 C9 0.8(6) 4_455 . . . ?
Co1 C7 C8 C9 60.3(3) . . . . ?
C8 C7 C8 Co1 -59.6(4) 4_455 . . . ?
C7 C8 C9 C9 -0.5(4) . . . 4_455 ?
Co1 C8 C9 C9 60.43(12) . . . 4_455 ?
C7 C8 C9 Co1 -60.9(3) . . . . ?
O1 S1 C11 F3 180.000(1) . . . . ?
O2 S1 C11 F3 59.44(15) 4_455 . . . ?
O2 S1 C11 F3 -59.44(15) . . . . ?
O1 S1 C11 F4 -60.3(4) . . . . ?
O2 S1 C11 F4 179.1(4) 4_455 . . . ?
O2 S1 C11 F4 60.3(5) . . . . ?
O1 S1 C11 F4 60.3(4) . . . 4_455 ?
O2 S1 C11 F4 -60.3(5) 4_455 . . 4_455 ?
O2 S1 C11 F4 -179.1(4) . . . 4_455 ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.685
_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_MZ-8-42_Co-CF3_neutral_faces
_database_code_depnum_ccdc_archive 'CCDC 2286970'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Co F3 N2'
_chemical_formula_weight         383.31

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

_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                   9.2280(3)
_cell_length_b                   18.9005(6)
_cell_length_c                   10.1686(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.165(3)
_cell_angle_gamma                90
_cell_volume                     1685.16(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14217
_cell_measurement_theta_min      4.6830
_cell_measurement_theta_max      78.7250

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    8.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22800
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.679
_diffrn_reflns_theta_max         69.133
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3139
_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       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.0305P)²+1.5735P] 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         3139
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.33394(3) 0.36796(2) 0.48176(3) 0.01318(9) Uani 1 1 d . . . . .
F1 F 0.27195(15) 0.22389(6) 0.48606(13) 0.0287(3) Uani 1 1 d . . . . .
F2 F 0.06861(14) 0.28765(7) 0.42226(14) 0.0327(3) Uani 1 1 d . . . . .
F3 F 0.19380(13) 0.26678(6) 0.28075(11) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.23973(17) 0.41500(8) 0.31061(16) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.47717(17) 0.33793(8) 0.39379(15) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.3188(2) 0.40984(9) 0.21986(18) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.2834(2) 0.44186(10) 0.08728(19) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.194273 0.470097 0.053988 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3769(2) 0.43241(10) 0.00663(19) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.352171 0.454512 -0.081516 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5085(2) 0.39040(11) 0.0532(2) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.571865 0.384460 -0.003809 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5469(2) 0.35784(10) 0.1799(2) 0.0180(4) Uani 1 1 d . . . . .
H5 H 0.635847 0.329245 0.209284 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4546(2) 0.36649(9) 0.26801(18) 0.0131(4) Uani 1 1 d . . . . .
C7 C 0.0856(2) 0.44531(11) 0.2740(2) 0.0237(4) Uani 1 1 d . . . . .
H7 H 0.051088 0.436695 0.356615 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0298(3) 0.40749(13) 0.1557(2) 0.0333(5) Uani 1 1 d . . . . .
H8A H -0.005751 0.415908 0.069691 0.050 Uiso 1 1 calc R U . . .
H8B H -0.132223 0.425514 0.145968 0.050 Uiso 1 1 calc R U . . .
H8C H -0.026207 0.356593 0.174821 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0861(3) 0.52610(11) 0.2584(2) 0.0265(5) Uani 1 1 d . . . . .
H9A H 0.150854 0.547248 0.344713 0.040 Uiso 1 1 calc R U . . .
H9B H -0.018205 0.544110 0.237857 0.040 Uiso 1 1 calc R U . . .
H9C H 0.125894 0.538508 0.182598 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5881(2) 0.28055(10) 0.45065(19) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.567570 0.264234 0.536700 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5633(2) 0.21567(11) 0.3559(2) 0.0236(4) Uani 1 1 d . . . . .
H11A H 0.458132 0.198882 0.336059 0.035 Uiso 1 1 calc R U . . .
H11B H 0.634055 0.178068 0.401975 0.035 Uiso 1 1 calc R U . . .
H11C H 0.581693 0.228550 0.269154 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7531(2) 0.30607(13) 0.4969(2) 0.0275(5) Uani 1 1 d . . . . .
H12A H 0.780664 0.321865 0.416006 0.041 Uiso 1 1 calc R U . . .
H12B H 0.820376 0.267227 0.542490 0.041 Uiso 1 1 calc R U . . .
