# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1481847'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H3C2   ..  H10     ..       1.59 Ang.  
RESPONSE: This contact is between a hydrogen atom on a half-weighted acetonitrile 
molecule, H3C2, and H10, which is bound to the main complex.
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: These reflections were probably wholly or partially blocked by the 
beamstop.
;
# 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         
'2 C27 H22 N4 Cl2, 2 Co 2+, F 1-, 3 B F4 1-, H2 O,  3 C2 H3 N'
_chemical_formula_sum            'C60 H55 B3 Cl4 Co2 F13 N11 O'
_chemical_formula_weight         1485.24

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   23.665(2)
_cell_length_b                   14.6648(13)
_cell_length_c                   18.7222(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.917(3)
_cell_angle_gamma                90
_cell_volume                     6332.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7524
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.0

_exptl_crystal_description       parallelipipes
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43193
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7246
_reflns_number_gt                6364
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

Sir2004.  Burla M.C., Caliandro, R., Camalli M., Carrozzini, B., Cascarano G.L., 
De Caro, L., Giacovazzo C., Polidori G., Spagna R. 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'






_refine_special_details          
;
The Co complex resides around a crystallographic two-fold rotation axis at 
1/2, y, 1/4.  The two-fold rotation axis passes through the bridging fluoride 
ion, F1.  To maintain charge balance in the crystal, there are three Bf4 ions 
per dimeric complex.  In the asymmetric unit, one of the tetrafluoroborate ions 
is given half-weight.  This ion is disordered with a half-weighted molecule of 
acetonitrile.  
The two-fold symmetry of the complex results in the 
disorder of a molecule of water and a molecule of acetonitrile that are 
bound to the Co ion.  By symmetry, the water and acetonitrile molecules are 
half-weighted in the refinement model.
Because this disorder could be the result of imposing two-fold symmetry on 
the complex, a model in the lower symmetry space group, Cc, was considered.  
In Cc, there is no requirement that the water molecule and the acetonitrile 
molecule need be disordered.  The refinement in Cc was reasonable.  Predictably,  
the refinement model in Cc suffered from high 
correlation between parameters that would be related by the two-fold rotation 
axis.  The agreement factors were also reasonable but significantly higher than 
those for the C2/c model.  For the Cc model, R1 = 0.0543, while wR2 = 0.149 
and GOOF = 1.08.  When compared to the C2/c model, where R1 = 0.0452 and 
wR2 = 0.112, with a GOOF = 1.07, the C2/c model is superior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+19.6854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7246
_refine_ls_number_parameters     514
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.73845(9) 0.41088(17) 0.29213(15) 0.0249(5) Uani 1 1 d . U . . .
C2 C 0.72197(10) 0.49756(17) 0.30996(15) 0.0258(5) Uani 1 1 d . U . . .
H2 H 0.6959 0.5325 0.2745 0.031 Uiso 1 1 calc R U . . .
C3 C 0.74358(10) 0.53321(18) 0.37966(15) 0.0294(5) Uani 1 1 d . U . . .
H3 H 0.7326 0.5925 0.3918 0.035 Uiso 1 1 calc R U . . .
C4 C 0.78129(11) 0.4813(2) 0.43107(15) 0.0318(6) Uani 1 1 d . U . . .
C5 C 0.79795(11) 0.3948(2) 0.41463(16) 0.0337(6) Uani 1 1 d . U . . .
H5 H 0.8235 0.3598 0.4507 0.040 Uiso 1 1 calc R U . . .
C6 C 0.77710(10) 0.35968(18) 0.34518(16) 0.0309(6) Uani 1 1 d . U . . .
H6 H 0.7889 0.3008 0.3332 0.037 Uiso 1 1 calc R U . . .
C7 C 0.71782(10) 0.37484(16) 0.21690(15) 0.0254(5) Uani 1 1 d . U . . .
C8 C 0.75815(11) 0.33952(18) 0.17904(17) 0.0328(6) Uani 1 1 d . U . . .
H8 H 0.7977 0.3329 0.2035 0.039 Uiso 1 1 calc R U . . .
C9 C 0.74033(12) 0.3147(2) 0.10699(18) 0.0379(7) Uani 1 1 d . U . . .
H9 H 0.7671 0.2894 0.0814 0.046 Uiso 1 1 calc R U . . .
C10 C 0.68262(12) 0.32691(18) 0.07181(16) 0.0322(6) Uani 1 1 d . U . . .
H10 H 0.6695 0.3139 0.0211 0.039 Uiso 1 1 calc R U . . .
C11 C 0.64466(10) 0.35867(16) 0.11283(14) 0.0244(5) Uani 1 1 d . U . . .
C12 C 0.58267(10) 0.36798(16) 0.07898(14) 0.0235(5) Uani 1 1 d . U . . .
H12 H 0.5696 0.3650 0.0272 0.028 Uiso 1 1 calc R U . . .
C13 C 0.48467(10) 0.38786(17) 0.08398(13) 0.0228(5) Uani 1 1 d . U . . .
H13A H 0.4639 0.3338 0.0966 0.027 Uiso 1 1 calc R U . . .
H13B H 0.4800 0.3889 0.0301 0.027 Uiso 1 1 calc R U . . .
C14 C 0.45791(10) 0.47384(16) 0.10816(14) 0.0219(5) Uani 1 1 d . U . . .
C15 C 0.57333(10) 0.15744(15) 0.14553(13) 0.0217(5) Uani 1 1 d . U . . .
C16 C 0.51389(10) 0.16806(17) 0.13896(15) 0.0263(5) Uani 1 1 d . U . . .
H16 H 0.4996 0.1864 0.1803 0.032 Uiso 1 1 calc R U . . .
C17 C 0.47531(11) 0.15196(18) 0.07231(15) 0.0288(5) Uani 1 1 d . U . . .
H17 H 0.4347 0.1572 0.0683 0.035 Uiso 1 1 calc R U . . .
C18 C 0.49686(11) 0.12824(17) 0.01193(15) 0.0276(5) Uani 1 1 d . U . . .
C19 C 0.55574(11) 0.11951(17) 0.01646(15) 0.0288(5) Uani 1 1 d . U . . .
H19 H 0.5699 0.1046 -0.0257 0.035 Uiso 1 1 calc R U . . .
C20 C 0.59371(11) 0.13285(16) 0.08357(14) 0.0258(5) Uani 1 1 d . U . . .
H20 H 0.6342 0.1252 0.0876 0.031 Uiso 1 1 calc R U . . .
C21 C 0.61451(10) 0.16518(16) 0.21790(13) 0.0219(5) Uani 1 1 d . U . . .
C22 C 0.65358(11) 0.09322(17) 0.24088(15) 0.0273(5) Uani 1 1 d . U . . .
H22 H 0.6551 0.0434 0.2089 0.033 Uiso 1 1 calc R U . . .
C23 C 0.68967(11) 0.09491(18) 0.30965(15) 0.0302(6) Uani 1 1 d . U . . .
H23 H 0.7165 0.0470 0.3255 0.036 Uiso 1 1 calc R U . . .
C24 C 0.68591(10) 0.16824(17) 0.35522(14) 0.0265(5) Uani 1 1 d . U . . .
H24 H 0.7092 0.1705 0.4036 0.032 Uiso 1 1 calc R U . . .
C25 C 0.64751(9) 0.23807(16) 0.32867(13) 0.0207(4) Uani 1 1 d . U . . .
C26 C 0.64325(10) 0.31790(16) 0.37502(13) 0.0205(4) Uani 1 1 d . U . . .
C27 C 0.60685(10) 0.46288(16) 0.39555(13) 0.0210(5) Uani 1 1 d . U . . .
Cl1 Cl 0.80979(3) 0.52657(6) 0.51772(4) 0.04278(18) Uani 1 1 d . U . . .
Cl2 Cl 0.44878(3) 0.10732(5) -0.07175(4) 0.03858(17) Uani 1 1 d . U . . .
Co1 Co 0.58056(2) 0.38183(2) 0.23307(2) 0.01670(9) Uani 1 1 d . U . . .
F1 F 0.5000 0.35710(13) 0.2500 0.0197(4) Uani 1 2 d S TU P B .
F2 F 0.64011(13) 0.70062(13) 0.04729(11) 0.0738(8) Uani 1 1 d . U . . .
F3 F 0.67345(11) 0.64502(16) 0.16267(10) 0.0671(7) Uani 1 1 d . U . . .
F4 F 0.69389(12) 0.5723(2) 0.06610(16) 0.0991(10) Uani 1 1 d . U . . .
F5 F 0.60243(10) 0.57152(15) 0.08049(12) 0.0681(7) Uani 1 1 d . U . . .
B1 B 0.6532(2) 0.6232(3) 0.0892(2) 0.0519(11) Uani 1 1 d . U . . .
F6 F 0.6054(2) 0.8148(3) 0.3430(3) 0.0765(15) Uani 0.5 1 d . U P A 2
F7 F 0.6517(2) 0.6870(3) 0.3830(3) 0.0574(12) Uani 0.5 1 d . U P A 2
F8 F 0.5670(2) 0.7153(4) 0.4101(3) 0.0527(13) Uani 0.5 1 d . U P A 2
F9 F 0.56867(19) 0.6763(3) 0.2970(2) 0.0644(12) Uani 0.5 1 d . U P A 2
B2 B 0.5983(4) 0.7255(5) 0.3565(4) 0.0272(13) Uani 0.5 1 d . U P A 2
N1 N 0.66085(8) 0.38121(13) 0.18451(12) 0.0224(4) Uani 1 1 d . U . . .
N2 N 0.54655(8) 0.38006(13) 0.11904(11) 0.0204(4) Uani 1 1 d . U . . .
N3 N 0.61212(8) 0.23820(13) 0.26066(10) 0.0187(4) Uani 1 1 d . U . . .
N4 N 0.61515(8) 0.38809(13) 0.34667(11) 0.0193(4) Uani 1 1 d . U . . .
N1A N 0.5742(12) 0.5321(16) 0.2304(14) 0.020(3) Uani 0.5 1 d . U P B 1
C1A C 0.5730(2) 0.6054(3) 0.2143(3) 0.0240(10) Uani 0.5 1 d . U P B 1
C2A C 0.5684(2) 0.7008(3) 0.1918(3) 0.0333(12) Uani 0.5 1 d . U P B 1
H2AC H 0.5291 0.7229 0.1903 0.050 Uiso 0.5 1 d R U P B 1
H2AA H 0.5769 0.7070 0.1432 0.050 Uiso 0.5 1 d R U P B 1
H2AB H 0.5964 0.7377 0.2265 0.050 Uiso 0.5 1 d R U P B 1
N1B N 0.4829(3) 0.9623(5) 0.2378(5) 0.068(2) Uani 0.5 1 d . U P C -1
C1B C 0.5455(4) 0.9324(6) 0.2739(6) 0.055(2) Uani 0.5 1 d . U P C -1
C2B C 0.5882(4) 0.9118(5) 0.2961(6) 0.074(3) Uani 0.5 1 d . U P C -1
H2B1 H 0.5932 0.8482 0.2825 0.111 Uiso 0.5 1 calc R U P C -1
H2B2 H 0.5963 0.9171 0.3496 0.111 Uiso 0.5 1 calc R U P C -1
