# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1841844'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, 2(C4 F8 I2)'
_chemical_formula_sum            'C28 H16 Cl2 Co F16 I4 N4'
_chemical_formula_weight         1349.88

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   28.625(5)
_cell_length_b                   16.4514(14)
_cell_length_c                   16.8783(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7948.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    15714
_cell_measurement_theta_min      3.6779
_cell_measurement_theta_max      36.5686

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             5032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            90670
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.733
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6968
_reflns_number_gt                4158
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0334P)²] 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         6968
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_restrained_S_all      0.800
_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
I2 I 0.38672(2) 0.11085(2) 0.75522(2) 0.04197(11) Uani 1 1 d . . . . .
I1 I 0.61080(2) 0.35653(3) 0.71024(2) 0.04601(12) Uani 1 1 d . . . . .
I3 I 0.59338(2) -0.00913(3) 0.83978(2) 0.04830(12) Uani 1 1 d . . . . .
I4 I 0.38411(2) 0.04627(3) 0.39957(2) 0.05130(13) Uani 1 1 d . . . . .
Co1 Co 0.75177(2) 0.39725(4) 0.82838(4) 0.02790(18) Uani 1 1 d . . . . .
Cl2 Cl 0.81423(4) 0.44769(9) 0.74518(8) 0.0374(3) Uani 1 1 d . . . . .
Cl1 Cl 0.69242(4) 0.47481(9) 0.75959(8) 0.0378(4) Uani 1 1 d . . . . .
F5 F 0.49666(11) 0.1315(2) 0.7258(2) 0.0572(10) Uani 1 1 d . . . . .
F4 F 0.49774(11) 0.3428(2) 0.7372(2) 0.0638(11) Uani 1 1 d . . . . .
F6 F 0.46319(12) 0.2151(2) 0.64515(19) 0.0623(11) Uani 1 1 d . . . . .
F12 F 0.52571(13) -0.0911(2) 0.9700(2) 0.0685(11) Uani 1 1 d . . . . .
F3 F 0.53439(12) 0.2539(2) 0.8088(2) 0.0640(11) Uani 1 1 d . . . . .
F8 F 0.41281(12) 0.2795(2) 0.7621(3) 0.0785(13) Uani 1 1 d . . . . .
F7 F 0.44912(12) 0.2082(3) 0.8502(2) 0.0743(13) Uani 1 1 d . . . . .
N3 N 0.80362(14) 0.3412(3) 0.9028(2) 0.0307(11) Uani 1 1 d . . . . .
N1 N 0.69934(15) 0.3318(3) 0.8937(3) 0.0374(12) Uani 1 1 d . . . . .
N2 N 0.74130(14) 0.2899(3) 0.7596(2) 0.0315(11) Uani 1 1 d . . . . .
N4 N 0.76368(14) 0.4854(3) 0.9201(2) 0.0315(11) Uani 1 1 d . . . . .
F9 F 0.53209(16) 0.1102(3) 0.9101(3) 0.0955(16) Uani 1 1 d . . . . .
F14 F 0.49654(13) 0.0286(3) 0.4017(2) 0.0904(15) Uani 1 1 d . . . . .
F1 F 0.57690(13) 0.1956(3) 0.6756(3) 0.1028(17) Uani 1 1 d . . . . .
F13 F 0.46654(14) -0.0767(3) 0.4564(3) 0.0913(14) Uani 1 1 d . . . . .
F2 F 0.54176(14) 0.2856(3) 0.6056(2) 0.1042(18) Uani 1 1 d . . . . .
F11 F 0.56107(14) 0.0140(3) 1.0222(2) 0.0924(14) Uani 1 1 d . . . . .
F10 F 0.49214(14) 0.0090(3) 0.8549(3) 0.1005(16) Uani 1 1 d . . . . .
C15 C 0.81817(17) 0.3856(3) 0.9651(3) 0.0313(13) Uani 1 1 d . . . . .
C12 C 0.8596(2) 0.2392(4) 0.9343(4) 0.0479(16) Uani 1 1 d . . . . .
H12 H 0.8726 0.1886 0.9234 0.057 Uiso 1 1 calc R U . . .
C11 C 0.82449(19) 0.2699(4) 0.8880(3) 0.0422(15) Uani 1 1 d . . . . .
H11 H 0.8147 0.2398 0.8444 0.051 Uiso 1 1 calc R U . . .
C6 C 0.71089(18) 0.2343(3) 0.7901(3) 0.0315(13) Uani 1 1 d . . . . .
C10 C 0.76413(18) 0.2709(3) 0.6935(3) 0.0347(14) Uani 1 1 d . . . . .
H10 H 0.7852 0.3082 0.6727 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4779(2) 0.2048(4) 0.7197(4) 0.0416(16) Uani 1 1 d . . . . .
C16 C 0.79397(18) 0.4638(3) 0.9768(3) 0.0327(14) Uani 1 1 d . . . . .
C13 C 0.8751(2) 0.2846(4) 0.9971(3) 0.0490(17) Uani 1 1 d . . . . .
H13 H 0.8995 0.2658 1.0286 0.059 Uiso 1 1 calc R U . . .
C14 C 0.85449(19) 0.3582(4) 1.0133(3) 0.0442(16) Uani 1 1 d . . . . .
H14 H 0.8646 0.3894 1.0560 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6778(2) 0.3576(4) 0.9594(4) 0.0512(17) Uani 1 1 d . . . . .
H1 H 0.6867 0.4074 0.9808 0.061 Uiso 1 1 calc R U . . .
C22 C 0.51627(19) 0.2682(4) 0.7379(4) 0.0406(15) Uani 1 1 d . . . . .
C5 C 0.6867(2) 0.2594(4) 0.8632(3) 0.0390(15) Uani 1 1 d . . . . .
C9 C 0.7578(2) 0.1981(4) 0.6546(3) 0.0492(17) Uani 1 1 d . . . . .
H9 H 0.7733 0.1877 0.6072 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4350(2) 0.2096(4) 0.7743(4) 0.0482(17) Uani 1 1 d . . . . .
C20 C 0.7416(2) 0.5562(4) 0.9275(3) 0.0427(16) Uani 1 1 d . . . . .
H20 H 0.7209 0.5717 0.8878 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8022(2) 0.5126(4) 1.0423(4) 0.0577(19) Uani 1 1 d . . . . .
H17 H 0.8238 0.4970 1.0805 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7286(2) 0.1417(4) 0.6864(4) 0.0549(18) Uani 1 1 d . . . . .
H8 H 0.7247 0.0915 0.6620 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7050(2) 0.1597(4) 0.7551(4) 0.0486(16) Uani 1 1 d . . . . .
H7 H 0.6851 0.1216 0.7778 0.058 Uiso 1 1 calc R U . . .
F15 F 0.4500(2) 0.1246(4) 0.5025(5) 0.185(4) Uani 1 1 d . . . . .
F16 F 0.41937(17) 0.0207(6) 0.5571(3) 0.184(4) Uani 1 1 d . . . . .
C19 C 0.7478(2) 0.6073(4) 0.9908(4) 0.0502(17) Uani 1 1 d . . . . .
H19 H 0.7319 0.6565 0.9937 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5581(2) 0.2690(5) 0.6778(4) 0.0544(18) Uani 1 1 d . . . . .
C2 C 0.6432(2) 0.3144(5) 0.9969(4) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.6290 0.3345 1.0424 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5219(2) -0.0114(4) 0.9754(4) 0.0506(17) Uani 1 1 d . . . . .
C28 C 0.4801(2) -0.0002(5) 0.4693(4) 0.0512(18) Uani 1 1 d . . . . .
C18 C 0.7783(2) 0.5838(5) 1.0500(4) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.7824 0.6161 1.0947 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6303(2) 0.2422(5) 0.9660(5) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.6067 0.2118 0.9895 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6525(2) 0.2141(4) 0.8995(4) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.6443 0.1638 0.8786 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5303(3) 0.0305(5) 0.8999(5) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.4358(3) 0.0464(7) 0.4899(5) 0.089(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
I2 C24 2.158(6) . ?
I1 C21 2.155(6) . ?
I3 C25 2.172(7) . ?
I4 C27 2.124(6) . ?
Co1 N2 2.134(4) . ?
Co1 N4 2.149(4) . ?
Co1 N3 2.151(4) . ?
Co1 N1 2.152(4) . ?
Co1 Cl2 2.4201(14) . ?
Co1 Cl1 2.4213(15) . ?
F5 C23 1.325(6) . ?
F4 C22 1.336(6) . ?
F6 C23 1.337(6) . ?
F12 C26 1.319(7) . ?
F3 C22 1.325(6) . ?
F8 C24 1.329(7) . ?
F7 C24 1.343(7) . ?
N3 C11 1.341(7) . ?
N3 C15 1.347(6) . ?
N1 C1 1.338(7) . ?
N1 C5 1.347(7) . ?
N2 C10 1.331(6) . ?
N2 C6 1.364(6) . ?
N4 C20 1.330(7) . ?
N4 C16 1.340(6) . ?
F9 C25 1.323(8) . ?
F14 C28 1.322(7) . ?
F1 C21 1.322(7) . ?
F13 C28 1.334(7) . ?
F2 C21 1.335(7) . ?
F11 C26 1.435(7) . ?
F10 C25 1.375(8) . ?
C15 C14 1.395(7) . ?
C15 C16 1.475(7) . ?
C12 C11 1.369(7) . ?
C12 C13 1.372(8) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C6 C7 1.371(7) . ?
C6 C5 1.474(7) . ?
C10 C9 1.377(7) . ?
C10 H10 0.9300 . ?
C23 C24 1.537(8) . ?
C23 C22 1.546(7) . ?
C16 C17 1.386(7) . ?
C13 C14 1.374(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C1 C2 1.372(8) . ?
C1 H1 0.9300 . ?
C22 C21 1.569(8) . ?
C5 C4 1.375(8) . ?
C9 C8 1.360(8) . ?
C9 H9 0.9300 . ?
C20 C19 1.371(7) . ?
C20 H20 0.9300 . ?
C17 C18 1.362(8) . ?
C17 H17 0.9300 . ?
C8 C7 1.375(8) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
F15 C27 1.366(11) . ?
F16 C27 1.298(11) . ?
C19 C18 1.383(8) . ?
C19 H19 0.9300 . ?
C2 C3 1.350(9) . ?
C2 H2 0.9300 . ?
C26 C25 1.469(9) . ?
C26 C26 1.548(12) 5_657 ?
C28 C27 1.522(9) . ?
C28 C28 1.542(11) 5_656 ?
C18 H18 0.9300 . ?
C3 C4 1.368(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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 N4 166.57(17) . . ?
N2 Co1 N3 93.43(17) . . ?
N4 Co1 N3 76.08(17) . . ?
N2 Co1 N1 76.52(18) . . ?
N4 Co1 N1 94.54(17) . . ?
N3 Co1 N1 88.14(16) . . ?
N2 Co1 Cl2 94.12(12) . . ?
N4 Co1 Cl2 93.98(12) . . ?
N3 Co1 Cl2 88.62(11) . . ?
N1 Co1 Cl2 169.88(14) . . ?
N2 Co1 Cl1 94.39(11) . . ?
N4 Co1 Cl1 95.80(12) . . ?
N3 Co1 Cl1 171.75(13) . . ?
N1 Co1 Cl1 91.15(12) . . ?
Cl2 Co1 Cl1 93.41(5) . . ?
C11 N3 C15 118.8(5) . . ?
C11 N3 Co1 125.1(4) . . ?
C15 N3 Co1 115.9(3) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Co1 126.0(4) . . ?
C5 N1 Co1 115.7(4) . . ?
C10 N2 C6 118.1(5) . . ?
C10 N2 Co1 125.6(4) . . ?
C6 N2 Co1 116.1(3) . . ?
C20 N4 C16 118.2(5) . . ?
C20 N4 Co1 125.6(4) . . ?
C16 N4 Co1 116.0(4) . . ?
N3 C15 C14 120.8(5) . . ?
N3 C15 C16 115.6(4) . . ?
C14 C15 C16 123.6(5) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N3 C11 C12 123.0(6) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
N2 C6 C7 121.1(5) . . ?
N2 C6 C5 115.3(5) . . ?
C7 C6 C5 123.6(5) . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
F5 C23 F6 108.5(5) . . ?
F5 C23 C24 108.9(5) . . ?
F6 C23 C24 107.9(5) . . ?
F5 C23 C22 108.0(5) . . ?
F6 C23 C22 109.0(5) . . ?
C24 C23 C22 114.4(5) . . ?
N4 C16 C17 121.7(5) . . ?
N4 C16 C15 116.1(5) . . ?
C17 C16 C15 122.2(5) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
F3 C22 F4 109.0(5) . . ?
F3 C22 C23 109.8(5) . . ?
F4 C22 C23 109.6(5) . . ?
F3 C22 C21 106.6(5) . . ?
F4 C22 C21 106.8(5) . . ?
C23 C22 C21 114.8(5) . . ?
N1 C5 C4 120.0(5) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 123.7(6) . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
F8 C24 F7 107.8(5) . . ?
F8 C24 C23 109.5(5) . . ?
F7 C24 C23 109.4(5) . . ?
F8 C24 I2 108.8(4) . . ?
F7 C24 I2 108.8(4) . . ?
C23 C24 I2 112.5(4) . . ?
N4 C20 C19 123.3(6) . . ?
N4 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C20 C19 C18 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
F1 C21 F2 107.7(6) . . ?
F1 C21 C22 108.7(5) . . ?
F2 C21 C22 108.9(5) . . ?
F1 C21 I1 109.4(4) . . ?
F2 C21 I1 109.9(4) . . ?
C22 C21 I1 112.1(4) . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
F12 C26 F11 105.2(5) . . ?
F12 C26 C25 113.1(6) . . ?
F11 C26 C25 102.3(6) . . ?
F12 C26 C26 110.2(7) . 5_657 ?
F11 C26 C26 105.4(7) . 5_657 ?
C25 C26 C26 119.0(7) . 5_657 ?
F14 C28 F13 107.5(5) . . ?
F14 C28 C27 108.4(6) . . ?
F13 C28 C27 105.7(6) . . ?
F14 C28 C28 108.4(7) . 5_656 ?
F13 C28 C28 109.1(7) . 5_656 ?
C27 C28 C28 117.4(7) . 5_656 ?
C17 C18 C19 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
F9 C25 F10 111.0(6) . . ?
F9 C25 C26 111.0(7) . . ?
F10 C25 C26 103.1(6) . . ?
F9 C25 I3 109.0(5) . . ?
F10 C25 I3 109.0(5) . . ?
C26 C25 I3 113.6(5) . . ?
F16 C27 F15 106.2(7) . . ?
F16 C27 C28 109.8(7) . . ?
F15 C27 C28 105.2(8) . . ?
F16 C27 I4 112.0(7) . . ?
F15 C27 I4 108.6(6) . . ?
C28 C27 I4 114.5(5) . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1841849'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, 2(C6 F4 I2)'
_chemical_formula_sum            'C32 H16 Cl2 Co F8 I4 N4'
_chemical_formula_weight         1245.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   16.5798(17)
_cell_length_b                   15.3912(9)
_cell_length_c                   16.652(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.758(16)
_cell_angle_gamma                90
_cell_volume                     3688.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3756
_cell_measurement_theta_min      3.7409
_cell_measurement_theta_max      37.6261

