# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1555679'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-03-02 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         ?
_chemical_formula_sum            'C35 H16 Cl2 Co F12 N6 O4'
_chemical_formula_weight         942.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   8.1562(4)
_cell_length_b                   11.3461(5)
_cell_length_c                   20.3012(8)
_cell_angle_alpha                86.491(3)
_cell_angle_beta                 88.276(3)
_cell_angle_gamma                75.154(3)
_cell_volume                     1812.37(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2852
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.94

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21286
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         27.746
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8520
_reflns_number_gt                4277
_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       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0579P)²+0.2864P] 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         8520
_refine_ls_number_parameters     569
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43223(7) 0.63560(5) 0.21591(2) 0.03303(16) Uani 1 1 d . . . . .
C1 C 0.3563(5) 0.4775(3) 0.32692(17) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.2971(5) 0.3869(3) 0.36414(17) 0.0292(9) Uani 1 1 d . . . . .
C3 C 0.2578(5) 0.4010(3) 0.43481(17) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.2824(5) 0.5037(3) 0.46587(17) 0.0286(9) Uani 1 1 d . . . . .
C5 C 0.3414(5) 0.5995(3) 0.42628(17) 0.0287(9) Uani 1 1 d . . . . .
C6 C 0.3799(5) 0.5842(3) 0.35781(17) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.3794(5) 0.3656(3) 0.23443(17) 0.0316(9) Uani 1 1 d . . . . .
C8 C 0.4301(5) 0.3433(4) 0.16819(18) 0.0413(10) Uani 1 1 d . . . . .
H8 H 0.4790 0.3989 0.1427 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4084(6) 0.2422(4) 0.1414(2) 0.0500(12) Uani 1 1 d . . . . .
H9 H 0.4454 0.2264 0.0973 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3322(6) 0.1602(4) 0.1775(2) 0.0536(13) Uani 1 1 d . . . . .
H10 H 0.3129 0.0922 0.1567 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2860(5) 0.1770(4) 0.24156(19) 0.0408(10) Uani 1 1 d . . . . .
H11 H 0.2359 0.1205 0.2658 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3125(5) 0.2786(3) 0.27212(18) 0.0322(9) Uani 1 1 d . . . . .
C13 C 0.4501(5) 0.7679(3) 0.34913(17) 0.0311(9) Uani 1 1 d . . . . .
C14 C 0.4030(5) 0.7849(3) 0.41691(18) 0.0331(9) Uani 1 1 d . . . . .
C15 C 0.4055(6) 0.8964(4) 0.4439(2) 0.0447(11) Uani 1 1 d . . . . .
H15 H 0.3673 0.9115 0.4880 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4623(6) 0.9820(4) 0.4069(2) 0.0502(12) Uani 1 1 d . . . . .
H16 H 0.4633 1.0567 0.4255 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5194(6) 0.9618(4) 0.3418(2) 0.0463(11) Uani 1 1 d . . . . .
H17 H 0.5633 1.0214 0.3175 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5128(5) 0.8577(4) 0.31285(19) 0.0380(10) Uani 1 1 d . . . . .
H18 H 0.5502 0.8457 0.2684 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1615(5) 0.3315(4) 0.53216(18) 0.0343(9) Uani 1 1 d . . . . .
C20 C 0.0924(5) 0.2452(4) 0.56841(18) 0.0413(11) Uani 1 1 d . . . . .
H20 H 0.0733 0.1774 0.5474 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0532(5) 0.2594(4) 0.63366(19) 0.0434(11) Uani 1 1 d . . . . .
H21 H 0.0065 0.2012 0.6580 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0809(5) 0.3585(4) 0.66521(18) 0.0413(11) Uani 1 1 d . . . . .
H22 H 0.0526 0.3668 0.7107 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1477(5) 0.4434(4) 0.63178(17) 0.0380(10) Uani 1 1 d . . . . .
H23 H 0.1673 0.5097 0.6540 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1879(5) 0.4326(3) 0.56367(17) 0.0309(9) Uani 1 1 d . . . . .
C25 C -0.0173(6) 0.9281(4) 0.1965(2) 0.0467(11) Uani 1 1 d . . . . .
C26 C 0.1179(5) 0.8151(4) 0.17654(19) 0.0353(9) Uani 1 1 d . . . . .
C27 C 0.1362(5) 0.7906(4) 0.11052(19) 0.0458(11) Uani 1 1 d . . . . .
H27 H 0.0689 0.8465 0.0791 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2496(6) 0.6871(4) 0.08881(19) 0.0431(11) Uani 1 1 d . . . . .
C29 C 0.2496(7) 0.6633(5) 0.0157(2) 0.0654(14) Uani 1 1 d D U . . .
C30 C 0.6105(6) 0.8663(4) 0.0699(2) 0.0485(12) Uani 1 1 d . . . . .
C31 C 0.6227(5) 0.7604(4) 0.12103(19) 0.0361(10) Uani 1 1 d . . . . .
C32 C 0.7526(5) 0.6566(4) 0.11406(19) 0.0415(10) Uani 1 1 d . . . . .
H32 H 0.8303 0.6538 0.0780 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7722(5) 0.5565(4) 0.1583(2) 0.0387(10) Uani 1 1 d . . . . .
C34 C 0.9305(6) 0.4530(5) 0.1548(2) 0.0545(13) Uani 1 1 d . . . . .
C35 C 0.8894(6) 0.2180(4) 0.3919(2) 0.0496(12) Uani 1 1 d . . . . .
H35A H 0.9930 0.2464 0.3819 0.059 Uiso 1 1 calc R U . . .
H35B H 0.8290 0.2635 0.4293 0.059 Uiso 1 1 calc R U . . .
N1 N 0.3908(4) 0.4693(3) 0.26240(13) 0.0301(7) Uani 1 1 d . . . . .
N2 N 0.2700(4) 0.2911(3) 0.33668(14) 0.0324(8) Uani 1 1 d . . . . .
N3 N 0.1994(4) 0.3154(3) 0.46716(14) 0.0344(8) Uani 1 1 d . . . . .
N4 N 0.2495(4) 0.5195(3) 0.52944(14) 0.0327(8) Uani 1 1 d . . . . .
N5 N 0.3501(4) 0.6990(3) 0.45501(14) 0.0330(8) Uani 1 1 d . . . . .
N6 N 0.4350(4) 0.6661(3) 0.32025(14) 0.0279(7) Uani 1 1 d . . . . .
O1 O 0.1962(3) 0.7534(3) 0.22479(12) 0.0395(7) Uani 1 1 d . . . . .
O2 O 0.3573(4) 0.6092(3) 0.12191(13) 0.0437(7) Uani 1 1 d . . . . .
O3 O 0.5095(3) 0.7805(2) 0.16511(12) 0.0393(7) Uani 1 1 d . . . . .
O4 O 0.6750(3) 0.5402(2) 0.20532(13) 0.0429(7) Uani 1 1 d . . . . .
Cl1 Cl 0.9466(2) 0.06291(13) 0.41450(7) 0.0935(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7592(2) 0.24914(14) 0.32316(8) 0.0940(6) Uani 1 1 d . . . . .
F1 F 0.0341(4) 0.9795(3) 0.24634(15) 0.0807(9) Uani 1 1 d . . . . .
F2 F -0.1574(3) 0.8984(3) 0.21862(14) 0.0732(8) Uani 1 1 d . . . . .
F3 F -0.0596(4) 1.0122(3) 0.14842(14) 0.0824(10) Uani 1 1 d . . . . .
F4 F 0.0926(13) 0.6999(16) -0.0080(5) 0.094(5) Uani 0.414(14) 1 d D U P A 1
F5 F 0.360(2) 0.6971(18) -0.0183(8) 0.111(5) Uani 0.414(14) 1 d D U P A 1
F6 F 0.2805(16) 0.5414(9) 0.0091(7) 0.078(3) Uani 0.414(14) 1 d D U P A 1
F4' F 0.4085(11) 0.6354(11) -0.0085(5) 0.095(3) Uani 0.586(14) 1 d D U P A 2
F5' F 0.183(2) 0.5754(12) 0.0043(6) 0.131(5) Uani 0.586(14) 1 d D U P A 2
F6' F 0.1808(16) 0.7639(7) -0.0224(3) 0.099(4) Uani 0.586(14) 1 d D U P A 2
F7 F 0.4660(5) 0.8929(3) 0.03997(17) 0.1116(14) Uani 1 1 d . . . . .
F8 F 0.6186(5) 0.9663(3) 0.09631(14) 0.0956(11) Uani 1 1 d . . . . .
F9 F 0.7279(5) 0.8480(3) 0.02417(16) 0.1101(13) Uani 1 1 d . . . . .
F10 F 1.0311(4) 0.4621(3) 0.10301(16) 0.0861(10) Uani 1 1 d . . . . .
F11 F 1.0196(4) 0.4452(3) 0.20812(16) 0.1123(15) Uani 1 1 d . . . . .
F12 F 0.8949(4) 0.3467(3) 0.15113(16) 0.0841(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.011(3) . ?
Co1 O1 2.053(3) . ?
Co1 O2 2.083(3) . ?