H12C H 0.764216 0.345535 0.561792 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4569(3) 0.44494(12) 0.6332(2) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.525737 0.479718 0.620656 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4940(3) 0.37597(11) 0.6836(2) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.593360 0.355978 0.710728 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3621(3) 0.34147(11) 0.6877(2) 0.0249(5) Uani 1 1 d . . . . .
H15 H 0.356453 0.294446 0.718775 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2382(3) 0.38862(13) 0.6376(2) 0.0288(5) Uani 1 1 d . . . . .
H16 H 0.134372 0.378936 0.627881 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2974(3) 0.45287(12) 0.6046(2) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.240004 0.494257 0.569364 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2142(2) 0.28442(10) 0.4157(2) 0.0189(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
Co1 N2 1.8990(15) . ?
Co1 N1 1.9057(16) . ?
Co1 C18 1.924(2) . ?
Co1 C16 2.078(2) . ?
Co1 C15 2.0894(19) . ?
Co1 C17 2.125(2) . ?
Co1 C14 2.128(2) . ?
Co1 C13 2.165(2) . ?
F1 C18 1.367(2) . ?
F2 C18 1.367(2) . ?
F3 C18 1.367(2) . ?
N1 C1 1.346(2) . ?
N1 C7 1.469(2) . ?
N2 C6 1.343(2) . ?
N2 C10 1.480(2) . ?
C1 C2 1.420(3) . ?
C1 C6 1.449(3) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.424(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.515(3) . ?
C7 C9 1.535(3) . ?
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 . ?
C10 C12 1.525(3) . ?
C10 C11 1.532(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.403(3) . ?
C13 C17 1.417(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(3) . ?
C16 H16 0.9500 . ?
C17 H17 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
N2 Co1 N1 84.01(6) . . ?
N2 Co1 C18 89.91(7) . . ?
N1 Co1 C18 90.86(8) . . ?
N2 Co1 C16 159.93(8) . . ?
N1 Co1 C16 115.30(8) . . ?
C18 Co1 C16 94.95(9) . . ?
N2 Co1 C15 120.87(8) . . ?
N1 Co1 C15 154.96(8) . . ?
C18 Co1 C15 91.84(8) . . ?
C16 Co1 C15 39.66(9) . . ?
N2 Co1 C17 139.84(9) . . ?
N1 Co1 C17 94.23(7) . . ?
C18 Co1 C17 130.25(9) . . ?
C16 Co1 C17 39.30(9) . . ?
C15 Co1 C17 65.44(8) . . ?
N2 Co1 C14 95.75(7) . . ?
N1 Co1 C14 146.06(8) . . ?
C18 Co1 C14 123.07(8) . . ?
C16 Co1 C14 65.35(9) . . ?
C15 Co1 C14 38.54(8) . . ?
C17 Co1 C14 64.43(8) . . ?
N2 Co1 C13 104.39(8) . . ?
N1 Co1 C13 108.95(8) . . ?
C18 Co1 C13 156.42(8) . . ?
C16 Co1 C13 65.43(9) . . ?
C15 Co1 C13 64.79(8) . . ?
C17 Co1 C13 38.56(9) . . ?
C14 Co1 C13 38.15(8) . . ?
C1 N1 C7 122.90(16) . . ?
C1 N1 Co1 113.68(12) . . ?
C7 N1 Co1 122.89(12) . . ?
C6 N2 C10 123.33(15) . . ?
C6 N2 Co1 113.86(12) . . ?
C10 N2 Co1 122.23(11) . . ?
N1 C1 C2 127.34(17) . . ?
N1 C1 C6 113.95(16) . . ?
C2 C1 C6 118.71(16) . . ?
C3 C2 C1 120.65(18) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.65(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.92(17) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.63(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 127.38(17) . . ?
N2 C6 C1 114.18(16) . . ?
C5 C6 C1 118.43(16) . . ?
N1 C7 C8 113.74(17) . . ?
N1 C7 C9 112.35(17) . . ?
C8 C7 C9 114.25(18) . . ?
N1 C7 H7 105.1 . . ?
C8 C7 H7 105.1 . . ?
C9 C7 H7 105.1 . . ?
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 . . ?
N2 C10 C12 113.03(16) . . ?
N2 C10 C11 113.04(15) . . ?
C12 C10 C11 112.73(16) . . ?
N2 C10 H10 105.7 . . ?
C12 C10 H10 105.7 . . ?
C11 C10 H10 105.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.01(19) . . ?
C14 C13 Co1 69.49(12) . . ?
C17 C13 Co1 69.18(12) . . ?
C14 C13 H13 126.5 . . ?
