# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_aqdH2
_database_code_depnum_ccdc_archive 'CCDC 1052415'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 N2 O2'
_chemical_formula_weight         212.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.844(3)
_cell_length_b                   7.8009(29)
_cell_length_c                   15.3089(59)
_cell_angle_alpha                90
_cell_angle_beta                 92.7816(102)
_cell_angle_gamma                90
_cell_volume                     935.68(62)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6727
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.632
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             1647
_reflns_number_gt                1379
_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-2013 (Sheldrick, 2013)'
_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)+(0.0330P)²+0.3335P] 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         1647
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.2029(2) 0.1322(2) 0.89442(11) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.1417(2) -0.0500(2) 0.88807(11) 0.0312(4) Uani 1 1 d . . . . .
C3 C 0.1833(2) -0.1315(2) 0.97350(11) 0.0309(4) Uani 1 1 d . . . . .
C4 C 0.1545(2) -0.2899(2) 1.00942(12) 0.0378(4) Uani 1 1 d . . . . .
H4 H 0.0981 -0.3752 0.9769 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2126(2) -0.3198(2) 1.09687(12) 0.0431(5) Uani 1 1 d . . . . .
H5 H 0.1922 -0.4262 1.1217 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2980(2) -0.1982(2) 1.14641(12) 0.0423(5) Uani 1 1 d . . . . .
H6 H 0.3345 -0.2237 1.2036 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3314(2) -0.0336(2) 1.11141(11) 0.0355(4) Uani 1 1 d . . . . .
C8 C 0.4180(2) 0.1061(3) 1.15313(12) 0.0443(5) Uani 1 1 d . . . . .
H8 H 0.4622 0.0939 1.2103 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4374(2) 0.2592(3) 1.11035(13) 0.0467(5) Uani 1 1 d . . . . .
H9 H 0.4955 0.3480 1.1394 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3725(2) 0.2865(2) 1.02418(12) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.3860 0.3917 0.9968 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2887(2) 0.1536(2) 0.98139(11) 0.0323(4) Uani 1 1 d . . . . .
C12 C 0.27076(19) -0.0048(2) 1.02513(11) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.1668(2) 0.23935(18) 0.83250(10) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.06639(19) -0.10495(18) 0.81700(10) 0.0387(4) Uani 1 1 d . . . . .
O1 O 0.22755(19) 0.40516(16) 0.85268(9) 0.0534(4) Uani 1 1 d . . . . .
H1 H 0.1772 0.4751 0.8209 0.080 Uiso 1 1 calc R U . . .
O2 O 0.01929(18) -0.27728(15) 0.82353(8) 0.0466(4) Uani 1 1 d . . . . .
H2 H -0.0389 -0.3050 0.7799 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.285(2) . ?
C1 C11 1.472(2) . ?
C1 C2 1.502(2) . ?
C2 N2 1.286(2) . ?
C2 C3 1.476(2) . ?
C3 C4 1.375(2) . ?
C3 C12 1.421(2) . ?
C4 C5 1.413(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.421(3) . ?
C6 H6 0.9300 . ?
C7 C12 1.400(2) . ?
C7 C8 1.420(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.416(2) . ?
N1 O1 1.4075(19) . ?
N2 O2 1.3990(18) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?

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 C1 C11 131.90(16) . . ?
N1 C1 C2 120.65(15) . . ?
C11 C1 C2 107.27(14) . . ?
N2 C2 C3 132.73(16) . . ?
N2 C2 C1 120.17(15) . . ?
C3 C2 C1 107.09(13) . . ?
C4 C3 C12 119.10(16) . . ?
C4 C3 C2 135.02(16) . . ?
C12 C3 C2 105.87(14) . . ?
C3 C4 C5 118.40(17) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 122.49(17) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 120.77(17) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C12 C7 C8 115.75(16) . . ?
C12 C7 C6 116.13(16) . . ?
C8 C7 C6 128.13(17) . . ?
C9 C8 C7 120.98(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 122.32(17) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.39(17) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.24(16) . . ?
C10 C11 C1 134.68(16) . . ?
C12 C11 C1 106.08(14) . . ?
C7 C12 C11 123.31(15) . . ?
C7 C12 C3 123.09(16) . . ?
C11 C12 C3 113.59(15) . . ?
C1 N1 O1 112.09(14) . . ?
C2 N2 O2 111.83(14) . . ?
N1 O1 H1 109.5 . . ?
N2 O2 H2 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
N1 C1 C2 N2 6.6(3) . . . . ?
C11 C1 C2 N2 -177.76(15) . . . . ?
N1 C1 C2 C3 -172.35(15) . . . . ?
C11 C1 C2 C3 3.25(17) . . . . ?
N2 C2 C3 C4 -2.2(3) . . . . ?
C1 C2 C3 C4 176.66(18) . . . . ?
N2 C2 C3 C12 178.80(18) . . . . ?
C1 C2 C3 C12 -2.38(17) . . . . ?
C12 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C5 -178.60(18) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C12 0.6(3) . . . . ?
C5 C6 C7 C8 -179.72(18) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C8 C9 -178.88(18) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C1 178.83(18) . . . . ?
N1 C1 C11 C10 -6.9(3) . . . . ?
C2 C1 C11 C10 178.21(19) . . . . ?
N1 C1 C11 C12 172.09(18) . . . . ?
C2 C1 C11 C12 -2.82(17) . . . . ?
C8 C7 C12 C11 -1.7(2) . . . . ?
C6 C7 C12 C11 178.03(15) . . . . ?
C8 C7 C12 C3 179.18(15) . . . . ?
C6 C7 C12 C3 -1.1(2) . . . . ?
C10 C11 C12 C7 1.3(2) . . . . ?
C1 C11 C12 C7 -177.83(15) . . . . ?
C10 C11 C12 C3 -179.44(15) . . . . ?
C1 C11 C12 C3 1.39(19) . . . . ?
C4 C3 C12 C7 0.6(2) . . . . ?
C2 C3 C12 C7 179.87(15) . . . . ?
C4 C3 C12 C11 -178.58(15) . . . . ?
C2 C3 C12 C11 0.65(18) . . . . ?
C11 C1 N1 O1 2.4(3) . . . . ?
C2 C1 N1 O1 176.79(14) . . . . ?
C3 C2 N2 O2 -1.5(3) . . . . ?
C1 C2 N2 O2 179.84(14) . . . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Co(aqdBF2)2MeCN2
_database_code_depnum_ccdc_archive 'CCDC 1052416'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 B2 Co F4 N8 O4'
_chemical_formula_weight         741.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   8.9648(3)
_cell_length_b                   18.8380(6)
_cell_length_c                   9.4411(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3490(10)
_cell_angle_gamma                90.00
_cell_volume                     1573.22(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    17290
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      29

_exptl_crystal_description       Parallelpiped
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
'SADABS. Apex II release 2010, Bruker AXS, Inc.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17118
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         29.00
_reflns_number_total             2136
_reflns_number_gt                2005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_structure_solution    
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.8898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2136
_refine_ls_number_parameters     137
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.201
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93462(13) 0.36307(6) 0.44038(13) 0.0105(2) Uani 1 1 d . . .
C1S C 0.5000 0.73954(17) 0.0000 0.0428(7) Uani 1 2 d S . .
C2 C 0.89691(13) 0.28936(6) 0.40305(13) 0.0113(2) Uani 1 1 d . . .
C2S C 0.5000 0.66229(17) 0.0000 0.0565(9) Uani 1 2 d S . .
H2S1 H 0.5622 0.6453 0.0857 0.085 Uiso 0.50 1 calc PR . .
H2S2 H 0.5392 0.6453 -0.0825 0.085 Uiso 0.50 1 calc PR . .
H2S3 H 0.3985 0.6453 -0.0032 0.085 Uiso 0.50 1 calc PR . .
C3 C 0.79024(14) 0.25584(7) 0.30497(14) 0.0149(3) Uani 1 1 d . . .
H3 H 0.7212 0.2818 0.2410 0.018 Uiso 1 1 calc R . .
C4 C 0.78811(15) 0.18042(7) 0.30383(15) 0.0167(3) Uani 1 1 d . . .
H4 H 0.7161 0.1573 0.2378 0.020 Uiso 1 1 calc R . .
C5 C 0.88898(15) 0.14020(7) 0.39717(14) 0.0152(3) Uani 1 1 d . . .
H5 H 0.8842 0.0909 0.3927 0.018 Uiso 1 1 calc R . .
C6 C 1.0000 0.17390(9) 0.5000 0.0118(3) Uani 1 2 d S . .
C7 C 1.0000 0.24827(9) 0.5000 0.0107(3) Uani 1 2 d S . .
C8 C 1.2044(3) 0.5000 0.0569(3) 0.0415(7) Uani 1 2 d SD . .
C9 C 1.1593(2) 0.5000 0.1985(2) 0.0183(4) Uani 1 2 d S . .
N1 N 0.88482(11) 0.42559(5) 0.40072(11) 0.0103(2) Uani 1 1 d . . .
N1S N 0.5000 0.79980(17) 0.0000 0.0608(8) Uani 1 2 d S . .
N2 N 1.12650(18) 0.5000 0.31014(18) 0.0163(3) Uani 1 2 d S . .
O1 O 0.77138(10) 0.43261(5) 0.28656(10) 0.0124(2) Uani 1 1 d . . .
F1 F 0.61511(13) 0.5000 0.41220(12) 0.0170(2) Uani 1 2 d S . .
F2 F 0.57929(13) 0.5000 0.16594(12) 0.0179(2) Uani 1 2 d S . .
Co1 Co 1.0000 0.5000 0.5000 0.00925(12) Uani 1 4 d S . .
B1 B 0.6820(2) 0.5000 0.2911(2) 0.0119(4) Uani 1 2 d S . .
H1 H 1.3122(12) 0.5000 0.064(4) 0.058(11) Uiso 1 2 d SD . .
H2 H 1.167(3) 0.4568(8) 0.011(2) 0.052(7) Uiso 1 1 d 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 N1 1.2932(15) . ?
C1 C2 1.4588(16) . ?
C1 C1 1.488(2) 2_756 ?
C1S N1S 1.135(4) . ?
C1S C2S 1.455(4) . ?
C2 C3 1.3721(17) . ?
C2 C7 1.4199(15) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3 C4 1.4209(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.3818(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.4220(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(2) . ?
C6 C5 1.4220(15) 2_756 ?
C7 C2 1.4199(15) 2_756 ?
C8 C9 1.459(3) . ?
C8 H1 0.958(10) . ?
C8 H2 0.957(10) . ?
C9 N2 1.139(3) . ?
N1 O1 1.3628(13) . ?
N1 Co1 1.8961(10) . ?
N2 Co1 2.2714(16) . ?
O1 B1 1.5053(13) . ?
F1 B1 1.375(2) . ?
F2 B1 1.375(2) . ?
Co1 N1 1.8961(10) 5_766 ?
Co1 N1 1.8961(10) 6_565 ?
Co1 N1 1.8961(10) 2_756 ?
Co1 N2 2.2714(16) 5_766 ?
B1 O1 1.5053(13) 6_565 ?

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 C1 C2 137.85(11) . . ?
N1 C1 C1 114.31(7) . 2_756 ?
C2 C1 C1 107.82(7) . 2_756 ?
N1S C1S C2S 180.000(1) . . ?
C3 C2 C7 119.57(12) . . ?
C3 C2 C1 135.21(11) . . ?
C7 C2 C1 105.20(11) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2 C3 C4 118.18(12) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 122.47(12) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 120.24(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 116.51(8) . . ?
C7 C6 C5 116.51(8) . 2_756 ?
C5 C6 C5 126.98(16) . 2_756 ?
C6 C7 C2 123.03(8) . 2_756 ?
C6 C7 C2 123.03(8) . . ?
C2 C7 C2 113.93(15) 2_756 . ?
C9 C8 H1 111(2) . . ?
C9 C8 H2 106.7(16) . . ?
H1 C8 H2 107.8(18) . . ?
N2 C9 C8 178.9(2) . . ?
C1 N1 O1 119.70(10) . . ?
C1 N1 Co1 113.29(8) . . ?
O1 N1 Co1 126.57(8) . . ?
C9 N2 Co1 165.23(16) . . ?
N1 O1 B1 113.04(10) . . ?
N1 Co1 N1 180.0 5_766 . ?
N1 Co1 N1 84.66(6) 5_766 6_565 ?
N1 Co1 N1 95.34(6) . 6_565 ?
N1 Co1 N1 95.34(6) 5_766 2_756 ?
N1 Co1 N1 84.66(6) . 2_756 ?
N1 Co1 N1 180.000(1) 6_565 2_756 ?
N1 Co1 N2 95.08(4) 5_766 . ?
N1 Co1 N2 84.92(4) . . ?
N1 Co1 N2 84.92(4) 6_565 . ?
N1 Co1 N2 95.08(4) 2_756 . ?
N1 Co1 N2 84.92(4) 5_766 5_766 ?
N1 Co1 N2 95.08(4) . 5_766 ?
N1 Co1 N2 95.08(4) 6_565 5_766 ?