Co1 O3 2.109(3) . ?
Co1 N1 2.158(3) . ?
Co1 N6 2.169(3) . ?
C1 N1 1.335(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.455(5) . ?
C2 N2 1.321(4) . ?
C2 C3 1.470(5) . ?
C3 N3 1.320(5) . ?
C3 C4 1.418(5) . ?
C4 N4 1.324(4) . ?
C4 C5 1.482(5) . ?
C5 N5 1.320(4) . ?
C5 C6 1.427(5) . ?
C6 N6 1.324(4) . ?
C7 N1 1.362(5) . ?
C7 C8 1.414(5) . ?
C7 C12 1.420(5) . ?
C8 C9 1.351(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 H11 0.9500 . ?
C12 N2 1.352(4) . ?
C13 N6 1.361(4) . ?
C13 C18 1.412(5) . ?
C13 C14 1.429(5) . ?
C14 N5 1.356(5) . ?
C14 C15 1.414(5) . ?
C15 C16 1.357(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.359(4) . ?
C19 C20 1.410(5) . ?
C19 C24 1.413(5) . ?
C20 C21 1.363(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.417(5) . ?
C23 H23 0.9500 . ?
C24 N4 1.362(5) . ?
C25 F3 1.311(5) . ?
C25 F1 1.328(5) . ?
C25 F2 1.330(5) . ?
C25 C26 1.529(6) . ?
C26 O1 1.257(4) . ?
C26 C27 1.381(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 O2 1.253(5) . ?
C28 C29 1.525(6) . ?
C29 F5 1.241(10) . ?
C29 F5' 1.285(8) . ?
C29 F4 1.335(8) . ?
C29 F4' 1.339(8) . ?
C29 F6' 1.343(7) . ?
C29 F6 1.356(10) . ?
C30 F7 1.299(5) . ?
C30 F9 1.301(5) . ?
C30 F8 1.302(5) . ?
C30 C31 1.524(6) . ?
C31 O3 1.255(4) . ?
C31 C32 1.379(6) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 O4 1.257(5) . ?
C33 C34 1.509(6) . ?
C34 F11 1.309(5) . ?
C34 F12 1.317(6) . ?
C34 F10 1.329(5) . ?
C35 Cl1 1.737(4) . ?
C35 Cl2 1.742(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
O4 Co1 O1 172.37(11) . . ?
O4 Co1 O2 95.99(11) . . ?
O1 Co1 O2 85.74(11) . . ?
O4 Co1 O3 85.53(11) . . ?
O1 Co1 O3 87.36(11) . . ?
O2 Co1 O3 82.23(11) . . ?
O4 Co1 N1 85.69(11) . . ?
O1 Co1 N1 101.53(11) . . ?
O2 Co1 N1 96.41(11) . . ?
O3 Co1 N1 170.92(11) . . ?
O4 Co1 N6 98.36(11) . . ?
O1 Co1 N6 81.05(10) . . ?
O2 Co1 N6 163.67(11) . . ?
O3 Co1 N6 106.57(11) . . ?
N1 Co1 N6 77.02(11) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C6 117.6(3) . . ?
C2 C1 C6 120.8(3) . . ?
N2 C2 C1 121.8(3) . . ?
N2 C2 C3 118.6(3) . . ?
C1 C2 C3 119.6(3) . . ?
N3 C3 C4 122.3(3) . . ?
N3 C3 C2 117.4(3) . . ?
C4 C3 C2 120.3(3) . . ?
N4 C4 C3 122.2(3) . . ?
N4 C4 C5 118.0(3) . . ?
C3 C4 C5 119.8(3) . . ?
N5 C5 C6 121.9(3) . . ?
N5 C5 C4 118.7(3) . . ?
C6 C5 C4 119.3(3) . . ?
N6 C6 C5 121.9(3) . . ?
N6 C6 C1 117.9(3) . . ?
C5 C6 C1 120.2(3) . . ?
N1 C7 C8 121.5(4) . . ?
N1 C7 C12 119.5(3) . . ?
C8 C7 C12 119.0(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 118.5(4) . . ?
N2 C12 C7 122.0(3) . . ?
C11 C12 C7 119.5(3) . . ?
N6 C13 C18 120.7(3) . . ?
N6 C13 C14 120.2(3) . . ?
C18 C13 C14 119.1(4) . . ?
N5 C14 C15 119.4(3) . . ?
N5 C14 C13 121.7(3) . . ?
C15 C14 C13 118.8(4) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
N3 C19 C20 118.6(4) . . ?
N3 C19 C24 121.7(4) . . ?
C20 C19 C24 119.7(3) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C19 121.0(3) . . ?
N4 C24 C23 120.0(4) . . ?
C19 C24 C23 119.0(4) . . ?
F3 C25 F1 107.5(4) . . ?
F3 C25 F2 108.1(4) . . ?
F1 C25 F2 105.2(4) . . ?
F3 C25 C26 113.6(4) . . ?
F1 C25 C26 111.2(4) . . ?
F2 C25 C26 111.0(4) . . ?
O1 C26 C27 128.3(4) . . ?
O1 C26 C25 113.4(3) . . ?
C27 C26 C25 118.3(4) . . ?
C26 C27 C28 121.9(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O2 C28 C27 127.9(4) . . ?
O2 C28 C29 114.4(4) . . ?
C27 C28 C29 117.7(4) . . ?
F5 C29 F4 115.3(10) . . ?
F5' C29 F4' 107.7(9) . . ?
F5' C29 F6' 111.2(7) . . ?
F4' C29 F6' 100.4(6) . . ?
F5 C29 F6 105.8(11) . . ?
F4 C29 F6 99.9(8) . . ?
F5 C29 C28 114.8(9) . . ?
F5' C29 C28 113.1(7) . . ?
F4 C29 C28 110.6(6) . . ?
F4' C29 C28 110.2(7) . . ?
F6' C29 C28 113.4(5) . . ?
F6 C29 C28 109.0(7) . . ?
F7 C30 F9 106.6(4) . . ?
F7 C30 F8 105.5(4) . . ?
F9 C30 F8 105.5(4) . . ?
F7 C30 C31 111.2(4) . . ?
F9 C30 C31 115.0(4) . . ?
F8 C30 C31 112.4(4) . . ?
O3 C31 C32 128.1(4) . . ?
O3 C31 C30 113.9(4) . . ?
C32 C31 C30 118.0(4) . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
O4 C33 C32 128.0(4) . . ?
O4 C33 C34 112.5(4) . . ?
C32 C33 C34 119.5(4) . . ?
F11 C34 F12 106.6(4) . . ?
F11 C34 F10 107.8(4) . . ?
F12 C34 F10 105.3(4) . . ?
F11 C34 C33 110.1(4) . . ?
F12 C34 C33 112.0(4) . . ?
F10 C34 C33 114.6(4) . . ?
Cl1 C35 Cl2 111.5(2) . . ?
Cl1 C35 H35A 109.3 . . ?
Cl2 C35 H35A 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C1 N1 C7 117.6(3) . . ?
C1 N1 Co1 112.8(2) . . ?
C7 N1 Co1 129.3(2) . . ?
C2 N2 C12 117.1(3) . . ?
C3 N3 C19 116.3(3) . . ?
C4 N4 C24 116.5(3) . . ?
C5 N5 C14 116.9(3) . . ?
C6 N6 C13 117.4(3) . . ?
C6 N6 Co1 112.6(2) . . ?
C13 N6 Co1 128.4(2) . . ?
C26 O1 Co1 123.0(3) . . ?
C28 O2 Co1 123.9(3) . . ?
C31 O3 Co1 121.0(2) . . ?
C33 O4 Co1 124.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -1.3(6) . . . . ?
C6 C1 C2 N2 178.0(3) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
N2 C2 C3 N3 0.9(5) . . . . ?
C1 C2 C3 N3 178.5(3) . . . . ?
N2 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
N3 C3 C4 N4 0.6(6) . . . . ?
C2 C3 C4 N4 -179.6(3) . . . . ?
N3 C3 C4 C5 -177.4(3) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
N4 C4 C5 N5 -3.5(5) . . . . ?
C3 C4 C5 N5 174.5(3) . . . . ?
N4 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 C6 -2.8(5) . . . . ?
N5 C5 C6 N6 3.6(5) . . . . ?
C4 C5 C6 N6 -179.2(3) . . . . ?
N5 C5 C6 C1 -175.3(3) . . . . ?
C4 C5 C6 C1 1.9(5) . . . . ?
N1 C1 C6 N6 -0.4(5) . . . . ?
C2 C1 C6 N6 -179.7(3) . . . . ?
N1 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
N1 C7 C8 C9 -176.6(4) . . . . ?
C12 C7 C8 C9 2.3(6) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C9 C10 C11 -3.4(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 N2 -178.0(4) . . . . ?
C10 C11 C12 C7 3.2(6) . . . . ?
N1 C7 C12 N2 -4.7(6) . . . . ?
C8 C7 C12 N2 176.4(4) . . . . ?
N1 C7 C12 C11 174.1(3) . . . . ?
C8 C7 C12 C11 -4.8(6) . . . . ?