H2B3 H 0.6150 0.9507 0.2769 0.111 Uiso 0.5 1 calc R U P C -1
N1C N 0.5112(3) 0.7141(5) 0.3607(4) 0.0662(18) Uani 0.5 1 d . U P D 1
C2C C 0.5754(4) 0.7081(6) 0.3799(5) 0.0408(18) Uani 0.5 1 d . U P D 1
C3C C 0.6223(3) 0.7073(5) 0.3951(4) 0.0392(14) Uani 0.5 1 d . U P D 1
H3C1 H 0.6375 0.6822 0.3547 0.059 Uiso 0.5 1 calc R U P D 1
H3C2 H 0.6352 0.6694 0.4389 0.059 Uiso 0.5 1 calc R U P D 1
H3C3 H 0.6367 0.7697 0.4055 0.059 Uiso 0.5 1 calc R U P D 1
O1W O 0.5803(9) 0.5229(13) 0.2229(11) 0.022(3) Uani 0.5 1 d . . P B 2
H102 H 0.6218(12) 0.520(2) 0.3808(15) 0.028(7) Uiso 1 1 d . . . . .
H103 H 0.6272(11) 0.4493(18) 0.4459(15) 0.021(7) Uiso 1 1 d . . . . .
H104 H 0.6613(12) 0.3145(19) 0.4255(16) 0.027(7) Uiso 1 1 d . . . . .
H100 H 0.4779(12) 0.4851(19) 0.1558(17) 0.027(7) Uiso 1 1 d . . . . .
H101 H 0.4630(12) 0.523(2) 0.0793(16) 0.029(7) Uiso 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
C1 C2 1.392(3) . ?
C1 C6 1.407(3) . ?
C1 C7 1.481(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 Cl1 1.743(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.352(3) . ?
C7 C8 1.409(3) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 N1 1.352(3) . ?
C11 C12 1.469(3) . ?
C12 N2 1.269(3) . ?
C12 H12 0.9500 . ?
C13 N2 1.469(3) . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C27 1.527(3) 2_655 ?
C14 H100 0.93(3) . ?
C14 H101 0.93(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.400(3) . ?
C15 C21 1.486(3) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 Cl2 1.745(3) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N3 1.346(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 N3 1.359(3) . ?
C25 C26 1.474(3) . ?
C26 N4 1.275(3) . ?
C26 H104 0.95(3) . ?
C27 N4 1.469(3) . ?
C27 C14 1.527(3) 2_655 ?
C27 H102 0.98(3) . ?
C27 H103 0.98(3) . ?
Co1 F1 2.0338(5) . ?
Co1 O1W 2.077(19) . ?
Co1 N4 2.103(2) . ?
Co1 N2 2.107(2) . ?
Co1 N1A 2.21(2) . ?
Co1 N3 2.2558(19) . ?
Co1 N1 2.2823(19) . ?
F1 Co1 2.0338(5) 2_655 ?
F2 B1 1.376(4) . ?
F3 B1 1.388(4) . ?
F4 B1 1.364(6) . ?
F5 B1 1.398(4) . ?
F6 B2 1.351(8) . ?
F7 B2 1.373(8) . ?
F8 B2 1.382(8) . ?
F9 B2 1.380(8) . ?
N1A C1A 1.12(2) . ?
C1A C2A 1.457(7) . ?
C2A N1C 1.930(9) 2_655 ?
C2A H2AC 0.9801 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
N1B C1B 1.548(13) . ?
C1B C2B 1.048(11) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
N1C C2C 1.484(12) . ?
N1C C2A 1.930(9) 2_655 ?
C2C C3C 1.082(11) . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.4(3) . . ?
C2 C1 C7 120.2(2) . . ?
C6 C1 C7 120.3(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 Cl1 119.1(2) . . ?
C3 C4 Cl1 119.5(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N1 C7 C8 121.3(2) . . ?
N1 C7 C1 119.0(2) . . ?
C8 C7 C1 119.6(2) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N1 C11 C10 123.9(2) . . ?
N1 C11 C12 116.1(2) . . ?
C10 C11 C12 120.0(2) . . ?
N2 C12 C11 119.8(2) . . ?
N2 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N2 C13 C14 111.74(19) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C27 112.3(2) . 2_655 ?
C13 C14 H100 106.1(18) . . ?
C27 C14 H100 110.7(18) 2_655 . ?
C13 C14 H101 110.8(18) . . ?
C27 C14 H101 108.4(18) 2_655 . ?
H100 C14 H101 108(2) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C21 121.0(2) . . ?
C20 C15 C21 119.9(2) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 Cl2 119.0(2) . . ?
C17 C18 Cl2 119.5(2) . . ?
C18 C19 C20 118.9(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N3 C21 C22 121.8(2) . . ?
N3 C21 C15 119.8(2) . . ?
C22 C21 C15 118.3(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N3 C25 C24 123.7(2) . . ?
N3 C25 C26 116.2(2) . . ?
C24 C25 C26 120.1(2) . . ?
N4 C26 C25 119.6(2) . . ?
N4 C26 H104 122.4(17) . . ?
C25 C26 H104 118.0(17) . . ?
N4 C27 C14 108.82(18) . 2_655 ?
N4 C27 H102 111.2(17) . . ?
C14 C27 H102 108.6(17) 2_655 . ?
N4 C27 H103 110.1(16) . . ?
C14 C27 H103 109.7(16) 2_655 . ?
H102 C27 H103 108(2) . . ?
F1 Co1 O1W 102.0(6) . . ?
F1 Co1 N4 90.95(5) . . ?
O1W Co1 N4 92.4(6) . . ?
F1 Co1 N2 89.81(5) . . ?
O1W Co1 N2 85.8(6) . . ?
N4 Co1 N2 178.15(8) . . ?
F1 Co1 N1A 96.9(7) . . ?
N4 Co1 N1A 89.3(7) . . ?
N2 Co1 N1A 88.9(7) . . ?
F1 Co1 N3 94.11(7) . . ?
O1W Co1 N3 160.9(6) . . ?
N4 Co1 N3 77.00(7) . . ?
N2 Co1 N3 104.62(7) . . ?
N1A Co1 N3 162.6(7) . . ?
F1 Co1 N1 162.59(6) . . ?
O1W Co1 N1 87.3(6) . . ?
N4 Co1 N1 103.44(7) . . ?
N2 Co1 N1 76.10(7) . . ?
N1A Co1 N1 93.1(7) . . ?
N3 Co1 N1 79.92(7) . . ?
Co1 F1 Co1 159.46(11) 2_655 . ?
F4 B1 F2 110.8(4) . . ?
F4 B1 F3 109.2(3) . . ?
F2 B1 F3 111.0(3) . . ?
F4 B1 F5 108.4(3) . . ?
F2 B1 F5 107.6(3) . . ?
F3 B1 F5 109.8(3) . . ?
F6 B2 F7 108.9(6) . . ?
F6 B2 F9 114.7(7) . . ?
F7 B2 F9 109.7(5) . . ?
F6 B2 F8 110.5(6) . . ?
F7 B2 F8 107.1(6) . . ?
F9 B2 F8 105.7(6) . . ?
C11 N1 C7 117.5(2) . . ?
C11 N1 Co1 108.67(15) . . ?
C7 N1 Co1 131.07(17) . . ?
C12 N2 C13 118.8(2) . . ?
C12 N2 Co1 116.44(17) . . ?
C13 N2 Co1 124.66(15) . . ?
C21 N3 C25 117.22(19) . . ?
C21 N3 Co1 131.49(15) . . ?
C25 N3 Co1 108.60(14) . . ?
C26 N4 C27 118.2(2) . . ?
C26 N4 Co1 115.76(16) . . ?
C27 N4 Co1 125.90(15) . . ?
C1A N1A Co1 165(2) . . ?
N1A C1A C2A 177.2(15) . . ?
C1A C2A N1C 104.2(4) . 2_655 ?
C1A C2A H2AC 109.6 . . ?
N1C C2A H2AC 30.6 2_655 . ?
C1A C2A H2AA 109.9 . . ?
N1C C2A H2AA 84.1 2_655 . ?
H2AC C2A H2AA 109.5 . . ?
C1A C2A H2AB 110.0 . . ?
N1C C2A H2AB 136.0 2_655 . ?
H2AC C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.3 . . ?
C2B C1B N1B 177.5(12) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C2C N1C C2A 161.3(6) . 2_655 ?
C3C C2C N1C 176.9(9) . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(3) . . . . ?
C7 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 Cl1 178.53(18) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
Cl1 C4 C5 C6 -177.7(2) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C7 C1 C6 C5 177.7(2) . . . . ?
C2 C1 C7 N1 -48.1(3) . . . . ?
C6 C1 C7 N1 135.0(2) . . . . ?
C2 C1 C7 C8 128.3(3) . . . . ?
C6 C1 C7 C8 -48.6(3) . . . . ?
N1 C7 C8 C9 3.0(4) . . . . ?
C1 C7 C8 C9 -173.3(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 C11 -4.0(4) . . . . ?
C9 C10 C11 N1 2.2(4) . . . . ?
C9 C10 C11 C12 -176.7(2) . . . . ?
N1 C11 C12 N2 -12.4(3) . . . . ?
C10 C11 C12 N2 166.6(2) . . . . ?
N2 C13 C14 C27 -152.4(2) . . . 2_655 ?
C20 C15 C16 C17 1.8(4) . . . . ?
C21 C15 C16 C17 -173.7(2) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C16 C17 C18 Cl2 179.7(2) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
Cl2 C18 C19 C20 -177.64(19) . . . . ?
C18 C19 C20 C15 -1.9(4) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C21 C15 C20 C19 175.8(2) . . . . ?
C16 C15 C21 N3 -51.0(3) . . . . ?
C20 C15 C21 N3 133.6(2) . . . . ?
C16 C15 C21 C22 126.5(3) . . . . ?
C20 C15 C21 C22 -49.0(3) . . . . ?
N3 C21 C22 C23 1.9(4) . . . . ?
C15 C21 C22 C23 -175.5(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -2.3(4) . . . . ?
C23 C24 C25 N3 1.5(4) . . . . ?
C23 C24 C25 C26 -178.7(2) . . . . ?
N3 C25 C26 N4 -11.5(3) . . . . ?
C24 C25 C26 N4 168.7(2) . . . . ?
C10 C11 N1 C7 2.2(3) . . . . ?
C12 C11 N1 C7 -178.9(2) . . . . ?
C10 C11 N1 Co1 -161.0(2) . . . . ?
C12 C11 N1 Co1 17.9(2) . . . . ?
C8 C7 N1 C11 -4.7(3) . . . . ?
C1 C7 N1 C11 171.6(2) . . . . ?
C8 C7 N1 Co1 153.94(19) . . . . ?
C1 C7 N1 Co1 -29.7(3) . . . . ?
C11 C12 N2 C13 -179.1(2) . . . . ?
C11 C12 N2 Co1 -1.6(3) . . . . ?
C14 C13 N2 C12 -127.2(2) . . . . ?
C14 C13 N2 Co1 55.6(2) . . . . ?
C22 C21 N3 C25 -2.7(3) . . . . ?
C15 C21 N3 C25 174.7(2) . . . . ?
C22 C21 N3 Co1 156.38(18) . . . . ?
C15 C21 N3 Co1 -26.3(3) . . . . ?
C24 C25 N3 C21 1.0(3) . . . . ?
C26 C25 N3 C21 -178.79(19) . . . . ?
C24 C25 N3 Co1 -162.57(19) . . . . ?
C26 C25 N3 Co1 17.6(2) . . . . ?
C25 C26 N4 C27 174.10(19) . . . . ?
C25 C26 N4 Co1 -2.5(3) . . . . ?
C14 C27 N4 C26 -116.8(2) 2_655 . . . ?
C14 C27 N4 Co1 59.4(2) 2_655 . . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.586
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1481848'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-01 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            'C27 H22 B Cl2 Co F5 N4'
_chemical_formula_weight         638.12