N1 Co1 N2 84.92(4) 2_756 5_766 ?
N2 Co1 N2 180.000(1) . 5_766 ?
F1 B1 F2 113.11(15) . . ?
F1 B1 O1 109.26(10) . 6_565 ?
F2 B1 O1 105.11(10) . 6_565 ?
F1 B1 O1 109.26(10) . . ?
F2 B1 O1 105.11(10) . . ?
O1 B1 O1 114.99(14) 6_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.4(3) . . . . ?
C1 C1 C2 C3 179.77(14) 2_756 . . . ?
N1 C1 C2 C7 -177.01(14) . . . . ?
C1 C1 C2 C7 1.41(14) 2_756 . . . ?
C7 C2 C3 C4 -0.46(17) . . . . ?
C1 C2 C3 C4 -178.64(13) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 0.33(19) . . . . ?
C4 C5 C6 C7 -0.03(13) . . . . ?
C4 C5 C6 C5 179.97(13) . . . 2_756 ?
C5 C6 C7 C2 179.49(8) . . . 2_756 ?
C5 C6 C7 C2 -0.51(8) 2_756 . . 2_756 ?
C5 C6 C7 C2 -0.51(8) . . . . ?
C5 C6 C7 C2 179.49(8) 2_756 . . . ?
C3 C2 C7 C6 0.78(13) . . . . ?
C1 C2 C7 C6 179.45(6) . . . . ?
C3 C2 C7 C2 -179.22(13) . . . 2_756 ?
C1 C2 C7 C2 -0.55(6) . . . 2_756 ?
C2 C1 N1 O1 -5.7(2) . . . . ?
C1 C1 N1 O1 175.96(11) 2_756 . . . ?
C2 C1 N1 Co1 -178.61(12) . . . . ?
C1 C1 N1 Co1 3.04(16) 2_756 . . . ?
C8 C9 N2 Co1 179.998(5) . . . . ?
C1 N1 O1 B1 155.29(12) . . . . ?
Co1 N1 O1 B1 -32.81(14) . . . . ?
C1 N1 Co1 N1 172(100) . . . 5_766 ?
O1 N1 Co1 N1 0(100) . . . 5_766 ?
C1 N1 Co1 N1 178.81(6) . . . 6_565 ?
O1 N1 Co1 N1 6.47(12) . . . 6_565 ?
C1 N1 Co1 N1 -1.19(6) . . . 2_756 ?
O1 N1 Co1 N1 -173.53(12) . . . 2_756 ?
C1 N1 Co1 N2 94.41(9) . . . . ?
O1 N1 Co1 N2 -77.93(9) . . . . ?
C1 N1 Co1 N2 -85.59(9) . . . 5_766 ?
O1 N1 Co1 N2 102.07(9) . . . 5_766 ?
C9 N2 Co1 N1 -132.08(3) . . . 5_766 ?
C9 N2 Co1 N1 47.92(3) . . . . ?
C9 N2 Co1 N1 -47.92(3) . . . 6_565 ?
C9 N2 Co1 N1 132.08(3) . . . 2_756 ?
C9 N2 Co1 N2 -90(100) . . . 5_766 ?
N1 O1 B1 F1 -61.37(14) . . . . ?
N1 O1 B1 F2 176.96(10) . . . . ?
N1 O1 B1 O1 61.88(17) . . . 6_565 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.202
####################################################################### 
# 
# 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_Co(aqdBF2)2MeCN(Na-Crown)
_database_code_depnum_ccdc_archive 'CCDC 1052417'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H53 B2 Co F4 N7 Na O12'
_chemical_formula_weight         1075.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   12.22900(10)
_cell_length_b                   15.5856(2)
_cell_length_c                   13.20690(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.8380(10)
_cell_angle_gamma                90
_cell_volume                     2487.30(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Shard
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.848342
_exptl_absorpt_correction_T_max  1.082346
_exptl_absorpt_process_details   
;
CrysAlisPro. Agilent Technologies (2013). Agilent Technologies UK

Ltd., Oxford, UK, SuperNova CCD System, CrysAlicPro Software 

System, 1.171.37.31.
;

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15022
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         75.567
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5252
_reflns_number_gt                4911
_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 (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)+(0.0879P)²+1.4438P] 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         5252
_refine_ls_number_parameters     468
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.957
_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 0.22134(14) 0.29617(12) 0.39919(14) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.22684(15) 0.32625(13) 0.50463(15) 0.0279(4) Uani 1 1 d . . . . .
C3 C 0.23332(17) 0.40444(14) 0.55326(16) 0.0347(4) Uani 1 1 d . . . . .
H3 H 0.2318 0.4553 0.5163 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2423(2) 0.40508(15) 0.66164(18) 0.0416(5) Uani 1 1 d . . . . .
H4 H 0.2461 0.4577 0.6952 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2457(2) 0.33188(16) 0.71897(17) 0.0421(5) Uani 1 1 d . . . . .
H5 H 0.2523 0.3356 0.7899 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2391(2) 0.2500 0.6708(2) 0.0344(6) Uani 1 2 d S T P . .
C7 C 0.2289(2) 0.2500 0.5641(2) 0.0278(5) Uani 1 2 d S T P . .
C8 C 0.33136(14) 0.29636(12) 0.04952(13) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.40445(15) 0.32623(12) -0.02125(14) 0.0276(4) Uani 1 1 d . . . . .
C10 C 0.43991(18) 0.40447(13) -0.05137(15) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.4121 0.4553 -0.0286 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5207(2) 0.40536(15) -0.11863(17) 0.0408(5) Uani 1 1 d . . . . .
H11 H 0.5455 0.4580 -0.1393 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5631(2) 0.33188(16) -0.15386(17) 0.0409(5) Uani 1 1 d . . . . .
H12 H 0.6165 0.3355 -0.1968 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5264(2) 0.2500 -0.1257(2) 0.0340(6) Uani 1 2 d S T P . .
C14 C 0.4465(2) 0.2500 -0.05975(19) 0.0280(5) Uani 1 2 d S T P . .
C15 C -0.0254(3) 0.2500 0.0866(3) 0.0478(8) Uani 1 2 d S T P . .
C16 C -0.1366(4) 0.2500 0.0282(5) 0.0889(18) Uani 1 2 d S T P . .
H16A H -0.1593 0.1920 0.0120 0.133 Uiso 0.5 1 calc R U P . .
H16B H -0.1369 0.2819 -0.0340 0.133 Uiso 0.5 1 calc R U P . .
H16C H -0.1869 0.2761 0.0682 0.133 Uiso 0.5 1 calc R U P . .
B1 B 0.2156(2) 0.45427(15) 0.20134(18) 0.0339(5) Uani 1 1 d . . . . .
N1 N 0.22337(13) 0.33008(10) 0.30864(12) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.28073(12) 0.33047(10) 0.12005(12) 0.0264(3) Uani 1 1 d . . . . .
N3 N 0.0612(2) 0.2500 0.13160(19) 0.0355(5) Uani 1 2 d S T P . .
O1 O 0.23636(12) 0.41769(9) 0.30610(11) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.28887(12) 0.41772(9) 0.13186(11) 0.0317(3) Uani 1 1 d . . . . .
F1 F 0.10545(11) 0.44265(9) 0.15934(11) 0.0466(3) Uani 1 1 d . . . . .
F2 F 0.24327(13) 0.53968(8) 0.21137(11) 0.0476(3) Uani 1 1 d . . . . .
Na1 Na 0.27673(8) 0.7500 0.55494(9) 0.0349(3) Uani 1 2 d S T P A .
Co1 Co 0.21880(3) 0.2500 0.20171(3) 0.02428(13) Uani 1 2 d S T P . .
O3 O 0.13321(17) 0.7500 0.66332(17) 0.0396(5) Uani 1 2 d S T P A .
O4 O 0.15873(14) 0.62116(12) 0.52016(16) 0.0530(5) Uani 1 1 d . . . . .
O5 O 0.1841(2) 0.7500 0.3792(2) 0.0650(8) Uani 1 2 d S T P A .
C17 C 0.0979(8) 0.6742(5) 0.3567(6) 0.058(2) Uani 0.497(9) 1 d . . P A 1
H17A H 0.0268 0.6922 0.3731 0.069 Uiso 0.497(9) 1 calc R U P A 1
H17B H 0.0883 0.6597 0.2844 0.069 Uiso 0.497(9) 1 calc R U P A 1
C18 C 0.1376(7) 0.5968(5) 0.4192(5) 0.0532(17) Uani 0.497(9) 1 d . . P A 1
H18A H 0.0815 0.5523 0.4100 0.064 Uiso 0.497(9) 1 calc R U P A 1
H18B H 0.2043 0.5744 0.3976 0.064 Uiso 0.497(9) 1 calc R U P A 1
C19 C 0.1019(9) 0.6132(9) 0.5958(13) 0.057(3) Uani 0.497(9) 1 d . . P A 1
H19A H 0.1510 0.5902 0.6542 0.069 Uiso 0.497(9) 1 calc R U P A 1
H19B H 0.0446 0.5708 0.5761 0.069 Uiso 0.497(9) 1 calc R U P A 1
C20 C 0.0478(5) 0.6920(4) 0.6308(5) 0.0474(16) Uani 0.503(9) 1 d . . P A 1
H20A H -0.0038 0.7161 0.5750 0.057 Uiso 0.503(9) 1 calc R U P A 1
H20B H 0.0079 0.6781 0.6867 0.057 Uiso 0.503(9) 1 calc R U P A 1
C17A C 0.1525(8) 0.6799(6) 0.3441(6) 0.068(2) Uani 0.503(9) 1 d . . P A 2
H17C H 0.2161 0.6463 0.3322 0.081 Uiso 0.503(9) 1 calc R U P A 2
H17D H 0.1055 0.6881 0.2787 0.081 Uiso 0.503(9) 1 calc R U P A 2
C18A C 0.0901(7) 0.6318(6) 0.4140(7) 0.063(2) Uani 0.503(9) 1 d . . P A 2
H18C H 0.0703 0.5757 0.3851 0.076 Uiso 0.503(9) 1 calc R U P A 2
H18D H 0.0223 0.6623 0.4201 0.076 Uiso 0.503(9) 1 calc R U P A 2
C19A C 0.0646(8) 0.6173(9) 0.5772(11) 0.051(2) Uani 0.503(9) 1 d . . P A 2
H19C H 0.0003 0.6443 0.5377 0.062 Uiso 0.503(9) 1 calc R U P A 2
H19D H 0.0464 0.5580 0.5893 0.062 Uiso 0.503(9) 1 calc R U P A 2
C20A C 0.0948(5) 0.6623(4) 0.6756(5) 0.0483(16) Uani 0.497(9) 1 d . . P A 2
H20C H 0.0310 0.6639 0.7110 0.058 Uiso 0.497(9) 1 calc R U P A 2
H20D H 0.1527 0.6304 0.7179 0.058 Uiso 0.497(9) 1 calc R U P A 2
O6 O 0.4153(3) 0.8669(4) 0.5167(4) 0.0622(13) Uani 0.5 1 d . U P A -1
O7 O 0.3769(3) 0.8143(4) 0.7129(5) 0.0603(12) Uani 0.5 1 d . U P A -1
O8 O 0.3778(3) 0.6406(4) 0.6644(5) 0.0691(13) Uani 0.5 1 d . U P A -1
O9 O 0.4137(3) 0.6848(4) 0.4734(6) 0.0837(18) Uani 0.5 1 d . U P A -1
C21 C 0.4913(4) 0.7421(12) 0.4378(5) 0.078(3) Uani 0.5 1 d . U P A -1
H1A1 H 0.5062 0.7225 0.3716 0.094 Uiso 0.5 1 calc R U P A -1
H1A2 H 0.5603 0.7403 0.4850 0.094 Uiso 0.5 1 calc R U P A -1
C22 C 0.4531(8) 0.8292(8) 0.4283(8) 0.094(2) Uani 0.5 1 d . U P A -1
H2A1 H 0.5129 0.8645 0.4107 0.113 Uiso 0.5 1 calc R U P A -1
H2A2 H 0.3930 0.8321 0.3713 0.113 Uiso 0.5 1 calc R U P A -1
C23 C 0.4888(5) 0.8821(4) 0.6028(7) 0.0603(18) Uani 0.5 1 d . U P A -1
H3A1 H 0.5452 0.8379 0.6090 0.072 Uiso 0.5 1 calc R U P A -1
H3A2 H 0.5249 0.9366 0.5949 0.072 Uiso 0.5 1 calc R U P A -1
C24 C 0.4437(9) 0.8844(7) 0.6923(9) 0.101(3) Uani 0.5 1 d . U P A -1
H4A1 H 0.3995 0.9362 0.6916 0.121 Uiso 0.5 1 calc R U P A -1
H4A2 H 0.5040 0.8895 0.7490 0.121 Uiso 0.5 1 calc R U P A -1
C25 C 0.4257(11) 0.7378(15) 0.7791(7) 0.170(6) Uani 0.5 1 d . U P A -1
H5A1 H 0.5051 0.7473 0.7913 0.204 Uiso 0.5 1 calc R U P A -1
H5A2 H 0.4009 0.7454 0.8448 0.204 Uiso 0.5 1 calc R U P A -1
C26 C 0.4154(13) 0.6694(7) 0.7618(8) 0.103(3) Uani 0.5 1 d . U P A -1
H6A1 H 0.3654 0.6470 0.8057 0.123 Uiso 0.5 1 calc R U P A -1
H6A2 H 0.4866 0.6425 0.7835 0.123 Uiso 0.5 1 calc R U P A -1
C27 C 0.4464(8) 0.5913(7) 0.6155(11) 0.097(3) Uani 0.5 1 d . U P A -1
H7A1 H 0.4099 0.5368 0.5985 0.117 Uiso 0.5 1 calc R U P A -1
H7A2 H 0.5127 0.5794 0.6640 0.117 Uiso 0.5 1 calc R U P A -1
C28 C 0.4796(18) 0.6246(13) 0.5252(19) 0.233(10) Uani 0.5 1 d . U P A -1
H8A1 H 0.4858 0.5770 0.4791 0.279 Uiso 0.5 1 calc R U P A -1
H8A2 H 0.5530 0.6490 0.5434 0.279 Uiso 0.5 1 calc R U P A -1
C1B C 0.9492(10) 0.6700(9) 0.1071(7) 0.083(3) Uani 0.405(12) 1 d D U P B 1
H1B1 H 0.8958 0.6964 0.1433 0.124 Uiso 0.405(12) 1 calc R U P B 1
H1B2 H 0.9507 0.6997 0.0436 0.124 Uiso 0.405(12) 1 calc R U P B 1
H1B3 H 1.0211 0.6728 0.1482 0.124 Uiso 0.405(12) 1 calc R U P B 1
C2B C 0.9200(7) 0.5827(6) 0.0867(6) 0.038(2) Uani 0.405(12) 1 d D U P B 1
N1B N 0.8563(12) 0.5103(8) 0.1093(10) 0.063(4) Uani 0.405(12) 1 d D U P B 1
C1C C 0.8101(6) 0.4589(6) 0.1280(6) 0.080(2) Uani 0.595(12) 1 d D U P B 2
H1C1 H 0.8545 0.4310 0.1847 0.120 Uiso 0.595(12) 1 calc R U P B 2
H1C2 H 0.7833 0.4171 0.0767 0.120 Uiso 0.595(12) 1 calc R U P B 2
H1C3 H 0.7484 0.4868 0.1512 0.120 Uiso 0.595(12) 1 calc R U P B 2
C2C C 0.8756(13) 0.5214(14) 0.0851(10) 0.100(5) Uani 0.595(12) 1 d D U P B 2
N1C N 0.9260(12) 0.6058(12) 0.0924(10) 0.144(5) Uani 0.595(12) 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
C1 N1 1.311(2) . ?