N6 C13 C14 N5 3.1(5) . . . . ?
C18 C13 C14 N5 -176.7(3) . . . . ?
N6 C13 C14 C15 -174.3(3) . . . . ?
C18 C13 C14 C15 5.9(5) . . . . ?
N5 C14 C15 C16 178.3(4) . . . . ?
C13 C14 C15 C16 -4.2(6) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 2.8(7) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
N6 C13 C18 C17 176.9(4) . . . . ?
C14 C13 C18 C17 -3.3(6) . . . . ?
N3 C19 C20 C21 -179.9(4) . . . . ?
C24 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
N3 C19 C24 N4 1.3(6) . . . . ?
C20 C19 C24 N4 -177.9(4) . . . . ?
N3 C19 C24 C23 -179.3(3) . . . . ?
C20 C19 C24 C23 1.5(6) . . . . ?
C22 C23 C24 N4 177.8(4) . . . . ?
C22 C23 C24 C19 -1.6(6) . . . . ?
F3 C25 C26 O1 158.9(4) . . . . ?
F1 C25 C26 O1 37.5(5) . . . . ?
F2 C25 C26 O1 -79.1(5) . . . . ?
F3 C25 C26 C27 -23.2(6) . . . . ?
F1 C25 C26 C27 -144.6(4) . . . . ?
F2 C25 C26 C27 98.8(5) . . . . ?
O1 C26 C27 C28 0.8(7) . . . . ?
C25 C26 C27 C28 -176.7(4) . . . . ?
C26 C27 C28 O2 -6.3(8) . . . . ?
C26 C27 C28 C29 175.1(4) . . . . ?
O2 C28 C29 F5 -81.3(12) . . . . ?
C27 C28 C29 F5 97.5(12) . . . . ?
O2 C28 C29 F5' 74.2(11) . . . . ?
C27 C28 C29 F5' -106.9(10) . . . . ?
O2 C28 C29 F4 146.1(10) . . . . ?
C27 C28 C29 F4 -35.1(11) . . . . ?
O2 C28 C29 F4' -46.4(8) . . . . ?
C27 C28 C29 F4' 132.5(7) . . . . ?
O2 C28 C29 F6' -158.0(8) . . . . ?
C27 C28 C29 F6' 20.9(9) . . . . ?
O2 C28 C29 F6 37.1(8) . . . . ?
C27 C28 C29 F6 -144.0(7) . . . . ?
F7 C30 C31 O3 -59.5(5) . . . . ?
F9 C30 C31 O3 179.2(4) . . . . ?
F8 C30 C31 O3 58.5(5) . . . . ?
F7 C30 C31 C32 120.5(5) . . . . ?
F9 C30 C31 C32 -0.7(6) . . . . ?
F8 C30 C31 C32 -121.5(5) . . . . ?
O3 C31 C32 C33 0.1(7) . . . . ?
C30 C31 C32 C33 -179.9(4) . . . . ?
C31 C32 C33 O4 6.2(7) . . . . ?
C31 C32 C33 C34 -170.8(4) . . . . ?
O4 C33 C34 F11 -62.9(5) . . . . ?
C32 C33 C34 F11 114.5(5) . . . . ?
O4 C33 C34 F12 55.5(5) . . . . ?
C32 C33 C34 F12 -127.0(4) . . . . ?
O4 C33 C34 F10 175.4(4) . . . . ?
C32 C33 C34 F10 -7.2(6) . . . . ?
C2 C1 N1 C7 -4.9(5) . . . . ?
C6 C1 N1 C7 175.7(3) . . . . ?
C2 C1 N1 Co1 169.1(3) . . . . ?
C6 C1 N1 Co1 -10.2(4) . . . . ?
C8 C7 N1 C1 -173.5(3) . . . . ?
C12 C7 N1 C1 7.7(5) . . . . ?
C8 C7 N1 Co1 13.7(5) . . . . ?
C12 C7 N1 Co1 -165.2(3) . . . . ?
C1 C2 N2 C12 4.5(5) . . . . ?
C3 C2 N2 C12 -177.9(3) . . . . ?
C11 C12 N2 C2 179.7(3) . . . . ?
C7 C12 N2 C2 -1.6(5) . . . . ?
C4 C3 N3 C19 0.8(5) . . . . ?
C2 C3 N3 C19 -179.0(3) . . . . ?
C20 C19 N3 C3 177.6(3) . . . . ?
C24 C19 N3 C3 -1.7(5) . . . . ?
C3 C4 N4 C24 -1.0(5) . . . . ?
C5 C4 N4 C24 177.0(3) . . . . ?
C19 C24 N4 C4 0.1(5) . . . . ?
C23 C24 N4 C4 -179.3(3) . . . . ?
C6 C5 N5 C14 -2.2(5) . . . . ?
C4 C5 N5 C14 -179.3(3) . . . . ?
C15 C14 N5 C5 176.4(3) . . . . ?
C13 C14 N5 C5 -1.1(5) . . . . ?
C5 C6 N6 C13 -1.5(5) . . . . ?
C1 C6 N6 C13 177.4(3) . . . . ?
C5 C6 N6 Co1 -168.2(3) . . . . ?
C1 C6 N6 Co1 10.7(4) . . . . ?
C18 C13 N6 C6 178.1(3) . . . . ?
C14 C13 N6 C6 -1.7(5) . . . . ?
C18 C13 N6 Co1 -17.6(5) . . . . ?
C14 C13 N6 Co1 162.6(3) . . . . ?
C27 C26 O1 Co1 24.4(6) . . . . ?
C25 C26 O1 Co1 -157.9(3) . . . . ?
C27 C28 O2 Co1 -14.5(6) . . . . ?
C29 C28 O2 Co1 164.2(3) . . . . ?
C32 C31 O3 Co1 -25.9(5) . . . . ?
C30 C31 O3 Co1 154.2(3) . . . . ?
C32 C33 O4 Co1 16.8(6) . . . . ?
C34 C33 O4 Co1 -166.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O2 0.95 2.35 3.017(5) 126.5 .
C11 H11 F1 0.95 2.62 3.402(5) 139.2 1_545
C18 H18 O3 0.95 2.33 3.178(5) 148.9 .
C20 H20 Cl1 0.95 2.83 3.586(4) 137.0 2_656
C35 H35A N2 0.99 2.57 3.547(6) 168.5 1_655
C35 H35B N4 0.99 2.57 3.383(5) 139.8 2_666
C8 H8 O2 0.95 2.35 3.017(5) 126.5 .
C11 H11 F1 0.95 2.62 3.402(5) 139.2 1_545
C18 H18 O3 0.95 2.33 3.178(5) 148.9 .
C20 H20 Cl1 0.95 2.83 3.586(4) 137.0 2_656
C35 H35A N2 0.99 2.57 3.547(6) 168.5 1_655
C35 H35B N4 0.99 2.57 3.383(5) 139.8 2_666

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1555681'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H16 Co2 F24 N6 O8, C7 H8'
_chemical_formula_sum            'C51 H24 Co2 F24 N6 O8'
_chemical_formula_weight         1422.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.2906(7)
_cell_length_b                   9.6629(4)
_cell_length_c                   31.6337(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.5890(10)
_cell_angle_gamma                90
_cell_volume                     5542.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9934
_reflns_number_total             13592
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13592
_refine_ls_number_restraints     658
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+2.1456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26 \\sim C25'-C26 \\sim C30-C31 \\sim C30'-C31 \\sim C33-C34 \\sim
C33-C34' \\sim C38-C39 \\sim C38-
 C39'
 with sigma of 0.02
 C25-F1 \\sim C25-F2 \\sim C25-F3 \\sim C25'-F1' \\sim C25'-F2' \\sim C25'-F3'
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1'-F2' \\sim F1'-F3' \\sim F2'-F3'
 with sigma of 0.04
 C26-F1 \\sim C26-F2 \\sim C26-F3 \\sim C26-F1' \\sim C26-F2' \\sim C26-F3'
 with sigma of 0.04
 C29-F4 \\sim C29-F5 \\sim C29-F6 \\sim C29-F4' \\sim C29-F5' \\sim C29-F6'
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.04
 C28-F4 \\sim C28-F5 \\sim C28-F6 \\sim C28-F4' \\sim C28-F5' \\sim C28-F6'
 with sigma of 0.04
 C30-F7 \\sim C30-F8 \\sim C30-F9 \\sim C30'-F7' \\sim C30'-F8' \\sim C30'-F9'
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.04
 C31-F7 \\sim C31-F8 \\sim C31-F9 \\sim C31-F7' \\sim C31-F8' \\sim C31-F9'
 with sigma of 0.04
 C34-F10 \\sim C34-F11 \\sim C34-F12 \\sim C34'-F10' \\sim C34'-F11' \\sim
C34'-F12'
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F10'-F11' \\sim F10'-F12' \\sim
F11'-F12'
 with sigma of 0.04
 C33-F10 \\sim C33-F11 \\sim C33-F12 \\sim C33-F10' \\sim C33-F11' \\sim
C33-F12'
 with sigma of 0.04
 C35-F13 \\sim C35-F14 \\sim C35-F15 \\sim C35-F13' \\sim C35-F14' \\sim
C35-F15'
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13'-F14' \\sim F13'-F15' \\sim
F14'-F15'
 with sigma of 0.04
 C36-F13 \\sim C36-F14 \\sim C36-F15 \\sim C36-F13' \\sim C36-F14' \\sim
C36-F15'
 with sigma of 0.04
 C39-F16 \\sim C39-F17 \\sim C39-F18 \\sim C39'-F16' \\sim C39'-F17' \\sim
C39'-F18'
 with sigma of 0.02
 F16-F17 \\sim F16-F18 \\sim F17-F18 \\sim F16'-F17' \\sim F16'-F18' \\sim
F17'-F18'
 with sigma of 0.04
 C38-F16 \\sim C38-F17 \\sim C38-F18 \\sim C38-F16' \\sim C38-F17' \\sim
C38-F18'
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F17') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C25')
Uanis(C30) = Uanis(C30')
Uanis(C34) = Uanis(C34')
Uanis(C39) = Uanis(C39')
4. Rigid body (RIGU) restrains
 C26, C25, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C25', F1', F2', F3'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, F4', F5', F6'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30', F7', F8', F9'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34', F10', F11', F12'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35, F13', F14', F15'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39', F16', F17', F18'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C34')=Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(2)
 Sof(C34)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F13')=Sof(F14')=Sof(F15')=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(C30')=Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(4)
 Sof(C30)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(C25')=Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(5)
 Sof(C25)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(C39')=Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(6)
 Sof(C39)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C32(H32), C37(H37), C42(H42),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
6.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.83378(2) 0.38083(3) 0.61190(2) 0.03428(8) Uani 1 1 d . . . . .