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    4.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XCalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13008
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.868
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3237
_reflns_number_gt                2086
_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-2016/4 (Sheldrick, 2016)'
_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)+(0.0280P)²] 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         3237
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.836
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.61961(2) 0.75865(2) 0.86888(3) 0.04822(12) Uani 1 1 d . . . . .
I2 I 0.33503(2) 0.49782(3) 0.84507(3) 0.05691(14) Uani 1 1 d . . . . .
CO1 Co 0.000000 0.55875(6) 0.750000 0.0296(2) Uani 1 2 d S T P . .
CL1 Cl -0.12530(8) 0.45214(8) 0.70517(9) 0.0423(3) Uani 1 1 d . . . . .
F1 F 0.43960(19) 0.67463(19) 0.8577(2) 0.0602(9) Uani 1 1 d . . . . .
N2 N -0.0230(2) 0.5786(2) 0.6138(3) 0.0304(10) Uani 1 1 d . . . . .
F4 F 0.7310(2) 0.5788(2) 0.9108(3) 0.0772(11) Uani 1 1 d . . . . .
N1 N 0.1021(3) 0.6562(2) 0.7689(3) 0.0340(10) Uani 1 1 d . . . . .
C6 C 0.0316(3) 0.6390(3) 0.6049(3) 0.0294(12) Uani 1 1 d . . . . .
F3 F 0.6809(2) 0.4137(2) 0.9181(4) 0.1173(18) Uani 1 1 d . . . . .
C5 C 0.1045(3) 0.6778(3) 0.6922(3) 0.0320(12) Uani 1 1 d . . . . .
F2 F 0.5113(3) 0.3777(2) 0.8899(4) 0.1088(17) Uani 1 1 d . . . . .
C10 C -0.0891(3) 0.5410(3) 0.5367(3) 0.0355(12) Uani 1 1 d . . . . .
H8 H -0.126665 0.499294 0.542234 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0484(3) 0.6211(3) 0.4409(4) 0.0436(14) Uani 1 1 d . . . . .
H6 H -0.056181 0.634589 0.383013 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2394(4) 0.7645(3) 0.7795(4) 0.0519(16) Uani 1 1 d . . . . .
H3 H 0.284776 0.802017 0.782573 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0187(3) 0.6607(4) 0.5191(4) 0.0437(14) Uani 1 1 d . . . . .
H5 H 0.056196 0.702876 0.514260 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1727(3) 0.7316(3) 0.6959(4) 0.0481(15) Uani 1 1 d . . . . .
H4 H 0.173668 0.745503 0.641981 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2380(4) 0.7417(3) 0.8571(4) 0.0513(15) Uani 1 1 d . . . . .
H2 H 0.283235 0.761756 0.914703 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1044(3) 0.5603(3) 0.4505(3) 0.0400(13) Uani 1 1 d . . . . .
H7 H -0.151833 0.532981 0.398767 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1684(4) 0.6882(4) 0.8488(4) 0.0497(15) Uani 1 1 d . . . . .
H1 H 0.167272 0.673365 0.902348 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5853(3) 0.6310(3) 0.8833(4) 0.0431(14) Uani 1 1 d . . . . .
C16 C 0.6454(4) 0.5623(4) 0.8992(4) 0.0591(17) Uani 1 1 d . . . . .
C12 C 0.4989(3) 0.6095(4) 0.8708(4) 0.0438(14) Uani 1 1 d . . . . .
C15 C 0.6198(4) 0.4788(4) 0.9007(5) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.4701(3) 0.5255(4) 0.8717(4) 0.0481(15) Uani 1 1 d . . . . .
C14 C 0.5332(4) 0.4617(4) 0.8875(5) 0.0669(19) 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
I1 C11 2.092(5) . ?
I2 C13 2.100(5) . ?
CO1 N2 2.127(4) . ?
CO1 N2 2.127(4) 2_556 ?
CO1 N1 2.165(4) 2_556 ?
CO1 N1 2.165(4) . ?
CO1 CL1 2.4548(14) . ?
CO1 CL1 2.4548(14) 2_556 ?
F1 C12 1.344(5) . ?
N2 C10 1.338(6) . ?
N2 C6 1.357(5) . ?
F4 C16 1.358(6) . ?
N1 C1 1.330(6) . ?
N1 C5 1.339(6) . ?
C6 C7 1.377(7) . ?
C6 C5 1.478(6) . ?
F3 C15 1.351(6) . ?
C5 C4 1.378(6) . ?
F2 C14 1.349(6) . ?
C10 C9 1.361(7) . ?
C10 H8 0.9300 . ?
C8 C7 1.367(7) . ?
C8 C9 1.382(7) . ?
C8 H6 0.9300 . ?
C3 C2 1.350(8) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C7 H5 0.9300 . ?
C4 H4 0.9300 . ?
C2 C1 1.367(7) . ?
C2 H2 0.9300 . ?
C9 H7 0.9300 . ?
C1 H1 0.9300 . ?
C11 C12 1.381(7) . ?
C11 C16 1.386(7) . ?
C16 C15 1.357(8) . ?
C12 C13 1.380(7) . ?
C15 C14 1.366(8) . ?
C13 C14 1.363(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 CO1 N2 163.5(2) . 2_556 ?
N2 CO1 N1 91.83(15) . 2_556 ?
N2 CO1 N1 76.63(15) 2_556 2_556 ?
N2 CO1 N1 76.63(15) . . ?
N2 CO1 N1 91.83(15) 2_556 . ?
N1 CO1 N1 92.3(2) 2_556 . ?
N2 CO1 CL1 95.45(11) . . ?
N2 CO1 CL1 95.59(10) 2_556 . ?
N1 CO1 CL1 86.34(10) 2_556 . ?
N1 CO1 CL1 171.92(11) . . ?
N2 CO1 CL1 95.59(10) . 2_556 ?
N2 CO1 CL1 95.45(11) 2_556 2_556 ?
N1 CO1 CL1 171.92(11) 2_556 2_556 ?
N1 CO1 CL1 86.35(10) . 2_556 ?
CL1 CO1 CL1 96.11(7) . 2_556 ?
C10 N2 C6 117.7(4) . . ?
C10 N2 CO1 126.1(3) . . ?
C6 N2 CO1 116.0(3) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 CO1 126.9(4) . . ?
C5 N1 CO1 115.1(3) . . ?
N2 C6 C7 120.7(4) . . ?
N2 C6 C5 115.7(4) . . ?
C7 C6 C5 123.6(5) . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 116.1(4) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C10 C9 123.6(5) . . ?
N2 C10 H8 118.2 . . ?
C9 C10 H8 118.2 . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 H6 121.1 . . ?
C9 C8 H6 121.1 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H5 119.5 . . ?
C6 C7 H5 119.5 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H7 120.5 . . ?
C8 C9 H7 120.5 . . ?
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C12 C11 C16 116.1(5) . . ?
C12 C11 I1 121.9(4) . . ?
C16 C11 I1 121.8(4) . . ?
C15 C16 F4 119.3(5) . . ?
C15 C16 C11 121.5(5) . . ?
F4 C16 C11 119.1(6) . . ?
F1 C12 C13 118.1(5) . . ?
F1 C12 C11 117.7(5) . . ?
C13 C12 C11 124.1(5) . . ?
F3 C15 C16 119.9(6) . . ?
F3 C15 C14 120.5(6) . . ?
C16 C15 C14 119.6(5) . . ?
C14 C13 C12 116.1(5) . . ?
C14 C13 I2 122.0(4) . . ?
C12 C13 I2 121.8(4) . . ?
F2 C14 C13 120.3(5) . . ?
F2 C14 C15 117.3(6) . . ?
C13 C14 C15 122.4(6) . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1841854'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, C6 F4 I2'
_chemical_formula_sum            'C30 H16 Cl2 Co F4 I2 N4'
_chemical_formula_weight         892.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   13.4604(9)
_cell_length_b                   23.4681(15)
_cell_length_c                   9.7735(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.252(7)
_cell_angle_gamma                90
_cell_volume                     3017.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3202
_cell_measurement_theta_min      4.2470
_cell_measurement_theta_max      24.4390

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            29145
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.076
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6922
_reflns_number_gt                3893
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0088P)²] 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         6922
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
I2 I 0.53054(3) 0.31110(2) 0.34256(4) 0.05487(13) Uani 1 1 d . . . . .
I1 I 0.74074(3) 0.34927(2) 0.63867(5) 0.05707(14) Uani 1 1 d . . . . .
Co1 Co 0.24027(5) 0.41530(3) 0.32565(8) 0.03535(19) Uani 1 1 d . . . . .
Cl2 Cl 0.36716(10) 0.39922(6) 0.19005(15) 0.0467(4) Uani 1 1 d . . . . .
Cl1 Cl 0.21019(9) 0.51470(6) 0.24843(16) 0.0476(4) Uani 1 1 d . . . . .
F4 F 0.8357(2) 0.23172(16) 0.7644(4) 0.0788(12) Uani 1 1 d . . . . .
N2 N 0.2435(3) 0.32443(19) 0.3804(4) 0.0380(11) Uani 1 1 d . . . . .
N4 N 0.1356(3) 0.42621(18) 0.4676(5) 0.0394(11) Uani 1 1 d . . . . .
N3 N 0.3398(3) 0.43764(18) 0.5192(4) 0.0381(11) Uani 1 1 d . . . . .
F3 F 0.7914(3) 0.12292(17) 0.7001(4) 0.0938(14) Uani 1 1 d . . . . .
F1 F 0.5268(3) 0.17765(17) 0.3309(4) 0.0901(13) Uani 1 1 d . . . . .
N1 N 0.1178(3) 0.37965(19) 0.1713(4) 0.0385(11) Uani 1 1 d . . . . .
F2 F 0.6365(3) 0.09553(17) 0.4838(5) 0.1099(17) Uani 1 1 d . . . . .
C11 C 0.1773(4) 0.2929(2) 0.2869(6) 0.0368(13) Uani 1 1 d . . . . .
C12 C 0.1087(4) 0.3224(2) 0.1779(5) 0.0363(13) Uani 1 1 d . . . . .
C23 C 0.1837(4) 0.4449(2) 0.5975(6) 0.0398(13) Uani 1 1 d . . . . .
C10 C 0.3042(4) 0.2968(3) 0.4849(6) 0.0496(16) Uani 1 1 d . . . . .
H10 H 0.3492 0.3181 0.5506 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0326(4) 0.2919(3) 0.0830(6) 0.0491(16) Uani 1 1 d . . . . .
C25 C 0.7044(4) 0.2643(3) 0.5791(6) 0.0451(15) Uani 1 1 d . . . . .
C26 C 0.6245(4) 0.2500(3) 0.4654(6) 0.0478(15) Uani 1 1 d . . . . .
C1 C 0.0507(4) 0.4080(2) 0.0772(6) 0.0433(14) Uani 1 1 d . . . . .
H1 H 0.0565 0.4474 0.0744 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2928(4) 0.4505(2) 0.6247(6) 0.0397(14) Uani 1 1 d . . . . .
C22 C 0.0357(4) 0.4193(2) 0.4423(7) 0.0514(17) Uani 1 1 d . . . . .
H22 H 0.0028 0.4058 0.3550 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3039(4) 0.2375(3) 0.5013(7) 0.0577(18) Uani 1 1 d . . . . .
H9 H 0.3482 0.2201 0.5756 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4412(4) 0.4416(2) 0.5439(6) 0.0480(16) Uani 1 1 d . . . . .
H13 H 0.4747 0.4326 0.4726 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1706(4) 0.2329(3) 0.2960(6) 0.0486(16) Uani 1 1 d . . . . .
C3 C -0.0364(4) 0.3238(3) -0.0139(6) 0.0553(17) Uani 1 1 d . . . . .
H3 H -0.0883 0.3054 -0.0761 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0229(5) 0.4317(3) 0.5425(8) 0.065(2) Uani 1 1 d . . . . .
H21 H -0.0930 0.4265 0.5214 0.078 Uiso 1 1 calc R U . . .
C30 C 0.7585(4) 0.2208(3) 0.6540(7) 0.0565(17) Uani 1 1 d . . . . .
C14 C 0.4984(4) 0.4589(3) 0.6740(7) 0.0561(18) Uani 1 1 d . . . . .
H14 H 0.5688 0.4614 0.6882 0.067 Uiso 1 1 calc R U . . .
C2 C -0.0285(4) 0.3820(3) -0.0186(6) 0.0591(18) Uani 1 1 d . . . . .
H2 H -0.0742 0.4034 -0.0832 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3452(5) 0.4677(3) 0.7578(6) 0.0514(16) Uani 1 1 d . . . . .
C8 C 0.2378(4) 0.2057(3) 0.4069(7) 0.0605(19) Uani 1 1 d . . . . .
H8 H 0.2371 0.1662 0.4154 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1298(5) 0.4578(2) 0.7032(7) 0.0534(17) Uani 1 1 d . . . . .
C20 C 0.0243(5) 0.4513(3) 0.6692(8) 0.0612(19) Uani 1 1 d . . . . .
H20 H -0.0138 0.4606 0.7350 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7376(5) 0.1642(3) 0.6219(7) 0.0622(19) Uani 1 1 d . . . . .
C6 C 0.0956(5) 0.2039(3) 0.1929(7) 0.0618(19) Uani 1 1 d . . . . .
H6 H 0.0930 0.1644 0.1955 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6031(5) 0.1935(3) 0.4371(7) 0.0617(19) Uani 1 1 d . . . . .
C15 C 0.4508(5) 0.4720(3) 0.7796(7) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.4886 0.4837 0.8660 0.079 Uiso 1 1 calc R U . . .
C5 C 0.0300(5) 0.2312(3) 0.0942(7) 0.068(2) Uani 1 1 d . . . . .
H5 H -0.0183 0.2105 0.0314 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2892(6) 0.4797(3) 0.8628(7) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.3240 0.4902 0.9519 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1874(6) 0.4762(3) 0.8361(7) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.1533 0.4861 0.9060 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6584(5) 0.1499(3) 0.5142(8) 0.069(2) 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
I2 C26 2.110(6) . ?
I1 C25 2.106(6) . ?
Co1 N3 2.138(4) . ?
Co1 N1 2.153(4) . ?
Co1 N4 2.192(4) . ?
Co1 N2 2.197(4) . ?
Co1 Cl2 2.4036(15) . ?
Co1 Cl1 2.4587(15) . ?
F4 C30 1.354(6) . ?
N2 C10 1.333(6) . ?
N2 C11 1.354(6) . ?
N4 C22 1.324(6) . ?
N4 C23 1.369(6) . ?
N3 C13 1.338(6) . ?
N3 C24 1.354(6) . ?
F3 C29 1.346(7) . ?
F1 C27 1.348(6) . ?
N1 C1 1.324(6) . ?
N1 C12 1.352(6) . ?
F2 C28 1.330(7) . ?
C11 C7 1.413(7) . ?
C11 C12 1.432(7) . ?
C12 C4 1.421(7) . ?
C23 C19 1.415(7) . ?
C23 C24 1.441(7) . ?
C10 C9 1.401(8) . ?
C10 H10 0.9300 . ?
C4 C3 1.396(8) . ?
C4 C5 1.430(8) . ?
C25 C30 1.372(8) . ?
C25 C26 1.413(7) . ?
C26 C27 1.374(8) . ?
C1 C2 1.401(7) . ?
C1 H1 0.9300 . ?
C24 C16 1.401(7) . ?
C22 C21 1.412(8) . ?
C22 H22 0.9300 . ?
C9 C8 1.360(8) . ?
C9 H9 0.9300 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9300 . ?
C7 C8 1.409(8) . ?
C7 C6 1.437(8) . ?
C3 C2 1.369(8) . ?
C3 H3 0.9300 . ?
C21 C20 1.346(8) . ?
C21 H21 0.9300 . ?
C30 C29 1.380(8) . ?
C14 C15 1.361(8) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C16 C15 1.396(8) . ?
C16 C17 1.424(8) . ?
C8 H8 0.9300 . ?
C19 C20 1.396(8) . ?
C19 C18 1.431(8) . ?
C20 H20 0.9300 . ?
C29 C28 1.371(8) . ?
C6 C5 1.326(8) . ?
C6 H6 0.9300 . ?
C27 C28 1.388(9) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C17 C18 1.342(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N3 Co1 N1 163.27(17) . . ?
N3 Co1 N4 77.16(16) . . ?
N1 Co1 N4 89.39(16) . . ?
N3 Co1 N2 92.65(16) . . ?
N1 Co1 N2 76.47(16) . . ?
N4 Co1 N2 86.63(16) . . ?
N3 Co1 Cl2 98.11(12) . . ?
N1 Co1 Cl2 94.63(12) . . ?
N4 Co1 Cl2 174.12(12) . . ?
N2 Co1 Cl2 90.14(11) . . ?
N3 Co1 Cl1 94.04(12) . . ?
N1 Co1 Cl1 95.85(12) . . ?
N4 Co1 Cl1 89.85(12) . . ?
N2 Co1 Cl1 171.57(11) . . ?
Cl2 Co1 Cl1 94.00(5) . . ?
C10 N2 C11 117.3(5) . . ?
C10 N2 Co1 129.5(4) . . ?
C11 N2 Co1 113.0(3) . . ?
C22 N4 C23 118.3(5) . . ?
C22 N4 Co1 129.2(4) . . ?
C23 N4 Co1 112.5(3) . . ?
C13 N3 C24 118.1(5) . . ?
C13 N3 Co1 126.9(4) . . ?
C24 N3 Co1 115.0(3) . . ?
C1 N1 C12 118.5(4) . . ?
C1 N1 Co1 126.9(4) . . ?
C12 N1 Co1 114.6(3) . . ?
N2 C11 C7 122.9(5) . . ?
N2 C11 C12 117.7(5) . . ?
C7 C11 C12 119.3(5) . . ?
N1 C12 C4 122.0(5) . . ?
N1 C12 C11 117.8(5) . . ?
C4 C12 C11 120.2(5) . . ?
N4 C23 C19 122.0(5) . . ?
N4 C23 C24 117.6(5) . . ?
C19 C23 C24 120.4(5) . . ?
N2 C10 C9 123.8(6) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C3 C4 C12 117.1(6) . . ?
C3 C4 C5 124.3(6) . . ?
C12 C4 C5 118.6(5) . . ?
C30 C25 C26 118.3(6) . . ?
C30 C25 I1 119.4(4) . . ?
C26 C25 I1 122.3(4) . . ?
C27 C26 C25 118.6(6) . . ?
C27 C26 I2 117.8(4) . . ?
C25 C26 I2 123.5(5) . . ?
N1 C1 C2 123.8(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N3 C24 C16 123.1(5) . . ?
N3 C24 C23 117.5(5) . . ?
C16 C24 C23 119.4(5) . . ?
N4 C22 C21 122.7(6) . . ?
N4 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N3 C13 C14 121.8(6) . . ?
N3 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C8 C7 C11 117.4(6) . . ?
C8 C7 C6 124.4(6) . . ?
C11 C7 C6 118.2(5) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
F4 C30 C25 121.0(6) . . ?
F4 C30 C29 116.7(6) . . ?
C25 C30 C29 122.3(6) . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C15 C16 C24 117.3(6) . . ?
C15 C16 C17 123.6(6) . . ?
C24 C16 C17 119.1(6) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C20 C19 C23 117.1(6) . . ?
C20 C19 C18 125.2(6) . . ?
C23 C19 C18 117.6(6) . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
F3 C29 C28 119.8(6) . . ?
F3 C29 C30 120.3(6) . . ?
C28 C29 C30 119.8(6) . . ?
C5 C6 C7 122.8(6) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
F1 C27 C26 120.9(6) . . ?
F1 C27 C28 116.6(6) . . ?
C26 C27 C28 122.4(6) . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
F2 C28 C29 120.3(6) . . ?
F2 C28 C27 121.2(6) . . ?
C29 C28 C27 118.5(6) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1841853'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, 2(C6 F4 I2)'
_chemical_formula_sum            'C32 H16 Cl2 Co F8 I4 N4'
_chemical_formula_weight         1245.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.5049(5)
_cell_length_b                   8.5031(4)
_cell_length_c                   30.2853(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3735.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    5726
_cell_measurement_theta_min      3.7301
_cell_measurement_theta_max      36.4511