C1 C1 1.439(4) 4_565 ?
C1 C2 1.461(3) . ?
C2 C3 1.374(3) . ?
C2 C7 1.422(2) . ?
C3 C4 1.419(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(4) . ?
C6 C5 1.423(3) 4_565 ?
C7 C2 1.423(2) 4_565 ?
C8 N2 1.308(2) . ?
C8 C8 1.445(4) 4_565 ?
C8 C9 1.465(2) . ?
C9 C10 1.373(3) . ?
C9 C14 1.420(2) . ?
C10 C11 1.426(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.421(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(4) . ?
C13 C12 1.421(3) 4_565 ?
C14 C9 1.420(2) 4_565 ?
C15 N3 1.132(4) . ?
C15 C16 1.456(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B1 F2 1.375(3) . ?
B1 F1 1.388(3) . ?
B1 O1 1.482(3) . ?
B1 O2 1.490(3) . ?
N1 O1 1.376(2) . ?
N1 Co1 1.8791(16) . ?
N2 O2 1.371(2) . ?
N2 Co1 1.8870(16) . ?
N3 Co1 2.006(2) . ?
Na1 O9 2.357(4) . ?
Na1 O5 2.421(3) . ?
Na1 O3 2.429(2) . ?
Na1 O8 2.445(5) . ?
Na1 O7 2.464(5) . ?
Na1 O4 2.4743(18) . ?
Na1 O4 2.4743(18) 4_575 ?
Na1 O6 2.590(6) . ?
Na1 C19 3.124(12) 4_575 ?
Na1 C19 3.124(12) . ?
Co1 N1 1.8791(16) 4_565 ?
Co1 N2 1.8869(16) 4_565 ?
O3 C20 1.398(5) 4_575 ?
O3 C20 1.398(5) . ?
O3 C20A 1.462(6) 4_575 ?
O3 C20A 1.462(6) . ?
O4 C19 1.307(16) . ?
O4 C18 1.372(6) . ?
O4 C19A 1.470(13) . ?
O4 C18A 1.529(10) . ?
O5 C17A 1.225(8) 4_575 ?
O5 C17A 1.225(8) . ?
O5 C17 1.582(9) . ?
O5 C17 1.582(9) 4_575 ?
C17 C18 1.499(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.500(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.809(13) 4_575 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17A C18A 1.488(12) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A C20A 1.473(16) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
O6 C23 1.357(8) . ?
O6 C22 1.444(11) . ?
O7 C24 1.415(12) . ?
O7 C25 1.54(2) . ?
O8 C27 1.370(11) . ?
O8 C26 1.374(12) . ?
O9 C21 1.434(15) . ?
O9 C28 1.353(19) . ?
C21 C22 1.43(2) . ?
C21 H1A1 0.9700 . ?
C21 H1A2 0.9700 . ?
C22 H2A1 0.9700 . ?
C22 H2A2 0.9700 . ?
C23 C24 1.380(14) . ?
C23 H3A1 0.9700 . ?
C23 H3A2 0.9700 . ?
C24 H4A1 0.9700 . ?
C24 H4A2 0.9700 . ?
C25 C26 1.09(3) . ?
C25 H5A1 0.9700 . ?
C25 H5A2 0.9700 . ?
C26 H6A1 0.9700 . ?
C26 H6A2 0.9700 . ?
C27 C28 1.42(2) . ?
C27 H7A1 0.9700 . ?
C27 H7A2 0.9700 . ?
C28 H8A1 0.9700 . ?
C28 H8A2 0.9700 . ?
C1B C2B 1.421(17) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B N1B 1.429(12) . ?
C1C C2C 1.432(14) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C2C N1C 1.449(14) . ?

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 C1 C1 113.77(11) . 4_565 ?
N1 C1 C2 137.34(18) . . ?
C1 C1 C2 108.71(11) 4_565 . ?
C3 C2 C7 119.21(19) . . ?
C3 C2 C1 136.13(19) . . ?
C7 C2 C1 104.62(17) . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 123.0(2) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 116.23(14) . . ?
C7 C6 C5 116.23(14) . 4_565 ?
C5 C6 C5 127.5(3) . 4_565 ?
C6 C7 C2 123.28(12) . . ?
C6 C7 C2 123.28(12) . 4_565 ?
C2 C7 C2 113.3(2) . 4_565 ?
N2 C8 C8 113.98(11) . 4_565 ?
N2 C8 C9 136.65(18) . . ?
C8 C8 C9 108.53(11) 4_565 . ?
C10 C9 C14 119.42(18) . . ?
C10 C9 C8 135.87(18) . . ?
C14 C9 C8 104.65(17) . . ?
C9 C10 C11 117.95(19) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 116.10(14) . 4_565 ?
C14 C13 C12 116.10(14) . . ?
C12 C13 C12 127.8(3) 4_565 . ?
C13 C14 C9 123.15(12) . 4_565 ?
C13 C14 C9 123.15(12) . . ?
C9 C14 C9 113.6(2) 4_565 . ?
N3 C15 C16 179.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F2 B1 F1 111.97(18) . . ?
F2 B1 O1 106.16(18) . . ?
F1 B1 O1 109.83(17) . . ?
F2 B1 O2 105.51(17) . . ?
F1 B1 O2 110.02(18) . . ?
O1 B1 O2 113.27(16) . . ?
C1 N1 O1 116.16(16) . . ?
C1 N1 Co1 114.53(13) . . ?
O1 N1 Co1 129.13(12) . . ?
C8 N2 O2 116.75(15) . . ?
C8 N2 Co1 114.35(13) . . ?
O2 N2 Co1 128.53(12) . . ?
C15 N3 Co1 175.9(3) . . ?
N1 O1 B1 113.63(15) . . ?
N2 O2 B1 114.16(15) . . ?
O9 Na1 O5 79.79(19) . . ?
O9 Na1 O3 153.9(2) . . ?
O5 Na1 O3 106.90(9) . . ?
O9 Na1 O8 68.8(3) . . ?
O5 Na1 O8 133.34(17) . . ?
O3 Na1 O8 89.83(14) . . ?
O9 Na1 O7 105.44(18) . . ?
O5 Na1 O7 155.52(16) . . ?
O3 Na1 O7 79.14(14) . . ?
O8 Na1 O7 69.1(3) . . ?
O9 Na1 O4 90.03(14) . . ?
O5 Na1 O4 69.41(7) . . ?
O3 Na1 O4 69.87(6) . . ?
O8 Na1 O4 76.77(13) . . ?
O7 Na1 O4 133.41(18) . . ?
O9 Na1 O4 134.5(2) . 4_575 ?
O5 Na1 O4 69.41(7) . 4_575 ?
O3 Na1 O4 69.87(6) . 4_575 ?
O8 Na1 O4 154.61(18) . 4_575 ?
O7 Na1 O4 91.55(14) . 4_575 ?
O4 Na1 O4 108.50(9) . 4_575 ?
O9 Na1 O6 71.4(2) . . ?
O5 Na1 O6 92.11(13) . . ?
O3 Na1 O6 131.97(12) . . ?
O8 Na1 O6 108.63(14) . . ?
O7 Na1 O6 67.9(2) . . ?
O4 Na1 O6 156.19(14) . . ?
O4 Na1 O6 76.91(10) 4_575 . ?
O9 Na1 C19 157.9(4) . 4_575 ?
O5 Na1 C19 86.2(3) . 4_575 ?
O3 Na1 C19 47.4(3) . 4_575 ?
O8 Na1 C19 132.2(4) . 4_575 ?
O7 Na1 C19 80.8(3) . 4_575 ?
O4 Na1 C19 101.0(2) . 4_575 ?
O4 Na1 C19 23.5(3) 4_575 4_575 ?
O6 Na1 C19 92.3(3) . 4_575 ?
O9 Na1 C19 109.8(3) . . ?
O5 Na1 C19 86.2(3) . . ?
O3 Na1 C19 47.4(3) . . ?
O8 Na1 C19 73.7(2) . . ?
O7 Na1 C19 113.3(4) . . ?
O4 Na1 C19 23.5(3) . . ?
O4 Na1 C19 101.0(2) 4_575 . ?
O6 Na1 C19 177.7(2) . . ?
C19 Na1 C19 86.1(5) 4_575 . ?
N1 Co1 N1 83.24(10) . 4_565 ?
N1 Co1 N2 154.53(7) . 4_565 ?
N1 Co1 N2 91.13(7) 4_565 4_565 ?
N1 Co1 N2 91.14(7) . . ?
N1 Co1 N2 154.53(7) 4_565 . ?
N2 Co1 N2 83.31(10) 4_565 . ?
N1 Co1 N3 105.22(7) . . ?
N1 Co1 N3 105.22(7) 4_565 . ?
N2 Co1 N3 100.24(7) 4_565 . ?
N2 Co1 N3 100.24(7) . . ?
C20 O3 C20 80.6(6) 4_575 . ?
C20A O3 C20A 138.4(5) 4_575 . ?
C20 O3 Na1 113.1(3) 4_575 . ?
C20 O3 Na1 113.1(2) . . ?
C20A O3 Na1 109.8(2) 4_575 . ?
C20A O3 Na1 109.8(2) . . ?
C19 O4 C18 132.3(7) . . ?
C19A O4 C18A 96.4(6) . . ?
C19 O4 Na1 107.3(6) . . ?
C18 O4 Na1 115.0(3) . . ?
C19A O4 Na1 114.7(5) . . ?
C18A O4 Na1 107.7(3) . . ?
C17A O5 C17A 126.0(9) 4_575 . ?
C17 O5 C17 96.7(6) . 4_575 ?
C17A O5 Na1 115.9(5) 4_575 . ?
C17A O5 Na1 115.9(4) . . ?
C17 O5 Na1 112.4(3) . . ?
C17 O5 Na1 112.4(3) 4_575 . ?
C18 C17 O5 110.3(5) . . ?
C18 C17 H17A 109.6 . . ?
O5 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
O5 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O4 C18 C17 108.1(6) . . ?
O4 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O4 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O4 C19 C20 118.0(9) . . ?
O4 C19 Na1 49.1(4) . . ?
C20 C19 Na1 80.9(5) . . ?
O4 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
Na1 C19 H19A 91.9 . . ?
O4 C19 H19B 107.8 . . ?