Co2 Co 0.65530(2) 0.32366(3) 0.39815(2) 0.03455(8) Uani 1 1 d . . . . .
C1 C 0.85888(10) 0.4942(2) 0.52822(6) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.79443(10) 0.4034(2) 0.51826(6) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.75829(10) 0.3942(2) 0.47582(6) 0.0292(4) Uani 1 1 d . . . . .
C4 C 0.78328(11) 0.4787(2) 0.44218(6) 0.0314(4) Uani 1 1 d . . . . .
C5 C 0.84697(11) 0.5635(2) 0.45131(7) 0.0340(4) Uani 1 1 d . . . . .
C6 C 0.88598(10) 0.5697(2) 0.49499(7) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.95409(11) 0.5769(2) 0.57619(7) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.99251(13) 0.5873(2) 0.61792(8) 0.0464(6) Uani 1 1 d . . . . .
H8 H 0.973899 0.543141 0.641109 0.056 Uiso 1 1 calc R . . . .
C9 C 1.05674(13) 0.6616(3) 0.62460(9) 0.0506(6) Uani 1 1 d . . . . .
H9 H 1.082796 0.667711 0.652580 0.061 Uiso 1 1 calc R . . . .
C10 C 1.08480(12) 0.7291(3) 0.59084(9) 0.0501(6) Uani 1 1 d . . . . .
H10 H 1.129903 0.778719 0.596191 0.060 Uiso 1 1 calc R . . . .
C11 C 1.04815(12) 0.7240(2) 0.55063(9) 0.0471(6) Uani 1 1 d . . . . .
H11 H 1.067026 0.771627 0.528124 0.056 Uiso 1 1 calc R . . . .
C12 C 0.98150(11) 0.6474(2) 0.54232(8) 0.0384(5) Uani 1 1 d . . . . .
C13 C 0.71873(10) 0.2337(2) 0.53931(6) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.69983(12) 0.1396(2) 0.57027(7) 0.0376(5) Uani 1 1 d . . . . .
H14 H 0.725467 0.141706 0.598405 0.045 Uiso 1 1 calc R . . . .
C15 C 0.64486(12) 0.0457(2) 0.55978(7) 0.0398(5) Uani 1 1 d . . . . .
H15 H 0.632903 -0.018265 0.580608 0.048 Uiso 1 1 calc R . . . .
C16 C 0.60568(12) 0.0426(2) 0.51851(7) 0.0413(5) Uani 1 1 d . . . . .
H16 H 0.566481 -0.021638 0.512073 0.050 Uiso 1 1 calc R . . . .
C17 C 0.62283(12) 0.1298(2) 0.48767(7) 0.0400(5) Uani 1 1 d . . . . .
H17 H 0.595771 0.126105 0.459916 0.048 Uiso 1 1 calc R . . . .
C18 C 0.68118(10) 0.2265(2) 0.49685(6) 0.0311(4) Uani 1 1 d . . . . .
C19 C 0.77468(12) 0.5389(2) 0.37135(7) 0.0385(5) Uani 1 1 d . . . . .
C20 C 0.74310(15) 0.5265(3) 0.32831(7) 0.0528(6) Uani 1 1 d . . . . .
H20 H 0.700715 0.470243 0.320972 0.063 Uiso 1 1 calc R . . . .
C21 C 0.77347(17) 0.5951(3) 0.29738(8) 0.0610(7) Uani 1 1 d . . . . .
H21 H 0.751913 0.585722 0.268511 0.073 Uiso 1 1 calc R . . . .
C22 C 0.83578(16) 0.6793(3) 0.30706(8) 0.0587(7) Uani 1 1 d . . . . .
H22 H 0.855527 0.726894 0.284849 0.070 Uiso 1 1 calc R . . . .
C23 C 0.86816(15) 0.6934(3) 0.34809(8) 0.0521(6) Uani 1 1 d . . . . .
H23 H 0.910523 0.750313 0.354466 0.063 Uiso 1 1 calc R . . . .
C24 C 0.83867(13) 0.6230(2) 0.38129(7) 0.0404(5) Uani 1 1 d . . . . .
C25 C 0.9541(6) -0.0014(9) 0.6233(3) 0.0677(11) Uani 0.546(18) 1 d D U P A 1
F1 F 0.9956(7) 0.0127(10) 0.5937(3) 0.132(4) Uani 0.546(18) 1 d D U P A 1
F2 F 0.9960(5) -0.0657(10) 0.6544(3) 0.100(3) Uani 0.546(18) 1 d D U P A 1
F3 F 0.8984(6) -0.0793(10) 0.6093(5) 0.135(5) Uani 0.546(18) 1 d D U P A 1
C25' C 0.9508(7) -0.0084(11) 0.6284(4) 0.0677(11) Uani 0.454(18) 1 d D U P A 2
F1' F 0.9523(14) -0.0930(10) 0.6610(3) 0.141(5) Uani 0.454(18) 1 d D U P A 2
F2' F 0.9106(6) -0.0719(11) 0.5977(4) 0.080(3) Uani 0.454(18) 1 d D U P A 2
F3' F 1.0150(5) 0.0037(13) 0.6154(8) 0.159(6) Uani 0.454(18) 1 d D U P A 2
C26 C 0.92417(13) 0.1372(2) 0.63790(8) 0.0452(5) Uani 1 1 d D U . . .
C27 C 0.94267(14) 0.1804(3) 0.67962(8) 0.0516(6) Uani 1 1 d . . . . .
H27 H 0.965687 0.116661 0.700048 0.062 Uiso 1 1 calc R . . . .
C28 C 0.92871(12) 0.3139(2) 0.69259(7) 0.0427(5) Uani 1 1 d D U . . .
C29 C 0.95782(16) 0.3554(3) 0.73865(9) 0.0593(7) Uani 1 1 d D U . . .
F4 F 1.0236(4) 0.3981(17) 0.7441(4) 0.115(4) Uani 0.517(19) 1 d D U P B 1
F5 F 0.9476(8) 0.2543(7) 0.7665(2) 0.094(3) Uani 0.517(19) 1 d D U P B 1
F6 F 0.9171(5) 0.4559(7) 0.7534(3) 0.0684(19) Uani 0.517(19) 1 d D U P B 1
F4' F 0.9121(6) 0.4176(19) 0.7573(4) 0.124(4) Uani 0.483(19) 1 d D U P B 2
F5' F 1.0132(5) 0.4459(10) 0.7357(3) 0.085(3) Uani 0.483(19) 1 d D U P B 2
F6' F 0.9949(11) 0.2555(7) 0.7597(4) 0.125(5) Uani 0.483(19) 1 d D U P B 2
C30 C 0.6982(8) 0.2441(13) 0.7037(4) 0.0647(15) Uani 0.54(3) 1 d D U P C 1
F7 F 0.6562(11) 0.1529(19) 0.6828(4) 0.124(4) Uani 0.54(3) 1 d D U P C 1
F8 F 0.7512(8) 0.1723(15) 0.7264(4) 0.099(3) Uani 0.54(3) 1 d D U P C 1
F9 F 0.6610(7) 0.3049(15) 0.7304(5) 0.136(4) Uani 0.54(3) 1 d D U P C 1
C30' C 0.6867(8) 0.2624(15) 0.7040(4) 0.0647(15) Uani 0.46(3) 1 d D U P C 2
F7' F 0.6638(5) 0.3209(14) 0.7376(3) 0.074(3) Uani 0.46(3) 1 d D U P C 2
F8' F 0.6285(10) 0.215(3) 0.6800(4) 0.120(5) Uani 0.46(3) 1 d D U P C 2
F9' F 0.7274(13) 0.1549(18) 0.7177(7) 0.124(6) Uani 0.46(3) 1 d D U P C 2
C31 C 0.73021(12) 0.3510(3) 0.67569(7) 0.0451(6) Uani 1 1 d D U . . .