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.8605(15)
_cell_length_b                   21.329(2)
_cell_length_c                   8.3041(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2632.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8458
_cell_measurement_theta_min      1.6701
_cell_measurement_theta_max      27.4854

_exptl_crystal_description       parallelipipes
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0700
_exptl_absorpt_coefficient_mu    0.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47148
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_max         27.483
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6026
_reflns_number_gt                5184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
'Palatinus, L. and Chapuis, G. (2007).  Superflip.  J. Appl. Cryst. 40, 786-790.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP SHELXTL/PC, Bruker AXS, Inc.'
_computing_publication_material  'SHELXTL/PC, Bruker AXS, Inc.'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+5.5519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6026
_refine_ls_number_parameters     363
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.3067(5) -0.0592(3) 0.4595(8) 0.0229(14) Uani 1 1 d . U . . .
C2 C 0.2175(4) -0.0413(3) 0.4815(8) 0.0247(14) Uani 1 1 d . U . . .
H20 H 0.1713 -0.0630 0.4305 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3758(4) -0.0282(3) 0.5366(9) 0.0238(14) Uani 1 1 d . U . . .
H1 H 0.4349 -0.0419 0.5251 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1985(4) 0.0094(3) 0.5808(8) 0.0202(15) Uani 1 1 d . U . . .
H13 H 0.1390 0.0204 0.6010 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3563(4) 0.0238(3) 0.6315(8) 0.0219(15) Uani 1 1 d . U . . .
H5 H 0.4027 0.0452 0.6827 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2678(4) 0.0439(3) 0.6504(7) 0.0179(13) Uani 1 1 d . U . . .
C7 C 0.2477(4) 0.1039(3) 0.7317(7) 0.0156(13) Uani 1 1 d . U . . .
C8 C 0.3060(5) 0.1547(3) 0.7109(8) 0.0222(15) Uani 1 1 d . U . . .
H31 H 0.3603 0.1490 0.6571 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2840(5) 0.2127(3) 0.7692(9) 0.0242(15) Uani 1 1 d . U . . .
H22 H 0.3229 0.2465 0.7554 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2028(4) 0.2202(3) 0.8491(8) 0.0210(14) Uani 1 1 d . U . . .
H7 H 0.1846 0.2594 0.8864 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1496(4) 0.1678(3) 0.8714(8) 0.0160(13) Uani 1 1 d . U . . .
C12 C 0.0652(4) 0.1744(3) 0.9608(8) 0.0172(13) Uani 1 1 d . U . . .
H10 H 0.0437 0.2142 0.9856 0.021 Uiso 1 1 calc R U . . .
C13 C -0.0640(4) 0.1370(3) 1.0928(8) 0.0166(13) Uani 1 1 d . U . . .
H12A H -0.0567 0.1724 1.1650 0.020 Uiso 1 1 calc R U . . .
H12B H -0.0780 0.1003 1.1573 0.020 Uiso 1 1 calc R U . . .
C14 C -0.1412(4) 0.1499(3) 0.9779(8) 0.0177(13) Uani 1 1 d . U . . .
H4A H -0.1294 0.1888 0.9212 0.021 Uiso 1 1 calc R U . . .
H4B H -0.1960 0.1554 1.0397 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0213(5) 0.1998(3) 1.5005(9) 0.0296(17) Uani 1 1 d . U . . .
C16 C 0.0899(6) 0.2355(3) 1.4355(8) 0.0341(17) Uani 1 1 d . U . . .
H23 H 0.0918 0.2786 1.4515 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0156(4) 0.1364(3) 1.4734(9) 0.0244(15) Uani 1 1 d . U . . .
H15 H -0.0309 0.1131 1.5184 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1555(5) 0.2058(3) 1.3466(9) 0.0279(16) Uani 1 1 d . U . . .
H21 H 0.2029 0.2292 1.3051 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0801(5) 0.1075(3) 1.3782(8) 0.0220(14) Uani 1 1 d . U . . .
H3 H 0.0749 0.0650 1.3548 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1525(4) 0.1413(3) 1.3173(8) 0.0203(14) Uani 1 1 d . U . . .
C21 C 0.2264(4) 0.1086(3) 1.2339(8) 0.0160(13) Uani 1 1 d . U . . .
C22 C 0.3154(4) 0.1273(3) 1.2646(8) 0.0220(15) Uani 1 1 d . U . . .
H32 H 0.3266 0.1624 1.3278 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3866(5) 0.0933(3) 1.2008(9) 0.0273(17) Uani 1 1 d . U . . .
H33 H 0.4458 0.1059 1.2178 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3672(4) 0.0402(3) 1.1110(8) 0.0220(14) Uani 1 1 d . U . . .
H11 H 0.4131 0.0150 1.0709 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2785(4) 0.0256(3) 1.0827(7) 0.0156(13) Uani 1 1 d . U . . .
C26 C 0.2549(4) -0.0298(3) 0.9872(8) 0.0165(13) Uani 1 1 d . U . . .
H34 H 0.2992 -0.0590 0.9616 0.020 Uiso 1 1 calc R U . . .
C27 C 0.1557(4) -0.0979(3) 0.8552(8) 0.0171(14) Uani 1 1 d . U . . .
H17A H 0.2057 -0.1086 0.7853 0.021 Uiso 1 1 calc R U . . .
H17B H 0.1023 -0.0933 0.7891 0.021 Uiso 1 1 calc R U . . .
B1 B 0.5470(5) 0.1447(4) 0.8703(11) 0.0229(17) Uani 1 1 d . U . . .
N1 N 0.1702(3) 0.1096(2) 0.8170(6) 0.0138(11) Uani 1 1 d . U . . .
N2 N 0.0209(3) 0.1262(2) 1.0048(6) 0.0133(11) Uani 1 1 d . U . . .
N3 N 0.2081(3) 0.0601(2) 1.1376(6) 0.0134(11) Uani 1 1 d . U . . .
N4 N 0.1748(3) -0.0385(2) 0.9389(6) 0.0147(10) Uani 1 1 d . U . . .
F1 F 0.0000 0.0000 1.1334(6) 0.0135(11) Uani 1 2 d S TU P . .
F2 F 0.0000 0.0000 0.8130(6) 0.0141(11) Uani 1 2 d S TU P . .
F3 F 0.5406(3) 0.08612(18) 0.9416(6) 0.0369(11) Uani 1 1 d . U . . .
F4 F 0.5205(3) 0.1393(2) 0.7099(6) 0.0375(11) Uani 1 1 d . U . . .
F5 F 0.6358(3) 0.1660(2) 0.8772(6) 0.0365(11) Uani 1 1 d . U . . .
F6 F 0.4909(3) 0.18722(18) 0.9458(6) 0.0384(11) Uani 1 1 d . U . . .
Cl1 Cl 0.33099(13) -0.12190(8) 0.3319(2) 0.0334(5) Uani 1 1 d . U . . .
Cl2 Cl -0.06061(17) 0.23646(11) 1.6166(3) 0.0529(7) Uani 1 1 d . U . . .
Co1 Co 0.08832(5) 0.03917(4) 0.97274(10) 0.01342(19) Uani 1 1 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
C1 C3 1.379(9) . ?
C1 C2 1.391(9) . ?
C1 Cl1 1.744(7) . ?
C2 C4 1.390(9) . ?
C2 H20 0.9300 . ?
C3 C5 1.391(9) . ?
C3 H1 0.9300 . ?
C4 C6 1.392(9) . ?
C4 H13 0.9300 . ?
C5 C6 1.392(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.478(9) . ?
C7 N1 1.358(8) . ?
C7 C8 1.398(9) . ?
C8 C9 1.368(9) . ?
C8 H31 0.9300 . ?
C9 C10 1.387(9) . ?
C9 H22 0.9300 . ?
C10 C11 1.382(9) . ?
C10 H7 0.9300 . ?
C11 N1 1.356(8) . ?
C11 C12 1.464(9) . ?
C12 N2 1.274(7) . ?
C12 H10 0.9300 . ?
C13 N2 1.475(7) . ?
C13 C14 1.518(8) . ?
C13 H12A 0.9700 . ?
C13 H12B 0.9700 . ?
C14 C27 1.521(9) 2 ?
C14 H4A 0.9700 . ?
C14 H4B 0.9700 . ?
C15 C17 1.374(9) . ?
C15 C16 1.382(11) . ?
C15 Cl2 1.738(7) . ?
C16 C18 1.377(10) . ?
C16 H23 0.9300 . ?
C17 C19 1.387(9) . ?
C17 H15 0.9300 . ?
C18 C20 1.397(9) . ?
C18 H21 0.9300 . ?
C19 C20 1.390(9) . ?
C19 H3 0.9300 . ?
C20 C21 1.474(9) . ?
C21 N3 1.335(8) . ?
C21 C22 1.405(9) . ?
C22 C23 1.387(10) . ?
C22 H32 0.9300 . ?
C23 C24 1.387(10) . ?
C23 H33 0.9300 . ?
C24 C25 1.375(9) . ?
C24 H11 0.9300 . ?
C25 N3 1.357(8) . ?
C25 C26 1.467(8) . ?
C26 N4 1.270(7) . ?
C26 H34 0.9300 . ?
C27 N4 1.472(8) . ?
C27 C14 1.521(9) 2 ?
C27 H17A 0.9700 . ?
C27 H17B 0.9700 . ?
B1 F6 1.383(9) . ?
B1 F3 1.386(9) . ?
B1 F4 1.394(10) 1 ?
B1 F4 1.394(10) . ?
B1 F5 1.396(8) . ?
N1 Co1 2.326(5) . ?
N2 Co1 2.127(5) . ?
N3 Co1 2.289(5) . ?
N4 Co1 2.116(5) . ?
F1 Co1 2.049(3) 2 ?
F1 Co1 2.049(3) . ?
F2 Co1 2.044(3) 2 ?
F2 Co1 2.045(3) . ?
F4 F4 0.000(9) 1 ?