C20 C19 H19B 107.8 . . ?
Na1 C19 H19B 154.7 . . ?
H19A C19 H19B 107.1 . . ?
O3 C20 C19 106.3(5) . . ?
O3 C20 C20 49.7(3) . 4_575 ?
C19 C20 C20 144.9(5) . 4_575 ?
O3 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C20 C20 H20A 67.1 4_575 . ?
O3 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
C20 C20 H20B 102.9 4_575 . ?
H20A C20 H20B 108.7 . . ?
O5 C17A C18A 112.1(6) . . ?
O5 C17A H17C 109.2 . . ?
C18A C17A H17C 109.2 . . ?
O5 C17A H17D 109.2 . . ?
C18A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C17A C18A O4 111.2(6) . . ?
C17A C18A H18C 109.4 . . ?
O4 C18A H18C 109.4 . . ?
C17A C18A H18D 109.4 . . ?
O4 C18A H18D 109.4 . . ?
H18C C18A H18D 108.0 . . ?
C20A C19A O4 108.8(7) . . ?
C20A C19A H19C 109.9 . . ?
O4 C19A H19C 109.9 . . ?
C20A C19A H19D 109.9 . . ?
O4 C19A H19D 109.9 . . ?
H19C C19A H19D 108.3 . . ?
O3 C20A C19A 112.9(7) . . ?
O3 C20A H20C 109.0 . . ?
C19A C20A H20C 109.0 . . ?
O3 C20A H20D 109.0 . . ?
C19A C20A H20D 109.0 . . ?
H20C C20A H20D 107.8 . . ?
C23 O6 C22 119.7(6) . . ?
C23 O6 Na1 109.2(5) . . ?
C22 O6 Na1 99.9(6) . . ?
C24 O7 C25 121.4(8) . . ?
C24 O7 Na1 112.2(6) . . ?
C25 O7 Na1 105.3(6) . . ?
C27 O8 C26 118.9(9) . . ?
C27 O8 Na1 113.8(7) . . ?
C26 O8 Na1 113.0(7) . . ?
C21 O9 C28 103.1(11) . . ?
C21 O9 Na1 115.7(6) . . ?
C28 O9 Na1 118.6(9) . . ?
O9 C21 C22 113.3(7) . . ?
O9 C21 H1A1 108.9 . . ?
C22 C21 H1A1 108.9 . . ?
O9 C21 H1A2 108.9 . . ?
C22 C21 H1A2 108.9 . . ?
H1A1 C21 H1A2 107.7 . . ?
O6 C22 C21 117.0(9) . . ?
O6 C22 H2A1 108.0 . . ?
C21 C22 H2A1 108.0 . . ?
O6 C22 H2A2 108.0 . . ?
C21 C22 H2A2 108.0 . . ?
H2A1 C22 H2A2 107.3 . . ?
C24 C23 O6 115.0(7) . . ?
C24 C23 H3A1 108.5 . . ?
O6 C23 H3A1 108.5 . . ?
C24 C23 H3A2 108.5 . . ?
O6 C23 H3A2 108.5 . . ?
H3A1 C23 H3A2 107.5 . . ?
C23 C24 O7 117.5(7) . . ?
C23 C24 H4A1 107.9 . . ?
O7 C24 H4A1 107.9 . . ?
C23 C24 H4A2 107.9 . . ?
O7 C24 H4A2 107.9 . . ?
H4A1 C24 H4A2 107.2 . . ?
C26 C25 O7 127.8(10) . . ?
C26 C25 H5A1 105.4 . . ?
O7 C25 H5A1 105.4 . . ?
C26 C25 H5A2 105.4 . . ?
O7 C25 H5A2 105.4 . . ?
H5A1 C25 H5A2 106.0 . . ?
C25 C26 O8 121.8(11) . . ?
C25 C26 H6A1 106.9 . . ?
O8 C26 H6A1 106.9 . . ?
C25 C26 H6A2 106.9 . . ?
O8 C26 H6A2 106.9 . . ?
H6A1 C26 H6A2 106.7 . . ?
O8 C27 C28 117.8(10) . . ?
O8 C27 H7A1 107.8 . . ?
C28 C27 H7A1 107.8 . . ?
O8 C27 H7A2 107.8 . . ?
C28 C27 H7A2 107.8 . . ?
H7A1 C27 H7A2 107.2 . . ?
C27 C28 O9 117.0(10) . . ?
C27 C28 H8A1 108.0 . . ?
O9 C28 H8A1 108.0 . . ?
C27 C28 H8A2 108.0 . . ?
O9 C28 H8A2 108.0 . . ?
H8A1 C28 H8A2 107.3 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B C2B N1B 147.8(9) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C1C C2C N1C 148.1(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.4(4) . . . . ?
C1 C1 C2 C3 177.1(2) 4_565 . . . ?
N1 C1 C2 C7 -175.2(2) . . . . ?
C1 C1 C2 C7 -0.50(16) 4_565 . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C5 177.4(2) . . . 4_565 ?
C5 C6 C7 C2 1.0(4) . . . . ?
C5 C6 C7 C2 -176.8(2) 4_565 . . . ?
C5 C6 C7 C2 176.8(2) . . . 4_565 ?
C5 C6 C7 C2 -1.0(4) 4_565 . . 4_565 ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 177.0(2) . . . . ?
C3 C2 C7 C2 -177.24(14) . . . 4_565 ?
C1 C2 C7 C2 0.9(3) . . . 4_565 ?
N2 C8 C9 C10 -9.5(4) . . . . ?
C8 C8 C9 C10 -177.9(2) 4_565 . . . ?
N2 C8 C9 C14 167.6(2) . . . . ?
C8 C8 C9 C14 -0.79(16) 4_565 . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C11 175.1(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 C12 -178.8(2) . . . 4_565 ?
C12 C13 C14 C9 0.8(4) 4_565 . . 4_565 ?
C12 C13 C14 C9 -177.5(2) . . . 4_565 ?
C12 C13 C14 C9 177.5(2) 4_565 . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C10 C9 C14 C13 2.0(4) . . . . ?
C8 C9 C14 C13 -175.6(2) . . . . ?
C10 C9 C14 C9 179.04(14) . . . 4_565 ?
C8 C9 C14 C9 1.4(3) . . . 4_565 ?
C1 C1 N1 O1 -172.75(10) 4_565 . . . ?
C2 C1 N1 O1 1.8(3) . . . . ?
C1 C1 N1 Co1 2.82(13) 4_565 . . . ?
C2 C1 N1 Co1 177.33(18) . . . . ?
C8 C8 N2 O2 172.66(10) 4_565 . . . ?
C9 C8 N2 O2 4.7(3) . . . . ?
C8 C8 N2 Co1 -1.04(13) 4_565 . . . ?
C9 C8 N2 Co1 -168.99(18) . . . . ?
C1 N1 O1 B1 -168.38(16) . . . . ?
Co1 N1 O1 B1 16.8(2) . . . . ?
F2 B1 O1 N1 -173.78(15) . . . . ?
F1 B1 O1 N1 65.0(2) . . . . ?
O2 B1 O1 N1 -58.5(2) . . . . ?
C8 N2 O2 B1 170.94(16) . . . . ?
Co1 N2 O2 B1 -16.4(2) . . . . ?
F2 B1 O2 N2 174.19(15) . . . . ?
F1 B1 O2 N2 -64.9(2) . . . . ?
O1 B1 O2 N2 58.5(2) . . . . ?
C1 N1 Co1 N1 -3.45(16) . . . 4_565 ?
O1 N1 Co1 N1 171.42(11) . . . 4_565 ?
C1 N1 Co1 N2 -81.8(2) . . . 4_565 ?
O1 N1 Co1 N2 93.1(2) . . . 4_565 ?
C1 N1 Co1 N2 -158.53(13) . . . . ?
O1 N1 Co1 N2 16.34(16) . . . . ?
C1 N1 Co1 N3 100.54(14) . . . . ?
O1 N1 Co1 N3 -84.59(16) . . . . ?
C8 N2 Co1 N1 156.34(13) . . . . ?
O2 N2 Co1 N1 -16.45(15) . . . . ?
C8 N2 Co1 N1 79.8(2) . . . 4_565 ?
O2 N2 Co1 N1 -93.0(2) . . . 4_565 ?
C8 N2 Co1 N2 1.27(16) . . . 4_565 ?
O2 N2 Co1 N2 -171.52(11) . . . 4_565 ?
C8 N2 Co1 N3 -97.97(13) . . . . ?
O2 N2 Co1 N3 89.23(15) . . . . ?
C17A O5 C17 C18 -169.5(6) 4_575 . . . ?
C17A O5 C17 C18 70.1(12) . . . . ?
C17 O5 C17 C18 -150.9(4) 4_575 . . . ?
Na1 O5 C17 C18 -33.3(8) . . . . ?
C19 O4 C18 C17 100.1(9) . . . . ?
C19A O4 C18 C17 87.7(8) . . . . ?
C18A O4 C18 C17 32.7(7) . . . . ?
Na1 O4 C18 C17 -50.3(8) . . . . ?
O5 C17 C18 O4 54.5(9) . . . . ?
C18 O4 C19 C20 -106.3(11) . . . . ?
C19A O4 C19 C20 -70(3) . . . . ?
C18A O4 C19 C20 -74.4(11) . . . . ?
Na1 O4 C19 C20 45.7(10) . . . . ?
C18 O4 C19 Na1 -152.0(9) . . . . ?
C19A O4 C19 Na1 -116(3) . . . . ?
C18A O4 C19 Na1 -120.1(6) . . . . ?
C20 O3 C20 C19 150.4(6) 4_575 . . . ?
C20A O3 C20 C19 165.3(7) 4_575 . . . ?
C20A O3 C20 C19 -53.1(8) . . . . ?
Na1 O3 C20 C19 39.2(8) . . . . ?
C20A O3 C20 C20 14.9(3) 4_575 . . 4_575 ?
C20A O3 C20 C20 156.5(4) . . . 4_575 ?
Na1 O3 C20 C20 -111.2(3) . . . 4_575 ?
O4 C19 C20 O3 -60.5(11) . . . . ?
Na1 C19 C20 O3 -27.3(5) . . . . ?
O4 C19 C20 C20 -19.7(17) . . . 4_575 ?
Na1 C19 C20 C20 13.5(10) . . . 4_575 ?
C17A O5 C17A C18A -113.7(8) 4_575 . . . ?
C17 O5 C17A C18A -39.5(10) . . . . ?
C17 O5 C17A C18A -85.9(7) 4_575 . . . ?
Na1 O5 C17A C18A 48.7(10) . . . . ?
O5 C17A C18A O4 -56.0(11) . . . . ?
C19 O4 C18A C17A 152.9(9) . . . . ?
C18 O4 C18A C17A -76.1(10) . . . . ?
C19A O4 C18A C17A 151.5(8) . . . . ?
Na1 O4 C18A C17A 33.0(8) . . . . ?
C19 O4 C19A C20A 41(3) . . . . ?
C18 O4 C19A C20A -168.0(7) . . . . ?
C18A O4 C19A C20A -142.8(8) . . . . ?
Na1 O4 C19A C20A -29.9(10) . . . . ?
C20 O3 C20A C19A 76.8(6) 4_575 . . . ?
C20 O3 C20A C19A 51.3(6) . . . . ?
C20A O3 C20A C19A 110.1(8) 4_575 . . . ?
Na1 O3 C20A C19A -51.0(6) . . . . ?
O4 C19A C20A O3 54.2(9) . . . . ?
C28 O9 C21 C22 -149.6(12) . . . . ?
Na1 O9 C21 C22 -18.6(8) . . . . ?
C23 O6 C22 C21 67.4(11) . . . . ?
Na1 O6 C22 C21 -51.5(8) . . . . ?
O9 C21 C22 O6 52.2(9) . . . . ?
C22 O6 C23 C24 -155.0(10) . . . . ?
Na1 O6 C23 C24 -40.9(9) . . . . ?
O6 C23 C24 O7 51.8(13) . . . . ?
C25 O7 C24 C23 94.1(13) . . . . ?
Na1 O7 C24 C23 -31.6(12) . . . . ?
C24 O7 C25 C26 -131.3(18) . . . . ?
Na1 O7 C25 C26 -2(2) . . . . ?
O7 C25 C26 O8 16(3) . . . . ?
C27 O8 C26 C25 116.4(18) . . . . ?
Na1 O8 C26 C25 -21(2) . . . . ?
C26 O8 C27 C28 -116.5(17) . . . . ?
Na1 O8 C27 C28 20.6(18) . . . . ?
O8 C27 C28 O9 -23(3) . . . . ?
C21 O9 C28 C27 142.8(19) . . . . ?