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19309
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3271
_reflns_number_gt                2230
_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-2016/4 (Sheldrick, 2016)'
_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)+(0.0304P)²] 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         3271
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.42193(2) 0.65070(4) 0.40527(2) 0.05375(11) Uani 1 1 d . . . . .
I2 I 0.36083(2) 0.30752(4) 0.47322(2) 0.07321(14) Uani 1 1 d . . . . .
CO1 Co 0.500000 0.45690(9) 0.250000 0.0348(2) Uani 1 2 d S T P . .
CL1 Cl 0.46220(7) 0.65224(14) 0.30524(3) 0.0462(3) Uani 1 1 d . . . . .
F4 F 0.4165(2) 0.9364(3) 0.46942(9) 0.0771(9) Uani 1 1 d . . . . .
F1 F 0.3282(2) 0.4323(4) 0.56845(9) 0.0775(9) Uani 1 1 d . . . . .
N1 N 0.3606(2) 0.4354(4) 0.22744(11) 0.0365(8) Uani 1 1 d . . . . .
F3 F 0.3819(2) 0.9686(4) 0.55579(10) 0.0843(10) Uani 1 1 d . . . . .
F2 F 0.3377(2) 0.7175(4) 0.60499(9) 0.0842(10) Uani 1 1 d . . . . .
N2 N 0.4409(2) 0.2823(4) 0.29267(11) 0.0399(9) Uani 1 1 d . . . . .
C12 C 0.3695(3) 0.5341(5) 0.49827(16) 0.0444(11) Uani 1 1 d . . . . .
C11 C 0.3924(3) 0.6628(5) 0.47289(14) 0.0437(11) Uani 1 1 d . . . . .
C6 C 0.3484(3) 0.2685(5) 0.29060(14) 0.0384(10) Uani 1 1 d . . . . .
C5 C 0.3042(3) 0.3539(5) 0.25377(14) 0.0385(10) Uani 1 1 d . . . . .
C1 C 0.3250(3) 0.5052(5) 0.19190(14) 0.0466(11) Uani 1 1 d . . . . .
H1 H 0.364200 0.560912 0.173327 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3961(3) 0.8075(6) 0.49280(16) 0.0500(12) Uani 1 1 d . . . . .
C4 C 0.2099(3) 0.3451(5) 0.24545(16) 0.0504(12) Uani 1 1 d . . . . .
H4 H 0.171209 0.290066 0.264417 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4857(3) 0.2040(6) 0.32353(16) 0.0553(13) Uani 1 1 d . . . . .
H10 H 0.549430 0.214851 0.325144 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3511(3) 0.5543(6) 0.54311(16) 0.0538(13) Uani 1 1 d . . . . .
C2 C 0.2327(3) 0.4983(6) 0.18151(15) 0.0518(12) Uani 1 1 d . . . . .
H2 H 0.210193 0.547166 0.156237 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3007(3) 0.1759(5) 0.32011(15) 0.0560(13) Uani 1 1 d . . . . .
H7 H 0.236794 0.169086 0.318507 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3558(3) 0.6995(6) 0.56202(15) 0.0540(13) Uani 1 1 d . . . . .
C15 C 0.3776(3) 0.8263(6) 0.53721(17) 0.0544(13) Uani 1 1 d . . . . .
C3 C 0.1753(3) 0.4188(6) 0.20888(17) 0.0570(13) Uani 1 1 d . . . . .
H3 H 0.112488 0.414409 0.202826 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3477(4) 0.0943(6) 0.35168(16) 0.0661(15) Uani 1 1 d . . . . .
H8 H 0.316307 0.031180 0.371740 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4425(4) 0.1069(6) 0.35344(16) 0.0656(15) Uani 1 1 d . . . . .
H9 H 0.476365 0.051092 0.374307 0.079 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 C11 2.095(4) . ?
I2 C12 2.075(4) . ?
CO1 N1 2.143(3) 3_655 ?
CO1 N1 2.143(3) . ?
CO1 N2 2.147(3) . ?
CO1 N2 2.147(3) 3_655 ?
CO1 CL1 2.4203(12) 3_655 ?
CO1 CL1 2.4204(12) . ?
F4 C16 1.338(5) . ?
F1 C13 1.332(5) . ?
N1 C1 1.333(5) . ?
N1 C5 1.335(5) . ?
F3 C15 1.336(5) . ?
F2 C14 1.337(5) . ?
N2 C10 1.319(5) . ?
N2 C6 1.347(5) . ?
C12 C11 1.378(6) . ?
C12 C13 1.395(6) . ?
C11 C16 1.371(6) . ?
C6 C7 1.378(6) . ?
C6 C5 1.478(6) . ?
C5 C4 1.392(5) . ?
C1 C2 1.376(6) . ?
C1 H1 0.9300 . ?
C16 C15 1.381(6) . ?
C4 C3 1.368(6) . ?
C4 H4 0.9300 . ?
C10 C9 1.377(6) . ?
C10 H10 0.9300 . ?
C13 C14 1.363(7) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9300 . ?
C7 C8 1.364(6) . ?
C7 H7 0.9300 . ?
C14 C15 1.351(6) . ?
C3 H3 0.9300 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?

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 170.20(18) 3_655 . ?
N1 CO1 N2 97.25(13) 3_655 . ?
N1 CO1 N2 75.86(13) . . ?
N1 CO1 N2 75.86(13) 3_655 3_655 ?
N1 CO1 N2 97.25(13) . 3_655 ?
N2 CO1 N2 92.52(18) . 3_655 ?
N1 CO1 CL1 93.73(9) 3_655 3_655 ?
N1 CO1 CL1 92.99(9) . 3_655 ?
N2 CO1 CL1 168.83(9) . 3_655 ?
N2 CO1 CL1 88.16(9) 3_655 3_655 ?
N1 CO1 CL1 92.99(9) 3_655 . ?
N1 CO1 CL1 93.73(9) . . ?
N2 CO1 CL1 88.16(9) . . ?
N2 CO1 CL1 168.83(9) 3_655 . ?
CL1 CO1 CL1 93.33(6) 3_655 . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 CO1 125.8(3) . . ?
C5 N1 CO1 115.6(3) . . ?
C10 N2 C6 118.7(4) . . ?
C10 N2 CO1 125.4(3) . . ?
C6 N2 CO1 115.5(3) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 I2 123.2(3) . . ?
C13 C12 I2 117.3(4) . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 I1 117.8(3) . . ?
C12 C11 I1 123.7(3) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 115.1(4) . . ?
C7 C6 C5 123.5(4) . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 122.5(4) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
F4 C16 C11 120.7(4) . . ?
F4 C16 C15 117.6(4) . . ?
C11 C16 C15 121.6(4) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
F1 C13 C14 118.4(4) . . ?
F1 C13 C12 120.9(5) . . ?
C14 C13 C12 120.7(4) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
F2 C14 C15 119.7(5) . . ?
F2 C14 C13 120.2(5) . . ?
C15 C14 C13 120.1(4) . . ?
F3 C15 C14 120.0(5) . . ?
F3 C15 C16 120.4(4) . . ?
C14 C15 C16 119.6(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1841846'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, 2(C6 F5 I)'
_chemical_formula_sum            'C36 H16 Cl2 Co F10 I2 N4'
_chemical_formula_weight         1078.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   7.9892(4)
_cell_length_b                   13.5176(7)
_cell_length_c                   33.897(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.075(5)
_cell_angle_gamma                90
_cell_volume                     3658.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3462
_cell_measurement_theta_min      4.5940
_cell_measurement_theta_max      24.5450

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    2.388
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            15973
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         4.157
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3563
_reflns_number_gt                2695
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0183P)²+2.9252P] 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         3563
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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 0.37793(3) 0.42844(2) 0.61962(2) 0.05570(10) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.34772(5) 0.7500 0.04281(17) Uani 1 2 d S T P . .
Cl1 Cl 0.34483(10) 0.46895(7) 0.71009(3) 0.0544(2) Uani 1 1 d . . . . .
F1 F 0.6850(3) 0.3964(2) 0.56211(8) 0.0952(8) Uani 1 1 d . . . . .
N2 N 0.5996(3) 0.2327(2) 0.78780(9) 0.0479(7) Uani 1 1 d . . . . .
F5 F 0.0986(3) 0.4051(2) 0.55091(8) 0.1006(9) Uani 1 1 d . . . . .
N1 N 0.3106(3) 0.3314(2) 0.79225(8) 0.0443(7) Uani 1 1 d . . . . .
C11 C 0.5072(4) 0.2156(2) 0.81964(10) 0.0435(8) Uani 1 1 d . . . . .
C12 C 0.3505(4) 0.2673(2) 0.82180(10) 0.0420(8) Uani 1 1 d . . . . .
F3 F 0.4105(5) 0.3442(2) 0.44020(9) 0.1369(12) Uani 1 1 d . . . . .
F2 F 0.6983(4) 0.3583(2) 0.48484(9) 0.1254(12) Uani 1 1 d . . . . .
C13 C 0.3912(5) 0.4010(3) 0.55904(12) 0.0584(10) Uani 1 1 d . . . . .
C7 C 0.5561(5) 0.1504(3) 0.85004(12) 0.0558(10) Uani 1 1 d . . . . .
F4 F 0.1121(4) 0.3683(3) 0.47376(9) 0.1370(12) Uani 1 1 d . . . . .
C6 C 0.4497(6) 0.1390(3) 0.88289(13) 0.0690(12) Uani 1 1 d . . . . .
H6 H 0.4829 0.0971 0.9035 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0563(4) 0.3673(3) 0.82435(13) 0.0636(11) Uani 1 1 d . . . . .
H2 H -0.0446 0.4017 0.8242 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7428(4) 0.1842(3) 0.78579(13) 0.0615(11) Uani 1 1 d . . . . .
H10 H 0.8071 0.1945 0.7638 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1669(4) 0.3800(3) 0.79369(11) 0.0537(10) Uani 1 1 d . . . . .
H1 H 0.1385 0.4243 0.7735 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2483(4) 0.2523(3) 0.85421(10) 0.0508(9) Uani 1 1 d . . . . .
C5 C 0.3046(6) 0.1868(3) 0.88466(12) 0.0679(11) Uani 1 1 d . . . . .
H5 H 0.2384 0.1771 0.9063 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0975(5) 0.3049(3) 0.85402(13) 0.0663(12) Uani 1 1 d . . . . .
H3 H 0.0251 0.2966 0.8746 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7106(6) 0.1026(3) 0.84634(15) 0.0734(13) Uani 1 1 d . . . . .
H8 H 0.7497 0.0594 0.8659 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2502(6) 0.3937(3) 0.53524(15) 0.0728(12) Uani 1 1 d . . . . .
C9 C 0.8023(5) 0.1193(3) 0.81442(15) 0.0743(13) Uani 1 1 d . . . . .
H9 H 0.9044 0.0874 0.8117 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5407(6) 0.3882(3) 0.54096(14) 0.0689(11) Uani 1 1 d . . . . .
C15 C 0.5484(7) 0.3692(3) 0.50170(18) 0.0846(15) Uani 1 1 d . . . . .
C17 C 0.2554(7) 0.3740(4) 0.49555(16) 0.0842(14) Uani 1 1 d . . . . .
C16 C 0.4051(9) 0.3627(4) 0.47899(16) 0.0927(16) 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
I1 C13 2.093(4) . ?
Co1 N1 2.132(3) 2_656 ?
Co1 N1 2.132(3) . ?
Co1 N2 2.150(3) . ?
Co1 N2 2.150(3) 2_656 ?
Co1 Cl1 2.4353(10) 2_656 ?
Co1 Cl1 2.4353(10) . ?
F1 C14 1.340(5) . ?
N2 C10 1.321(4) . ?
N2 C11 1.349(4) . ?
F5 C18 1.349(5) . ?
N1 C1 1.325(4) . ?
N1 C12 1.354(4) . ?
C11 C7 1.400(5) . ?
C11 C12 1.438(4) . ?
C12 C4 1.407(4) . ?
F3 C16 1.341(5) . ?
F2 C15 1.354(5) . ?
C13 C18 1.365(6) . ?
C13 C14 1.373(5) . ?
C7 C8 1.403(5) . ?
C7 C6 1.433(5) . ?
F4 C17 1.342(5) . ?
C6 C5 1.330(6) . ?
C6 H6 0.9300 . ?
C2 C3 1.345(5) . ?
C2 C1 1.399(5) . ?
C2 H2 0.9300 . ?
C10 C9 1.381(5) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C4 C3 1.398(5) . ?
C4 C5 1.421(5) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C8 C9 1.347(6) . ?
C8 H8 0.9300 . ?
C18 C17 1.373(6) . ?
C9 H9 0.9300 . ?
C14 C15 1.359(6) . ?
C15 C16 1.359(7) . ?
C17 C16 1.348(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 168.14(15) 2_656 . ?
N1 Co1 N2 93.97(10) 2_656 . ?
N1 Co1 N2 77.37(10) . . ?
N1 Co1 N2 77.37(10) 2_656 2_656 ?
N1 Co1 N2 93.97(10) . 2_656 ?
N2 Co1 N2 87.32(15) . 2_656 ?
N1 Co1 Cl1 94.78(8) 2_656 2_656 ?
N1 Co1 Cl1 93.20(8) . 2_656 ?
N2 Co1 Cl1 89.17(8) . 2_656 ?
N2 Co1 Cl1 171.14(7) 2_656 2_656 ?
N1 Co1 Cl1 93.20(8) 2_656 . ?
N1 Co1 Cl1 94.78(8) . . ?
N2 Co1 Cl1 171.14(7) . . ?
N2 Co1 Cl1 89.17(8) 2_656 . ?
Cl1 Co1 Cl1 95.42(5) 2_656 . ?
C10 N2 C11 117.1(3) . . ?
C10 N2 Co1 129.1(3) . . ?
C11 N2 Co1 113.5(2) . . ?
C1 N1 C12 118.1(3) . . ?
C1 N1 Co1 127.6(2) . . ?
C12 N1 Co1 114.2(2) . . ?
N2 C11 C7 123.4(3) . . ?
N2 C11 C12 117.4(3) . . ?
C7 C11 C12 119.2(3) . . ?
N1 C12 C4 122.8(3) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 120.1(3) . . ?
C18 C13 C14 116.1(4) . . ?
C18 C13 I1 121.5(3) . . ?
C14 C13 I1 122.4(3) . . ?
C11 C7 C8 116.5(4) . . ?
C11 C7 C6 118.8(4) . . ?
C8 C7 C6 124.6(4) . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N2 C10 C9 123.8(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C4 C12 116.6(4) . . ?
C3 C4 C5 124.8(4) . . ?
C12 C4 C5 118.6(3) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
F5 C18 C13 119.5(4) . . ?
F5 C18 C17 117.9(4) . . ?
C13 C18 C17 122.7(4) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
F1 C14 C15 118.1(4) . . ?
F1 C14 C13 119.8(4) . . ?
C15 C14 C13 122.2(5) . . ?
F2 C15 C14 120.4(5) . . ?
F2 C15 C16 119.6(5) . . ?
C14 C15 C16 120.0(5) . . ?
F4 C17 C16 121.1(5) . . ?
F4 C17 C18 119.7(5) . . ?
C16 C17 C18 119.2(5) . . ?
F3 C16 C17 119.4(6) . . ?
F3 C16 C15 120.7(6) . . ?
C17 C16 C15 119.9(5) . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1841845'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, C4 F8 I2'
_chemical_formula_sum            'C28 H16 Cl2 Co F8 I2 N4'
_chemical_formula_weight         944.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   13.7036(12)
_cell_length_b                   15.5273(10)
_cell_length_c                   15.8979(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.746(9)
_cell_angle_gamma                90
_cell_volume                     3142.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    2180
_cell_measurement_theta_min      4.7320
_cell_measurement_theta_max      29.0140