C17 C13 H13 126.5 . . ?
Co1 C13 H13 126.4 . . ?
C15 C14 C13 109.3(2) . . ?
C15 C14 Co1 69.23(12) . . ?
C13 C14 Co1 72.36(12) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Co1 C14 H14 124.6 . . ?
C14 C15 C16 108.06(19) . . ?
C14 C15 Co1 72.23(11) . . ?
C16 C15 Co1 69.73(11) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Co1 C15 H15 123.7 . . ?
C15 C16 C17 107.4(2) . . ?
C15 C16 Co1 70.61(11) . . ?
C17 C16 Co1 72.13(11) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
Co1 C16 H16 122.6 . . ?
C16 C17 C13 108.29(19) . . ?
C16 C17 Co1 68.57(12) . . ?
C13 C17 Co1 72.27(12) . . ?
C16 C17 H17 125.9 . . ?
C13 C17 H17 125.9 . . ?
Co1 C17 H17 124.9 . . ?
F3 C18 F1 103.34(15) . . ?
F3 C18 F2 103.31(15) . . ?
F1 C18 F2 103.90(15) . . ?
F3 C18 Co1 115.81(12) . . ?
F1 C18 Co1 114.60(13) . . ?
F2 C18 Co1 114.35(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N2 C6 5.16(13) . . . . ?
C18 Co1 N2 C6 96.03(14) . . . . ?
C16 Co1 N2 C6 -159.6(2) . . . . ?
C15 Co1 N2 C6 -171.88(12) . . . . ?
C17 Co1 N2 C6 -84.31(17) . . . . ?
C14 Co1 N2 C6 -140.72(13) . . . . ?
C13 Co1 N2 C6 -102.92(14) . . . . ?
N1 Co1 N2 C10 -166.35(14) . . . . ?
C18 Co1 N2 C10 -75.48(15) . . . . ?
C16 Co1 N2 C10 28.8(3) . . . . ?
C15 Co1 N2 C10 16.61(17) . . . . ?
C17 Co1 N2 C10 104.18(16) . . . . ?
C14 Co1 N2 C10 47.77(15) . . . . ?
C13 Co1 N2 C10 85.57(15) . . . . ?
C7 N1 C1 C2 11.6(3) . . . . ?
Co1 N1 C1 C2 -176.50(15) . . . . ?
C7 N1 C1 C6 -168.73(16) . . . . ?
Co1 N1 C1 C6 3.14(19) . . . . ?
N1 C1 C2 C3 179.10(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C10 N2 C6 C5 -12.5(3) . . . . ?
Co1 N2 C6 C5 176.10(15) . . . . ?
C10 N2 C6 C1 166.65(16) . . . . ?
Co1 N2 C6 C1 -4.76(19) . . . . ?
C4 C5 C6 N2 179.73(18) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
N1 C1 C6 N2 1.0(2) . . . . ?
C2 C1 C6 N2 -179.27(16) . . . . ?
N1 C1 C6 C5 -179.73(16) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C1 N1 C7 C8 58.6(3) . . . . ?
Co1 N1 C7 C8 -112.52(18) . . . . ?
C1 N1 C7 C9 -73.2(2) . . . . ?
Co1 N1 C7 C9 115.72(17) . . . . ?
C6 N2 C10 C12 74.5(2) . . . . ?
Co1 N2 C10 C12 -114.78(15) . . . . ?
C6 N2 C10 C11 -55.1(2) . . . . ?
Co1 N2 C10 C11 115.65(15) . . . . ?
C17 C13 C14 C15 -0.4(2) . . . . ?
Co1 C13 C14 C15 -59.64(14) . . . . ?
C17 C13 C14 Co1 59.25(13) . . . . ?
C13 C14 C15 C16 0.7(2) . . . . ?
Co1 C14 C15 C16 -60.85(14) . . . . ?
C13 C14 C15 Co1 61.57(14) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
Co1 C15 C16 C17 -63.21(13) . . . . ?
C14 C15 C16 Co1 62.44(14) . . . . ?
C15 C16 C17 C13 0.5(2) . . . . ?
Co1 C16 C17 C13 -61.68(14) . . . . ?
C15 C16 C17 Co1 62.21(13) . . . . ?
C14 C13 C17 C16 -0.1(2) . . . . ?
Co1 C13 C17 C16 59.35(14) . . . . ?
C14 C13 C17 Co1 -59.45(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8C F3 0.98 2.61 3.364(3) 134.0 . yes
C10 H10 F3 1.00 2.46 3.313(2) 142.8 4_666 yes

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.049