C32 C 0.72379(13) 0.4930(3) 0.68143(7) 0.0484(6) Uani 1 1 d . . . . .
H32 H 0.701001 0.526231 0.704760 0.058 Uiso 1 1 calc R . . . .
C33 C 0.74981(14) 0.5871(3) 0.65398(8) 0.0484(6) Uani 1 1 d D U . . .
C34 C 0.7429(5) 0.7434(8) 0.6645(3) 0.0727(13) Uani 0.605(9) 1 d D U P D 1
F10 F 0.7313(6) 0.8166(6) 0.63006(15) 0.121(4) Uani 0.605(9) 1 d D U P D 1
F11 F 0.6867(5) 0.7653(11) 0.6861(3) 0.142(4) Uani 0.605(9) 1 d D U P D 1
F12 F 0.7994(4) 0.7916(5) 0.6877(2) 0.128(2) Uani 0.605(9) 1 d D U P D 1
C34' C 0.7280(7) 0.7386(12) 0.6579(4) 0.0727(13) Uani 0.395(9) 1 d D U P D 2
F10' F 0.7178(11) 0.7694(14) 0.6964(3) 0.152(7) Uani 0.395(9) 1 d D U P D 2
F11' F 0.7764(8) 0.8201(9) 0.6466(6) 0.153(7) Uani 0.395(9) 1 d D U P D 2
F12' F 0.6662(6) 0.7662(8) 0.6343(3) 0.120(3) Uani 0.395(9) 1 d D U P D 2
C35 C 0.45777(15) 0.5288(4) 0.42694(9) 0.0661(8) Uani 1 1 d D U . . .
F13 F 0.4398(6) 0.4319(10) 0.4515(3) 0.142(3) Uani 0.628(18) 1 d D U P E 1
F14 F 0.4850(3) 0.6282(8) 0.4506(2) 0.100(2) Uani 0.628(18) 1 d D U P E 1
F15 F 0.3995(5) 0.5799(14) 0.4044(3) 0.133(4) Uani 0.628(18) 1 d D U P E 1
F13' F 0.4754(10) 0.6557(13) 0.4393(7) 0.155(7) Uani 0.372(18) 1 d D U P E 2
F14' F 0.3897(5) 0.518(2) 0.4110(5) 0.123(6) Uani 0.372(18) 1 d D U P E 2
F15' F 0.4589(8) 0.4622(18) 0.4625(4) 0.115(5) Uani 0.372(18) 1 d D U P E 2
C36 C 0.51357(12) 0.4689(3) 0.39928(7) 0.0454(5) Uani 1 1 d D U . . .
C37 C 0.49124(13) 0.4570(3) 0.35583(8) 0.0544(7) Uani 1 1 d . . . . .
H37 H 0.442344 0.482476 0.344622 0.065 Uiso 1 1 calc R . . . .
C38 C 0.53873(13) 0.4086(3) 0.32827(7) 0.0473(6) Uani 1 1 d D U . . .
C39 C 0.5133(3) 0.4027(6) 0.27984(13) 0.0660(9) Uani 0.816(13) 1 d D U P F 1
F16 F 0.5106(4) 0.2738(5) 0.26713(17) 0.1049(17) Uani 0.816(13) 1 d D U P F 1
F17 F 0.5590(2) 0.4684(6) 0.25849(10) 0.1027(15) Uani 0.816(13) 1 d D U P F 1
F18 F 0.4477(3) 0.4619(8) 0.26903(10) 0.103(2) Uani 0.816(13) 1 d D U P F 1
C39' C 0.5033(10) 0.4005(19) 0.2818(5) 0.0660(9) Uani 0.184(13) 1 d D U P F 2
F16' F 0.514(2) 0.517(2) 0.2632(5) 0.143(10) Uani 0.184(13) 1 d D U P F 2
F17' F 0.4339(6) 0.369(3) 0.2754(4) 0.088(5) Uani 0.184(13) 1 d D U P F 2
F18' F 0.5344(12) 0.308(3) 0.2606(6) 0.111(8) Uani 0.184(13) 1 d D U P F 2
C40 C 0.51992(15) -0.0332(3) 0.35795(9) 0.0580(7) Uani 1 1 d . . . . .
C41 C 0.58860(12) 0.0588(3) 0.36407(7) 0.0416(5) Uani 1 1 d . . . . .
C42 C 0.64574(13) 0.0312(2) 0.34002(7) 0.0438(5) Uani 1 1 d . . . . .
H42 H 0.639360 -0.038333 0.318630 0.053 Uiso 1 1 calc R . . . .
C43 C 0.71150(12) 0.1037(2) 0.34687(7) 0.0378(5) Uani 1 1 d . . . . .
C44 C 0.77431(14) 0.0635(3) 0.32208(8) 0.0529(6) Uani 1 1 d . . . . .
C45 C 0.15524(19) 0.0163(4) 0.51740(15) 0.0993(13) Uani 1 1 d . . . . .
H45A H 0.166625 -0.050421 0.540657 0.149 Uiso 1 1 calc GR . . . .
H45B H 0.147226 -0.032987 0.490111 0.149 Uiso 1 1 calc GR . . . .
H45C H 0.110559 0.067859 0.521498 0.149 Uiso 1 1 calc GR . . . .
C46 C 0.21875(15) 0.1156(3) 0.51729(10) 0.0559(7) Uani 1 1 d . . . . .
C47 C 0.26712(17) 0.1425(3) 0.55393(9) 0.0617(7) Uani 1 1 d . . . . .
H47 H 0.260617 0.096027 0.579639 0.074 Uiso 1 1 calc R . . . .
C48 C 0.32405(16) 0.2344(3) 0.55387(9) 0.0615(7) Uani 1 1 d . . . . .
H48 H 0.356194 0.251628 0.579444 0.074 Uiso 1 1 calc R . . . .
C49 C 0.33486(15) 0.3017(3) 0.51705(9) 0.0548(6) Uani 1 1 d . . . . .
H49 H 0.374552 0.365042 0.516989 0.066 Uiso 1 1 calc R . . . .
C50 C 0.28809(14) 0.2769(3) 0.48040(8) 0.0511(6) Uani 1 1 d . . . . .
H50 H 0.295222 0.323447 0.454810 0.061 Uiso 1 1 calc R . . . .
C51 C 0.23069(14) 0.1846(3) 0.48047(8) 0.0516(6) Uani 1 1 d . . . . .
H51 H 0.198721 0.168035 0.454782 0.062 Uiso 1 1 calc R . . . .
N1 N 0.89161(9) 0.49771(17) 0.56817(5) 0.0334(4) Uani 1 1 d . . . . .
N2 N 0.77392(9) 0.32753(17) 0.54960(5) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.70228(9) 0.30769(17) 0.46532(5) 0.0311(4) Uani 1 1 d . . . . .
N4 N 0.74670(9) 0.46853(18) 0.40310(5) 0.0343(4) Uani 1 1 d . . . . .
N5 N 0.87372(10) 0.63557(19) 0.42145(6) 0.0395(4) Uani 1 1 d . . . . .
N6 N 0.94698(9) 0.64414(19) 0.50184(6) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.88942(9) 0.20129(16) 0.60729(5) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.89762(9) 0.40980(16) 0.67087(5) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.76289(9) 0.28967(17) 0.64872(5) 0.0452(4) Uani 1 1 d . . . . .
O4 O 0.78282(9) 0.56369(17) 0.62228(5) 0.0457(4) Uani 1 1 d . . . . .
O5 O 0.57461(8) 0.43842(17) 0.42023(5) 0.0429(4) Uani 1 1 d . . . . .
O6 O 0.60339(9) 0.36766(18) 0.33747(5) 0.0458(4) Uani 1 1 d . . . . .
O7 O 0.58579(8) 0.15224(17) 0.39119(5) 0.0435(4) Uani 1 1 d . . . . .
O8 O 0.72920(8) 0.20000(16) 0.37301(5) 0.0400(3) Uani 1 1 d . . . . .
F19 F 0.50562(11) -0.0826(2) 0.39472(6) 0.0933(6) Uani 1 1 d . . . . .
F20 F 0.46172(10) 0.0380(2) 0.34180(8) 0.1047(7) Uani 1 1 d . . . . .
F21 F 0.52538(11) -0.1394(2) 0.33258(7) 0.0981(7) Uani 1 1 d . . . . .
F22 F 0.80092(10) 0.1733(2) 0.30458(6) 0.0829(6) Uani 1 1 d . . . . .
F23 F 0.82948(9) 0.0082(2) 0.34818(6) 0.0824(6) Uani 1 1 d . . . . .
F24 F 0.75517(9) -0.02844(18) 0.29125(5) 0.0691(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1667(18) . ?
Co1 N2 2.1859(16) . ?
Co1 O1 2.0263(15) . ?
Co1 O2 2.0849(15) . ?