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            6199
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.142
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2765
_reflns_number_gt                2305
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0631P)²+43.2941P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2765
_refine_ls_number_parameters     205
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48626(5) 0.42240(4) 0.30403(4) 0.0688(3) Uani 1 1 d . U . . .
Co1 Co 0.2500 0.14017(8) 0.5000 0.0354(4) Uani 1 2 d S T P . .
Cl1 Cl 0.20520(15) 0.03527(12) 0.37741(11) 0.0466(5) Uani 1 1 d . . . . .
N1 N 0.4106(4) 0.1503(4) 0.5153(4) 0.0384(13) Uani 1 1 d . . . . .
N2 N 0.3083(5) 0.2420(4) 0.6001(4) 0.0405(13) Uani 1 1 d . . . . .
F1 F 0.7395(6) 0.4514(5) 0.3867(5) 0.0965(19) Uani 1 1 d . U . . .
C12 C 0.4675(5) 0.2073(5) 0.5801(4) 0.0381(15) Uani 1 1 d . . . . .
C11 C 0.4130(6) 0.2560(4) 0.6253(4) 0.0397(16) Uani 1 1 d . . . . .
F4 F 0.5774(7) 0.3897(6) 0.4970(6) 0.118(2) Uani 1 1 d . U . . .
F2 F 0.6461(7) 0.5326(6) 0.4576(6) 0.118(2) Uani 1 1 d . U . . .
C1 C 0.4611(6) 0.1049(5) 0.4736(5) 0.0472(17) Uani 1 1 d . . . . .
H1 H 0.4229 0.0669 0.4282 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5770(6) 0.2193(5) 0.6041(6) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.2564(7) 0.2862(5) 0.6409(5) 0.0490(18) Uani 1 1 d . . . . .
H10 H 0.1843 0.2781 0.6230 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4666(7) 0.3150(5) 0.6923(5) 0.0485(18) Uani 1 1 d . . . . .
C2 C 0.5706(7) 0.1117(6) 0.4952(6) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.6037 0.0776 0.4656 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4096(8) 0.3599(6) 0.7348(5) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.4429 0.3999 0.7798 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6289(7) 0.2823(6) 0.6717(6) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.7001 0.2924 0.6858 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5790(7) 0.3269(6) 0.7149(6) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.6160 0.3658 0.7599 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6263(7) 0.1680(6) 0.5588(7) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.6982 0.1732 0.5730 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3063(8) 0.3448(6) 0.7103(6) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.2680 0.3732 0.7394 0.073 Uiso 1 1 calc R U . . .
F3 F 0.6740(9) 0.3193(7) 0.4256(7) 0.154(3) Uani 1 1 d . U . . .
C14 C 0.7057(9) 0.4470(10) 0.4544(8) 0.100(4) Uani 1 1 d D U . . .
C13 C 0.6078(11) 0.3917(11) 0.4244(11) 0.121(5) Uani 1 1 d D 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 C13 2.073(14) . ?
Co1 N1 2.128(6) 2_556 ?
Co1 N1 2.128(6) . ?
Co1 N2 2.174(6) . ?
Co1 N2 2.174(6) 2_556 ?
Co1 Cl1 2.4377(19) . ?
Co1 Cl1 2.4377(19) 2_556 ?
N1 C1 1.325(9) . ?
N1 C12 1.362(9) . ?
N2 C10 1.320(9) . ?
N2 C11 1.357(9) . ?
F1 C14 1.322(13) . ?
C12 C4 1.417(10) . ?
C12 C11 1.430(10) . ?
C11 C7 1.390(10) . ?
F4 C13 1.366(17) . ?
F2 C14 1.570(16) . ?
C1 C2 1.414(11) . ?
C1 H1 0.9300 . ?
C4 C3 1.404(12) . ?
C4 C5 1.431(12) . ?
C10 C9 1.397(12) . ?
C10 H10 0.9300 . ?
C7 C8 1.395(12) . ?
C7 C6 1.457(12) . ?
C2 C3 1.340(13) . ?
C2 H2 0.9300 . ?
C8 C9 1.342(13) . ?
C8 H8 0.9300 . ?
C5 C6 1.330(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
F3 C13 1.441(19) . ?
C14 C13 1.514(9) . ?
C14 C14 1.51(2) 2_656 ?

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 171.5(3) 2_556 . ?
N1 Co1 N2 96.5(2) 2_556 . ?
N1 Co1 N2 77.2(2) . . ?
N1 Co1 N2 77.2(2) 2_556 2_556 ?
N1 Co1 N2 96.5(2) . 2_556 ?
N2 Co1 N2 86.7(3) . 2_556 ?
N1 Co1 Cl1 90.85(16) 2_556 . ?
N1 Co1 Cl1 94.83(17) . . ?
N2 Co1 Cl1 170.54(17) . . ?
N2 Co1 Cl1 89.15(16) 2_556 . ?
N1 Co1 Cl1 94.83(17) 2_556 2_556 ?
N1 Co1 Cl1 90.85(15) . 2_556 ?
N2 Co1 Cl1 89.15(16) . 2_556 ?
N2 Co1 Cl1 170.54(16) 2_556 2_556 ?
Cl1 Co1 Cl1 96.14(10) . 2_556 ?
C1 N1 C12 117.7(6) . . ?
C1 N1 Co1 127.8(5) . . ?
C12 N1 Co1 114.3(5) . . ?
C10 N2 C11 118.3(6) . . ?
C10 N2 Co1 128.3(5) . . ?
C11 N2 Co1 113.3(5) . . ?
N1 C12 C4 122.8(7) . . ?
N1 C12 C11 117.7(6) . . ?
C4 C12 C11 119.5(7) . . ?
N2 C11 C7 122.3(7) . . ?
N2 C11 C12 117.3(6) . . ?
C7 C11 C12 120.4(7) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C4 C12 116.7(8) . . ?
C3 C4 C5 124.9(8) . . ?
C12 C4 C5 118.4(8) . . ?
N2 C10 C9 122.1(8) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C11 C7 C8 117.9(8) . . ?
C11 C7 C6 118.9(8) . . ?
C8 C7 C6 123.2(8) . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C9 C8 C7 119.5(8) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C6 C5 C4 122.4(8) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 120.3(8) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C8 C9 C10 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
F1 C14 C13 108.0(11) . . ?
F1 C14 C14 112.5(13) . 2_656 ?
C13 C14 C14 127.4(11) . 2_656 ?
F1 C14 F2 109.1(11) . . ?
C13 C14 F2 94.6(10) . . ?
C14 C14 F2 102.2(7) 2_656 . ?
F4 C13 C14 105.0(12) . . ?
F4 C13 F3 111.0(12) . . ?
C14 C13 F3 87.6(11) . . ?
F4 C13 I1 113.2(10) . . ?
C14 C13 I1 118.4(10) . . ?
F3 C13 I1 118.6(11) . . ?

_refine_diff_density_max         1.379
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1841847'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, 2(C6 F5 I)'
_chemical_formula_sum            'C32 H16 Cl2 Co F10 I2 N4'
_chemical_formula_weight         1030.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   8.2507(6)
_cell_length_b                   12.9627(13)
_cell_length_c                   32.399(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.121(6)
_cell_angle_gamma                90
_cell_volume                     3462.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    2489
_cell_measurement_theta_min      4.7000
_cell_measurement_theta_max      28.6630

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            7445
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         4.366
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3382
_reflns_number_gt                2897
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0083P)²+12.9849P] 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         3382
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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 0.59761(4) 0.21266(3) 0.61440(2) 0.05582(12) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.30765(7) 0.7500 0.0377(2) Uani 1 2 d S T P . .
Cl1 Cl 0.64138(13) 0.17914(10) 0.70869(4) 0.0490(3) Uani 1 1 d . . . . .
N1 N 0.6988(4) 0.3251(3) 0.79401(11) 0.0397(9) Uani 1 1 d . . . . .
N2 N 0.4211(4) 0.4263(3) 0.79083(12) 0.0423(9) Uani 1 1 d . . . . .
F5 F 0.4104(5) 0.0860(3) 0.54224(12) 0.1014(13) Uani 1 1 d . . . . .
F1 F 0.6934(5) 0.3994(3) 0.55484(12) 0.1023(13) Uani 1 1 d . . . . .
F3 F 0.4540(5) 0.3022(4) 0.42798(11) 0.1157(14) Uani 1 1 d . . . . .
C5 C 0.6777(5) 0.3927(4) 0.82473(14) 0.0404(10) Uani 1 1 d . . . . .
F2 F 0.6280(6) 0.4385(3) 0.47452(13) 0.1182(16) Uani 1 1 d . . . . .
C6 C 0.5177(5) 0.4457(3) 0.82409(14) 0.0409(10) Uani 1 1 d . . . . .
C11 C 0.5540(6) 0.2412(4) 0.55117(16) 0.0553(13) Uani 1 1 d . . . . .
C1 C 0.8422(5) 0.2767(4) 0.79230(15) 0.0481(12) Uani 1 1 d . . . . .
H1 H 0.8575 0.2300 0.7710 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2761(6) 0.4729(4) 0.78819(18) 0.0557(13) Uani 1 1 d . . . . .
H10 H 0.2096 0.4608 0.7649 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4693(6) 0.5103(4) 0.85541(17) 0.0583(14) Uani 1 1 d . . . . .
H7 H 0.5383 0.5237 0.8781 0.070 Uiso 1 1 calc R U . . .
F4 F 0.3469(6) 0.1255(4) 0.46207(13) 0.1253(16) Uani 1 1 d . . . . .
C4 C 0.7984(6) 0.4120(4) 0.85470(16) 0.0548(13) Uani 1 1 d . . . . .
H4 H 0.7811 0.4580 0.8761 0.066 Uiso 1 1 calc R U . . .
C2 C 0.9676(6) 0.2934(4) 0.82077(16) 0.0574(13) Uani 1 1 d . . . . .
H2 H 1.0659 0.2589 0.8187 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2202(6) 0.5378(4) 0.81822(18) 0.0583(14) Uani 1 1 d . . . . .
H9 H 0.1192 0.5694 0.8152 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9447(6) 0.3614(4) 0.85204(18) 0.0598(14) Uani 1 1 d . . . . .
H3 H 1.0277 0.3737 0.8716 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3172(7) 0.5544(4) 0.85244(19) 0.0655(16) Uani 1 1 d . . . . .
H8 H 0.2811 0.5953 0.8738 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4671(7) 0.1735(5) 0.52621(19) 0.0656(15) Uani 1 1 d . . . . .
C12 C 0.6067(7) 0.3298(4) 0.53284(19) 0.0636(15) Uani 1 1 d . . . . .
C14 C 0.4877(8) 0.2833(6) 0.46831(19) 0.0786(18) Uani 1 1 d . . . . .
C15 C 0.4332(8) 0.1932(6) 0.48487(19) 0.0763(18) Uani 1 1 d . . . . .
C13 C 0.5754(8) 0.3510(5) 0.4919(2) 0.0753(18) 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
I1 C11 2.100(5) . ?
Co1 N1 2.145(3) . ?
Co1 N1 2.145(3) 2_656 ?
Co1 N2 2.145(4) . ?
Co1 N2 2.145(4) 2_656 ?
Co1 Cl1 2.4582(13) . ?
Co1 Cl1 2.4582(13) 2_656 ?
N1 C1 1.342(5) . ?
N1 C5 1.343(6) . ?
N2 C6 1.340(6) . ?
N2 C10 1.340(6) . ?
F5 C16 1.339(6) . ?
F1 C12 1.340(6) . ?
F3 C14 1.349(7) . ?
C5 C4 1.388(6) . ?
C5 C6 1.487(6) . ?
F2 C13 1.345(7) . ?
C6 C7 1.386(6) . ?
C11 C12 1.372(7) . ?
C11 C16 1.376(7) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9300 . ?
C10 C9 1.379(7) . ?
C10 H10 0.9300 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
F4 C15 1.335(7) . ?
C4 C3 1.379(7) . ?
C4 H4 0.9300 . ?
C2 C3 1.361(7) . ?
C2 H2 0.9300 . ?
C9 C8 1.360(8) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C16 C15 1.382(8) . ?
C12 C13 1.371(8) . ?
C14 C13 1.355(9) . ?
C14 C15 1.368(9) . ?