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
C3 C1 C2 121.1(6) . . ?
C3 C1 Cl1 119.7(5) . . ?
C2 C1 Cl1 119.2(5) . . ?
C4 C2 C1 119.0(6) . . ?
C4 C2 H20 120.5 . . ?
C1 C2 H20 120.5 . . ?
C1 C3 C5 119.3(6) . . ?
C1 C3 H1 120.3 . . ?
C5 C3 H1 120.3 . . ?
C2 C4 C6 120.5(6) . . ?
C2 C4 H13 119.7 . . ?
C6 C4 H13 119.7 . . ?
C3 C5 C6 120.4(6) . . ?
C3 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C6 C5 119.3(6) . . ?
C4 C6 C7 119.9(6) . . ?
C5 C6 C7 120.6(6) . . ?
N1 C7 C8 121.5(6) . . ?
N1 C7 C6 119.2(5) . . ?
C8 C7 C6 119.3(6) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H31 119.7 . . ?
C7 C8 H31 119.7 . . ?
C8 C9 C10 118.8(6) . . ?
C8 C9 H22 120.6 . . ?
C10 C9 H22 120.6 . . ?
C11 C10 C9 117.9(6) . . ?
C11 C10 H7 121.1 . . ?
C9 C10 H7 121.1 . . ?
N1 C11 C10 124.6(6) . . ?
N1 C11 C12 116.8(5) . . ?
C10 C11 C12 118.7(6) . . ?
N2 C12 C11 120.7(5) . . ?
N2 C12 H10 119.7 . . ?
C11 C12 H10 119.7 . . ?
N2 C13 C14 111.3(5) . . ?
N2 C13 H12A 109.4 . . ?
C14 C13 H12A 109.4 . . ?
N2 C13 H12B 109.4 . . ?
C14 C13 H12B 109.4 . . ?
H12A C13 H12B 108.0 . . ?
C13 C14 C27 113.3(5) . 2 ?
C13 C14 H4A 108.9 . . ?
C27 C14 H4A 108.9 2 . ?
C13 C14 H4B 108.9 . . ?
C27 C14 H4B 108.9 2 . ?
H4A C14 H4B 107.7 . . ?
C17 C15 C16 121.5(7) . . ?
C17 C15 Cl2 119.4(6) . . ?
C16 C15 Cl2 119.1(6) . . ?
C18 C16 C15 118.6(7) . . ?
C18 C16 H23 120.7 . . ?
C15 C16 H23 120.7 . . ?
C15 C17 C19 119.2(7) . . ?
C15 C17 H15 120.4 . . ?
C19 C17 H15 120.4 . . ?
C16 C18 C20 121.6(7) . . ?
C16 C18 H21 119.2 . . ?
C20 C18 H21 119.2 . . ?
C17 C19 C20 120.8(6) . . ?
C17 C19 H3 119.6 . . ?
C20 C19 H3 119.6 . . ?
C19 C20 C18 118.1(6) . . ?
C19 C20 C21 120.1(6) . . ?
C18 C20 C21 121.6(6) . . ?
N3 C21 C22 121.4(6) . . ?
N3 C21 C20 119.8(5) . . ?
C22 C21 C20 118.8(6) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H32 120.0 . . ?
C21 C22 H32 120.0 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 H33 120.9 . . ?
C22 C23 H33 120.9 . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H11 120.8 . . ?
C23 C24 H11 120.8 . . ?
N3 C25 C24 124.1(6) . . ?
N3 C25 C26 115.7(5) . . ?
C24 C25 C26 120.2(6) . . ?
N4 C26 C25 120.8(5) . . ?
N4 C26 H34 119.6 . . ?
C25 C26 H34 119.6 . . ?
N4 C27 C14 109.8(5) . 2 ?
N4 C27 H17A 109.7 . . ?
C14 C27 H17A 109.7 2 . ?
N4 C27 H17B 109.7 . . ?
C14 C27 H17B 109.7 2 . ?
H17A C27 H17B 108.2 . . ?
F6 B1 F3 110.9(6) . . ?
F6 B1 F4 108.5(6) . 1 ?
F3 B1 F4 108.3(6) . 1 ?
F6 B1 F4 108.5(6) . . ?
F3 B1 F4 108.3(6) . . ?
F4 B1 F4 0.0(5) 1 . ?
F6 B1 F5 109.8(6) . . ?
F3 B1 F5 109.9(6) . . ?
F4 B1 F5 109.5(6) 1 . ?
F4 B1 F5 109.5(6) . . ?
C11 N1 C7 116.5(5) . . ?
C11 N1 Co1 106.7(4) . . ?
C7 N1 Co1 132.6(4) . . ?
C12 N2 C13 117.3(5) . . ?
C12 N2 Co1 115.1(4) . . ?
C13 N2 Co1 126.9(4) . . ?
C21 N3 C25 117.6(5) . . ?
C21 N3 Co1 131.9(4) . . ?
C25 N3 Co1 107.0(4) . . ?
C26 N4 C27 117.1(5) . . ?
C26 N4 Co1 114.4(4) . . ?
C27 N4 Co1 128.3(4) . . ?
Co1 F1 Co1 98.8(2) 2 . ?
Co1 F2 Co1 99.1(2) 2 . ?
F4 F4 B1 0(10) 1 . ?
F2 Co1 F1 81.06(15) . . ?
F2 Co1 N4 89.06(14) . . ?
F1 Co1 N4 98.98(13) . . ?
F2 Co1 N2 97.78(13) . . ?
F1 Co1 N2 88.43(13) . . ?
N4 Co1 N2 170.65(18) . . ?
F2 Co1 N3 165.18(13) . . ?
F1 Co1 N3 100.84(17) . . ?
N4 Co1 N3 76.12(19) . . ?
N2 Co1 N3 96.96(18) . . ?
F2 Co1 N1 103.83(17) . . ?
F1 Co1 N1 163.79(13) . . ?
N4 Co1 N1 96.57(18) . . ?
N2 Co1 N1 75.66(17) . . ?
N3 Co1 N1 78.46(18) . . ?

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
C3 C1 C2 C4 1.1(10) . . . . ?
Cl1 C1 C2 C4 -178.7(5) . . . . ?
C2 C1 C3 C5 -3.2(10) . . . . ?
Cl1 C1 C3 C5 176.6(5) . . . . ?
C1 C2 C4 C6 3.4(10) . . . . ?
C1 C3 C5 C6 0.8(10) . . . . ?
C2 C4 C6 C5 -5.8(10) . . . . ?
C2 C4 C6 C7 169.2(6) . . . . ?
C3 C5 C6 C4 3.6(10) . . . . ?
C3 C5 C6 C7 -171.3(6) . . . . ?
C4 C6 C7 N1 36.8(9) . . . . ?
C5 C6 C7 N1 -148.3(6) . . . . ?
C4 C6 C7 C8 -139.4(7) . . . . ?
C5 C6 C7 C8 35.5(9) . . . . ?
N1 C7 C8 C9 -3.6(10) . . . . ?
C6 C7 C8 C9 172.5(6) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C11 2.6(10) . . . . ?
C9 C10 C11 N1 -1.8(10) . . . . ?
C9 C10 C11 C12 177.7(6) . . . . ?
N1 C11 C12 N2 10.0(9) . . . . ?
C10 C11 C12 N2 -169.5(6) . . . . ?
N2 C13 C14 C27 56.9(7) . . . 2 ?
C17 C15 C16 C18 -2.4(11) . . . . ?
Cl2 C15 C16 C18 178.6(6) . . . . ?
C16 C15 C17 C19 -0.2(11) . . . . ?
Cl2 C15 C17 C19 178.8(5) . . . . ?
C15 C16 C18 C20 1.9(11) . . . . ?
C15 C17 C19 C20 3.4(10) . . . . ?
C17 C19 C20 C18 -3.8(10) . . . . ?
C17 C19 C20 C21 172.2(6) . . . . ?
C16 C18 C20 C19 1.1(10) . . . . ?
C16 C18 C20 C21 -174.8(7) . . . . ?
C19 C20 C21 N3 38.2(9) . . . . ?
C18 C20 C21 N3 -146.0(6) . . . . ?
C19 C20 C21 C22 -138.5(7) . . . . ?
C18 C20 C21 C22 37.3(9) . . . . ?
N3 C21 C22 C23 -3.2(10) . . . . ?
C20 C21 C22 C23 173.5(6) . . . . ?
C21 C22 C23 C24 -1.8(10) . . . . ?
C22 C23 C24 C25 3.3(10) . . . . ?
C23 C24 C25 N3 -0.1(10) . . . . ?
C23 C24 C25 C26 179.5(6) . . . . ?
N3 C25 C26 N4 10.7(9) . . . . ?
C24 C25 C26 N4 -168.9(6) . . . . ?
C10 C11 N1 C7 -1.6(9) . . . . ?
C12 C11 N1 C7 178.8(5) . . . . ?
C10 C11 N1 Co1 158.4(6) . . . . ?
C12 C11 N1 Co1 -21.2(6) . . . . ?
C8 C7 N1 C11 4.3(9) . . . . ?
C6 C7 N1 C11 -171.8(6) . . . . ?
C8 C7 N1 Co1 -149.3(5) . . . . ?
C6 C7 N1 Co1 34.6(8) . . . . ?
C11 C12 N2 C13 -179.4(5) . . . . ?
C11 C12 N2 Co1 9.4(8) . . . . ?
C14 C13 N2 C12 82.9(6) . . . . ?
C14 C13 N2 Co1 -107.0(5) . . . . ?
C22 C21 N3 C25 6.3(9) . . . . ?
C20 C21 N3 C25 -170.3(6) . . . . ?
C22 C21 N3 Co1 -149.6(5) . . . . ?
C20 C21 N3 Co1 33.8(9) . . . . ?
C24 C25 N3 C21 -4.7(9) . . . . ?
C26 C25 N3 C21 175.7(5) . . . . ?
C24 C25 N3 Co1 156.7(5) . . . . ?
C26 C25 N3 Co1 -22.9(6) . . . . ?
C25 C26 N4 C27 -175.1(5) . . . . ?
C25 C26 N4 Co1 10.0(7) . . . . ?
C14 C27 N4 C26 81.3(7) 2 . . . ?
C14 C27 N4 Co1 -104.6(5) 2 . . . ?
F6 B1 F4 F4 0.0(7) . . . 1 ?
F3 B1 F4 F4 0.0(6) . . . 1 ?
F5 B1 F4 F4 0.0(7) . . . 1 ?

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 H31 F4 0.93 2.43 3.204(8) 140.7 1
C10 H7 F5 0.93 2.63 3.471(8) 150.7 3_457
C22 H32 Cl2 0.93 2.77 3.580(7) 146.1 3_558
C24 H11 F3 0.93 2.51 3.333(8) 148.4 2_655
C16 H23 F4 0.93 2.45 3.108(8) 128.1 3_457

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1481849'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT306_3                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: The hydrogen atoms on the water molecule could not be located in 
a difference electron density map and were omitted from the refinement 
model.
;
# 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            'C51 H59 B4 Co2 F16 N15 O'
_chemical_formula_weight         1363.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'I m'
_space_group_name_Hall           'I -2y'

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

_cell_length_a                   10.700(2)
_cell_length_b                   16.893(4)
_cell_length_c                   17.361(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.845(6)
_cell_angle_gamma                90
_cell_volume                     3100.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    865
_cell_measurement_theta_min      2.4341
_cell_measurement_theta_max      29.2734

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23211
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7005
_reflns_number_gt                5720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.943