Co1 O3 2.0525(16) . ?
Co1 O4 2.0443(16) . ?
Co2 N3 2.1898(16) . ?
Co2 N4 2.1702(17) . ?
Co2 O5 2.0417(15) . ?
Co2 O6 2.0700(15) . ?
Co2 O7 2.0820(16) . ?
Co2 O8 2.0423(15) . ?
C1 C2 1.470(3) . ?
C1 C6 1.421(3) . ?
C1 N1 1.325(3) . ?
C2 C3 1.419(3) . ?
C2 N2 1.326(3) . ?
C3 C4 1.462(3) . ?
C3 N3 1.330(2) . ?
C4 C5 1.423(3) . ?
C4 N4 1.329(3) . ?
C5 C6 1.470(3) . ?
C5 N5 1.318(3) . ?
C6 N6 1.321(3) . ?
C7 C8 1.415(3) . ?
C7 C12 1.416(3) . ?
C7 N1 1.371(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(3) . ?
C12 N6 1.351(3) . ?
C13 C14 1.412(3) . ?
C13 C18 1.427(3) . ?
C13 N2 1.364(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.419(3) . ?
C18 N3 1.364(3) . ?
C19 C20 1.412(3) . ?
C19 C24 1.426(3) . ?
C19 N4 1.367(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(3) . ?
C24 N5 1.351(3) . ?
C25 F1 1.286(10) . ?
C25 F2 1.320(9) . ?
C25 F3 1.297(10) . ?
C25 C26 1.540(9) . ?
C25' F1' 1.314(11) . ?
C25' F2' 1.292(11) . ?
C25' F3' 1.299(11) . ?
C25' C26 1.532(10) . ?
C26 C27 1.383(3) . ?
C26 O1 1.250(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 C29 1.537(3) . ?
C28 O2 1.245(3) . ?
C29 F4 1.262(7) . ?
C29 F5 1.345(6) . ?
C29 F6 1.345(6) . ?
C29 F4' 1.240(9) . ?
C29 F5' 1.351(7) . ?
C29 F6' 1.309(6) . ?
C30 F7 1.291(10) . ?
C30 F8 1.324(10) . ?
C30 F9 1.295(9) . ?
C30 C31 1.527(9) . ?
C30' F7' 1.318(10) . ?
C30' F8' 1.304(11) . ?
C30' F9' 1.317(11) . ?
C30' C31 1.537(10) . ?
C31 C32 1.391(4) . ?
C31 O3 1.253(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 C34 1.555(8) . ?
C33 C34' 1.526(11) . ?
C33 O4 1.258(3) . ?
C34 F10 1.294(8) . ?
C34 F11 1.323(9) . ?
C34 F12 1.274(8) . ?
C34' F10' 1.290(11) . ?
C34' F11' 1.271(12) . ?
C34' F12' 1.298(11) . ?
C35 F13 1.287(7) . ?
C35 F14 1.279(6) . ?
C35 F15 1.300(6) . ?
C35 F13' 1.315(9) . ?
C35 F14' 1.284(9) . ?
C35 F15' 1.294(9) . ?
C35 C36 1.542(3) . ?
C36 C37 1.386(3) . ?
C36 O5 1.256(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 C39 1.542(5) . ?
C38 C39' 1.527(14) . ?
C38 O6 1.245(3) . ?
C39 F16 1.307(6) . ?
C39 F17 1.306(5) . ?
C39 F18 1.332(5) . ?
C39' F16' 1.297(14) . ?
C39' F17' 1.296(13) . ?
C39' F18' 1.292(14) . ?
C40 C41 1.530(3) . ?
C40 F19 1.315(3) . ?
C40 F20 1.312(3) . ?
C40 F21 1.315(3) . ?
C41 C42 1.397(3) . ?
C41 O7 1.251(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 C44 1.525(3) . ?
C43 O8 1.258(3) . ?
C44 F22 1.319(3) . ?
C44 F23 1.329(3) . ?
C44 F24 1.331(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.507(4) . ?
C46 C47 1.386(4) . ?
C46 C51 1.384(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.371(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.368(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(4) . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 77.04(6) . . ?
O1 Co1 N1 96.21(7) . . ?
O1 Co1 N2 85.98(6) . . ?
O1 Co1 O2 87.25(6) . . ?
O1 Co1 O3 91.97(7) . . ?
O1 Co1 O4 174.57(6) . . ?
O2 Co1 N1 103.79(6) . . ?
O2 Co1 N2 173.23(6) . . ?
O3 Co1 N1 169.82(6) . . ?
O3 Co1 N2 97.57(6) . . ?
O3 Co1 O2 82.59(6) . . ?
O4 Co1 N1 85.60(6) . . ?
O4 Co1 N2 99.42(6) . . ?
O4 Co1 O2 87.34(6) . . ?
O4 Co1 O3 86.80(7) . . ?
N4 Co2 N3 77.03(6) . . ?
O5 Co2 N3 85.13(6) . . ?
O5 Co2 N4 102.11(7) . . ?
O5 Co2 O6 86.67(6) . . ?
O5 Co2 O7 90.54(6) . . ?
O5 Co2 O8 175.22(6) . . ?
O6 Co2 N3 170.89(6) . . ?
O6 Co2 N4 100.90(7) . . ?
O6 Co2 O7 82.33(7) . . ?
O7 Co2 N3 101.67(6) . . ?
O7 Co2 N4 167.07(7) . . ?
O8 Co2 N3 98.14(6) . . ?
O8 Co2 N4 82.09(6) . . ?
O8 Co2 O6 90.30(6) . . ?
O8 Co2 O7 85.39(6) . . ?
C6 C1 C2 119.73(18) . . ?
N1 C1 C2 117.90(18) . . ?
N1 C1 C6 122.30(18) . . ?
C3 C2 C1 120.02(18) . . ?
N2 C2 C1 117.88(17) . . ?
N2 C2 C3 122.03(17) . . ?
C2 C3 C4 120.18(17) . . ?
N3 C3 C2 121.52(18) . . ?
N3 C3 C4 118.29(17) . . ?
C5 C4 C3 120.02(18) . . ?
N4 C4 C3 117.92(18) . . ?
N4 C4 C5 121.99(18) . . ?
C4 C5 C6 119.80(18) . . ?
N5 C5 C4 122.01(19) . . ?
N5 C5 C6 118.17(18) . . ?
C1 C6 C5 120.06(17) . . ?
N6 C6 C1 121.84(19) . . ?
N6 C6 C5 118.08(19) . . ?
C8 C7 C12 119.3(2) . . ?
N1 C7 C8 120.8(2) . . ?
N1 C7 C12 119.88(19) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.4(2) . . ?
N6 C12 C7 122.54(19) . . ?
N6 C12 C11 118.0(2) . . ?
C14 C13 C18 119.31(18) . . ?
N2 C13 C14 120.26(18) . . ?
N2 C13 C18 120.40(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.05(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 118.69(18) . . ?
N3 C18 C13 120.84(17) . . ?
N3 C18 C17 120.45(18) . . ?
C20 C19 C24 118.7(2) . . ?
N4 C19 C20 121.4(2) . . ?
N4 C19 C24 119.85(19) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.5(2) . . ?
N5 C24 C19 122.2(2) . . ?
N5 C24 C23 118.3(2) . . ?
F1 C25 F2 104.5(8) . . ?
F1 C25 F3 109.0(10) . . ?
F1 C25 C26 113.2(8) . . ?
F2 C25 C26 112.3(8) . . ?
F3 C25 F2 109.5(9) . . ?
F3 C25 C26 108.3(8) . . ?
F1' C25' C26 113.0(9) . . ?
F2' C25' F1' 104.1(10) . . ?
F2' C25' F3' 104.8(10) . . ?
F2' C25' C26 114.8(9) . . ?
F3' C25' F1' 112.3(11) . . ?
F3' C25' C26 107.7(9) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 C25' 114.9(5) . . ?
O1 C26 C25 111.2(4) . . ?
O1 C26 C25' 116.4(5) . . ?
O1 C26 C27 128.7(2) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 117.9(2) . . ?
O2 C28 C27 128.1(2) . . ?
O2 C28 C29 113.8(2) . . ?
F4 C29 C28 114.8(5) . . ?
F4 C29 F5 111.2(6) . . ?
F4 C29 F6 106.2(7) . . ?
F5 C29 C28 111.8(4) . . ?
F5 C29 F6 99.6(5) . . ?
F6 C29 C28 112.2(5) . . ?
F4' C29 C28 113.9(6) . . ?
F4' C29 F5' 106.2(8) . . ?
F4' C29 F6' 116.9(8) . . ?
F5' C29 C28 105.8(5) . . ?
F6' C29 C28 112.4(5) . . ?
F6' C29 F5' 99.8(7) . . ?
F7 C30 F8 105.3(10) . . ?
F7 C30 F9 108.4(10) . . ?
F7 C30 C31 114.4(10) . . ?
F8 C30 C31 111.1(9) . . ?
F9 C30 F8 107.0(11) . . ?
F9 C30 C31 110.2(9) . . ?
F7' C30' C31 118.3(10) . . ?