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 167.9(2) . 2_656 ?
N1 Co1 N2 75.91(14) . . ?
N1 Co1 N2 95.30(14) 2_656 . ?
N1 Co1 N2 95.30(14) . 2_656 ?
N1 Co1 N2 75.90(14) 2_656 2_656 ?
N2 Co1 N2 88.4(2) . 2_656 ?
N1 Co1 Cl1 93.83(10) . . ?
N1 Co1 Cl1 94.36(10) 2_656 . ?
N2 Co1 Cl1 169.24(10) . . ?
N2 Co1 Cl1 89.38(10) 2_656 . ?
N1 Co1 Cl1 94.36(10) . 2_656 ?
N1 Co1 Cl1 93.83(10) 2_656 2_656 ?
N2 Co1 Cl1 89.38(10) . 2_656 ?
N2 Co1 Cl1 169.24(10) 2_656 2_656 ?
Cl1 Co1 Cl1 94.68(6) . 2_656 ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Co1 125.2(3) . . ?
C5 N1 Co1 116.4(3) . . ?
C6 N2 C10 118.0(4) . . ?
C6 N2 Co1 116.4(3) . . ?
C10 N2 Co1 125.0(3) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 122.7(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 115.2(4) . . ?
C7 C6 C5 123.3(4) . . ?
C12 C11 C16 116.5(5) . . ?
C12 C11 I1 121.6(4) . . ?
C16 C11 I1 121.9(4) . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N2 C10 C9 123.5(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C8 C9 C10 118.0(5) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
F5 C16 C11 119.6(5) . . ?
F5 C16 C15 118.1(6) . . ?
C11 C16 C15 122.3(6) . . ?
F1 C12 C13 117.3(5) . . ?
F1 C12 C11 120.3(5) . . ?
C13 C12 C11 122.4(6) . . ?
F3 C14 C13 121.0(7) . . ?
F3 C14 C15 118.4(7) . . ?
C13 C14 C15 120.6(6) . . ?
F4 C15 C14 121.4(6) . . ?
F4 C15 C16 120.0(6) . . ?
C14 C15 C16 118.7(6) . . ?
F2 C13 C14 119.0(6) . . ?
F2 C13 C12 121.4(7) . . ?
C14 C13 C12 119.6(6) . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1841855'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, C6 F4 I2'
_chemical_formula_sum            'C26 H16 Cl2 Co F4 I2 N4'
_chemical_formula_weight         844.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   7.8226(6)
_cell_length_b                   25.788(2)
_cell_length_c                   14.3532(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.146(7)
_cell_angle_gamma                90
_cell_volume                     2858.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      4.1910
_cell_measurement_theta_max      22.2400

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    2.997
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XCalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            24131
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.117
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5601
_reflns_number_gt                3265
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0338P)²] 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         5601
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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
I2 I 0.70877(6) 0.42203(2) 1.18998(3) 0.04944(17) Uani 1 1 d . . . . .
I1 I 0.45792(7) 0.35564(2) 0.97986(3) 0.05179(17) Uani 1 1 d . . . . .
Co1 Co 0.62579(12) 0.33693(4) 0.49642(6) 0.0402(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8081(2) 0.38255(9) 0.40301(13) 0.0555(6) Uani 1 1 d . . . . .
Cl1 Cl 0.7409(3) 0.24955(9) 0.47792(14) 0.0702(7) Uani 1 1 d . . . . .
F4 F 0.5192(6) 0.4212(2) 0.8048(3) 0.0700(14) Uani 1 1 d . . . . .
F1 F 0.8590(6) 0.52201(19) 1.1099(3) 0.0686(13) Uani 1 1 d . . . . .
F2 F 0.8702(6) 0.5582(2) 0.9356(3) 0.0746(14) Uani 1 1 d . . . . .
F3 F 0.7025(6) 0.5058(2) 0.7822(3) 0.0775(16) Uani 1 1 d . . . . .
N3 N 0.4645(7) 0.4035(2) 0.5077(4) 0.0414(15) Uani 1 1 d . . . . .
N4 N 0.4332(7) 0.3331(2) 0.3731(3) 0.0374(14) Uani 1 1 d . . . . .
N2 N 0.7943(7) 0.3478(2) 0.6287(4) 0.0433(16) Uani 1 1 d . . . . .
N1 N 0.4852(8) 0.3034(3) 0.5994(4) 0.0490(17) Uani 1 1 d . . . . .
C21 C 0.5983(9) 0.4242(3) 0.9725(5) 0.0402(18) Uani 1 1 d . . . . .
C16 C 0.3201(9) 0.3726(3) 0.3585(5) 0.0384(17) Uani 1 1 d . . . . .
C15 C 0.3298(9) 0.4112(3) 0.4369(5) 0.0391(18) Uani 1 1 d . . . . .
C22 C 0.6880(9) 0.4503(3) 1.0506(5) 0.0452(19) Uani 1 1 d . . . . .
C23 C 0.7741(10) 0.4961(3) 1.0360(5) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.5697(10) 0.3012(3) 0.6882(5) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.7376(9) 0.3289(3) 0.7058(5) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.4805(11) 0.4376(3) 0.5797(5) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.5721 0.4328 0.6288 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4363(9) 0.2989(3) 0.3028(5) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.5147 0.2716 0.3121 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2037(9) 0.3762(3) 0.2754(5) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.1209 0.4024 0.2679 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6034(10) 0.4447(4) 0.8825(5) 0.051(2) Uani 1 1 d . . . . .
C24 C 0.7785(10) 0.5145(3) 0.9464(6) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.6950(10) 0.4887(4) 0.8703(5) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.2102(10) 0.3417(4) 0.2048(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.1348 0.3446 0.1480 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3294(10) 0.3027(3) 0.2185(5) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.3374 0.2789 0.1707 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3728(11) 0.4783(4) 0.5859(6) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.3908 0.5008 0.6372 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2144(10) 0.4504(3) 0.4389(6) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.1211 0.4539 0.3904 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2363(11) 0.4853(4) 0.5138(7) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.1599 0.5128 0.5151 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8367(12) 0.3349(4) 0.7954(5) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.7964 0.3220 0.8483 0.081 Uiso 1 1 calc R U . . .
C9 C 1.0489(11) 0.3794(4) 0.7268(6) 0.075(3) Uani 1 1 d . . . . .
H9 H 1.1535 0.3971 0.7319 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5031(11) 0.2738(4) 0.7579(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.5624 0.2728 0.8194 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9457(10) 0.3720(4) 0.6396(6) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.9849 0.3848 0.5862 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3334(12) 0.2790(4) 0.5781(6) 0.076(3) Uani 1 1 d . . . . .
H1 H 0.2734 0.2812 0.5169 0.091 Uiso 1 1 calc R U . . .
C8 C 0.9914(13) 0.3597(4) 0.8048(6) 0.077(3) Uani 1 1 d . . . . .
H8 H 1.0583 0.3632 0.8641 0.093 Uiso 1 1 calc R U . . .
C3 C 0.3482(14) 0.2482(4) 0.7344(7) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.3025 0.2294 0.7800 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2618(13) 0.2503(4) 0.6445(7) 0.085(3) Uani 1 1 d . . . . .
H2 H 0.1572 0.2329 0.6278 0.102 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
I2 C22 2.111(7) . ?
I1 C21 2.094(7) . ?
Co1 N4 2.137(5) . ?
Co1 N2 2.151(6) . ?
Co1 N3 2.153(6) . ?
Co1 N1 2.158(6) . ?
Co1 Cl2 2.413(2) . ?
Co1 Cl1 2.457(2) . ?
F4 C26 1.346(8) . ?
F1 C23 1.337(8) . ?
F2 C24 1.357(9) . ?
F3 C25 1.349(8) . ?
N3 C11 1.347(9) . ?
N3 C15 1.356(8) . ?
N4 C16 1.344(9) . ?
N4 C20 1.342(8) . ?
N2 C10 1.326(9) . ?
N2 C6 1.347(8) . ?
N1 C5 1.341(8) . ?
N1 C1 1.336(9) . ?
C21 C22 1.397(10) . ?
C21 C26 1.402(10) . ?
C16 C17 1.384(9) . ?
C16 C15 1.495(9) . ?
C15 C14 1.360(10) . ?
C22 C23 1.392(11) . ?
C23 C24 1.377(10) . ?
C5 C4 1.392(10) . ?
C5 C6 1.481(10) . ?
C6 C7 1.400(10) . ?
C11 C12 1.359(11) . ?
C11 H11 0.9300 . ?
C20 C19 1.361(9) . ?
C20 H20 0.9300 . ?
C17 C18 1.355(11) . ?
C17 H17 0.9300 . ?
C26 C25 1.368(11) . ?
C24 C25 1.355(11) . ?
C18 C19 1.365(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C12 C13 1.375(11) . ?
C12 H12 0.9300 . ?
C14 C13 1.391(11) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C7 C8 1.356(12) . ?
C7 H7 0.9300 . ?
C9 C10 1.389(10) . ?
C9 C8 1.370(12) . ?
C9 H9 0.9300 . ?
C4 C3 1.374(12) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C1 C2 1.393(12) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C3 C2 1.358(12) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N2 171.9(2) . . ?
N4 Co1 N3 75.8(2) . . ?
N2 Co1 N3 96.5(2) . . ?
N4 Co1 N1 100.3(2) . . ?
N2 Co1 N1 75.8(2) . . ?
N3 Co1 N1 84.2(2) . . ?
N4 Co1 Cl2 87.92(15) . . ?
N2 Co1 Cl2 95.36(17) . . ?
N3 Co1 Cl2 93.34(16) . . ?
N1 Co1 Cl2 170.48(17) . . ?
N4 Co1 Cl1 95.16(18) . . ?
N2 Co1 Cl1 91.80(18) . . ?
N3 Co1 Cl1 165.77(18) . . ?
N1 Co1 Cl1 86.70(19) . . ?
Cl2 Co1 Cl1 97.35(8) . . ?
C11 N3 C15 116.6(7) . . ?
C11 N3 Co1 126.4(5) . . ?
C15 N3 Co1 117.0(5) . . ?
C16 N4 C20 118.0(6) . . ?
C16 N4 Co1 117.0(5) . . ?
C20 N4 Co1 124.0(5) . . ?
C10 N2 C6 118.6(6) . . ?
C10 N2 Co1 125.2(5) . . ?
C6 N2 Co1 116.2(5) . . ?
C5 N1 C1 118.8(7) . . ?
C5 N1 Co1 116.2(5) . . ?
C1 N1 Co1 124.3(5) . . ?
C22 C21 C26 118.3(7) . . ?
C22 C21 I1 124.5(5) . . ?
C26 C21 I1 117.2(6) . . ?
N4 C16 C17 120.8(7) . . ?
N4 C16 C15 115.7(6) . . ?
C17 C16 C15 123.5(7) . . ?
N3 C15 C14 122.1(7) . . ?
N3 C15 C16 114.1(6) . . ?
C14 C15 C16 123.8(7) . . ?
C23 C22 C21 118.7(7) . . ?
C23 C22 I2 118.0(5) . . ?
C21 C22 I2 123.2(6) . . ?
F1 C23 C24 119.0(8) . . ?
F1 C23 C22 119.7(7) . . ?
C24 C23 C22 121.2(7) . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 C6 115.5(6) . . ?
C4 C5 C6 123.1(7) . . ?
N2 C6 C7 120.5(8) . . ?
N2 C6 C5 115.7(6) . . ?
C7 C6 C5 123.8(7) . . ?
N3 C11 C12 124.8(8) . . ?
N3 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
N4 C20 C19 122.7(8) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C25 C26 F4 117.7(7) . . ?
C25 C26 C21 121.5(7) . . ?
F4 C26 C21 120.8(8) . . ?
C25 C24 F2 120.7(7) . . ?
C25 C24 C23 120.2(8) . . ?
F2 C24 C23 119.0(8) . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 F3 119.5(8) . . ?
C24 C25 F3 120.5(8) . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.3(7) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C11 C12 C13 117.8(8) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C8 C7 C6 119.9(8) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C10 C9 C8 117.8(9) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C10 C9 123.4(8) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N1 C1 C2 122.3(9) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C7 C8 C9 119.8(8) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C2 C3 C4 120.0(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1841848'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4, C6 F4 I2'
_chemical_formula_sum            'C26 H16 Cl2 Co F4 I2 N4'
_chemical_formula_weight         844.06

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   12.6870(8)
_cell_length_b                   14.1661(10)
_cell_length_c                   16.0110(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.732(7)
_cell_angle_gamma                90
_cell_volume                     2783.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3335
_cell_measurement_theta_min      4.3670
_cell_measurement_theta_max      23.9330