_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)+(0.0340P)²+7.4434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     487
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.033
_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
C100 C 0.7898(6) 0.3287(4) 0.0776(4) 0.0307(14) Uani 1 1 d . U . . .
H100 H 0.7262 0.3453 0.1067 0.037 Uiso 1 1 calc R U . . .
C101 C 0.8014(6) 0.3684(4) 0.0089(4) 0.0372(16) Uani 1 1 d . U . . .
H101 H 0.7466 0.4112 -0.0083 0.045 Uiso 1 1 calc R U . . .
C102 C 0.8938(6) 0.3448(4) -0.0343(4) 0.0370(16) Uani 1 1 d . U . . .
H102 H 0.9032 0.3711 -0.0815 0.044 Uiso 1 1 calc R U . . .
C103 C 0.9731(6) 0.2814(4) -0.0069(4) 0.0306(14) Uani 1 1 d . U . . .
H103 H 1.0374 0.2638 -0.0350 0.037 Uiso 1 1 calc R U . . .
C104 C 0.9552(5) 0.2451(3) 0.0624(3) 0.0230(12) Uani 1 1 d . U . . .
C105 C 1.0344(5) 0.1779(3) 0.0955(3) 0.0224(12) Uani 1 1 d . U . . .
H105 H 1.1028 0.1601 0.0710 0.027 Uiso 1 1 calc R U . . .
C106 C 1.0924(5) 0.0761(3) 0.1875(4) 0.0244(13) Uani 1 1 d . U . . .
H10A H 1.1011 0.0739 0.2451 0.029 Uiso 1 1 calc R U . . .
H10B H 1.1777 0.0826 0.1729 0.029 Uiso 1 1 calc R U . . .
C107 C 1.0314(7) 0.0000 0.1520(5) 0.0198(16) Uani 1 2 d S TU P . .
H10C H 1.0354 0.0000 0.0954 0.024 Uiso 1 2 calc R U P . .
H10D H 0.9410 0.0000 0.1583 0.024 Uiso 1 2 calc R U P . .
C120 C 1.0373(5) 0.2510(4) 0.3535(3) 0.0232(12) Uani 1 1 d . U . . .
C121 C 1.1167(6) 0.2950(4) 0.4075(4) 0.0341(15) Uani 1 1 d . U . . .
H121 H 1.1272 0.2816 0.4613 0.041 Uiso 1 1 calc R U . . .
C122 C 1.1803(7) 0.3584(5) 0.3826(4) 0.0443(18) Uani 1 1 d . U . . .
H122 H 1.2366 0.3889 0.4185 0.053 Uiso 1 1 calc R U . . .
C123 C 1.1606(6) 0.3769(4) 0.3041(4) 0.0379(16) Uani 1 1 d . U . . .
H123 H 1.2043 0.4199 0.2852 0.045 Uiso 1 1 calc R U . . .
C124 C 1.0764(6) 0.3321(4) 0.2532(4) 0.0318(15) Uani 1 1 d . U . . .
H124 H 1.0619 0.3458 0.1996 0.038 Uiso 1 1 calc R U . . .
C125 C 0.9688(5) 0.1820(3) 0.3755(4) 0.0244(13) Uani 1 1 d . U . . .
H125 H 0.9802 0.1650 0.4283 0.029 Uiso 1 1 calc R U . . .
C126 C 0.8278(6) 0.0753(3) 0.3498(4) 0.0240(12) Uani 1 1 d . U . . .
H12A H 0.7400 0.0730 0.3218 0.029 Uiso 1 1 calc R U . . .
H12B H 0.8244 0.0798 0.4063 0.029 Uiso 1 1 calc R U . . .
C140 C 0.7337(6) 0.3291(4) 0.3033(4) 0.0326(15) Uani 1 1 d . U . . .
H140 H 0.8157 0.3506 0.3190 0.039 Uiso 1 1 calc R U . . .
C141 C 0.6316(6) 0.3627(4) 0.3332(4) 0.0402(17) Uani 1 1 d . U . . .
H141 H 0.6440 0.4064 0.3679 0.048 Uiso 1 1 calc R U . . .
C142 C 0.5124(7) 0.3309(4) 0.3112(4) 0.0369(16) Uani 1 1 d . U . . .
H142 H 0.4415 0.3520 0.3311 0.044 Uiso 1 1 calc R U . . .
C143 C 0.4978(6) 0.2674(4) 0.2594(4) 0.0306(14) Uani 1 1 d . U . . .
H143 H 0.4166 0.2450 0.2431 0.037 Uiso 1 1 calc R U . . .
C145 C 0.6029(5) 0.2374(3) 0.2320(3) 0.0228(12) Uani 1 1 d . U . . .
C146 C 0.5954(5) 0.1720(3) 0.1770(3) 0.0214(12) Uani 1 1 d . U . . .
H146 H 0.5155 0.1507 0.1554 0.026 Uiso 1 1 calc R U . . .
C147 C 0.6852(5) 0.0757(3) 0.1026(3) 0.0211(12) Uani 1 1 d . U . . .
H14A H 0.7595 0.0737 0.0750 0.025 Uiso 1 1 calc R U . . .
H14B H 0.6081 0.0815 0.0635 0.025 Uiso 1 1 calc R U . . .
C150 C 0.6777(7) 0.0000 0.1501(5) 0.0198(16) Uani 1 2 d S TU P . .
H15A H 0.5972 0.0000 0.1715 0.024 Uiso 1 2 calc R U P . .
H15B H 0.7477 0.0000 0.1945 0.024 Uiso 1 2 calc R U P . .
C160 C 0.8988(7) 0.0000 0.3338(5) 0.0197(16) Uani 1 2 d S TU P . .
H16A H 0.9828 0.0000 0.3669 0.024 Uiso 1 2 calc R U P . .
H16B H 0.9123 0.0000 0.2786 0.024 Uiso 1 2 calc R U P . .
N1 N 0.8643(4) 0.2679(3) 0.1046(3) 0.0200(10) Uani 1 1 d . U . . .
N2 N 1.0102(4) 0.1439(3) 0.1574(3) 0.0203(10) Uani 1 1 d . U . . .
N5 N 1.0151(4) 0.2704(3) 0.2770(3) 0.0228(11) Uani 1 1 d . U . . .
N6 N 0.8930(4) 0.1442(3) 0.3235(3) 0.0207(10) Uani 1 1 d . U . . .
N7 N 0.7209(4) 0.2681(3) 0.2535(3) 0.0203(10) Uani 1 1 d . U . . .
N8 N 0.6968(4) 0.1431(3) 0.1577(3) 0.0194(10) Uani 1 1 d . U . . .
N20 N 0.0495(9) 0.0000 0.5228(6) 0.052(2) Uani 1 2 d S TU P . .
C200 C 0.0182(10) 0.0000 0.5816(7) 0.043(2) Uani 1 2 d S TU P . .
C201 C -0.0254(17) 0.0000 0.6570(8) 0.089(5) Uani 1 2 d S TU P . .
H20A H 0.0234 -0.0370 0.6913 0.133 Uiso 0.5 1 d R U P . .
H20B H -0.1130 -0.0150 0.6501 0.133 Uiso 0.5 1 d R U P . .
H20C H -0.0160 0.0521 0.6794 0.133 Uiso 0.5 1 d R U P . .
N21 N 0.4010(12) 0.0000 0.8972(7) 0.073(3) Uani 1 2 d DS TU P . .
C202 C 0.3720(10) 0.0000 0.9565(6) 0.048(3) Uani 1 2 d DS TU P . .
C203 C 0.3269(12) 0.0000 1.0308(6) 0.066(4) Uani 1 2 d DS TU P . .
H20D H 0.2487 0.0288 1.0263 0.099 Uiso 0.5 1 d R U P . .
H20E H 0.3885 0.0248 1.0693 0.099 Uiso 0.5 1 d R U P . .
H20F H 0.3134 -0.0535 1.0462 0.099 Uiso 0.5 1 d R U P . .
F1 F 0.4644(4) 0.2910(3) 0.0621(2) 0.0524(12) Uani 1 1 d . U . . .
F2 F 0.3193(5) 0.2009(4) 0.0809(5) 0.127(3) Uani 1 1 d . U . . .
F3 F 0.2785(7) 0.3211(6) 0.1042(5) 0.129(3) Uani 1 1 d . U . . .
F4 F 0.2744(4) 0.2859(4) -0.0186(3) 0.0825(19) Uani 1 1 d . U . . .
B1 B 0.3369(7) 0.2744(5) 0.0553(5) 0.0397(19) Uani 1 1 d . U . . .
F5 F 0.3197(5) 0.0000 0.3332(3) 0.0398(13) Uani 1 2 d S TU P . .
F6 F 0.3865(6) 0.0000 0.2136(4) 0.074(2) Uani 1 2 d S TU P . .
F7 F 0.4981(6) 0.0647(4) 0.3119(4) 0.105(2) Uani 1 1 d . U . . .
B2 B 0.4215(9) 0.0000 0.2912(6) 0.025(2) Uani 1 2 d S TU P . .
F8 F 0.4026(12) 0.498(2) 0.3582(5) 0.026(5) Uani 0.35 1 d D U P A -1
F9 F 0.5271(15) 0.5564(9) 0.4616(14) 0.038(5) Uani 0.35 1 d D U P A -1
F10 F 0.3332(8) 0.5085(16) 0.4762(5) 0.026(3) Uani 0.35 1 d D U P A -1
F11 F 0.4919(16) 0.4227(9) 0.4618(15) 0.032(5) Uani 0.35 1 d D U P A -1
B3 B 0.4386(9) 0.4964(12) 0.4391(6) 0.023(3) Uani 0.35 1 d D U P A -1
F8A F 0.402(3) 0.499(3) 0.3621(11) 0.031(12) Uani 0.15 1 d D U P B -2
F9A F 0.436(3) 0.5820(19) 0.467(2) 0.030(7) Uani 0.15 1 d D U P B -2
F10A F 0.394(3) 0.448(2) 0.4837(16) 0.040(6) Uani 0.15 1 d D U P B -2
F11A F 0.5777(17) 0.4867(14) 0.4545(12) 0.026(3) Uani 0.15 1 d D U P B -2
B3A B 0.4491(18) 0.5049(19) 0.4412(13) 0.024(6) Uani 0.15 1 d D U P B -2
N1D N 0.5432(11) 0.0000 0.6359(6) 0.066(3) Uani 1 2 d DS TU P . .
C2D C 0.5908(10) 0.0000 0.5824(6) 0.046(3) Uani 1 2 d DS TU P . .
C3D C 0.6514(13) 0.0000 0.5134(7) 0.067(4) Uani 1 2 d DS TU P . .
H3D1 H 0.7088 -0.0454 0.5151 0.101 Uiso 0.5 1 d R U P . .
H3D2 H 0.6994 0.0491 0.5114 0.101 Uiso 0.5 1 d R U P . .
H3D3 H 0.5868 0.0000 0.4669 0.101 Uiso 1 2 d R U P . .
Co1 Co 0.86692(6) 0.20133(4) 0.21056(5) 0.01919(17) Uani 1 1 d . U . . .
O1W O 0.3195(10) 0.0000 0.7210(6) 0.093(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C100 N1 1.339(8) . ?
C100 C101 1.391(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.389(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.404(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(8) . ?
C103 H103 0.9500 . ?
C104 N1 1.361(7) . ?
C104 C105 1.479(8) . ?
C105 N2 1.279(7) . ?
C105 H105 0.9500 . ?
C106 N2 1.489(7) . ?
C106 C107 1.529(7) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C106 1.529(7) 2 ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C120 N5 1.352(8) . ?
C120 C121 1.382(9) . ?
C120 C125 1.459(8) . ?
C121 C122 1.374(10) . ?
C121 H121 0.9500 . ?
C122 C123 1.382(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(9) . ?
C123 H123 0.9500 . ?
C124 N5 1.329(8) . ?
C124 H124 0.9500 . ?
C125 N6 1.286(7) . ?
C125 H125 0.9500 . ?
C126 N6 1.465(7) . ?
C126 C160 1.528(7) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C140 N7 1.338(7) . ?
C140 C141 1.399(9) . ?
C140 H140 0.9500 . ?
C141 C142 1.382(10) . ?
C141 H141 0.9500 . ?
C142 C143 1.394(9) . ?
C142 H142 0.9500 . ?
C143 C145 1.382(8) . ?
C143 H143 0.9500 . ?
C145 N7 1.363(7) . ?
C145 C146 1.456(8) . ?
C146 N8 1.279(7) . ?
C146 H146 0.9500 . ?
C147 N8 1.480(7) . ?
C147 C150 1.529(7) . ?
C147 H14A 0.9900 . ?
C147 H14B 0.9900 . ?
C150 C147 1.529(7) 2 ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C160 C126 1.528(7) 2 ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
N1 Co1 2.154(5) . ?
N2 Co1 2.140(5) . ?
N5 Co1 2.156(5) . ?
N6 Co1 2.165(5) . ?
N7 Co1 2.151(4) . ?
N8 Co1 2.147(5) . ?
N20 C200 1.123(13) . ?
C200 C201 1.456(18) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
N21 C202 1.121(11) . ?
C202 C203 1.445(13) . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
F1 B1 1.380(8) . ?
F2 B1 1.342(10) . ?
F3 B1 1.379(11) . ?
F4 B1 1.366(9) . ?
F5 B2 1.401(11) . ?
F6 B2 1.342(12) . ?
F7 B2 1.379(8) . ?
B2 F7 1.379(8) 2 ?
F8 B3 1.399(9) . ?
F9 B3 1.401(10) . ?
F10 B3 1.397(9) . ?
F11 B3 1.400(10) . ?
F8A B3A 1.393(11) . ?
F9A B3A 1.393(11) . ?
F10A B3A 1.393(11) . ?
F11A B3A 1.394(11) . ?
N1D C2D 1.125(11) . ?
C2D C3D 1.448(12) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9779 . ?