Na1 O9 C28 C27 14(3) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.054

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Co(aqdBF2)2(K-Dibenzocrown)2
_database_code_depnum_ccdc_archive 'CCDC 1052418'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H76 B2 Co F4 K2 N6 O17'
_chemical_formula_weight         1532.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   15.568(6)
_cell_length_b                   20.730(8)
_cell_length_c                   22.817(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.249(7)
_cell_angle_gamma                90
_cell_volume                     7333(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Shard
_exptl_crystal_colour            Dark-Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.275
_exptl_absorpt_coefficient_mu    3.546
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.848342
_exptl_absorpt_correction_T_max  1.082346
_exptl_absorpt_process_details   
;
CrysAlisPro. Agilent Technologies (2013). Agilent Technologies UK

Ltd., Oxford, UK, SuperNova CCD System, CrysAlicPro Software 

System, 1.171.37.31.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41979
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         73.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14423
_reflns_number_gt                11965
_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-2013 (Sheldrick, 2013)'
_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)+(0.0803P)²+4.7047P] 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         14423
_refine_ls_number_parameters     941
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.051
_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 0.92804(16) 0.57510(13) 0.74319(11) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.85518(17) 0.53379(13) 0.72324(11) 0.0370(5) Uani 1 1 d . . . . .
C3 C 0.87122(18) 0.50614(14) 0.66607(11) 0.0409(6) Uani 1 1 d . . . . .
C4 C 0.8251(2) 0.46831(15) 0.62402(13) 0.0500(7) Uani 1 1 d . . . . .
H4 H 0.7693 0.4548 0.6289 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8666(3) 0.45077(18) 0.57273(14) 0.0604(9) Uani 1 1 d . . . . .
H5 H 0.8359 0.4259 0.5440 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9497(3) 0.46891(19) 0.56375(13) 0.0614(9) Uani 1 1 d . . . . .
H6 H 0.9746 0.4541 0.5308 0.074 Uiso 1 1 calc R U . . .
C7 C 0.9982(2) 0.51063(17) 0.60503(12) 0.0517(7) Uani 1 1 d . . . . .
C8 C 1.0828(2) 0.53617(19) 0.60158(13) 0.0592(9) Uani 1 1 d . . . . .
H8 H 1.1140 0.5248 0.5703 0.071 Uiso 1 1 calc R U . . .
C9 C 1.1184(2) 0.57779(19) 0.64457(14) 0.0562(8) Uani 1 1 d . . . . .
H9 H 1.1732 0.5944 0.6410 0.067 Uiso 1 1 calc R U . . .
C10 C 1.07433(19) 0.59640(16) 0.69447(13) 0.0463(6) Uani 1 1 d . . . . .
H10 H 1.0996 0.6251 0.7223 0.056 Uiso 1 1 calc R U . . .
C11 C 0.99325(18) 0.57073(14) 0.70036(11) 0.0401(6) Uani 1 1 d . . . . .
C12 C 0.95596(18) 0.52817(14) 0.65493(11) 0.0418(6) Uani 1 1 d . . . . .
C13 C 0.74633(17) 0.67250(13) 0.90032(11) 0.0376(5) Uani 1 1 d . . . . .
C14 C 0.67522(17) 0.63032(14) 0.87961(12) 0.0394(6) Uani 1 1 d . . . . .
C15 C 0.59619(18) 0.65224(15) 0.90404(12) 0.0430(6) Uani 1 1 d . . . . .
C16 C 0.50972(19) 0.63405(17) 0.89847(15) 0.0518(7) Uani 1 1 d . . . . .
H16 H 0.4906 0.5992 0.8752 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4511(2) 0.67115(19) 0.93002(17) 0.0609(9) Uani 1 1 d . . . . .
H17 H 0.3931 0.6597 0.9263 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4765(2) 0.72276(19) 0.96547(15) 0.0600(9) Uani 1 1 d . . . . .
H18 H 0.4358 0.7449 0.9851 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5656(2) 0.74272(16) 0.97242(14) 0.0512(7) Uani 1 1 d . . . . .
C20 C 0.6026(2) 0.79525(17) 1.00688(14) 0.0565(8) Uani 1 1 d . . . . .
H20 H 0.5680 0.8203 1.0290 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6897(2) 0.80898(17) 1.00739(13) 0.0536(7) Uani 1 1 d . . . . .
H21 H 0.7124 0.8427 1.0309 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7464(2) 0.77332(15) 0.97313(12) 0.0457(6) Uani 1 1 d . . . . .
H22 H 0.8041 0.7849 0.9730 0.055 Uiso 1 1 calc R U . . .
C23 C 0.71332(18) 0.72103(14) 0.94006(11) 0.0402(6) Uani 1 1 d . . . . .
C24 C 0.62260(19) 0.70665(15) 0.94061(12) 0.0440(6) Uani 1 1 d . . . . .
C25 C 0.56146(18) 0.42884(14) 0.54785(14) 0.0468(7) Uani 1 1 d . . . . .
C26 C 0.60902(18) 0.48680(14) 0.54228(14) 0.0458(6) Uani 1 1 d . . . . .
C27 C 0.64666(19) 0.49932(17) 0.49021(15) 0.0531(7) Uani 1 1 d . . . . .
H27 H 0.6778 0.5372 0.4864 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6376(2) 0.45455(19) 0.44318(16) 0.0619(9) Uani 1 1 d . . . . .
H28 H 0.6634 0.4628 0.4088 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5904(2) 0.39868(19) 0.44826(17) 0.0633(9) Uani 1 1 d . . . . .
H29 H 0.5837 0.3697 0.4170 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5526(2) 0.38563(16) 0.50074(17) 0.0574(8) Uani 1 1 d . . . . .
H30 H 0.5213 0.3478 0.5041 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6582(2) 0.58845(14) 0.58517(15) 0.0496(7) Uani 1 1 d . . . . .
H31A H 0.6256 0.6152 0.5562 0.059 Uiso 1 1 calc R U . . .
H31B H 0.7148 0.5809 0.5720 0.059 Uiso 1 1 calc R U . . .
C32 C 0.66691(19) 0.62203(15) 0.64373(15) 0.0514(7) Uani 1 1 d . . . . .
H32A H 0.6998 0.5951 0.6725 0.062 Uiso 1 1 calc R U . . .
H32B H 0.6980 0.6622 0.6404 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5918(3) 0.67110(17) 0.71721(15) 0.0614(9) Uani 1 1 d . . . . .
H33A H 0.6279 0.7087 0.7129 0.074 Uiso 1 1 calc R U . . .
H33B H 0.6190 0.6446 0.7487 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5045(3) 0.69176(19) 0.73197(19) 0.0755(11) Uani 1 1 d . . . . .
H34A H 0.5094 0.7162 0.7684 0.091 Uiso 1 1 calc R U . . .
H34B H 0.4778 0.7191 0.7009 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3766(3) 0.6433(2) 0.76344(17) 0.0728(11) Uani 1 1 d . . . . .
C36 C 0.3439(3) 0.7034(3) 0.7803(2) 0.0955(16) Uani 1 1 d . . . . .
H36 H 0.3738 0.7411 0.7735 0.115 Uiso 1 1 calc R U . . .
C37 C 0.2673(4) 0.7064(4) 0.8070(2) 0.109(2) Uani 1 1 d . . . . .
H37 H 0.2462 0.7462 0.8179 0.131 Uiso 1 1 calc R U . . .
C38 C 0.2229(3) 0.6518(4) 0.81746(19) 0.100(2) Uani 1 1 d . . . . .
H38 H 0.1722 0.6549 0.8358 0.120 Uiso 1 1 calc R U . . .
C39 C 0.2526(3) 0.5894(3) 0.8007(2) 0.102(2) Uani 1 1 d . . . . .
H39 H 0.2214 0.5524 0.8075 0.122 Uiso 1 1 calc R U . . .
C40 C 0.3312(2) 0.5860(3) 0.77358(17) 0.0812(14) Uani 1 1 d . . . . .
C41 C 0.3181(3) 0.4694(3) 0.7577(2) 0.0893(15) Uani 1 1 d . . . . .
H41A H 0.2675 0.4718 0.7296 0.107 Uiso 1 1 calc R U . . .
H41B H 0.2991 0.4639 0.7967 0.107 Uiso 1 1 calc R U . . .
C42 C 0.3738(3) 0.4131(2) 0.74311(19) 0.0782(12) Uani 1 1 d . . . . .
H42A H 0.4266 0.4135 0.7692 0.094 Uiso 1 1 calc R U . . .
H42B H 0.3437 0.3732 0.7496 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4488(2) 0.36143(17) 0.66973(18) 0.0640(9) Uani 1 1 d . . . . .
H43A H 0.4184 0.3214 0.6755 0.077 Uiso 1 1 calc R U . . .
H43B H 0.5010 0.3616 0.6964 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4724(2) 0.36477(15) 0.60698(16) 0.0571(8) Uani 1 1 d . . . . .
H44A H 0.5033 0.3260 0.5974 0.068 Uiso 1 1 calc R U . . .
H44B H 0.4207 0.3680 0.5801 0.068 Uiso 1 1 calc R U . . .
C45 C 0.93580(19) 0.35688(15) 0.72141(13) 0.0473(7) Uani 1 1 d . . . . .
C46 C 0.98482(19) 0.39351(15) 0.76514(13) 0.0464(6) Uani 1 1 d . . . . .
C47 C 1.0705(2) 0.40839(18) 0.75729(17) 0.0607(9) Uani 1 1 d . . . . .
H47 H 1.1034 0.4323 0.7856 0.073 Uiso 1 1 calc R U . . .
C48 C 1.1072(3) 0.3871(2) 0.7065(2) 0.0767(11) Uani 1 1 d . . . . .
H48 H 1.1645 0.3969 0.7016 0.092 Uiso 1 1 calc R U . . .
C49 C 1.0589(3) 0.3519(2) 0.66360(18) 0.0732(11) Uani 1 1 d . . . . .
H49 H 1.0834 0.3385 0.6300 0.088 Uiso 1 1 calc R U . . .
C50 C 0.9732(2) 0.33647(18) 0.67108(15) 0.0575(8) Uani 1 1 d . . . . .
H50 H 0.9408 0.3126 0.6425 0.069 Uiso 1 1 calc R U . . .
C51 C 0.9868(2) 0.45158(14) 0.85783(13) 0.0478(7) Uani 1 1 d . . . . .
H51A H 1.0060 0.4911 0.8404 0.057 Uiso 1 1 calc R U . . .
H51B H 1.0370 0.4289 0.8757 0.057 Uiso 1 1 calc R U . . .
C52 C 0.9263(2) 0.46722(13) 0.90406(13) 0.0475(7) Uani 1 1 d . . . . .
H52A H 0.9548 0.4958 0.9334 0.057 Uiso 1 1 calc R U . . .
H52B H 0.8755 0.4890 0.8860 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8453(2) 0.41970(14) 0.97746(13) 0.0462(6) Uani 1 1 d . . . . .
H53A H 0.7933 0.4413 0.9611 0.055 Uiso 1 1 calc R U . . .
H53B H 0.8740 0.4474 1.0074 0.055 Uiso 1 1 calc R U . . .
C54 C 0.8219(2) 0.35604(15) 1.00479(12) 0.0467(6) Uani 1 1 d . . . . .
H54A H 0.8737 0.3316 1.0166 0.056 Uiso 1 1 calc R U . . .
H54B H 0.7915 0.3638 1.0394 0.056 Uiso 1 1 calc R U . . .
C55 C 0.73905(17) 0.25943(14) 0.97708(13) 0.0417(6) Uani 1 1 d . . . . .
C56 C 0.75855(19) 0.23093(16) 1.03218(14) 0.0485(7) Uani 1 1 d . . . . .
H56 H 0.7945 0.2520 1.0608 0.058 Uiso 1 1 calc R U . . .
C57 C 0.7235(2) 0.16973(16) 1.04429(16) 0.0549(8) Uani 1 1 d . . . . .
H57 H 0.7371 0.1507 1.0809 0.066 Uiso 1 1 calc R U . . .
C58 C 0.6695(2) 0.13823(16) 1.00251(17) 0.0571(8) Uani 1 1 d . . . . .
H58 H 0.6455 0.0987 1.0113 0.068 Uiso 1 1 calc R U . . .
C59 C 0.65056(19) 0.16598(15) 0.94631(16) 0.0506(7) Uani 1 1 d . . . . .
H59 H 0.6148 0.1444 0.9179 0.061 Uiso 1 1 calc R U . . .
C60 C 0.68563(17) 0.22614(13) 0.93324(13) 0.0416(6) Uani 1 1 d . . . . .
C61 C 0.62195(19) 0.22378(15) 0.83202(14) 0.0493(7) Uani 1 1 d . . . . .
H61A H 0.5639 0.2165 0.8428 0.059 Uiso 1 1 calc R U . . .
H61B H 0.6477 0.1824 0.8245 0.059 Uiso 1 1 calc R U . . .
C62 C 0.61987(18) 0.26611(15) 0.77787(14) 0.0499(7) Uani 1 1 d . . . . .
H62A H 0.5817 0.2474 0.7464 0.060 Uiso 1 1 calc R U . . .
H62B H 0.5981 0.3085 0.7866 0.060 Uiso 1 1 calc R U . . .
C63 C 0.70756(19) 0.30818(15) 0.70591(12) 0.0483(7) Uani 1 1 d . . . . .