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    3.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            23712
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.130
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5447
_reflns_number_gt                3309
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0203P)²] 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         5447
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
I2 I 1.12055(4) 0.75510(3) 0.51272(3) 0.05285(15) Uani 1 1 d . . . . .
I1 I 0.64761(4) 0.49316(4) 0.48941(3) 0.06448(18) Uani 1 1 d . . . . .
Co1 Co 0.67683(6) 0.51736(6) 0.85152(5) 0.0342(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68447(13) 0.38950(11) 0.95765(10) 0.0457(4) Uani 1 1 d . . . . .
Cl2 Cl 0.72670(14) 0.64059(12) 0.95693(11) 0.0515(5) Uani 1 1 d . . . . .
F3 F 0.9038(3) 0.7226(3) 0.3574(2) 0.0636(11) Uani 1 1 d . . . . .
F4 F 0.7201(3) 0.6273(3) 0.3501(2) 0.0689(12) Uani 1 1 d . . . . .
N2 N 0.6508(4) 0.4070(3) 0.7518(3) 0.0357(12) Uani 1 1 d . . . . .
N4 N 0.5065(4) 0.5408(3) 0.8290(3) 0.0382(13) Uani 1 1 d . . . . .
N1 N 0.8372(4) 0.4825(4) 0.8402(3) 0.0381(13) Uani 1 1 d . . . . .
F2 F 1.0512(4) 0.6092(4) 0.6404(3) 0.1080(19) Uani 1 1 d . . . . .
F1 F 0.8713(4) 0.5084(3) 0.6305(3) 0.0959(17) Uani 1 1 d . . . . .
N3 N 0.6396(4) 0.6168(3) 0.7461(3) 0.0412(13) Uani 1 1 d . . . . .
C6 C 0.7399(5) 0.3690(4) 0.7349(4) 0.0371(16) Uani 1 1 d . . . . .
C16 C 0.4574(5) 0.5934(4) 0.7589(4) 0.0390(16) Uani 1 1 d . . . . .
C10 C 0.5538(5) 0.3730(4) 0.7063(4) 0.0448(17) Uani 1 1 d . . . . .
H10 H 0.4910 0.3965 0.7186 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8955(6) 0.6707(5) 0.4273(4) 0.0449(17) Uani 1 1 d . . . . .
C5 C 0.8452(5) 0.4090(4) 0.7875(4) 0.0380(16) Uani 1 1 d . . . . .
C9 C 0.5423(6) 0.3055(4) 0.6428(4) 0.0447(17) Uani 1 1 d . . . . .
H9 H 0.4737 0.2847 0.6125 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5332(5) 0.6393(4) 0.7147(4) 0.0398(16) Uani 1 1 d . . . . .
C24 C 0.9824(5) 0.6698(5) 0.5002(5) 0.0505(18) Uani 1 1 d . . . . .
C20 C 0.4421(5) 0.4994(4) 0.8743(4) 0.0447(17) Uani 1 1 d . . . . .
H20 H 0.4755 0.4660 0.9239 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7892(6) 0.5666(5) 0.4906(5) 0.0502(18) Uani 1 1 d . . . . .
C1 C 0.9296(5) 0.5204(5) 0.8875(4) 0.0492(18) Uani 1 1 d . . . . .
H1 H 0.9241 0.5713 0.9228 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5013(7) 0.7040(5) 0.6470(4) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.4282 0.7199 0.6265 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9464(6) 0.3733(5) 0.7843(5) 0.0536(19) Uani 1 1 d . . . . .
H4 H 0.9509 0.3228 0.7483 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6341(6) 0.2703(4) 0.6255(4) 0.0534(19) Uani 1 1 d . . . . .
H8 H 0.6292 0.2248 0.5828 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5774(7) 0.7439(5) 0.6110(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.5564 0.7861 0.5653 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7126(6) 0.6575(5) 0.7111(4) 0.0497(18) Uani 1 1 d . . . . .
H11 H 0.7859 0.6427 0.7332 0.060 Uiso 1 1 calc R U . . .
C2 C 1.0322(5) 0.4894(5) 0.8874(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 1.0941 0.5184 0.9215 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3310(5) 0.5042(5) 0.8512(5) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.2895 0.4736 0.8832 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8011(5) 0.6209(5) 0.4232(4) 0.0479(18) Uani 1 1 d . . . . .
C7 C 0.7343(6) 0.3022(4) 0.6716(4) 0.0482(18) Uani 1 1 d . . . . .
H7 H 0.7976 0.2789 0.6600 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3457(5) 0.6004(5) 0.7318(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.3132 0.6348 0.6825 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2824(6) 0.5559(5) 0.7785(5) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.2069 0.5608 0.7609 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8773(6) 0.5622(5) 0.5631(5) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.9692(6) 0.6131(6) 0.5664(5) 0.063(2) Uani 1 1 d . . . . .
C12 C 0.6845(7) 0.7210(5) 0.6429(4) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.7377 0.7474 0.6195 0.072 Uiso 1 1 calc R U . . .
C3 C 1.0401(6) 0.4140(6) 0.8352(5) 0.065(2) Uani 1 1 d . . . . .
H3 H 1.1082 0.3905 0.8340 0.077 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
I2 C24 2.096(7) . ?
I1 C21 2.072(7) . ?
Co1 N4 2.124(5) . ?
Co1 N1 2.146(5) . ?
Co1 N3 2.156(5) . ?
Co1 N2 2.198(5) . ?
Co1 Cl2 2.3985(18) . ?
Co1 Cl1 2.4686(18) . ?
F3 C25 1.365(7) . ?
F4 C26 1.351(7) . ?
N2 C6 1.339(7) . ?
N2 C10 1.350(7) . ?
N4 C20 1.356(7) . ?
N4 C16 1.359(7) . ?
N1 C1 1.336(7) . ?
N1 C5 1.360(7) . ?
F2 C23 1.364(7) . ?
F1 C22 1.338(8) . ?
N3 C11 1.330(8) . ?
N3 C15 1.354(7) . ?
C6 C7 1.376(8) . ?
C6 C5 1.498(8) . ?
C16 C17 1.377(8) . ?
C16 C15 1.481(9) . ?
C10 C9 1.376(8) . ?
C10 H10 0.9300 . ?
C25 C26 1.378(9) . ?
C25 C24 1.386(8) . ?
C5 C4 1.392(8) . ?
C9 C8 1.359(9) . ?
C9 H9 0.9300 . ?
C15 C14 1.398(8) . ?
C24 C23 1.374(9) . ?
C20 C19 1.365(8) . ?
C20 H20 0.9300 . ?
C21 C26 1.365(9) . ?
C21 C22 1.393(9) . ?
C1 C2 1.374(9) . ?
C1 H1 0.9300 . ?
C14 C13 1.366(10) . ?
C14 H14 0.9300 . ?
C4 C3 1.385(9) . ?
C4 H4 0.9300 . ?
C8 C7 1.373(9) . ?
C8 H8 0.9300 . ?
C13 C12 1.364(10) . ?
C13 H13 0.9300 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9300 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9300 . ?
C19 C18 1.381(9) . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C17 C18 1.380(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C22 C23 1.360(10) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N1 165.23(19) . . ?
N4 Co1 N3 75.8(2) . . ?
N1 Co1 N3 96.18(19) . . ?
N4 Co1 N2 91.68(18) . . ?
N1 Co1 N2 75.24(19) . . ?
N3 Co1 N2 86.18(18) . . ?
N4 Co1 Cl2 94.63(14) . . ?
N1 Co1 Cl2 98.11(15) . . ?
N3 Co1 Cl2 92.39(14) . . ?
N2 Co1 Cl2 172.98(14) . . ?
N4 Co1 Cl1 95.26(15) . . ?
N1 Co1 Cl1 90.98(14) . . ?
N3 Co1 Cl1 168.65(14) . . ?
N2 Co1 Cl1 87.16(13) . . ?
Cl2 Co1 Cl1 95.31(6) . . ?
C6 N2 C10 116.6(5) . . ?
C6 N2 Co1 117.0(4) . . ?
C10 N2 Co1 126.4(4) . . ?
C20 N4 C16 117.8(5) . . ?
C20 N4 Co1 124.6(4) . . ?
C16 N4 Co1 117.3(4) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Co1 125.0(4) . . ?
C5 N1 Co1 116.8(4) . . ?
C11 N3 C15 118.5(6) . . ?
C11 N3 Co1 125.2(5) . . ?
C15 N3 Co1 116.3(4) . . ?
N2 C6 C7 122.5(6) . . ?
N2 C6 C5 114.4(5) . . ?
C7 C6 C5 123.1(6) . . ?
N4 C16 C17 121.2(6) . . ?
N4 C16 C15 114.7(5) . . ?
C17 C16 C15 124.0(6) . . ?
N2 C10 C9 123.9(6) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
F3 C25 C26 118.9(6) . . ?
F3 C25 C24 119.0(6) . . ?
C26 C25 C24 122.1(6) . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C6 116.1(5) . . ?
C4 C5 C6 122.8(6) . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N3 C15 C14 120.4(7) . . ?
N3 C15 C16 115.2(5) . . ?
C14 C15 C16 124.3(6) . . ?
C23 C24 C25 115.3(6) . . ?
C23 C24 I2 121.8(5) . . ?
C25 C24 I2 122.8(5) . . ?
N4 C20 C19 123.7(6) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C26 C21 C22 117.2(7) . . ?
C26 C21 I1 123.1(5) . . ?
C22 C21 I1 119.7(5) . . ?
N1 C1 C2 124.5(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C12 C13 C14 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N3 C11 C12 123.0(7) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C20 C19 C18 117.6(7) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
F4 C26 C21 120.7(6) . . ?
F4 C26 C25 117.9(6) . . ?
C21 C26 C25 121.4(6) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.1(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
F1 C22 C23 119.6(7) . . ?
F1 C22 C21 119.9(7) . . ?
C23 C22 C21 120.5(7) . . ?
C22 C23 F2 118.0(7) . . ?
C22 C23 C24 123.4(7) . . ?
F2 C23 C24 118.5(6) . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1841852'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor       O1A      --H1A            Please Check 
RESPONSE: EtOH molecule is disordered.
;
_vrf_GOODF01_shelx               
;
PROBLEM: The least squares goodness of fit parameter lies
RESPONSE: Unfortunately, all the obtained crystals of this compound were 
very small and low quality (the crystal selected for 
the data collection was the best -- or rather the least bad -- out of a 
fairly large batch of tested crystals), which caused the problems with 
this dataset. All non-hydrogen atoms could easily be located in the 
obtained electron difference map. The shapes of the molecules and their
molecular packing can be considered as reasonably determined.
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        43% Check 
RESPONSE: See above.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Cl2 Co F3 I3 N4 O'
_chemical_formula_weight         998.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5903(5)
_cell_length_b                   12.7010(7)
_cell_length_c                   16.2950(11)
_cell_angle_alpha                69.852(6)
_cell_angle_beta                 88.600(5)
_cell_angle_gamma                84.665(5)
_cell_volume                     1661.79(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    2499
_cell_measurement_theta_min      3.7521
_cell_measurement_theta_max      36.5202

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    3.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XCalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11628
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_av_R_equivalents  0.0502
_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       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.768
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5787
_reflns_number_gt                2467
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0084P)²] 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         5787
_refine_ls_number_parameters     377
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   0.646
_refine_ls_restrained_S_all      0.646
_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
C27A C 0.013(3) 0.6321(11) 0.0904(13) 0.214(5) Uani 0.633(8) 1 d D U P A 1
H27A H -0.0960 0.6610 0.0844 0.257 Uiso 0.633(8) 1 calc R U P A 1
H27B H 0.0597 0.6550 0.0328 0.257 Uiso 0.633(8) 1 calc R U P A 1
O1A O 0.0262(12) 0.5119(10) 0.1282(10) 0.214(5) Uani 0.633(8) 1 d D . P A 1
H1A H -0.0195 0.4858 0.0970 0.321 Uiso 0.633(8) 1 calc R U P A 1
C28A C 0.096(2) 0.6787(13) 0.1479(15) 0.214(5) Uani 0.633(8) 1 d D U P A 1
H28A H 0.0873 0.7593 0.1229 0.321 Uiso 0.633(8) 1 calc R U P A 1
H28B H 0.0485 0.6563 0.2047 0.321 Uiso 0.633(8) 1 calc R U P A 1
H28C H 0.2037 0.6503 0.1532 0.321 Uiso 0.633(8) 1 calc R U P A 1
O1B O 0.083(2) 0.5383(16) 0.0241(17) 0.214(5) Uani 0.367(8) 1 d D . P A 2
H1B H 0.0359 0.5098 -0.0048 0.321 Uiso 0.367(8) 1 calc R U P A 2
C28B C 0.059(4) 0.657(3) 0.111(2) 0.214(5) Uani 0.367(8) 1 d D U P A 2
H28D H -0.0137 0.7044 0.1317 0.321 Uiso 0.367(8) 1 calc R U P A 2
H28E H 0.1045 0.5963 0.1606 0.321 Uiso 0.367(8) 1 calc R U P A 2
H28F H 0.1398 0.6999 0.0785 0.321 Uiso 0.367(8) 1 calc R U P A 2
C27B C -0.025(3) 0.610(2) 0.055(2) 0.214(5) Uani 0.367(8) 1 d D U P A 2
H27C H -0.1075 0.5667 0.0875 0.257 Uiso 0.367(8) 1 calc R U P A 2
H27D H -0.0721 0.6706 0.0052 0.257 Uiso 0.367(8) 1 calc R U P A 2
I1 I 0.60319(5) 0.69281(3) 0.21859(3) 0.06837(16) Uani 1 1 d . . . . .
I2 I 0.21010(5) 1.12946(3) 0.17011(3) 0.07317(17) Uani 1 1 d . . . . .
I3 I 0.24865(6) 0.93371(4) -0.11866(3) 0.08628(19) Uani 1 1 d . . . . .
Co1 Co 0.79150(8) 0.30822(6) 0.36394(5) 0.0427(2) Uani 1 1 d . . . . .
Cl2 Cl 0.85220(16) 0.49973(10) 0.34182(10) 0.0524(4) Uani 1 1 d . . . . .
Cl1 Cl 1.02803(16) 0.25894(12) 0.29753(11) 0.0649(5) Uani 1 1 d . . . . .
F3 F 0.4709(4) 0.7591(3) 0.0255(2) 0.0795(12) Uani 1 1 d . . . . .
F1 F 0.4239(4) 0.9032(3) 0.2525(2) 0.0743(11) Uani 1 1 d . . . . .
F2 F 0.1669(4) 1.0965(3) -0.0123(2) 0.0814(12) Uani 1 1 d . . . . .
N3 N 0.8834(5) 0.2371(4) 0.4936(3) 0.0404(13) Uani 1 1 d . . . . .
N2 N 0.5605(5) 0.3496(4) 0.4064(4) 0.0455(13) Uani 1 1 d . . . . .
N4 N 0.7355(5) 0.1346(4) 0.4079(4) 0.0441(13) Uani 1 1 d . . . . .
N1 N 0.6522(6) 0.3574(3) 0.2486(3) 0.0458(13) Uani 1 1 d . . . . .
C15 C 0.8681(6) 0.1279(5) 0.5359(4) 0.0435(17) Uani 1 1 d . . . . .
C21 C 0.4525(7) 0.8281(5) 0.1411(4) 0.0517(18) Uani 1 1 d . . . . .
C16 C 0.7880(6) 0.0693(5) 0.4876(4) 0.0431(16) Uani 1 1 d . . . . .
C6 C 0.4510(7) 0.3871(4) 0.3431(5) 0.0486(18) Uani 1 1 d . . . . .
C26 C 0.4132(7) 0.8407(5) 0.0563(5) 0.0564(19) Uani 1 1 d . . . . .
C25 C 0.3156(6) 0.9272(5) 0.0032(4) 0.0498(17) Uani 1 1 d . . . . .
C10 C 0.5245(7) 0.3530(5) 0.4859(5) 0.0546(18) Uani 1 1 d . . . . .
H10 H 0.5996 0.3249 0.5301 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3922(7) 0.9121(5) 0.1697(4) 0.0535(18) Uani 1 1 d . . . . .
C11 C 0.9509(7) 0.2943(5) 0.5352(4) 0.0566(18) Uani 1 1 d . . . . .
H11 H 0.9597 0.3704 0.5054 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2605(7) 1.0087(5) 0.0381(5) 0.0571(19) Uani 1 1 d . . . . .
C5 C 0.4988(8) 0.3830(5) 0.2579(5) 0.0515(18) Uani 1 1 d . . . . .
C17 C 0.7618(7) -0.0422(5) 0.5222(4) 0.0572(19) Uani 1 1 d . . . . .
H17 H 0.8003 -0.0859 0.5775 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2959(7) 1.0042(5) 0.1214(5) 0.0523(18) Uani 1 1 d . . . . .
C20 C 0.6568(7) 0.0892(5) 0.3621(4) 0.0599(19) Uani 1 1 d . . . . .
H20 H 0.6206 0.1343 0.3066 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3812(9) 0.3963(5) 0.5049(6) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.3605 0.3994 0.5603 0.090 Uiso 1 1 calc R U . . .
C7 C 0.3042(8) 0.4281(6) 0.3596(6) 0.079(2) Uani 1 1 d . . . . .
H7 H 0.2274 0.4519 0.3162 0.095 Uiso 1 1 calc R U . . .
C1 C 0.7040(8) 0.3582(5) 0.1707(5) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.8108 0.3433 0.1642 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2727(9) 0.4335(6) 0.4421(7) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.1750 0.4634 0.4536 0.106 Uiso 1 1 calc R U . . .
C12 C 1.0081(7) 0.2496(6) 0.6180(5) 0.071(2) Uani 1 1 d . . . . .
H12 H 1.0535 0.2934 0.6446 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6785(7) -0.0892(5) 0.4750(5) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.6582 -0.1644 0.4982 0.087 Uiso 1 1 calc R U . . .
C14 C 0.9306(7) 0.0735(5) 0.6191(5) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.9285 -0.0039 0.6462 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6257(8) -0.0230(6) 0.3929(5) 0.076(2) Uani 1 1 d . . . . .
H19 H 0.5705 -0.0527 0.3589 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3959(9) 0.4028(5) 0.1891(6) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.2895 0.4193 0.1956 0.092 Uiso 1 1 calc R U . . .
C13 C 0.9961(8) 0.1372(6) 0.6608(5) 0.079(2) Uani 1 1 d . . . . .
H13 H 1.0321 0.1035 0.7181 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4535(13) 0.3976(6) 0.1107(6) 0.095(3) Uani 1 1 d . . . . .
H3 H 0.3846 0.4064 0.0651 0.114 Uiso 1 1 calc R U . . .
C2 C 0.6078(11) 0.3799(6) 0.0991(5) 0.085(2) Uani 1 1 d . . . . .
H2 H 0.6481 0.3821 0.0451 0.102 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
C27A O1A 1.431(5) . ?
C27A C28A 1.489(5) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
O1A H1A 0.8200 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
O1B C27B 1.437(5) . ?
O1B H1B 0.8200 . ?
C28B C27B 1.491(5) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
I1 C21 2.097(5) . ?
I2 C23 2.081(6) . ?
I3 C25 2.054(6) . ?
Co1 N1 2.126(5) . ?
Co1 N3 2.129(4) . ?
Co1 N2 2.164(5) . ?
Co1 N4 2.168(4) . ?
Co1 Cl1 2.4112(16) . ?
Co1 Cl2 2.4374(14) . ?
F3 C26 1.349(6) . ?
F1 C22 1.347(6) . ?
F2 C24 1.341(6) . ?
N3 C11 1.327(6) . ?
N3 C15 1.337(6) . ?
N2 C10 1.338(7) . ?
N2 C6 1.342(6) . ?
N4 C20 1.320(6) . ?
N4 C16 1.340(6) . ?
N1 C1 1.331(7) . ?
N1 C5 1.345(7) . ?
C15 C14 1.388(7) . ?
C15 C16 1.475(7) . ?
C21 C22 1.361(7) . ?
C21 C26 1.382(7) . ?
C16 C17 1.370(7) . ?
C6 C7 1.376(8) . ?
C6 C5 1.455(8) . ?
C26 C25 1.367(7) . ?
C25 C24 1.385(7) . ?
C10 C9 1.373(7) . ?
C10 H10 0.9300 . ?
C22 C23 1.374(7) . ?
C11 C12 1.356(7) . ?
C11 H11 0.9300 . ?
C24 C23 1.378(7) . ?
C5 C4 1.384(8) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C20 C19 1.388(8) . ?
C20 H20 0.9300 . ?
C9 C8 1.331(8) . ?
C9 H9 0.9300 . ?
C7 C8 1.389(9) . ?
C7 H7 0.9300 . ?
C1 C2 1.379(8) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C12 C13 1.368(8) . ?
C12 H12 0.9300 . ?
C18 C19 1.373(8) . ?
C18 H18 0.9300 . ?
C14 C13 1.383(7) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C4 C3 1.380(10) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C3 C2 1.343(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?