F8' C30' F7' 107.3(11) . . ?
F8' C30' F9' 107.5(11) . . ?
F8' C30' C31 107.4(10) . . ?
F9' C30' F7' 107.4(12) . . ?
F9' C30' C31 108.5(11) . . ?
C32 C31 C30 123.1(6) . . ?
C32 C31 C30' 114.5(6) . . ?
O3 C31 C30 109.1(6) . . ?
O3 C31 C30' 117.6(6) . . ?
O3 C31 C32 127.7(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.3(4) . . ?
C32 C33 C34' 117.6(5) . . ?
O4 C33 C32 128.5(2) . . ?
O4 C33 C34 114.0(4) . . ?
O4 C33 C34' 113.3(5) . . ?
F10 C34 C33 111.0(6) . . ?
F10 C34 F11 107.2(8) . . ?
F11 C34 C33 110.9(7) . . ?
F12 C34 C33 113.3(6) . . ?
F12 C34 F10 108.4(7) . . ?
F12 C34 F11 105.7(8) . . ?
F10' C34' C33 111.7(10) . . ?
F10' C34' F12' 105.7(11) . . ?
F11' C34' C33 111.9(9) . . ?
F11' C34' F10' 108.4(13) . . ?
F11' C34' F12' 107.3(11) . . ?
F12' C34' C33 111.5(8) . . ?
F13 C35 F15 110.6(6) . . ?
F13 C35 C36 108.1(5) . . ?
F14 C35 F13 107.6(6) . . ?
F14 C35 F15 105.3(6) . . ?
F14 C35 C36 112.3(4) . . ?
F15 C35 C36 112.8(5) . . ?
F13' C35 C36 111.3(7) . . ?
F14' C35 F13' 112.5(10) . . ?
F14' C35 F15' 101.7(8) . . ?
F14' C35 C36 115.2(7) . . ?
F15' C35 F13' 103.3(9) . . ?
F15' C35 C36 111.8(6) . . ?
C37 C36 C35 117.6(2) . . ?
O5 C36 C35 113.4(2) . . ?
O5 C36 C37 129.0(2) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.5(2) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 C39' 113.6(7) . . ?
O6 C38 C37 127.8(2) . . ?
O6 C38 C39 111.9(3) . . ?
O6 C38 C39' 118.5(7) . . ?
F16 C39 C38 109.6(4) . . ?
F16 C39 F18 109.5(5) . . ?
F17 C39 C38 111.5(4) . . ?
F17 C39 F16 107.7(4) . . ?
F17 C39 F18 105.9(4) . . ?
F18 C39 C38 112.5(4) . . ?
F16' C39' C38 108.7(12) . . ?
F17' C39' C38 116.4(12) . . ?
F17' C39' F16' 110.0(15) . . ?
F18' C39' C38 112.0(14) . . ?
F18' C39' F16' 105.0(16) . . ?
F18' C39' F17' 104.2(14) . . ?
F19 C40 C41 110.8(2) . . ?
F20 C40 C41 110.8(2) . . ?
F20 C40 F19 106.8(3) . . ?
F20 C40 F21 107.1(2) . . ?
F21 C40 C41 113.8(2) . . ?
F21 C40 F19 107.2(3) . . ?
C42 C41 C40 118.8(2) . . ?
O7 C41 C40 113.5(2) . . ?
O7 C41 C42 127.7(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.3(2) . . ?
O8 C43 C42 128.3(2) . . ?
O8 C43 C44 112.4(2) . . ?
F22 C44 C43 110.8(2) . . ?
F22 C44 F23 107.0(2) . . ?
F22 C44 F24 107.8(2) . . ?
F23 C44 C43 110.2(2) . . ?
F23 C44 F24 107.0(2) . . ?
F24 C44 C43 113.8(2) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C47 C46 C45 121.6(3) . . ?
C51 C46 C45 121.1(3) . . ?
C51 C46 C47 117.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(3) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.2(2) . . ?
C50 C51 H51 119.4 . . ?
C1 N1 Co1 113.48(13) . . ?
C1 N1 C7 116.82(18) . . ?
C7 N1 Co1 129.65(14) . . ?
C2 N2 Co1 112.72(12) . . ?
C2 N2 C13 117.55(16) . . ?
C13 N2 Co1 129.68(13) . . ?
C3 N3 Co2 112.86(13) . . ?
C3 N3 C18 117.51(16) . . ?
C18 N3 Co2 129.60(13) . . ?
C4 N4 Co2 113.78(13) . . ?
C4 N4 C19 117.07(18) . . ?
C19 N4 Co2 128.86(14) . . ?
C5 N5 C24 116.84(19) . . ?
C6 N6 C12 116.55(19) . . ?
C26 O1 Co1 125.27(15) . . ?
C28 O2 Co1 123.67(15) . . ?
C31 O3 Co1 125.23(16) . . ?
C33 O4 Co1 124.10(16) . . ?
C36 O5 Co2 125.40(15) . . ?
C38 O6 Co2 125.97(15) . . ?
C41 O7 Co2 124.53(14) . . ?
C43 O8 Co2 124.22(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O2 0.95 2.20 3.087(3) 155.0 .
C14 H14 O3 0.95 2.18 2.973(3) 140.0 .
C17 H17 O7 0.95 2.17 3.045(3) 152.3 .
C20 H20 O6 0.95 2.16 3.027(3) 151.1 .
C27 H27 F5' 0.95 2.61 3.521(9) 161.4 2_746

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.2(3) . . . . ?
C1 C2 C3 N3 176.42(17) . . . . ?
C1 C2 N2 Co1 8.4(2) . . . . ?
C1 C2 N2 C13 -173.74(16) . . . . ?
C1 C6 N6 C12 -1.4(3) . . . . ?
C2 C1 C6 C5 3.7(3) . . . . ?
C2 C1 C6 N6 -174.69(18) . . . . ?
C2 C1 N1 Co1 -6.1(2) . . . . ?
C2 C1 N1 C7 176.32(17) . . . . ?
C2 C3 C4 C5 4.2(3) . . . . ?
C2 C3 C4 N4 -178.66(18) . . . . ?
C2 C3 N3 Co2 177.62(14) . . . . ?
C2 C3 N3 C18 -0.7(3) . . . . ?
C3 C2 N2 Co1 -174.47(14) . . . . ?
C3 C2 N2 C13 3.4(3) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C3 C4 C5 N5 176.28(18) . . . . ?
C3 C4 N4 Co2 -0.1(2) . . . . ?
C3 C4 N4 C19 -174.41(18) . . . . ?
C4 C3 N3 Co2 -3.7(2) . . . . ?
C4 C3 N3 C18 177.97(17) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 N6 176.69(18) . . . . ?
C4 C5 N5 C24 -1.4(3) . . . . ?
C5 C4 N4 Co2 177.02(15) . . . . ?
C5 C4 N4 C19 2.7(3) . . . . ?
C5 C6 N6 C12 -179.91(18) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C6 C1 C2 N2 175.47(17) . . . . ?
C6 C1 N1 Co1 176.85(14) . . . . ?
C6 C1 N1 C7 -0.8(3) . . . . ?
C6 C5 N5 C24 177.11(19) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 C12 N6 C6 -0.8(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C8 C7 C12 N6 -178.8(2) . . . . ?
C8 C7 N1 Co1 2.5(3) . . . . ?
C8 C7 N1 C1 179.70(19) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C10 C11 C12 N6 -179.5(2) . . . . ?
C11 C12 N6 C6 178.65(19) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C12 C7 N1 Co1 -178.58(14) . . . . ?
C12 C7 N1 C1 -1.4(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C13 C18 N3 Co2 -178.73(14) . . . . ?
C13 C18 N3 C3 -0.7(3) . . . . ?
C14 C13 C18 C17 3.6(3) . . . . ?
C14 C13 C18 N3 -174.34(19) . . . . ?
C14 C13 N2 Co1 -9.4(3) . . . . ?
C14 C13 N2 C2 173.12(18) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 -2.7(3) . . . . ?
C16 C17 C18 N3 175.3(2) . . . . ?
C17 C18 N3 Co2 3.3(3) . . . . ?
C17 C18 N3 C3 -178.68(19) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C18 C13 N2 Co1 172.68(14) . . . . ?
C18 C13 N2 C2 -4.8(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 C24 N5 C5 1.5(3) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C20 C19 C24 N5 -177.3(2) . . . . ?
C20 C19 N4 Co2 1.8(3) . . . . ?
C20 C19 N4 C4 175.2(2) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C23 C24 N5 177.8(2) . . . . ?
C23 C24 N5 C5 -176.8(2) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
C24 C19 N4 Co2 -175.87(15) . . . . ?
C24 C19 N4 C4 -2.5(3) . . . . ?
C25 C26 C27 C28 168.1(5) . . . . ?
C25 C26 O1 Co1 175.1(4) . . . . ?
F1 C25 C26 C27 -117.7(8) . . . . ?
F1 C25 C26 O1 56.9(9) . . . . ?
F2 C25 C26 C27 0.3(12) . . . . ?
F2 C25 C26 O1 174.9(9) . . . . ?