H63A H 0.6882 0.3520 0.7119 0.058 Uiso 1 1 calc R U . . .
H63B H 0.6693 0.2887 0.6749 0.058 Uiso 1 1 calc R U . . .
C64 C 0.7980(2) 0.30898(16) 0.68830(12) 0.0486(7) Uani 1 1 d . . . . .
H64A H 0.8191 0.2652 0.6851 0.058 Uiso 1 1 calc R U . . .
H64B H 0.7994 0.3299 0.6504 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9971(3) 0.2830(2) 0.93123(17) 0.0700(11) Uani 1 1 d . . . . .
C66 C 1.0707(3) 0.3163(2) 0.96291(18) 0.0796(12) Uani 1 1 d . . . . .
H66A H 1.0539 0.3592 0.9728 0.119 Uiso 1 1 calc R U . . .
H66B H 1.1175 0.3185 0.9383 0.119 Uiso 1 1 calc R U . . .
H66C H 1.0889 0.2930 0.9982 0.119 Uiso 1 1 calc R U . . .
C67 C 0.2466(4) 0.4537(3) 0.9350(2) 0.0946(15) Uani 1 1 d . . . . .
C68 C 0.3020(6) 0.4393(5) 0.9822(4) 0.194(5) Uani 1 1 d . . . . .
H68A H 0.3486 0.4698 0.9850 0.292 Uiso 1 1 calc R U . . .
H68B H 0.3244 0.3966 0.9778 0.292 Uiso 1 1 calc R U . . .
H68C H 0.2723 0.4413 1.0172 0.292 Uiso 1 1 calc R U . . .
C69 C 0.2625(8) 0.2896(7) 0.8528(4) 0.245(7) Uani 1 1 d . U . . .
H69A H 0.2397 0.3098 0.8168 0.367 Uiso 1 1 calc R U . . .
H69B H 0.2402 0.3109 0.8856 0.367 Uiso 1 1 calc R U . . .
H69C H 0.2457 0.2450 0.8524 0.367 Uiso 1 1 calc R U . . .
C70 C 0.3773(13) 0.2953(4) 0.8595(4) 0.281(8) Uani 1 1 d . U . . .
H70A H 0.4001 0.2593 0.8832 0.338 Uiso 1 1 calc R U . . .
H70B H 0.3968 0.2901 0.8206 0.338 Uiso 1 1 calc R U . . .
C71 C 0.5051(4) 0.3717(4) 0.8946(3) 0.131(3) Uani 1 1 d . U . . .
H71A H 0.5258 0.3720 0.8558 0.157 Uiso 1 1 calc R U . . .
H71B H 0.5322 0.3351 0.9154 0.157 Uiso 1 1 calc R U . . .
C72 C 0.5403(8) 0.4310(5) 0.9255(4) 0.200(5) Uani 1 1 d . U . . .
H72A H 0.5304 0.4287 0.9664 0.300 Uiso 1 1 calc R U . . .
H72B H 0.5120 0.4683 0.9081 0.300 Uiso 1 1 calc R U . . .
H72C H 0.6011 0.4339 0.9219 0.300 Uiso 1 1 calc R U . . .
N1 N 0.91670(13) 0.60524(10) 0.79381(9) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.79341(14) 0.53296(11) 0.76000(9) 0.0366(5) Uani 1 1 d . . . . .
N3 N 0.82032(13) 0.65690(11) 0.87772(9) 0.0345(4) Uani 1 1 d . . . . .
N4 N 0.69809(14) 0.58402(11) 0.84344(10) 0.0375(5) Uani 1 1 d . . . . .
N5 N 0.9374(3) 0.25802(18) 0.9074(2) 0.1004(14) Uani 1 1 d . . . . .
N6 N 0.2051(4) 0.4660(5) 0.8934(3) 0.196(4) Uani 1 1 d . . . . .
O1 O 0.98096(11) 0.64944(9) 0.81453(8) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.89190(11) 0.69763(9) 0.89110(8) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.71918(12) 0.49601(10) 0.74308(8) 0.0428(4) Uani 1 1 d . . . . .
O4 O 0.63140(11) 0.54288(9) 0.81927(9) 0.0422(4) Uani 1 1 d . . . . .
O5 O 0.61390(13) 0.52710(9) 0.59110(9) 0.0465(5) Uani 1 1 d . . . . .
O6 O 0.52662(13) 0.42116(9) 0.60133(10) 0.0489(5) Uani 1 1 d . . . . .
O7 O 0.39496(15) 0.41544(12) 0.68307(11) 0.0603(6) Uani 1 1 d . . . . .
O8 O 0.58358(14) 0.63503(10) 0.66329(9) 0.0501(5) Uani 1 1 d . . . . .
O9 O 0.36804(15) 0.52796(15) 0.75553(12) 0.0735(7) Uani 1 1 d . . . . .
O10 O 0.45211(17) 0.63440(14) 0.73831(12) 0.0694(7) Uani 1 1 d . . . . .
O11 O 0.85173(13) 0.34401(10) 0.73278(8) 0.0461(5) Uani 1 1 d . . . . .
O12 O 0.94150(13) 0.41165(10) 0.81292(9) 0.0452(5) Uani 1 1 d . . . . .
O13 O 0.90123(13) 0.40825(8) 0.93190(8) 0.0412(4) Uani 1 1 d . . . . .
O14 O 0.70525(12) 0.27156(10) 0.75973(9) 0.0454(4) Uani 1 1 d . . . . .
O15 O 0.67302(12) 0.25717(9) 0.87919(9) 0.0439(4) Uani 1 1 d . . . . .
O16 O 0.76717(12) 0.32003(9) 0.96111(8) 0.0434(4) Uani 1 1 d . . . . .
O20 O 0.4175(5) 0.3586(3) 0.8868(2) 0.178(2) Uani 1 1 d . . . . .
F1 F 1.03869(10) 0.71452(7) 0.89011(7) 0.0426(3) Uani 1 1 d . . . . .
F2 F 0.99281(10) 0.61220(7) 0.91384(7) 0.0403(3) Uani 1 1 d . . . . .
F3 F 0.59332(11) 0.44937(9) 0.76841(8) 0.0533(4) Uani 1 1 d . . . . .
F4 F 0.71171(11) 0.44568(8) 0.83688(7) 0.0483(4) Uani 1 1 d . . . . .
K1 K 0.80420(4) 0.33991(3) 0.84583(2) 0.04046(14) Uani 1 1 d . . . . .
K2 K 0.50933(4) 0.52059(3) 0.68507(3) 0.05387(17) Uani 1 1 d . . . . .
Co1 Co 0.80987(3) 0.59105(2) 0.82223(2) 0.03303(11) Uani 1 1 d . . . . .
B1 B 0.97509(18) 0.66667(14) 0.87756(13) 0.0349(6) Uani 1 1 d . . . . .
B2 B 0.6662(2) 0.48397(16) 0.79326(15) 0.0423(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(3) . ?
C1 C2 1.460(4) . ?
C1 C11 1.475(4) . ?
C2 N2 1.333(4) . ?
C2 C3 1.467(4) . ?
C3 C4 1.387(4) . ?
C3 C12 1.440(4) . ?
C4 C5 1.434(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.414(4) . ?
C7 C8 1.427(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.435(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.442(4) . ?
C13 N3 1.344(3) . ?
C13 C14 1.455(4) . ?
C13 C23 1.478(4) . ?
C14 N4 1.335(4) . ?
C14 C15 1.468(4) . ?
C15 C16 1.393(4) . ?
C15 C24 1.440(4) . ?
C16 C17 1.437(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.442(5) . ?
C18 H18 0.9300 . ?
C19 C24 1.411(4) . ?
C19 C20 1.433(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.437(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.445(4) . ?
C25 O6 1.389(4) . ?
C25 C30 1.396(5) . ?
C25 C26 1.423(4) . ?
C26 O5 1.389(4) . ?
C26 C27 1.396(5) . ?
C27 C28 1.416(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.408(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O5 1.459(3) . ?
C31 C32 1.502(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O8 1.436(4) . ?
C32 K2 3.428(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O8 1.435(4) . ?
C33 C34 1.493(6) . ?
C33 K2 3.428(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O10 1.457(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O10 1.367(5) . ?
C35 C40 1.411(7) . ?
C35 C36 1.412(6) . ?
C36 C37 1.390(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.437(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.423(6) . ?
C39 H39 0.9300 . ?
C40 O9 1.411(6) . ?
C41 O9 1.444(5) . ?
C41 C42 1.509(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O7 1.439(5) . ?
C42 K2 3.417(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O7 1.448(5) . ?
C43 C44 1.512(5) . ?
C43 K2 3.440(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O6 1.454(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O11 1.383(4) . ?
C45 C50 1.400(5) . ?
C45 C46 1.420(4) . ?
C46 O12 1.385(4) . ?
C46 C47 1.397(5) . ?
C47 C48 1.409(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O12 1.449(3) . ?
C51 C52 1.511(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O13 1.448(3) . ?
C52 K1 3.447(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O13 1.436(4) . ?
C53 C54 1.518(4) . ?
C53 K1 3.437(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O16 1.456(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 O16 1.390(3) . ?
C55 C56 1.397(4) . ?
C55 C60 1.420(4) . ?
C56 C57 1.418(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.377(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.412(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.404(4) . ?
C59 H59 0.9300 . ?
C60 O15 1.389(4) . ?
C61 O15 1.454(3) . ?
C61 C62 1.513(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O14 1.432(4) . ?
C62 K1 3.488(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 O14 1.447(4) . ?
C63 C64 1.499(4) . ?
C63 K1 3.466(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O11 1.450(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 N5 1.156(6) . ?
C65 C66 1.469(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N6 1.129(7) . ?
C67 C68 1.348(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.783(18) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O20 1.560(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 O20 1.386(9) . ?
C71 C72 1.495(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N1 O1 1.406(3) . ?
N1 Co1 1.863(2) . ?
N2 O3 1.410(3) . ?
N2 Co1 1.861(2) . ?
N3 O2 1.409(3) . ?
N3 Co1 1.859(2) . ?
N4 O4 1.416(3) . ?
N4 Co1 1.854(2) . ?
N5 K1 2.936(4) . ?
O1 B1 1.493(3) . ?
O2 B1 1.503(3) . ?
O3 B2 1.492(4) . ?
O4 B2 1.482(4) . ?
O5 K2 2.811(2) . ?
O6 K2 2.840(2) . ?
O7 K2 2.812(2) . ?
O8 K2 2.705(2) . ?
O9 K2 2.845(3) . ?
O10 K2 2.834(3) . ?
O11 K1 2.749(2) . ?
O12 K1 2.764(2) . ?
O13 K1 2.757(2) . ?
O14 K1 2.773(2) . ?
O15 K1 2.824(2) . ?
O16 K1 2.775(2) . ?
F1 B1 1.412(3) . ?
F2 B1 1.412(3) . ?
F3 B2 1.416(3) . ?
F3 K2 2.655(2) . ?
F4 B2 1.412(4) . ?
F4 K1 2.6208(19) . ?
K2 B2 3.396(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.5(2) . . ?
N1 C1 C11 138.9(3) . . ?
C2 C1 C11 108.6(2) . . ?
N2 C2 C1 113.3(2) . . ?
N2 C2 C3 138.2(3) . . ?
C1 C2 C3 108.4(2) . . ?
C4 C3 C12 118.8(3) . . ?
C4 C3 C2 135.8(3) . . ?
C12 C3 C2 105.4(2) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 123.3(3) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C12 C7 C8 116.7(3) . . ?
C12 C7 C6 115.2(3) . . ?
C8 C7 C6 128.2(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 122.7(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 C1 136.7(3) . . ?
C12 C11 C1 104.9(2) . . ?
C7 C12 C3 124.2(3) . . ?
C7 C12 C11 123.3(3) . . ?
C3 C12 C11 112.5(2) . . ?
N3 C13 C14 112.6(2) . . ?
N3 C13 C23 139.3(3) . . ?
C14 C13 C23 108.1(2) . . ?
N4 C14 C13 113.2(2) . . ?
N4 C14 C15 137.5(3) . . ?
C13 C14 C15 109.3(2) . . ?
C16 C15 C24 119.2(3) . . ?
C16 C15 C14 135.9(3) . . ?
C24 C15 C14 104.9(2) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 123.3(3) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C24 C19 C20 116.4(3) . . ?
C24 C19 C18 115.8(3) . . ?
C20 C19 C18 127.8(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 122.7(3) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C13 136.9(3) . . ?
C24 C23 C13 105.1(2) . . ?
C19 C24 C15 123.6(3) . . ?
C19 C24 C23 123.8(3) . . ?
C15 C24 C23 112.6(2) . . ?
O6 C25 C30 125.7(3) . . ?
O6 C25 C26 115.0(3) . . ?
C30 C25 C26 119.3(3) . . ?
O5 C26 C27 125.0(3) . . ?
O5 C26 C25 115.3(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.8(3) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O5 C31 C32 109.1(2) . . ?
O5 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O8 C32 C31 110.7(2) . . ?
O8 C32 K2 48.69(13) . . ?