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
O1A C27A C28A 109.0(7) . . ?
O1A C27A H27A 109.9 . . ?
C28A C27A H27A 109.9 . . ?
O1A C27A H27B 109.9 . . ?
C28A C27A H27B 109.9 . . ?
H27A C27A H27B 108.3 . . ?
C27A O1A H1A 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B O1B H1B 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O1B C27B C28B 109.7(8) . . ?
O1B C27B H27C 109.7 . . ?
C28B C27B H27C 109.7 . . ?
O1B C27B H27D 109.7 . . ?
C28B C27B H27D 109.7 . . ?
H27C C27B H27D 108.2 . . ?
N1 Co1 N3 165.99(19) . . ?
N1 Co1 N2 76.1(2) . . ?
N3 Co1 N2 93.67(19) . . ?
N1 Co1 N4 94.32(18) . . ?
N3 Co1 N4 75.39(19) . . ?
N2 Co1 N4 87.10(16) . . ?
N1 Co1 Cl1 95.47(16) . . ?
N3 Co1 Cl1 94.12(12) . . ?
N2 Co1 Cl1 171.01(15) . . ?
N4 Co1 Cl1 90.50(12) . . ?
N1 Co1 Cl2 93.70(12) . . ?
N3 Co1 Cl2 95.63(13) . . ?
N2 Co1 Cl2 88.79(12) . . ?
N4 Co1 Cl2 169.85(15) . . ?
Cl1 Co1 Cl2 94.92(6) . . ?
C11 N3 C15 118.4(5) . . ?
C11 N3 Co1 124.5(4) . . ?
C15 N3 Co1 117.1(4) . . ?
C10 N2 C6 118.9(5) . . ?
C10 N2 Co1 125.6(4) . . ?
C6 N2 Co1 115.0(4) . . ?
C20 N4 C16 118.4(5) . . ?
C20 N4 Co1 125.2(4) . . ?
C16 N4 Co1 116.4(4) . . ?
C1 N1 C5 118.8(6) . . ?
C1 N1 Co1 125.0(5) . . ?
C5 N1 Co1 116.1(5) . . ?
N3 C15 C14 121.0(5) . . ?
N3 C15 C16 116.1(5) . . ?
C14 C15 C16 122.8(6) . . ?
C22 C21 C26 115.5(6) . . ?
C22 C21 I1 122.1(5) . . ?
C26 C21 I1 122.3(5) . . ?
N4 C16 C17 121.8(5) . . ?
N4 C16 C15 114.9(5) . . ?
C17 C16 C15 123.2(6) . . ?
N2 C6 C7 120.6(7) . . ?
N2 C6 C5 116.0(6) . . ?
C7 C6 C5 123.3(7) . . ?
F3 C26 C25 118.2(6) . . ?
F3 C26 C21 117.3(6) . . ?
C25 C26 C21 124.5(6) . . ?
C26 C25 C24 115.7(6) . . ?
C26 C25 I3 122.3(5) . . ?
C24 C25 I3 122.0(5) . . ?
N2 C10 C9 122.7(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
F1 C22 C21 118.1(6) . . ?
F1 C22 C23 116.9(6) . . ?
C21 C22 C23 124.9(6) . . ?
N3 C11 C12 124.6(6) . . ?
N3 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
F2 C24 C23 118.6(6) . . ?
F2 C24 C25 117.7(6) . . ?
C23 C24 C25 123.7(6) . . ?
N1 C5 C4 120.3(7) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 123.6(7) . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C22 C23 C24 115.7(6) . . ?
C22 C23 I2 122.4(5) . . ?
C24 C23 I2 122.0(5) . . ?
N4 C20 C19 122.9(6) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C8 C9 C10 118.4(8) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N1 C1 C2 123.5(7) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C11 C12 C13 117.1(6) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
C17 C18 C19 118.7(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C2 C3 C4 120.9(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.379
_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_shelx_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1841851'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl2 Co N4, 3(C6 F3 I3)'
_chemical_formula_sum            'C42 H16 Cl2 Co F9 I9 N4'
_chemical_formula_weight         2019.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   9.5760(4)
_cell_length_b                   13.1124(6)
_cell_length_c                   21.2891(10)
_cell_angle_alpha                100.877(4)
_cell_angle_beta                 99.440(4)
_cell_angle_gamma                96.238(4)
_cell_volume                     2562.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    4612
_cell_measurement_theta_min      4.5120
_cell_measurement_theta_max      29.9100

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_F_000             1830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    5.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            28288
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.153
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10011
_reflns_number_gt                6539
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0424P)²] 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         10011
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
I6 I 0.41065(6) 1.07890(5) 0.69169(3) 0.05741(17) Uani 1 1 d . . . . .
I1 I 0.30475(7) 0.12951(5) 0.22268(3) 0.06013(18) Uani 1 1 d . . . . .
I2 I 0.36928(7) 0.59372(5) 0.26020(4) 0.0713(2) Uani 1 1 d . . . . .
I4 I 0.69721(7) 0.82243(7) 0.50088(3) 0.0797(2) Uani 1 1 d . . . . .
I9 I 0.22811(8) 0.83049(6) 0.79181(3) 0.0782(2) Uani 1 1 d . . . . .
I7 I 0.13804(8) 0.35874(6) 0.73970(3) 0.0794(2) Uani 1 1 d . . . . .
I5 I 0.05990(7) 0.80406(7) 0.44105(3) 0.0806(2) Uani 1 1 d . . . . .
I8 I 0.42339(8) 0.58576(7) 0.56327(3) 0.0819(2) Uani 1 1 d . . . . .
I3 I 0.03805(7) 0.37849(8) 0.43071(3) 0.0868(3) Uani 1 1 d . . . . .
Co1 Co 0.69743(9) 0.20063(7) -0.09069(4) 0.0298(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51158(18) 0.24318(15) -0.16968(8) 0.0393(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58192(18) 0.02768(14) -0.09600(9) 0.0422(4) Uani 1 1 d . . . . .
F3 F 0.1231(5) 0.1876(4) 0.3367(2) 0.0708(15) Uani 1 1 d . . . . .
F1 F 0.3888(6) 0.3592(4) 0.2125(3) 0.0761(16) Uani 1 1 d . . . . .
F9 F 0.1376(6) 0.5961(4) 0.8031(2) 0.0744(16) Uani 1 1 d . . . . .
F6 F 0.6416(5) 0.9809(4) 0.6216(2) 0.0692(15) Uani 1 1 d . . . . .
F8 F 0.3595(6) 0.7709(4) 0.6663(2) 0.0738(15) Uani 1 1 d . . . . .
F5 F 0.1439(5) 0.9586(5) 0.5807(2) 0.0722(16) Uani 1 1 d . . . . .
N4 N 0.8846(6) 0.1679(5) -0.0291(3) 0.0364(14) Uani 1 1 d . . . . .
F4 F 0.3724(6) 0.7673(5) 0.4299(2) 0.0811(17) Uani 1 1 d . . . . .
F7 F 0.2890(6) 0.4054(4) 0.6247(2) 0.0747(16) Uani 1 1 d . . . . .
N1 N 0.6230(5) 0.2755(5) -0.0059(3) 0.0302(13) Uani 1 1 d . . . . .
N2 N 0.7957(6) 0.3656(5) -0.0738(3) 0.0339(14) Uani 1 1 d . . . . .
N3 N 0.8358(6) 0.1568(4) -0.1583(3) 0.0311(13) Uani 1 1 d . . . . .
F2 F 0.1817(6) 0.5544(4) 0.3693(3) 0.0807(17) Uani 1 1 d . . . . .
C24 C 0.9908(7) 0.1383(6) -0.0621(3) 0.0340(16) Uani 1 1 d . . . . .
C13 C 0.9049(8) 0.1675(6) 0.0338(4) 0.0414(18) Uani 1 1 d . . . . .
H13 H 0.8330 0.1859 0.0565 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7469(7) 0.4299(6) -0.0257(3) 0.0363(17) Uani 1 1 d . . . . .
C36 C 0.3927(9) 0.9720(7) 0.6032(4) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.2561(8) 0.2691(6) 0.2730(4) 0.0428(18) Uani 1 1 d . . . . .
C23 C 0.9649(7) 0.1353(5) -0.1294(4) 0.0354(17) Uani 1 1 d . . . . .
C12 C 0.6583(7) 0.3806(6) 0.0108(3) 0.0309(16) Uani 1 1 d . . . . .
C1 C 0.5469(7) 0.2286(6) 0.0301(3) 0.0403(18) Uani 1 1 d . . . . .
H1 H 0.5249 0.1559 0.0197 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0710(8) 0.1079(6) -0.1663(4) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.2514(9) 0.6875(7) 0.7360(4) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.8122(8) 0.1509(6) -0.2212(3) 0.0407(18) Uani 1 1 d . . . . .
H22 H 0.7248 0.1661 -0.2406 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1178(8) 0.1102(6) -0.0308(4) 0.0426(19) Uani 1 1 d . . . . .
C14 C 1.0278(8) 0.1409(7) 0.0681(4) 0.052(2) Uani 1 1 d . . . . .
H14 H 1.0369 0.1421 0.1125 0.062 Uiso 1 1 calc R U . . .
C10 C 0.8810(8) 0.4101(6) -0.1065(4) 0.0432(19) Uani 1 1 d . . . . .
H10 H 0.9158 0.3672 -0.1385 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7860(7) 0.5384(6) -0.0112(4) 0.0411(18) Uani 1 1 d . . . . .
C4 C 0.6120(7) 0.4429(6) 0.0625(3) 0.0372(17) Uani 1 1 d . . . . .
C3 C 0.5306(8) 0.3909(7) 0.0997(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.4998 0.4289 0.1350 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2630(9) 0.9316(7) 0.5621(4) 0.051(2) Uani 1 1 d . . . . .
C15 C 1.1357(8) 0.1129(6) 0.0359(4) 0.048(2) Uani 1 1 d . . . . .
H15 H 1.2191 0.0960 0.0582 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9220(8) 0.5183(7) -0.0957(4) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.9822 0.5464 -0.1202 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5103(9) 0.8707(7) 0.5258(4) 0.050(2) Uani 1 1 d . . . . .
C33 C 0.3793(10) 0.8340(7) 0.4869(4) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.4980(8) 0.2849(7) 0.0832(4) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.4436 0.2496 0.1070 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2140(8) 0.4976(7) 0.7153(4) 0.049(2) Uani 1 1 d . . . . .
C28 C 0.2852(9) 0.4605(6) 0.2899(4) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.3080(9) 0.3625(7) 0.2589(4) 0.049(2) Uani 1 1 d . . . . .
C37 C 0.5141(8) 0.9412(7) 0.5834(4) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.2027(9) 0.5945(7) 0.7512(4) 0.052(2) Uani 1 1 d . . . . .
C31 C 0.1779(8) 0.2755(7) 0.3209(4) 0.049(2) Uani 1 1 d . . . . .
C41 C 0.3140(9) 0.6811(7) 0.6827(4) 0.050(2) Uani 1 1 d . . . . .
C20 C 1.0394(9) 0.1021(6) -0.2333(4) 0.055(2) Uani 1 1 d . . . . .
H20 H 1.1064 0.0837 -0.2588 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7321(9) 0.6000(7) 0.0406(4) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.7556 0.6726 0.0502 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9105(9) 0.1231(7) -0.2613(4) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.8881 0.1191 -0.3059 0.062 Uiso 1 1 calc R U . . .
C18 C 1.2021(8) 0.0838(6) -0.1326(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 1.2738 0.0675 -0.1558 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2535(9) 0.8630(7) 0.5042(4) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.6491(8) 0.5544(7) 0.0751(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.6146 0.5959 0.1079 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2046(9) 0.4625(8) 0.3378(4) 0.053(2) Uani 1 1 d . . . . .
C17 C 1.2242(8) 0.0839(6) -0.0689(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 1.3098 0.0667 -0.0491 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1503(8) 0.3719(8) 0.3538(4) 0.053(2) Uani 1 1 d . . . . .
C40 C 0.3307(9) 0.5884(7) 0.6453(4) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.8721(9) 0.5822(7) -0.0486(4) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.8956 0.6547 -0.0415 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2798(9) 0.4984(7) 0.6612(4) 0.050(2) 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
I6 C36 2.095(8) . ?
I1 C26 2.080(8) . ?
I2 C28 2.092(9) . ?
I4 C32 2.077(7) . ?
I9 C42 2.077(8) . ?
I7 C38 2.076(8) . ?
I5 C34 2.079(8) . ?
I8 C40 2.081(8) . ?
I3 C30 2.096(8) . ?
Co1 N1 2.153(5) . ?
Co1 N3 2.153(5) . ?
Co1 N4 2.173(6) . ?
Co1 N2 2.201(6) . ?
Co1 Cl2 2.387(2) . ?
Co1 Cl1 2.4278(19) . ?
F3 C31 1.338(10) . ?
F1 C27 1.348(9) . ?
F9 C43 1.353(9) . ?
F6 C37 1.341(9) . ?
F8 C41 1.339(9) . ?
F5 C35 1.329(8) . ?
N4 C13 1.323(9) . ?
N4 C24 1.377(8) . ?
F4 C33 1.343(9) . ?
F7 C39 1.337(9) . ?
N1 C1 1.326(9) . ?
N1 C12 1.347(9) . ?
N2 C10 1.315(8) . ?
N2 C11 1.376(9) . ?
N3 C22 1.308(8) . ?
N3 C23 1.370(8) . ?
F2 C29 1.323(9) . ?
C24 C23 1.406(10) . ?
C24 C16 1.408(10) . ?
C13 C14 1.394(10) . ?
C13 H13 0.9300 . ?
C11 C7 1.393(10) . ?
C11 C12 1.424(10) . ?
C36 C37 1.375(10) . ?
C36 C35 1.384(11) . ?
C26 C31 1.356(10) . ?
C26 C27 1.376(11) . ?
C23 C19 1.420(9) . ?
C12 C4 1.405(9) . ?
C1 C2 1.407(10) . ?
C1 H1 0.9300 . ?
C19 C20 1.393(12) . ?
C19 C18 1.438(11) . ?
C42 C41 1.361(11) . ?
C42 C43 1.372(12) . ?
C22 C21 1.402(10) . ?
C22 H22 0.9300 . ?
C16 C15 1.395(11) . ?
C16 C17 1.435(11) . ?
C14 C15 1.376(11) . ?
C14 H14 0.9300 . ?
C10 C9 1.394(11) . ?
C10 H10 0.9300 . ?
C7 C8 1.388(11) . ?
C7 C6 1.441(10) . ?
C4 C3 1.411(11) . ?
C4 C5 1.429(11) . ?
C3 C2 1.356(11) . ?
C3 H3 0.9300 . ?
C35 C34 1.365(11) . ?
C15 H15 0.9300 . ?
C9 C8 1.366(11) . ?
C9 H9 0.9300 . ?
C32 C33 1.367(12) . ?
C32 C37 1.382(10) . ?
C33 C34 1.387(11) . ?
C2 H2 0.9300 . ?
C38 C43 1.379(11) . ?
C38 C39 1.402(11) . ?
C28 C29 1.374(11) . ?
C28 C27 1.387(10) . ?
C31 C30 1.398(12) . ?
C41 C40 1.363(11) . ?
C20 C21 1.360(12) . ?
C20 H20 0.9300 . ?
C6 C5 1.335(12) . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C18 C17 1.336(12) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C29 C30 1.369(12) . ?
C17 H17 0.9300 . ?
C40 C39 1.350(12) . ?
C8 H8 0.9300 . ?