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 C100 C101 122.9(6) . . ?
N1 C100 H100 118.6 . . ?
C101 C100 H100 118.6 . . ?
C102 C101 C100 119.3(6) . . ?
C102 C101 H101 120.3 . . ?
C100 C101 H101 120.3 . . ?
C101 C102 C103 118.6(6) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C104 C103 C102 118.3(6) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
N1 C104 C103 123.1(6) . . ?
N1 C104 C105 115.0(5) . . ?
C103 C104 C105 121.9(5) . . ?
N2 C105 C104 119.6(5) . . ?
N2 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
N2 C106 C107 108.2(5) . . ?
N2 C106 H10A 110.0 . . ?
C107 C106 H10A 110.0 . . ?
N2 C106 H10B 110.0 . . ?
C107 C106 H10B 110.0 . . ?
H10A C106 H10B 108.4 . . ?
C106 C107 C106 114.6(7) . 2 ?
C106 C107 H10C 108.6 . . ?
C106 C107 H10C 108.6 2 . ?
C106 C107 H10D 108.6 . . ?
C106 C107 H10D 108.6 2 . ?
H10C C107 H10D 107.6 . . ?
N5 C120 C121 122.1(6) . . ?
N5 C120 C125 115.6(5) . . ?
C121 C120 C125 122.2(6) . . ?
C122 C121 C120 119.2(7) . . ?
C122 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
C121 C122 C123 118.6(6) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 H122 120.7 . . ?
C122 C123 C124 119.4(6) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
N5 C124 C123 122.2(6) . . ?
N5 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
N6 C125 C120 120.1(6) . . ?
N6 C125 H125 120.0 . . ?
C120 C125 H125 120.0 . . ?
N6 C126 C160 109.3(5) . . ?
N6 C126 H12A 109.8 . . ?
C160 C126 H12A 109.8 . . ?
N6 C126 H12B 109.8 . . ?
C160 C126 H12B 109.8 . . ?
H12A C126 H12B 108.3 . . ?
N7 C140 C141 122.9(6) . . ?
N7 C140 H140 118.5 . . ?
C141 C140 H140 118.5 . . ?
C142 C141 C140 118.7(6) . . ?
C142 C141 H141 120.7 . . ?
C140 C141 H141 120.7 . . ?
C141 C142 C143 119.0(6) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C145 C143 C142 119.2(6) . . ?
C145 C143 H143 120.4 . . ?
C142 C143 H143 120.4 . . ?
N7 C145 C143 122.4(5) . . ?
N7 C145 C146 115.0(5) . . ?
C143 C145 C146 122.6(5) . . ?
N8 C146 C145 119.9(5) . . ?
N8 C146 H146 120.1 . . ?
C145 C146 H146 120.1 . . ?
N8 C147 C150 107.6(5) . . ?
N8 C147 H14A 110.2 . . ?
C150 C147 H14A 110.2 . . ?
N8 C147 H14B 110.2 . . ?
C150 C147 H14B 110.2 . . ?
H14A C147 H14B 108.5 . . ?
C147 C150 C147 113.4(6) . 2 ?
C147 C150 H15A 108.9 . . ?
C147 C150 H15A 108.9 2 . ?
C147 C150 H15B 108.9 . . ?
C147 C150 H15B 108.9 2 . ?
H15A C150 H15B 107.7 . . ?
C126 C160 C126 112.6(7) . 2 ?
C126 C160 H16A 109.1 . . ?
C126 C160 H16A 109.1 2 . ?
C126 C160 H16B 109.1 . . ?
C126 C160 H16B 109.1 2 . ?
H16A C160 H16B 107.8 . . ?
C100 N1 C104 117.8(5) . . ?
C100 N1 Co1 128.9(4) . . ?
C104 N1 Co1 113.3(4) . . ?
C105 N2 C106 117.1(5) . . ?
C105 N2 Co1 114.2(4) . . ?
C106 N2 Co1 128.4(4) . . ?
C124 N5 C120 118.3(5) . . ?
C124 N5 Co1 127.9(4) . . ?
C120 N5 Co1 113.4(4) . . ?
C125 N6 C126 117.1(5) . . ?
C125 N6 Co1 113.2(4) . . ?
C126 N6 Co1 129.4(4) . . ?
C140 N7 C145 117.9(5) . . ?
C140 N7 Co1 128.3(4) . . ?
C145 N7 Co1 113.4(4) . . ?
C146 N8 C147 118.1(5) . . ?
C146 N8 Co1 114.3(4) . . ?
C147 N8 Co1 127.6(3) . . ?
N20 C200 C201 178.7(13) . . ?
C200 C201 H20A 109.7 . . ?
C200 C201 H20B 109.1 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.6 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N21 C202 C203 176.6(13) . . ?
C202 C203 H20D 109.4 . . ?
C202 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
F2 B1 F4 111.7(8) . . ?
F2 B1 F3 103.0(8) . . ?
F4 B1 F3 107.1(7) . . ?
F2 B1 F1 110.3(7) . . ?
F4 B1 F1 112.7(6) . . ?
F3 B1 F1 111.5(8) . . ?
F6 B2 F7 108.9(6) . 2 ?
F6 B2 F7 108.9(6) . . ?
F7 B2 F7 104.8(9) 2 . ?
F6 B2 F5 113.7(8) . . ?
F7 B2 F5 110.1(5) 2 . ?
F7 B2 F5 110.1(5) . . ?
F10 B3 F8 110.1(7) . . ?
F10 B3 F11 108.9(8) . . ?
F8 B3 F11 109.6(8) . . ?
F10 B3 F9 108.9(8) . . ?
F8 B3 F9 109.7(8) . . ?
F11 B3 F9 109.6(8) . . ?
F9A B3A F10A 113(3) . . ?
F9A B3A F8A 110.5(11) . . ?
F10A B3A F8A 110.6(11) . . ?
F9A B3A F11A 108(2) . . ?
F10A B3A F11A 104(2) . . ?
F8A B3A F11A 110.3(11) . . ?
N1D C2D C3D 179.7(14) . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 112.7 . . ?
H3D2 C3D H3D3 106.2 . . ?
N2 Co1 N8 102.99(18) . . ?
N2 Co1 N7 173.68(19) . . ?
N8 Co1 N7 77.00(18) . . ?
N2 Co1 N1 77.53(18) . . ?
N8 Co1 N1 88.59(17) . . ?
N7 Co1 N1 96.16(18) . . ?
N2 Co1 N5 87.67(18) . . ?
N8 Co1 N5 169.27(18) . . ?
N7 Co1 N5 92.53(18) . . ?
N1 Co1 N5 94.95(18) . . ?
N2 Co1 N6 100.83(18) . . ?
N8 Co1 N6 99.54(17) . . ?
N7 Co1 N6 85.36(18) . . ?
N1 Co1 N6 171.86(18) . . ?
N5 Co1 N6 76.98(18) . . ?

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 C100 C101 C102 0.0(10) . . . . ?
C100 C101 C102 C103 -0.2(10) . . . . ?
C101 C102 C103 C104 0.1(9) . . . . ?
C102 C103 C104 N1 0.2(9) . . . . ?
C102 C103 C104 C105 -180.0(6) . . . . ?
N1 C104 C105 N2 3.2(8) . . . . ?
C103 C104 C105 N2 -176.6(6) . . . . ?
N2 C106 C107 C106 -170.2(4) . . . 2 ?
N5 C120 C121 C122 -3.3(10) . . . . ?
C125 C120 C121 C122 178.8(6) . . . . ?
C120 C121 C122 C123 1.2(10) . . . . ?
C121 C122 C123 C124 1.0(11) . . . . ?
C122 C123 C124 N5 -1.3(10) . . . . ?
N5 C120 C125 N6 -0.2(8) . . . . ?
C121 C120 C125 N6 177.9(6) . . . . ?
N7 C140 C141 C142 0.8(11) . . . . ?
C140 C141 C142 C143 -0.8(11) . . . . ?
C141 C142 C143 C145 0.6(11) . . . . ?
C142 C143 C145 N7 -0.4(10) . . . . ?
C142 C143 C145 C146 -179.1(6) . . . . ?
N7 C145 C146 N8 6.0(8) . . . . ?
C143 C145 C146 N8 -175.2(6) . . . . ?
N8 C147 C150 C147 -171.4(4) . . . 2 ?
N6 C126 C160 C126 -172.6(4) . . . 2 ?
C101 C100 N1 C104 0.3(9) . . . . ?
C101 C100 N1 Co1 177.7(5) . . . . ?
C103 C104 N1 C100 -0.4(9) . . . . ?
C105 C104 N1 C100 179.8(5) . . . . ?
C103 C104 N1 Co1 -178.2(5) . . . . ?
C105 C104 N1 Co1 2.0(6) . . . . ?
C104 C105 N2 C106 179.4(5) . . . . ?
C104 C105 N2 Co1 -6.8(7) . . . . ?
C107 C106 N2 C105 -91.7(6) . . . . ?
C107 C106 N2 Co1 95.5(6) . . . . ?
C123 C124 N5 C120 -0.6(9) . . . . ?
C123 C124 N5 Co1 172.8(5) . . . . ?
C121 C120 N5 C124 2.9(9) . . . . ?
C125 C120 N5 C124 -179.0(5) . . . . ?
C121 C120 N5 Co1 -171.4(5) . . . . ?
C125 C120 N5 Co1 6.7(6) . . . . ?
C120 C125 N6 C126 179.7(5) . . . . ?
C120 C125 N6 Co1 -6.4(7) . . . . ?
C160 C126 N6 C125 -97.7(6) . . . . ?
C160 C126 N6 Co1 89.5(6) . . . . ?
C141 C140 N7 C145 -0.6(10) . . . . ?
C141 C140 N7 Co1 -173.2(5) . . . . ?
C143 C145 N7 C140 0.4(9) . . . . ?
C146 C145 N7 C140 179.2(6) . . . . ?
C143 C145 N7 Co1 174.1(5) . . . . ?
C146 C145 N7 Co1 -7.2(6) . . . . ?
C145 C146 N8 C147 178.9(5) . . . . ?
C145 C146 N8 Co1 -1.5(7) . . . . ?
C150 C147 N8 C146 -84.4(6) . . . . ?
C150 C147 N8 Co1 96.1(5) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.461
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1481850'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-01 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            'C24 H26 B2 Co F8 N6'
_chemical_formula_weight         631.06