C31 C32 K2 87.24(16) . . ?
O8 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
K2 C32 H32A 79.0 . . ?
O8 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
K2 C32 H32B 157.3 . . ?
H32A C32 H32B 108.1 . . ?
O8 C33 C34 109.3(3) . . ?
O8 C33 K2 48.70(14) . . ?
C34 C33 K2 88.8(2) . . ?
O8 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
K2 C33 H33A 156.7 . . ?
O8 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
K2 C33 H33B 76.8 . . ?
H33A C33 H33B 108.3 . . ?
O10 C34 C33 108.5(3) . . ?
O10 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O10 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O10 C35 C40 114.7(4) . . ?
O10 C35 C36 125.3(5) . . ?
C40 C35 C36 120.0(4) . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.5(5) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
O9 C40 C35 116.6(3) . . ?
O9 C40 C39 123.9(5) . . ?
C35 C40 C39 119.5(5) . . ?
O9 C41 C42 108.6(3) . . ?
O9 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O9 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
O7 C42 C41 111.8(4) . . ?
O7 C42 K2 53.58(15) . . ?
C41 C42 K2 88.2(2) . . ?
O7 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
K2 C42 H42A 73.4 . . ?
O7 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
K2 C42 H42B 160.1 . . ?
H42A C42 H42B 107.9 . . ?
O7 C43 C44 111.1(3) . . ?
O7 C43 K2 52.81(14) . . ?
C44 C43 K2 87.97(18) . . ?
O7 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
K2 C43 H43A 159.8 . . ?
O7 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
K2 C43 H43B 74.1 . . ?
H43A C43 H43B 108.0 . . ?
O6 C44 C43 108.3(3) . . ?
O6 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O6 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O11 C45 C50 124.6(3) . . ?
O11 C45 C46 115.4(3) . . ?
C50 C45 C46 120.1(3) . . ?
O12 C46 C47 125.5(3) . . ?
O12 C46 C45 115.4(3) . . ?
C47 C46 C45 119.1(3) . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.7(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.8(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C45 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
O12 C51 C52 108.8(2) . . ?
O12 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O12 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C51 109.6(2) . . ?
O13 C52 K1 50.29(12) . . ?
C51 C52 K1 85.60(15) . . ?
O13 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
K1 C52 H52A 159.2 . . ?
O13 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
K1 C52 H52B 78.1 . . ?
H52A C52 H52B 108.2 . . ?
O13 C53 C54 109.8(2) . . ?
O13 C53 K1 50.54(12) . . ?
C54 C53 K1 84.73(16) . . ?
O13 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
K1 C53 H53A 78.7 . . ?
O13 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
K1 C53 H53B 159.7 . . ?
H53A C53 H53B 108.2 . . ?
O16 C54 C53 108.2(2) . . ?
O16 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O16 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O16 C55 C56 124.8(3) . . ?
O16 C55 C60 115.6(2) . . ?
C56 C55 C60 119.6(3) . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 120.0(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
O15 C60 C59 125.0(3) . . ?
O15 C60 C55 115.3(2) . . ?
C59 C60 C55 119.7(3) . . ?
O15 C61 C62 107.3(2) . . ?
O15 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O15 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
O14 C62 C61 109.3(2) . . ?
O14 C62 K1 49.18(12) . . ?
C61 C62 K1 86.33(15) . . ?
O14 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
K1 C62 H62A 158.1 . . ?
O14 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
K1 C62 H62B 78.4 . . ?
H62A C62 H62B 108.3 . . ?
O14 C63 C64 109.3(2) . . ?
O14 C63 K1 50.22(11) . . ?
C64 C63 K1 84.58(15) . . ?
O14 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
K1 C63 H63A 78.9 . . ?
O14 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
K1 C63 H63B 159.5 . . ?
H63A C63 H63B 108.3 . . ?
O11 C64 C63 108.3(2) . . ?
O11 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O11 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
N5 C65 C66 177.7(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C68 175.2(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O20 C70 C69 116.9(9) . . ?
O20 C70 H70A 108.1 . . ?
C69 C70 H70A 108.1 . . ?
O20 C70 H70B 108.1 . . ?
C69 C70 H70B 108.1 . . ?
H70A C70 H70B 107.3 . . ?
O20 C71 C72 122.4(7) . . ?
O20 C71 H71A 106.7 . . ?
C72 C71 H71A 106.7 . . ?
O20 C71 H71B 106.7 . . ?
C72 C71 H71B 106.7 . . ?
H71A C71 H71B 106.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 O1 116.6(2) . . ?
C1 N1 Co1 114.77(17) . . ?
O1 N1 Co1 128.04(16) . . ?
C2 N2 O3 117.1(2) . . ?
C2 N2 Co1 114.50(18) . . ?
O3 N2 Co1 127.76(16) . . ?
C13 N3 O2 117.5(2) . . ?
C13 N3 Co1 114.42(17) . . ?
O2 N3 Co1 127.29(15) . . ?
C14 N4 O4 116.5(2) . . ?
C14 N4 Co1 114.50(18) . . ?
O4 N4 Co1 128.17(17) . . ?
C65 N5 K1 117.9(3) . . ?
N1 O1 B1 112.05(18) . . ?
N3 O2 B1 112.27(18) . . ?
N2 O3 B2 112.17(19) . . ?
N4 O4 B2 111.75(19) . . ?
C26 O5 C31 116.2(2) . . ?
C26 O5 K2 126.14(16) . . ?
C31 O5 K2 115.11(18) . . ?
C25 O6 C44 116.5(2) . . ?
C25 O6 K2 125.20(16) . . ?
C44 O6 K2 115.6(2) . . ?
C42 O7 C43 111.2(3) . . ?
C42 O7 K2 102.1(2) . . ?
C43 O7 K2 102.98(17) . . ?
C33 O8 C32 110.6(2) . . ?
C33 O8 K2 107.80(18) . . ?
C32 O8 K2 107.82(16) . . ?
C40 O9 C41 118.2(3) . . ?
C40 O9 K2 124.5(3) . . ?
C41 O9 K2 114.9(2) . . ?
C35 O10 C34 116.3(3) . . ?
C35 O10 K2 127.5(3) . . ?
C34 O10 K2 115.9(2) . . ?
C45 O11 C64 117.4(2) . . ?
C45 O11 K1 121.50(16) . . ?
C64 O11 K1 116.99(17) . . ?
C46 O12 C51 118.1(2) . . ?
C46 O12 K1 120.80(17) . . ?
C51 O12 K1 116.96(17) . . ?
C53 O13 C52 112.6(2) . . ?
C53 O13 K1 105.76(15) . . ?
C52 O13 K1 105.88(15) . . ?
C62 O14 C63 112.5(2) . . ?
C62 O14 K1 107.80(16) . . ?
C63 O14 K1 106.14(15) . . ?
C60 O15 C61 117.4(2) . . ?
C60 O15 K1 118.27(15) . . ?
C61 O15 K1 116.72(17) . . ?
C55 O16 C54 117.5(2) . . ?
C55 O16 K1 118.73(16) . . ?
C54 O16 K1 114.43(16) . . ?
C71 O20 C70 124.8(9) . . ?
B2 F3 K2 109.21(17) . . ?
B2 F4 K1 139.64(17) . . ?
F4 K1 O11 95.40(6) . . ?
F4 K1 O13 83.51(6) . . ?
O11 K1 O13 118.39(7) . . ?
F4 K1 O12 87.81(7) . . ?
O11 K1 O12 56.44(6) . . ?
O13 K1 O12 61.98(6) . . ?
F4 K1 O14 96.12(6) . . ?
O11 K1 O14 62.01(7) . . ?
O13 K1 O14 179.46(7) . . ?
O12 K1 O14 118.42(7) . . ?
F4 K1 O16 92.17(6) . . ?
O11 K1 O16 172.40(7) . . ?
O13 K1 O16 63.18(6) . . ?
O12 K1 O16 124.78(6) . . ?
O14 K1 O16 116.47(7) . . ?
F4 K1 O15 97.09(6) . . ?
O11 K1 O15 122.34(6) . . ?
O13 K1 O15 118.85(6) . . ?
O12 K1 O15 175.09(6) . . ?
O14 K1 O15 60.79(6) . . ?
O16 K1 O15 55.68(6) . . ?
F4 K1 N5 151.63(9) . . ?
O11 K1 N5 103.17(11) . . ?
O13 K1 N5 68.86(9) . . ?
O12 K1 N5 84.91(12) . . ?
O14 K1 N5 111.46(9) . . ?
O16 K1 N5 70.09(11) . . ?
O15 K1 N5 90.94(11) . . ?
F4 K1 C53 73.89(7) . . ?
O11 K1 C53 139.50(7) . . ?
O13 K1 C53 23.70(7) . . ?
O12 K1 C53 83.78(7) . . ?
O14 K1 C53 155.79(7) . . ?
O16 K1 C53 44.05(7) . . ?
O15 K1 C53 97.94(7) . . ?
N5 K1 C53 78.07(10) . . ?
F4 K1 C52 70.69(7) . . ?
O11 K1 C52 98.72(7) . . ?
O13 K1 C52 23.82(6) . . ?
O12 K1 C52 43.92(7) . . ?
O14 K1 C52 156.28(7) . . ?
O16 K1 C52 84.46(7) . . ?
O15 K1 C52 138.42(7) . . ?
N5 K1 C52 85.28(10) . . ?
C53 K1 C52 40.78(8) . . ?
F4 K1 C63 84.14(7) . . ?
O11 K1 C63 43.36(7) . . ?
O13 K1 C63 156.50(7) . . ?
O12 K1 C63 97.66(7) . . ?
O14 K1 C63 23.64(7) . . ?
O16 K1 C63 137.29(7) . . ?
O15 K1 C63 82.49(7) . . ?
N5 K1 C63 123.99(10) . . ?
C53 K1 C63 157.93(8) . . ?
C52 K1 C63 132.69(7) . . ?
F4 K1 C62 84.75(7) . . ?
O11 K1 C62 82.97(7) . . ?
O13 K1 C62 156.47(7) . . ?
O12 K1 C62 137.78(7) . . ?
O14 K1 C62 23.02(7) . . ?
O16 K1 C62 97.03(7) . . ?
O15 K1 C62 42.91(7) . . ?
N5 K1 C62 118.38(10) . . ?
C53 K1 C62 132.79(8) . . ?
C52 K1 C62 155.44(8) . . ?
C63 K1 C62 40.27(8) . . ?
F3 K2 O8 115.38(6) . . ?
F3 K2 O5 106.93(7) . . ?
O8 K2 O5 62.02(6) . . ?
F3 K2 O7 81.38(7) . . ?
O8 K2 O7 163.21(7) . . ?
O5 K2 O7 115.77(7) . . ?
F3 K2 O10 108.03(8) . . ?
O8 K2 O10 60.33(8) . . ?
O5 K2 O10 120.90(8) . . ?
O7 K2 O10 115.39(9) . . ?
F3 K2 O6 90.43(7) . . ?
O8 K2 O6 116.39(7) . . ?
O5 K2 O6 54.87(6) . . ?
O7 K2 O6 61.67(7) . . ?
O10 K2 O6 160.96(7) . . ?
F3 K2 O9 88.89(8) . . ?
O8 K2 O9 114.98(8) . . ?
O5 K2 O9 163.74(8) . . ?
O7 K2 O9 61.95(8) . . ?
O10 K2 O9 54.80(9) . . ?
O6 K2 O9 123.02(8) . . ?
F3 K2 B2 23.19(7) . . ?
O8 K2 B2 92.22(7) . . ?
O5 K2 B2 97.88(8) . . ?
O7 K2 B2 104.52(8) . . ?
O10 K2 B2 96.19(8) . . ?
O6 K2 B2 102.75(8) . . ?
O9 K2 B2 98.22(9) . . ?
F3 K2 C42 68.96(9) . . ?
O8 K2 C42 158.79(10) . . ?
O5 K2 C42 138.41(10) . . ?
O7 K2 C42 24.31(9) . . ?
O10 K2 C42 98.46(11) . . ?
O6 K2 C42 83.54(10) . . ?
O9 K2 C42 43.89(11) . . ?
B2 K2 C42 90.05(10) . . ?
F3 K2 C33 101.69(8) . . ?
O8 K2 C33 23.50(8) . . ?
O5 K2 C33 83.55(8) . . ?
O7 K2 C33 158.95(9) . . ?
O10 K2 C33 43.69(9) . . ?
O6 K2 C33 138.40(8) . . ?
O9 K2 C33 97.13(9) . . ?
B2 K2 C33 79.48(8) . . ?
C42 K2 C33 137.98(11) . . ?
F3 K2 C32 102.72(7) . . ?
O8 K2 C32 23.49(7) . . ?
O5 K2 C32 44.10(7) . . ?
O7 K2 C32 159.86(8) . . ?
O10 K2 C32 82.43(9) . . ?
O6 K2 C32 98.38(8) . . ?
O9 K2 C32 137.08(9) . . ?
B2 K2 C32 81.49(8) . . ?
C42 K2 C32 171.54(9) . . ?