F3 C25 C26 C27 121.2(10) . . . . ?
F3 C25 C26 O1 -64.2(11) . . . . ?
C25' C26 C27 C28 173.9(6) . . . . ?
C25' C26 O1 Co1 169.7(6) . . . . ?
F1' C25' C26 C27 32.6(13) . . . . ?
F1' C25' C26 O1 -147.9(12) . . . . ?
F2' C25' C26 C27 151.8(11) . . . . ?
F2' C25' C26 O1 -28.7(15) . . . . ?
F3' C25' C26 C27 -91.9(11) . . . . ?
F3' C25' C26 O1 87.5(13) . . . . ?
C26 C27 C28 C29 -174.5(2) . . . . ?
C26 C27 C28 O2 2.0(4) . . . . ?
C27 C26 O1 Co1 -10.9(4) . . . . ?
C27 C28 C29 F4 85.6(9) . . . . ?
C27 C28 C29 F5 -42.2(7) . . . . ?
C27 C28 C29 F6 -153.1(5) . . . . ?
C27 C28 C29 F4' -134.2(10) . . . . ?
C27 C28 C29 F5' 109.6(6) . . . . ?
C27 C28 C29 F6' 1.7(12) . . . . ?
C27 C28 O2 Co1 16.3(4) . . . . ?
C29 C28 O2 Co1 -167.14(16) . . . . ?
C30 C31 C32 C33 -176.3(6) . . . . ?
C30 C31 O3 Co1 -166.3(5) . . . . ?
F7 C30 C31 C32 127.0(10) . . . . ?
F7 C30 C31 O3 -54.4(11) . . . . ?
F8 C30 C31 C32 -113.9(10) . . . . ?
F8 C30 C31 O3 64.7(10) . . . . ?
F9 C30 C31 C32 4.6(14) . . . . ?
F9 C30 C31 O3 -176.8(10) . . . . ?
C30' C31 C32 C33 -169.7(6) . . . . ?
C30' C31 O3 Co1 -172.8(6) . . . . ?
F7' C30' C31 C32 -16.9(14) . . . . ?
F7' C30' C31 O3 167.5(9) . . . . ?
F8' C30' C31 C32 104.6(12) . . . . ?
F8' C30' C31 O3 -71.0(12) . . . . ?
F9' C30' C31 C32 -139.5(15) . . . . ?
F9' C30' C31 O3 44.8(16) . . . . ?
C31 C32 C33 C34 -177.4(4) . . . . ?
C31 C32 C33 C34' 169.1(6) . . . . ?
C31 C32 C33 O4 -1.9(4) . . . . ?
C32 C31 O3 Co1 12.3(3) . . . . ?
C32 C33 C34 F10 -146.5(7) . . . . ?
C32 C33 C34 F11 -27.5(9) . . . . ?
C32 C33 C34 F12 91.3(8) . . . . ?
C32 C33 C34' F10' 29.5(15) . . . . ?
C32 C33 C34' F11' 151.2(10) . . . . ?
C32 C33 C34' F12' -88.6(10) . . . . ?
C32 C33 O4 Co1 -18.4(4) . . . . ?
C34 C33 O4 Co1 157.2(3) . . . . ?
C34' C33 O4 Co1 170.3(5) . . . . ?
C35 C36 C37 C38 177.7(3) . . . . ?
C35 C36 O5 Co2 167.50(18) . . . . ?
F13 C35 C36 C37 113.0(7) . . . . ?
F13 C35 C36 O5 -67.6(7) . . . . ?
F14 C35 C36 C37 -128.4(5) . . . . ?
F14 C35 C36 O5 51.0(5) . . . . ?
F15 C35 C36 C37 -9.6(9) . . . . ?
F15 C35 C36 O5 169.8(8) . . . . ?
F13' C35 C36 C37 -106.4(12) . . . . ?
F13' C35 C36 O5 73.0(12) . . . . ?
F14' C35 C36 C37 23.3(13) . . . . ?
F14' C35 C36 O5 -157.3(12) . . . . ?
F15' C35 C36 C37 138.7(10) . . . . ?
F15' C35 C36 O5 -41.9(10) . . . . ?
C36 C37 C38 C39 -177.3(3) . . . . ?
C36 C37 C38 C39' 178.9(8) . . . . ?
C36 C37 C38 O6 2.0(5) . . . . ?
C37 C36 O5 Co2 -13.2(4) . . . . ?
C37 C38 C39 F16 -114.9(5) . . . . ?
C37 C38 C39 F17 125.9(4) . . . . ?
C37 C38 C39 F18 7.1(7) . . . . ?
C37 C38 C39' F16' 90.8(19) . . . . ?
C37 C38 C39' F17' -34(2) . . . . ?
C37 C38 C39' F18' -153.7(19) . . . . ?
C37 C38 O6 Co2 12.3(4) . . . . ?
C39 C38 O6 Co2 -168.4(3) . . . . ?
C39' C38 O6 Co2 -164.5(8) . . . . ?
C40 C41 C42 C43 -174.5(2) . . . . ?
C40 C41 O7 Co2 -164.82(16) . . . . ?
C41 C42 C43 C44 175.8(2) . . . . ?
C41 C42 C43 O8 -1.3(4) . . . . ?
C42 C41 O7 Co2 15.3(3) . . . . ?
C42 C43 C44 F22 130.4(2) . . . . ?
C42 C43 C44 F23 -111.4(3) . . . . ?
C42 C43 C44 F24 8.8(3) . . . . ?
C42 C43 O8 Co2 -22.9(3) . . . . ?
C44 C43 O8 Co2 159.87(15) . . . . ?
C45 C46 C47 C48 -178.9(3) . . . . ?
C45 C46 C51 C50 179.1(3) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C46 C51 C50 -0.4(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C48 C49 C50 C51 -0.2(4) . . . . ?
C49 C50 C51 C46 0.3(4) . . . . ?
C51 C46 C47 C48 0.6(4) . . . . ?
N1 C1 C2 C3 -178.90(17) . . . . ?
N1 C1 C2 N2 -1.7(3) . . . . ?
N1 C1 C6 C5 -179.22(18) . . . . ?
N1 C1 C6 N6 2.4(3) . . . . ?
N1 C7 C8 C9 176.8(2) . . . . ?
N1 C7 C12 C11 -177.12(19) . . . . ?
N1 C7 C12 N6 2.3(3) . . . . ?
N2 C2 C3 C4 -179.31(17) . . . . ?
N2 C2 C3 N3 -0.7(3) . . . . ?
N2 C13 C14 C15 -179.75(19) . . . . ?
N2 C13 C18 C17 -178.45(19) . . . . ?
N2 C13 C18 N3 3.6(3) . . . . ?
N3 C3 C4 C5 -174.51(18) . . . . ?
N3 C3 C4 N4 2.6(3) . . . . ?
N4 C4 C5 C6 -179.19(18) . . . . ?
N4 C4 C5 N5 -0.8(3) . . . . ?
N4 C19 C20 C21 -178.3(2) . . . . ?
N4 C19 C24 C23 178.7(2) . . . . ?
N4 C19 C24 N5 0.5(3) . . . . ?
N5 C5 C6 C1 179.70(18) . . . . ?
N5 C5 C6 N6 -1.8(3) . . . . ?
O1 C26 C27 C28 -5.4(5) . . . . ?
O2 C28 C29 F4 -91.4(9) . . . . ?
O2 C28 C29 F5 140.9(6) . . . . ?
O2 C28 C29 F6 30.0(5) . . . . ?
O2 C28 C29 F4' 48.8(10) . . . . ?
O2 C28 C29 F5' -67.4(6) . . . . ?
O2 C28 C29 F6' -175.3(11) . . . . ?
O3 C31 C32 C33 5.4(4) . . . . ?
O4 C33 C34 F10 37.4(8) . . . . ?
O4 C33 C34 F11 156.4(6) . . . . ?
O4 C33 C34 F12 -84.9(8) . . . . ?
O4 C33 C34' F10' -158.2(12) . . . . ?
O4 C33 C34' F11' -36.4(13) . . . . ?
O4 C33 C34' F12' 83.7(10) . . . . ?
O5 C36 C37 C38 -1.5(5) . . . . ?
O6 C38 C39 F16 65.7(6) . . . . ?
O6 C38 C39 F17 -53.5(5) . . . . ?
O6 C38 C39 F18 -172.2(5) . . . . ?
O6 C38 C39' F16' -92(2) . . . . ?
O6 C38 C39' F17' 143.2(19) . . . . ?
O6 C38 C39' F18' 23(2) . . . . ?
O7 C41 C42 C43 5.3(4) . . . . ?
O8 C43 C44 F22 -52.1(3) . . . . ?
O8 C43 C44 F23 66.2(3) . . . . ?
O8 C43 C44 F24 -173.7(2) . . . . ?
F19 C40 C41 C42 126.9(3) . . . . ?
F19 C40 C41 O7 -52.9(3) . . . . ?
F20 C40 C41 C42 -114.8(3) . . . . ?
F20 C40 C41 O7 65.4(3) . . . . ?
F21 C40 C41 C42 6.0(4) . . . . ?
F21 C40 C41 O7 -173.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