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'
Co Co 0.3494 0.9721 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.3992(7)
_cell_length_b                   16.3992(7)
_cell_length_c                   16.3992(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4410.3(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14644
_cell_measurement_theta_min      1.7559
_cell_measurement_theta_max      31.1509

_exptl_crystal_description       hexagon
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed fine focus tube'
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55887
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             857
_reflns_number_gt                690
_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)+(0.1971P)²+31.3920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         857
_refine_ls_number_parameters     82
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1248
_refine_ls_wR_factor_ref         0.3961
_refine_ls_wR_factor_gt          0.3887
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.7500 0.7500 0.0410(10) Uani 1 8 d S TU P . .
N1 N 0.2500 0.8424(3) 0.8424(3) 0.0343(17) Uani 1 2 d S TU P . .
N2 N 0.3790(6) 0.7500 0.7500 0.040(2) Uani 1 4 d DS TU P . .
C1 C 0.3065(4) 0.8435(4) 0.9007(4) 0.0309(14) Uani 1 1 d . U . . .
H1 H 0.3456 0.8023 0.9011 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3102(4) 0.9033(4) 0.9616(4) 0.0341(15) Uani 1 1 d . U . . .
H2 H 0.3518 0.9033 1.0002 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2500 0.9621(4) 0.9621(4) 0.0355(19) Uani 1 2 d S TU P . .
H3A H 0.2500 1.0022 1.0022 0.043 Uiso 1 2 calc R U P . .
C4 C 0.4511(7) 0.7500 0.7500 0.058(4) Uani 1 4 d DS TU P . .
C5 C 0.5430(7) 0.7500 0.7500 0.118(11) Uani 1 4 d DS TU P . .
H5B H 0.5628 0.7679 0.8021 0.177 Uiso 0.25 1 d R U P . .
H5C H 0.5628 0.7869 0.7091 0.177 Uiso 0.25 1 d R U P . .
H5A H 0.5623 0.6959 0.7389 0.177 Uiso 0.25 1 d R U P . .
B1 B 0.5585(18) 0.5650(17) 0.556(2) 0.040(7) Uiso 0.125 1 d D U P A -1
F1 F 0.4990(18) 0.6084(18) 0.5977(19) 0.013(6) Uiso 0.125 1 d D U P A -1
F2 F 0.522(3) 0.500(3) 0.516(4) 0.065(14) Uiso 0.125 1 d D U P A -1
F3 F 0.616(3) 0.536(3) 0.611(3) 0.098(15) Uiso 0.125 1 d D U P A -1
F4 F 0.596(3) 0.616(4) 0.499(3) 0.091(19) Uiso 0.125 1 d D U P A -1
B1A B 0.596(2) 0.592(3) 0.595(2) 0.057(8) Uiso 0.125 1 d D U P B -2
F1A F 0.517(2) 0.614(3) 0.616(2) 0.023(7) Uiso 0.125 1 d D U P B -2
F2A F 0.648(4) 0.652(5) 0.624(3) 0.104(17) Uiso 0.125 1 d D U P B -2
F3A F 0.616(3) 0.518(4) 0.631(4) 0.10(2) Uiso 0.125 1 d D U P B -2
F4A F 0.601(3) 0.586(4) 0.511(2) 0.085(14) Uiso 0.125 1 d D U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.116(11) 2_565 ?
Co1 N2 2.116(11) . ?
Co1 N1 2.142(7) 4_566 ?
Co1 N1 2.142(7) 2_565 ?
Co1 N1 2.142(7) 3_556 ?
Co1 N1 2.142(7) . ?
N1 C1 1.333(7) 18 ?
N1 C1 1.333(7) . ?
N2 C4 1.182(8) . ?
C1 C2 1.400(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C3 C2 1.381(8) 18 ?
C3 H3A 0.9300 . ?
C4 C5 1.506(8) . ?
C5 H5B 0.9599 . ?
C5 H5C 0.9600 . ?
C5 H5A 0.9600 . ?
B1 F3 1.387(15) . ?
B1 F1 1.388(15) . ?
B1 F2 1.388(15) . ?
B1 F4 1.389(15) . ?
B1A F4A 1.388(15) . ?
B1A F3A 1.388(15) . ?
B1A F1A 1.388(15) . ?
B1A F2A 1.389(15) . ?

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 180.0 2_565 . ?
N2 Co1 N1 90.000(2) 2_565 4_566 ?
N2 Co1 N1 90.000(1) . 4_566 ?
N2 Co1 N1 90.000(1) 2_565 2_565 ?
N2 Co1 N1 90.0 . 2_565 ?
N1 Co1 N1 90.000(1) 4_566 2_565 ?
N2 Co1 N1 90.0 2_565 3_556 ?
N2 Co1 N1 90.000(1) . 3_556 ?
N1 Co1 N1 90.0 4_566 3_556 ?
N1 Co1 N1 180.0 2_565 3_556 ?
N2 Co1 N1 90.000(1) 2_565 . ?
N2 Co1 N1 90.000(2) . . ?
N1 Co1 N1 180.0 4_566 . ?
N1 Co1 N1 90.0 2_565 . ?
N1 Co1 N1 90.0 3_556 . ?
C1 N1 C1 117.7(8) 18 . ?
C1 N1 Co1 121.2(4) 18 . ?
C1 N1 Co1 121.2(4) . . ?
C4 N2 Co1 180.0 . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C2 120.1(9) . 18 ?
C2 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 18 . ?
N2 C4 C5 180.0 . . ?
C4 C5 H5B 109.8 . . ?
C4 C5 H5C 109.8 . . ?
H5B C5 H5C 108.3 . . ?
C4 C5 H5A 109.3 . . ?
H5B C5 H5A 109.8 . . ?
H5C C5 H5A 109.8 . . ?
F3 B1 F1 109.6(6) . . ?
F3 B1 F2 109.6(7) . . ?
F1 B1 F2 109.2(6) . . ?
F3 B1 F4 109.6(6) . . ?
F1 B1 F4 109.4(6) . . ?
F2 B1 F4 109.5(6) . . ?
F4A B1A F3A 110.2(15) . . ?
F4A B1A F1A 109.3(15) . . ?
F3A B1A F1A 110.1(15) . . ?
F4A B1A F2A 110.3(15) . . ?
F3A B1A F2A 108.4(15) . . ?
F1A B1A F2A 108.5(15) . . ?

_refine_diff_density_max         1.349
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_5-ClO4
_database_code_depnum_ccdc_archive 'CCDC 1481851'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-01 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            'C20 H30 Cl2 Co N6 O10'
_chemical_formula_weight         644.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9009(5)
_cell_length_b                   17.9640(8)
_cell_length_c                   15.9921(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.467(2)
_cell_angle_gamma                90
_cell_volume                     2741.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.2675
_cell_measurement_theta_max      27.2237