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 N3 161.3(2) . . ?
N1 Co1 N4 90.4(2) . . ?
N3 Co1 N4 76.8(2) . . ?
N1 Co1 N2 76.2(2) . . ?
N3 Co1 N2 90.0(2) . . ?
N4 Co1 N2 89.5(2) . . ?
N1 Co1 Cl2 96.60(16) . . ?
N3 Co1 Cl2 96.77(16) . . ?
N4 Co1 Cl2 89.39(17) . . ?
N2 Co1 Cl2 172.72(16) . . ?
N1 Co1 Cl1 95.87(15) . . ?
N3 Co1 Cl1 95.88(15) . . ?
N4 Co1 Cl1 171.78(17) . . ?
N2 Co1 Cl1 86.78(15) . . ?
Cl2 Co1 Cl1 95.19(7) . . ?
C13 N4 C24 117.3(6) . . ?
C13 N4 Co1 128.6(5) . . ?
C24 N4 Co1 114.0(4) . . ?
C1 N1 C12 118.3(6) . . ?
C1 N1 Co1 126.6(5) . . ?
C12 N1 Co1 115.1(4) . . ?
C10 N2 C11 117.6(6) . . ?
C10 N2 Co1 129.3(5) . . ?
C11 N2 Co1 112.7(4) . . ?
C22 N3 C23 118.2(6) . . ?
C22 N3 Co1 128.2(5) . . ?
C23 N3 Co1 113.6(4) . . ?
N4 C24 C23 116.5(6) . . ?
N4 C24 C16 122.2(7) . . ?
C23 C24 C16 121.3(6) . . ?
N4 C13 C14 123.7(7) . . ?
N4 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
N2 C11 C7 121.9(7) . . ?
N2 C11 C12 117.1(6) . . ?
C7 C11 C12 120.9(7) . . ?
C37 C36 C35 117.4(7) . . ?
C37 C36 I6 119.6(6) . . ?
C35 C36 I6 123.0(6) . . ?
C31 C26 C27 116.4(8) . . ?
C31 C26 I1 124.3(6) . . ?
C27 C26 I1 119.2(5) . . ?
N3 C23 C24 119.1(6) . . ?
N3 C23 C19 121.2(7) . . ?
C24 C23 C19 119.7(7) . . ?
N1 C12 C4 122.9(6) . . ?
N1 C12 C11 118.1(6) . . ?
C4 C12 C11 119.0(7) . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C20 C19 C23 118.0(7) . . ?
C20 C19 C18 124.2(7) . . ?
C23 C19 C18 117.8(8) . . ?
C41 C42 C43 116.9(8) . . ?
C41 C42 I9 122.0(7) . . ?
C43 C42 I9 121.1(6) . . ?
N3 C22 C21 124.1(7) . . ?
N3 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C15 C16 C24 118.5(7) . . ?
C15 C16 C17 123.5(7) . . ?
C24 C16 C17 118.0(8) . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N2 C10 C9 123.6(7) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C8 C7 C11 118.4(7) . . ?
C8 C7 C6 123.1(8) . . ?
C11 C7 C6 118.5(7) . . ?
C12 C4 C3 117.4(7) . . ?
C12 C4 C5 119.3(7) . . ?
C3 C4 C5 123.3(7) . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
F5 C35 C34 119.3(7) . . ?
F5 C35 C36 118.5(7) . . ?
C34 C35 C36 122.2(7) . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C8 C9 C10 118.8(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C33 C32 C37 117.3(7) . . ?
C33 C32 I4 122.1(6) . . ?
C37 C32 I4 120.7(6) . . ?
F4 C33 C32 118.6(7) . . ?
F4 C33 C34 118.9(8) . . ?
C32 C33 C34 122.5(7) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C43 C38 C39 116.0(8) . . ?
C43 C38 I7 122.1(6) . . ?
C39 C38 I7 121.9(6) . . ?
C29 C28 C27 116.6(8) . . ?
C29 C28 I2 124.4(6) . . ?
C27 C28 I2 119.0(6) . . ?
F1 C27 C26 118.1(7) . . ?
F1 C27 C28 117.3(8) . . ?
C26 C27 C28 124.6(7) . . ?
F6 C37 C36 118.7(7) . . ?
F6 C37 C32 118.6(7) . . ?
C36 C37 C32 122.7(7) . . ?
F9 C43 C42 119.4(8) . . ?
F9 C43 C38 117.3(8) . . ?
C42 C43 C38 123.3(8) . . ?
F3 C31 C26 119.5(8) . . ?
F3 C31 C30 118.7(7) . . ?
C26 C31 C30 121.8(8) . . ?
F8 C41 C42 117.8(8) . . ?
F8 C41 C40 118.9(8) . . ?
C42 C41 C40 123.3(8) . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C20 C21 C22 118.4(8) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C17 C18 C19 122.1(7) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C35 C34 C33 118.0(7) . . ?
C35 C34 I5 122.6(6) . . ?
C33 C34 I5 119.4(6) . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
F2 C29 C30 120.0(8) . . ?
F2 C29 C28 118.7(9) . . ?
C30 C29 C28 121.2(8) . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C29 C30 C31 119.4(7) . . ?
C29 C30 I3 120.1(7) . . ?
C31 C30 I3 120.4(7) . . ?
C39 C40 C41 118.2(8) . . ?
C39 C40 I8 121.0(6) . . ?
C41 C40 I8 120.7(7) . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
F7 C39 C40 120.6(8) . . ?
F7 C39 C38 117.1(8) . . ?
C40 C39 C38 122.3(8) . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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_shelx_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1841850'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.701 Why?  
RESPONSE: Unfortunately, all the obtained crystals of this compound were 
very small, low quality and weakly diffracting (the crystal selected for 
the data collection was the best -- or rather the least bad -- out of a 
fairly large batch of tested crystals), which caused the problems with 
this dataset. All non-hydrogen atoms could easily be located in the 
obtained electron difference map. The shapes of the molecules and their
molecular packing can be considered as reasonably determined.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H16 Cl2 Co F4 I2 N4'
_chemical_formula_weight         892.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   8.1204(7)
_cell_length_b                   13.9649(8)
_cell_length_c                   14.1470(7)
_cell_angle_alpha                99.902(4)
_cell_angle_beta                 100.089(5)
_cell_angle_gamma                105.734(6)
_cell_volume                     1478.96(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1555
_cell_measurement_theta_min      3.7910
_cell_measurement_theta_max      34.0719

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.903
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'XCalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            4002
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.803
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measured_fraction_theta_full 0.701
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_Laue_measured_fraction_full 0.701
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_point_group_measured_fraction_full 0.701
_reflns_number_total             3659
_reflns_number_gt                2167
_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-2016/4 (Sheldrick, 2016)'
_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)+(0.0320P)²] 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         3659
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.806
_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
I1 I 0.80208(8) 0.17401(4) 0.34310(4) 0.04900(19) Uani 1 1 d . . . . .
I2 I 0.90675(8) 0.10769(4) -0.07561(4) 0.0518(2) Uani 1 1 d . . . . .
CO1 Co 0.81774(15) 0.70342(7) 0.34715(7) 0.0334(3) Uani 1 1 d . . . . .
CL1 Cl 1.1215(3) 0.72858(14) 0.42658(12) 0.0447(5) Uani 1 1 d . . . . .
CL2 Cl 0.8864(3) 0.80196(15) 0.22747(14) 0.0543(6) Uani 1 1 d . . . . .
F1 F 0.9336(7) 0.2095(3) 0.1455(3) 0.0576(15) Uani 1 1 d . . . . .
F4 F 0.5572(6) -0.0540(3) 0.2472(3) 0.0533(13) Uani 1 1 d . . . . .
F3 F 0.4946(6) -0.1765(3) 0.0695(3) 0.0537(14) Uani 1 1 d . . . . .
F2 F 0.6376(7) -0.1112(3) -0.0718(3) 0.0595(15) Uani 1 1 d . . . . .
N4 N 0.7832(10) 0.5609(4) 0.2508(4) 0.0316(16) Uani 1 1 d . . . . .
N3 N 0.5433(10) 0.6576(4) 0.2626(4) 0.0332(17) Uani 1 1 d . . . . .
N2 N 0.7483(9) 0.6244(4) 0.4623(4) 0.0371(17) Uani 1 1 d . . . . .
N1 N 0.7750(9) 0.8171(4) 0.4526(4) 0.0345(16) Uani 1 1 d . . . . .
C25 C 0.7467(11) 0.0807(6) 0.2005(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.4248(13) 0.7072(6) 0.2678(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.452485 0.764807 0.318800 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8197(12) 0.1133(5) 0.1258(6) 0.040(2) Uani 1 1 d . . . . .
C30 C 0.6358(11) -0.0172(5) 0.1780(5) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.4949(12) 0.5716(5) 0.1899(5) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.6751(11) -0.0443(6) 0.0150(5) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.6003(11) -0.0823(5) 0.0882(5) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.7378(10) 0.7897(5) 0.5352(5) 0.0307(19) Uani 1 1 d . . . . .
C11 C 0.7275(11) 0.6868(6) 0.5405(5) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.8712(13) 0.4175(6) 0.1837(6) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.956573 0.384555 0.185469 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6229(12) 0.5177(5) 0.1848(5) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.9019(13) 0.5109(6) 0.2476(5) 0.048(2) Uani 1 1 d . . . . .
H22 H 1.011873 0.540612 0.290852 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7129(12) 0.8562(6) 0.6132(5) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.5832(13) 0.4245(6) 0.1163(5) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.7461(11) 0.5294(6) 0.4674(6) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.762136 0.487094 0.413759 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3335(13) 0.5337(6) 0.1214(5) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.7275(13) 0.9545(7) 0.6050(6) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.711109 1.000895 0.655284 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7098(14) 0.3750(6) 0.1174(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.685922 0.312618 0.073258 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7885(12) 0.0520(6) 0.0334(5) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.7206(13) 0.4919(6) 0.5501(7) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.720736 0.425662 0.551959 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4124(13) 0.3865(6) 0.0483(6) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.382254 0.325161 0.001589 0.060 Uiso 1 1 calc R U . . .
C1 C 0.7894(12) 0.9133(5) 0.4475(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.816265 0.934435 0.391637 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2973(13) 0.4391(6) 0.0521(6) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.188397 0.412678 0.007353 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7659(14) 0.9832(6) 0.5225(6) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.776630 1.049688 0.516168 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2668(13) 0.6784(7) 0.2031(6) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.191115 0.717398 0.208692 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6952(14) 0.5536(8) 0.6288(7) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.676408 0.528491 0.684100 0.082 Uiso 1 1 calc R U . . .
C5 C 0.6854(13) 0.8209(8) 0.6991(6) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.675118 0.865779 0.752876 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2183(12) 0.5909(7) 0.1288(6) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.109729 0.570423 0.084088 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6971(13) 0.6545(7) 0.6276(6) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.6740(13) 0.7247(8) 0.7048(6) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.650095 0.703531 0.761211 0.079 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 C25 2.105(7) . ?
I2 C27 2.105(7) . ?
CO1 N4 2.128(6) . ?
CO1 N1 2.129(5) . ?
CO1 N2 2.189(5) . ?
CO1 N3 2.199(7) . ?
CO1 CL2 2.4057(18) . ?
CO1 CL1 2.428(2) . ?
F1 C26 1.359(8) . ?
F4 C30 1.358(7) . ?
F3 C29 1.314(7) . ?
F2 C28 1.339(7) . ?
N4 C22 1.338(11) . ?
N4 C23 1.373(11) . ?
N3 C13 1.334(11) . ?
N3 C24 1.353(8) . ?
N2 C10 1.336(8) . ?
N2 C11 1.350(8) . ?
N1 C1 1.332(8) . ?
N1 C12 1.348(7) . ?
C25 C30 1.365(9) . ?
C25 C26 1.382(9) . ?
C13 C14 1.352(13) . ?
C13 H13 0.9300 . ?
C26 C27 1.374(9) . ?
C30 C29 1.362(9) . ?
C24 C16 1.393(12) . ?
C24 C23 1.444(13) . ?
C28 C27 1.360(10) . ?
C28 C29 1.399(9) . ?
C12 C4 1.395(9) . ?
C12 C11 1.433(9) . ?
C11 C7 1.422(10) . ?
C21 C20 1.380(13) . ?
C21 C22 1.384(10) . ?
C21 H21 0.9300 . ?
C23 C19 1.401(9) . ?
C22 H22 0.9300 . ?
C4 C3 1.373(10) . ?
C4 C5 1.418(10) . ?
C19 C20 1.386(13) . ?
C19 C18 1.446(13) . ?
C10 C9 1.386(10) . ?
C10 H10 0.9300 . ?
C16 C15 1.391(12) . ?
C16 C17 1.428(10) . ?
C3 C2 1.356(10) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C9 C8 1.369(11) . ?
C9 H9 0.9300 . ?
C18 C17 1.339(12) . ?
C18 H18 0.9300 . ?
C1 C2 1.390(9) . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C8 C7 1.408(11) . ?
C8 H8 0.9300 . ?
C5 C6 1.339(11) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C7 C6 1.412(11) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 CO1 N1 161.2(2) . . ?
N4 CO1 N2 90.1(2) . . ?
N1 CO1 N2 76.4(2) . . ?
N4 CO1 N3 76.1(3) . . ?
N1 CO1 N3 91.6(2) . . ?
N2 CO1 N3 93.3(2) . . ?
N4 CO1 CL2 94.38(14) . . ?
N1 CO1 CL2 98.82(16) . . ?
N2 CO1 CL2 175.10(18) . . ?
N3 CO1 CL2 85.85(14) . . ?
N4 CO1 CL1 95.0(2) . . ?
N1 CO1 CL1 96.94(18) . . ?
N2 CO1 CL1 86.06(18) . . ?
N3 CO1 CL1 171.08(17) . . ?
CL2 CO1 CL1 95.50(8) . . ?
C22 N4 C23 117.5(7) . . ?
C22 N4 CO1 126.6(6) . . ?
C23 N4 CO1 115.8(6) . . ?
C13 N3 C24 116.3(7) . . ?
C13 N3 CO1 128.9(5) . . ?
C24 N3 CO1 114.5(5) . . ?
C10 N2 C11 119.3(6) . . ?
C10 N2 CO1 127.5(5) . . ?
C11 N2 CO1 112.7(4) . . ?
C1 N1 C12 117.0(6) . . ?
C1 N1 CO1 126.8(5) . . ?
C12 N1 CO1 116.1(4) . . ?
C30 C25 C26 116.6(7) . . ?
C30 C25 I1 120.4(6) . . ?
C26 C25 I1 123.0(6) . . ?
N3 C13 C14 123.8(8) . . ?
N3 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
F1 C26 C27 117.9(7) . . ?
F1 C26 C25 118.6(6) . . ?
C27 C26 C25 123.4(7) . . ?
F4 C30 C29 117.1(6) . . ?
F4 C30 C25 119.9(6) . . ?
C29 C30 C25 123.0(7) . . ?
N3 C24 C16 124.5(8) . . ?
N3 C24 C23 116.2(7) . . ?
C16 C24 C23 119.3(7) . . ?
F2 C28 C27 122.3(7) . . ?
F2 C28 C29 115.7(6) . . ?
C27 C28 C29 121.8(7) . . ?
F3 C29 C30 121.4(7) . . ?
F3 C29 C28 120.8(6) . . ?
C30 C29 C28 117.7(7) . . ?
N1 C12 C4 123.4(6) . . ?
N1 C12 C11 116.1(6) . . ?
C4 C12 C11 120.4(6) . . ?
N2 C11 C7 122.6(7) . . ?
N2 C11 C12 118.4(6) . . ?
C7 C11 C12 119.0(7) . . ?
C20 C21 C22 117.9(9) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N4 C23 C19 121.8(8) . . ?
N4 C23 C24 117.0(7) . . ?
C19 C23 C24 121.2(7) . . ?
N4 C22 C21 124.0(8) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C3 C4 C12 118.0(7) . . ?
C3 C4 C5 123.4(8) . . ?
C12 C4 C5 118.5(7) . . ?
C20 C19 C23 118.3(8) . . ?
C20 C19 C18 124.0(8) . . ?
C23 C19 C18 117.7(8) . . ?
N2 C10 C9 122.2(8) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C15 C16 C24 116.4(8) . . ?
C15 C16 C17 125.4(9) . . ?
C24 C16 C17 118.2(9) . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C28 C27 C26 117.3(7) . . ?
C28 C27 I2 121.8(6) . . ?
C26 C27 I2 120.9(6) . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C18 C17 C16 123.2(8) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C8 C7 C6 125.8(8) . . ?
C8 C7 C11 115.7(8) . . ?
C6 C7 C11 118.5(8) . . ?
C5 C6 C7 121.8(8) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.089