_exptl_crystal_description       needles
_exptl_crystal_colour            'reddish pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52927
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6205
_reflns_number_gt                4824
_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)+(0.0319P)²+2.9486P] 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         6205
_refine_ls_number_parameters     399
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.009
_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
C11 C 0.3656(2) 0.78962(12) 0.10473(16) 0.0252(5) Uani 1 1 d . . . . .
H11A H 0.3174 0.8075 0.0458 0.030 Uiso 1 1 calc R U . . .
H11B H 0.4275 0.8300 0.1352 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2577(2) 0.77175(13) 0.15340(15) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.1819 0.8093 0.1381 0.027 Uiso 1 1 calc R U . . .
H12B H 0.2157 0.7226 0.1338 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3151(2) 0.77014(13) 0.25098(15) 0.0248(5) Uani 1 1 d . . . . .
H13A H 0.3588 0.8188 0.2708 0.030 Uiso 1 1 calc R U . . .
H13B H 0.2367 0.7628 0.2777 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4334(2) 0.68630(12) 0.35718(14) 0.0180(4) Uani 1 1 d . . . . .
H14 H 0.3763 0.7053 0.3915 0.022 Uiso 1 1 calc R U . . .
C15 C 0.5377(2) 0.62884(11) 0.39209(14) 0.0175(4) Uani 1 1 d . . . . .
C16 C 0.5543(2) 0.59979(12) 0.47408(15) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.4977 0.6164 0.5099 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6560(2) 0.54563(13) 0.50264(15) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.6706 0.5250 0.5590 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7356(2) 0.52185(12) 0.44957(15) 0.0224(5) Uani 1 1 d . . . . .
H18 H 0.8056 0.4848 0.4683 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7108(2) 0.55362(11) 0.36707(14) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.8147(2) 0.77473(13) 0.22571(16) 0.0282(5) Uani 1 1 d . . . . .
H1C H 0.8810 0.8095 0.2639 0.034 Uiso 1 1 calc R U . . .
H1D H 0.7613 0.8030 0.1744 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8961(2) 0.71325(15) 0.19656(17) 0.0302(6) Uani 1 1 d . . . . .
H2A H 0.9329 0.6792 0.2461 0.036 Uiso 1 1 calc R U . . .
H2B H 0.9776 0.7357 0.1811 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8136(2) 0.66776(13) 0.11997(15) 0.0243(5) Uani 1 1 d . . . . .
H3A H 0.7734 0.7015 0.0707 0.029 Uiso 1 1 calc R U . . .
H3B H 0.8779 0.6329 0.1017 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6818(2) 0.55828(12) 0.11473(14) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.7460 0.5353 0.0880 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5612(2) 0.51685(12) 0.12662(14) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.5359(3) 0.44387(13) 0.09999(16) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.6006 0.4171 0.0770 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4136(3) 0.41093(13) 0.10786(16) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.3935 0.3607 0.0902 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3214(3) 0.45031(12) 0.14096(15) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.2362 0.4285 0.1455 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3564(2) 0.52390(12) 0.16807(14) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.8824(2) 0.47692(12) 0.32944(17) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.9610 0.4935 0.3772 0.042 Uiso 1 1 calc R U . . .
H20B H 0.9162 0.4655 0.2786 0.042 Uiso 1 1 calc R U . . .
H20C H 0.8405 0.4322 0.3472 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1404(3) 0.54092(15) 0.20327(19) 0.0369(6) Uani 1 1 d . . . . .
H10A H 0.0862 0.5304 0.1436 0.055 Uiso 1 1 calc R U . . .
H10B H 0.0917 0.5787 0.2286 0.055 Uiso 1 1 calc R U . . .
H10C H 0.1503 0.4952 0.2378 0.055 Uiso 1 1 calc R U . . .
N1 N 0.71667(19) 0.74512(10) 0.27283(12) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.6715 0.7847 0.2885 0.027 Uiso 1 1 calc R U . . .
H1B H 0.7693 0.7242 0.3228 0.027 Uiso 1 1 calc R U . . .
N2 N 0.69991(17) 0.62514(10) 0.14049(11) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.47385(18) 0.55641(9) 0.16187(11) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.45132(19) 0.72340(10) 0.09806(12) 0.0221(4) Uani 1 1 d . . . . .
H4C H 0.5163 0.7379 0.0705 0.027 Uiso 1 1 calc R U . . .
H4D H 0.3940 0.6901 0.0627 0.027 Uiso 1 1 calc R U . . .
N5 N 0.41936(17) 0.71080(9) 0.28084(12) 0.0168(4) Uani 1 1 d . . . . .
N6 N 0.61475(17) 0.60630(9) 0.33844(11) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.27677(16) 0.56804(9) 0.20297(11) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.77903(16) 0.53485(9) 0.30796(10) 0.0261(4) Uani 1 1 d . . . . .
Cl1 Cl 0.89789(5) 0.36974(3) 0.06029(3) 0.02159(13) Uani 1 1 d . . . . .
O3 O 0.8202(3) 0.42334(15) 0.00397(15) 0.0890(10) Uani 1 1 d . U . . .
O4 O 1.0266(2) 0.35446(15) 0.04225(15) 0.0652(7) Uani 1 1 d . U . . .
O5 O 0.8193(3) 0.30253(14) 0.04934(14) 0.0739(8) Uani 1 1 d . U . . .
O6 O 0.9200(2) 0.39175(11) 0.14936(12) 0.0440(5) Uani 1 1 d . U . . .
Cl2 Cl 0.4059(5) 0.1640(3) 0.0601(3) 0.0160(8) Uani 0.54 1 d D U P A 1
O7 O 0.3749(5) 0.23397(19) 0.0931(3) 0.0455(10) Uani 0.54 1 d D U P A 1
O8 O 0.5547(4) 0.1564(3) 0.0795(3) 0.0551(11) Uani 0.54 1 d D U P A 1
O9 O 0.3481(5) 0.1617(2) -0.0313(2) 0.0442(10) Uani 0.54 1 d D U P A 1
O10 O 0.3498(10) 0.1056(4) 0.1014(4) 0.0374(17) Uani 0.54 1 d D U P A 1
Cl2A Cl 0.3938(6) 0.1605(3) 0.0544(4) 0.0309(15) Uani 0.46 1 d D U P B 2
O7A O 0.4611(7) 0.2299(2) 0.0814(3) 0.0577(14) Uani 0.46 1 d D U P B 2
O8A O 0.4840(4) 0.1164(2) 0.0179(3) 0.0404(10) Uani 0.46 1 d D U P B 2
O9A O 0.2637(5) 0.1707(3) -0.0110(3) 0.0486(12) Uani 0.46 1 d D U P B 2
O10A O 0.3648(11) 0.1219(4) 0.1261(5) 0.038(2) Uani 0.46 1 d D U P B 2
Co1 Co 0.55941(3) 0.66523(2) 0.21244(2) 0.01404(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N4 1.482(3) . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N5 1.472(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N5 1.270(3) . ?
C14 C15 1.461(3) . ?
C14 H14 0.9500 . ?
C15 N6 1.353(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18 0.9500 . ?
C19 N6 1.333(3) . ?
C19 O2 1.343(3) . ?
C1 N1 1.477(3) . ?
C1 C2 1.513(3) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.469(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.267(3) . ?
C4 C5 1.462(3) . ?
C4 H4 0.9500 . ?
C5 N3 1.353(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(3) . ?
C8 H8 0.9500 . ?
C9 N3 1.328(3) . ?
C9 O1 1.341(3) . ?
C20 O2 1.435(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 O1 1.436(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N1 Co1 2.1481(18) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 Co1 2.1521(18) . ?
N3 Co1 2.1972(17) . ?
N4 Co1 2.1305(18) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 Co1 2.1443(17) . ?
N6 Co1 2.2118(18) . ?
Cl1 O3 1.400(2) . ?
Cl1 O4 1.407(2) . ?
Cl1 O5 1.422(2) . ?
Cl1 O6 1.4376(18) . ?
Cl2 O9 1.422(4) . ?
Cl2 O7 1.428(5) . ?
Cl2 O8 1.429(5) . ?
Cl2 O10 1.429(5) . ?
Cl2A O7A 1.426(6) . ?
Cl2A O8A 1.430(6) . ?
Cl2A O10A 1.432(6) . ?
Cl2A O9A 1.439(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C11 C12 111.30(18) . . ?
N4 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 114.32(19) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N5 C13 C12 112.75(18) . . ?
N5 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
N5 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N5 C14 C15 119.82(19) . . ?
N5 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N6 C15 C16 123.0(2) . . ?
N6 C15 C14 115.43(19) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C17 118.0(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.2(2) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N6 C19 O2 112.52(19) . . ?
N6 C19 C18 122.9(2) . . ?
O2 C19 C18 124.55(19) . . ?
N1 C1 C2 111.78(19) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
C1 C2 C3 115.17(19) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C2 112.34(19) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C5 119.3(2) . . ?
N2 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N3 C5 C6 122.9(2) . . ?
N3 C5 C4 114.95(19) . . ?
C6 C5 C4 122.1(2) . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
N3 C9 O1 113.26(18) . . ?
N3 C9 C8 122.7(2) . . ?
O1 C9 C8 124.1(2) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N1 Co1 120.48(14) . . ?
C1 N1 H1A 107.2 . . ?
Co1 N1 H1A 107.2 . . ?
C1 N1 H1B 107.2 . . ?
Co1 N1 H1B 107.2 . . ?
H1A N1 H1B 106.8 . . ?
C4 N2 C3 118.15(19) . . ?
C4 N2 Co1 115.83(15) . . ?
C3 N2 Co1 126.02(14) . . ?
C9 N3 C5 118.02(18) . . ?
C9 N3 Co1 128.53(15) . . ?
C5 N3 Co1 113.20(14) . . ?
C11 N4 Co1 119.88(15) . . ?
C11 N4 H4C 107.4 . . ?
Co1 N4 H4C 107.4 . . ?
C11 N4 H4D 107.4 . . ?
Co1 N4 H4D 107.4 . . ?
H4C N4 H4D 106.9 . . ?
C14 N5 C13 116.76(18) . . ?
C14 N5 Co1 115.98(14) . . ?
C13 N5 Co1 127.16(14) . . ?
C19 N6 C15 117.76(18) . . ?
C19 N6 Co1 129.30(15) . . ?
C15 N6 Co1 112.94(13) . . ?
C9 O1 C10 117.29(18) . . ?
C19 O2 C20 118.28(18) . . ?
O3 Cl1 O4 112.01(16) . . ?
O3 Cl1 O5 108.42(19) . . ?
O4 Cl1 O5 107.76(17) . . ?
O3 Cl1 O6 111.14(13) . . ?
O4 Cl1 O6 110.47(13) . . ?
O5 Cl1 O6 106.82(13) . . ?
O9 Cl2 O7 109.8(4) . . ?
O9 Cl2 O8 109.2(4) . . ?
O7 Cl2 O8 108.3(4) . . ?
O9 Cl2 O10 110.8(4) . . ?
O7 Cl2 O10 109.1(4) . . ?
O8 Cl2 O10 109.6(5) . . ?
O7A Cl2A O8A 108.4(5) . . ?
O7A Cl2A O10A 111.1(5) . . ?
O8A Cl2A O10A 109.8(5) . . ?
O7A Cl2A O9A 111.3(5) . . ?
O8A Cl2A O9A 108.0(5) . . ?
O10A Cl2A O9A 108.2(6) . . ?
N4 Co1 N5 90.32(7) . . ?
N4 Co1 N1 101.32(7) . . ?
N5 Co1 N1 90.31(7) . . ?
N4 Co1 N2 87.33(7) . . ?
N5 Co1 N2 176.96(7) . . ?
N1 Co1 N2 88.26(7) . . ?
N4 Co1 N3 93.68(7) . . ?
N5 Co1 N3 106.81(7) . . ?
N1 Co1 N3 157.21(7) . . ?
N2 Co1 N3 75.30(7) . . ?
N4 Co1 N6 164.28(7) . . ?
N5 Co1 N6 75.81(7) . . ?
N1 Co1 N6 86.35(7) . . ?
N2 Co1 N6 106.77(6) . . ?
N3 Co1 N6 83.52(6) . . ?

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
N4 C11 C12 C13 79.4(2) . . . . ?
C11 C12 C13 N5 -63.9(3) . . . . ?
N5 C14 C15 N6 0.8(3) . . . . ?
N5 C14 C15 C16 -178.73(19) . . . . ?
N6 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C17 -179.72(19) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 N6 0.8(3) . . . . ?
C17 C18 C19 O2 -178.9(2) . . . . ?
N1 C1 C2 C3 74.4(3) . . . . ?
C1 C2 C3 N2 -65.0(3) . . . . ?
N2 C4 C5 N3 2.9(3) . . . . ?
N2 C4 C5 C6 -180.0(2) . . . . ?
N3 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C7 C8 C9 N3 0.7(3) . . . . ?
C7 C8 C9 O1 -178.8(2) . . . . ?
C2 C1 N1 Co1 -57.3(2) . . . . ?
C5 C4 N2 C3 -173.98(19) . . . . ?
C5 C4 N2 Co1 6.6(3) . . . . ?
C2 C3 N2 C4 -136.6(2) . . . . ?
C2 C3 N2 Co1 42.7(2) . . . . ?
O1 C9 N3 C5 -179.33(18) . . . . ?
C8 C9 N3 C5 1.1(3) . . . . ?
O1 C9 N3 Co1 6.8(3) . . . . ?
C8 C9 N3 Co1 -172.78(16) . . . . ?
C6 C5 N3 C9 -2.4(3) . . . . ?
C4 C5 N3 C9 174.74(19) . . . . ?
C6 C5 N3 Co1 172.40(17) . . . . ?
C4 C5 N3 Co1 -10.5(2) . . . . ?
C12 C11 N4 Co1 -54.9(2) . . . . ?
C15 C14 N5 C13 -178.31(18) . . . . ?
C15 C14 N5 Co1 -1.8(2) . . . . ?
C12 C13 N5 C14 -153.89(19) . . . . ?
C12 C13 N5 Co1 30.0(3) . . . . ?
O2 C19 N6 C15 178.95(17) . . . . ?
C18 C19 N6 C15 -0.7(3) . . . . ?
O2 C19 N6 Co1 -1.2(3) . . . . ?
C18 C19 N6 Co1 179.13(15) . . . . ?
C16 C15 N6 C19 -0.1(3) . . . . ?
C14 C15 N6 C19 -179.61(18) . . . . ?
C16 C15 N6 Co1 -179.94(16) . . . . ?
C14 C15 N6 Co1 0.5(2) . . . . ?
N3 C9 O1 C10 173.1(2) . . . . ?
C8 C9 O1 C10 -7.4(3) . . . . ?
N6 C19 O2 C20 -178.03(18) . . . . ?
C18 C19 O2 C20 1.6(3) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.064