C33 K2 C32 40.27(9) . . ?
F3 K2 C43 69.63(7) . . ?
O8 K2 C43 160.06(9) . . ?
O5 K2 C43 98.09(8) . . ?
O7 K2 C43 24.21(8) . . ?
O10 K2 C43 138.43(9) . . ?
O6 K2 C43 43.73(8) . . ?
O9 K2 C43 83.71(9) . . ?
B2 K2 C43 91.81(8) . . ?
C42 K2 C43 40.65(11) . . ?
C33 K2 C43 171.28(9) . . ?
C32 K2 C43 139.15(9) . . ?
N4 Co1 N3 84.59(10) . . ?
N4 Co1 N2 94.66(10) . . ?
N3 Co1 N2 172.73(9) . . ?
N4 Co1 N1 172.93(9) . . ?
N3 Co1 N1 95.50(10) . . ?
N2 Co1 N1 84.36(10) . . ?
F2 B1 F1 110.3(2) . . ?
F2 B1 O1 110.3(2) . . ?
F1 B1 O1 105.1(2) . . ?
F2 B1 O2 110.3(2) . . ?
F1 B1 O2 105.1(2) . . ?
O1 B1 O2 115.5(2) . . ?
F4 B2 F3 109.2(2) . . ?
F4 B2 O4 111.1(2) . . ?
F3 B2 O4 105.6(2) . . ?
F4 B2 O3 111.0(2) . . ?
F3 B2 O3 104.9(2) . . ?
O4 B2 O3 114.7(2) . . ?
F4 B2 K2 156.83(19) . . ?
F3 B2 K2 47.60(13) . . ?
O4 B2 K2 80.91(14) . . ?
O3 B2 K2 79.40(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -1.7(3) . . . . ?
C11 C1 C2 N2 178.2(2) . . . . ?
N1 C1 C2 C3 176.6(2) . . . . ?
C11 C1 C2 C3 -3.4(3) . . . . ?
N2 C2 C3 C4 3.4(6) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
N2 C2 C3 C12 -178.6(3) . . . . ?
C1 C2 C3 C12 3.7(3) . . . . ?
C12 C3 C4 C5 2.8(4) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 -3.8(6) . . . . ?
C5 C6 C7 C12 2.7(5) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C9 C10 C11 C1 178.6(3) . . . . ?
N1 C1 C11 C10 1.1(6) . . . . ?
C2 C1 C11 C10 -178.9(3) . . . . ?
N1 C1 C11 C12 -178.3(3) . . . . ?
C2 C1 C11 C12 1.7(3) . . . . ?
C8 C7 C12 C3 -179.0(3) . . . . ?
C6 C7 C12 C3 1.1(4) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
C4 C3 C12 C7 -3.9(4) . . . . ?
C2 C3 C12 C7 177.6(3) . . . . ?
C4 C3 C12 C11 175.7(3) . . . . ?
C2 C3 C12 C11 -2.7(3) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C1 C11 C12 C7 -179.7(3) . . . . ?
C10 C11 C12 C3 -178.9(2) . . . . ?
C1 C11 C12 C3 0.7(3) . . . . ?
N3 C13 C14 N4 1.3(3) . . . . ?
C23 C13 C14 N4 -179.6(2) . . . . ?
N3 C13 C14 C15 -177.4(2) . . . . ?
C23 C13 C14 C15 1.7(3) . . . . ?
N4 C14 C15 C16 -1.6(6) . . . . ?
C13 C14 C15 C16 176.6(3) . . . . ?
N4 C14 C15 C24 -179.8(3) . . . . ?
C13 C14 C15 C24 -1.6(3) . . . . ?
C24 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C24 0.5(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C24 C19 C20 C21 0.7(5) . . . . ?
C18 C19 C20 C21 -178.2(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C21 C22 C23 -2.9(5) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C21 C22 C23 C13 -179.6(3) . . . . ?
N3 C13 C23 C22 -0.9(6) . . . . ?
C14 C13 C23 C22 -179.8(3) . . . . ?
N3 C13 C23 C24 177.7(3) . . . . ?
C14 C13 C23 C24 -1.2(3) . . . . ?
C20 C19 C24 C15 179.7(3) . . . . ?
C18 C19 C24 C15 -1.2(4) . . . . ?
C20 C19 C24 C23 -1.7(4) . . . . ?
C18 C19 C24 C23 177.3(3) . . . . ?
C16 C15 C24 C19 1.0(4) . . . . ?
C14 C15 C24 C19 179.6(3) . . . . ?
C16 C15 C24 C23 -177.7(3) . . . . ?
C14 C15 C24 C23 0.9(3) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C13 C23 C24 C19 -178.5(3) . . . . ?
C22 C23 C24 C15 179.1(2) . . . . ?
C13 C23 C24 C15 0.2(3) . . . . ?
O6 C25 C26 O5 0.2(3) . . . . ?
C30 C25 C26 O5 179.5(2) . . . . ?
O6 C25 C26 C27 -179.9(2) . . . . ?
C30 C25 C26 C27 -0.6(4) . . . . ?
O5 C26 C27 C28 179.9(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
O6 C25 C30 C29 179.6(3) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
O5 C31 C32 O8 -61.0(3) . . . . ?
O5 C31 C32 K2 -17.4(2) . . . . ?
O8 C33 C34 O10 59.6(4) . . . . ?
K2 C33 C34 O10 14.6(3) . . . . ?
O10 C35 C36 C37 -178.2(4) . . . . ?
C40 C35 C36 C37 0.2(6) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 -0.8(8) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
O10 C35 C40 O9 -1.4(5) . . . . ?
C36 C35 C40 O9 -180.0(3) . . . . ?
O10 C35 C40 C39 178.6(3) . . . . ?
C36 C35 C40 C39 0.1(6) . . . . ?
C38 C39 C40 O9 179.4(4) . . . . ?
C38 C39 C40 C35 -0.6(6) . . . . ?
O9 C41 C42 O7 -66.6(4) . . . . ?
O9 C41 C42 K2 -17.2(3) . . . . ?
O7 C43 C44 O6 65.7(3) . . . . ?
K2 C43 C44 O6 17.2(2) . . . . ?
O11 C45 C46 O12 -0.4(4) . . . . ?
C50 C45 C46 O12 179.5(3) . . . . ?
O11 C45 C46 C47 179.7(3) . . . . ?
C50 C45 C46 C47 -0.4(5) . . . . ?
O12 C46 C47 C48 -179.9(3) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C48 C49 C50 C45 0.4(6) . . . . ?
O11 C45 C50 C49 -179.9(3) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
O12 C51 C52 O13 62.4(3) . . . . ?
O12 C51 C52 K1 17.39(19) . . . . ?
O13 C53 C54 O16 -68.3(3) . . . . ?
K1 C53 C54 O16 -23.7(2) . . . . ?
O16 C55 C56 C57 177.6(3) . . . . ?
C60 C55 C56 C57 -1.3(4) . . . . ?
C55 C56 C57 C58 -0.7(4) . . . . ?
C56 C57 C58 C59 1.9(4) . . . . ?
C57 C58 C59 C60 -1.0(4) . . . . ?
C58 C59 C60 O15 178.4(3) . . . . ?
C58 C59 C60 C55 -1.0(4) . . . . ?
O16 C55 C60 O15 3.6(3) . . . . ?
C56 C55 C60 O15 -177.3(2) . . . . ?
O16 C55 C60 C59 -176.8(2) . . . . ?
C56 C55 C60 C59 2.2(4) . . . . ?
O15 C61 C62 O14 65.0(3) . . . . ?
O15 C61 C62 K1 20.7(2) . . . . ?
O14 C63 C64 O11 -65.1(3) . . . . ?
K1 C63 C64 O11 -20.7(2) . . . . ?
C2 C1 N1 O1 -175.91(19) . . . . ?
C11 C1 N1 O1 4.1(4) . . . . ?
C2 C1 N1 Co1 -3.8(3) . . . . ?
C11 C1 N1 Co1 176.2(3) . . . . ?
C1 C2 N2 O3 177.8(2) . . . . ?
C3 C2 N2 O3 0.2(4) . . . . ?
C1 C2 N2 Co1 6.5(3) . . . . ?
C3 C2 N2 Co1 -171.2(3) . . . . ?
C14 C13 N3 O2 175.1(2) . . . . ?
C23 C13 N3 O2 -3.7(4) . . . . ?
C14 C13 N3 Co1 4.8(3) . . . . ?
C23 C13 N3 Co1 -174.0(3) . . . . ?
C13 C14 N4 O4 -177.1(2) . . . . ?
C15 C14 N4 O4 1.0(5) . . . . ?
C13 C14 N4 Co1 -6.7(3) . . . . ?
C15 C14 N4 Co1 171.4(3) . . . . ?
C1 N1 O1 B1 -164.6(2) . . . . ?
Co1 N1 O1 B1 24.5(3) . . . . ?
C13 N3 O2 B1 164.7(2) . . . . ?
Co1 N3 O2 B1 -26.3(3) . . . . ?
C2 N2 O3 B2 164.5(2) . . . . ?
Co1 N2 O3 B2 -25.5(3) . . . . ?
C14 N4 O4 B2 -164.9(2) . . . . ?
Co1 N4 O4 B2 26.2(3) . . . . ?
C27 C26 O5 C31 3.4(4) . . . . ?
C25 C26 O5 C31 -176.7(2) . . . . ?
C27 C26 O5 K2 164.3(2) . . . . ?
C25 C26 O5 K2 -15.8(3) . . . . ?
C32 C31 O5 C26 -173.2(2) . . . . ?
C32 C31 O5 K2 23.8(3) . . . . ?
C30 C25 O6 C44 -3.6(4) . . . . ?
C26 C25 O6 C44 175.7(2) . . . . ?
C30 C25 O6 K2 -164.1(2) . . . . ?
C26 C25 O6 K2 15.1(3) . . . . ?
C43 C44 O6 C25 174.2(3) . . . . ?
C43 C44 O6 K2 -23.4(3) . . . . ?
C41 C42 O7 C43 179.6(3) . . . . ?
K2 C42 O7 C43 109.3(2) . . . . ?
C41 C42 O7 K2 70.4(3) . . . . ?
C44 C43 O7 C42 -178.8(3) . . . . ?
K2 C43 O7 C42 -108.7(2) . . . . ?
C44 C43 O7 K2 -70.1(3) . . . . ?
C34 C33 O8 C32 172.1(3) . . . . ?
K2 C33 O8 C32 -117.6(2) . . . . ?
C34 C33 O8 K2 -70.2(3) . . . . ?
C31 C32 O8 C33 -176.0(2) . . . . ?
K2 C32 O8 C33 117.6(2) . . . . ?
C31 C32 O8 K2 66.4(2) . . . . ?
C35 C40 O9 C41 -171.7(4) . . . . ?
C39 C40 O9 C41 8.3(5) . . . . ?
C35 C40 O9 K2 -10.3(4) . . . . ?
C39 C40 O9 K2 169.7(3) . . . . ?
C42 C41 O9 C40 -173.7(3) . . . . ?
C42 C41 O9 K2 23.1(4) . . . . ?
C40 C35 O10 C34 -174.7(3) . . . . ?
C36 C35 O10 C34 3.8(6) . . . . ?
C40 C35 O10 K2 13.1(5) . . . . ?
C36 C35 O10 K2 -168.4(3) . . . . ?
C33 C34 O10 C35 167.0(3) . . . . ?
C33 C34 O10 K2 -19.8(4) . . . . ?
C50 C45 O11 C64 -2.4(4) . . . . ?
C46 C45 O11 C64 177.6(3) . . . . ?
C50 C45 O11 K1 154.2(3) . . . . ?
C46 C45 O11 K1 -25.9(3) . . . . ?
C63 C64 O11 C45 -172.6(2) . . . . ?
C63 C64 O11 K1 29.8(3) . . . . ?
C47 C46 O12 C51 2.6(4) . . . . ?
C45 C46 O12 C51 -177.3(2) . . . . ?
C47 C46 O12 K1 -153.9(3) . . . . ?
C45 C46 O12 K1 26.2(3) . . . . ?
C52 C51 O12 C46 177.9(2) . . . . ?
C52 C51 O12 K1 -24.6(3) . . . . ?
C54 C53 O13 C52 -179.8(2) . . . . ?
K1 C53 O13 C52 115.2(2) . . . . ?
C54 C53 O13 K1 65.0(2) . . . . ?
C51 C52 O13 C53 178.6(2) . . . . ?
K1 C52 O13 C53 -115.1(2) . . . . ?
C51 C52 O13 K1 -66.3(2) . . . . ?
C61 C62 O14 C63 176.4(2) . . . . ?
K1 C62 O14 C63 -116.7(2) . . . . ?
C61 C62 O14 K1 -66.9(2) . . . . ?
C64 C63 O14 C62 -177.3(2) . . . . ?
K1 C63 O14 C62 117.7(2) . . . . ?
C64 C63 O14 K1 65.1(2) . . . . ?
C59 C60 O15 C61 -2.2(4) . . . . ?
C55 C60 O15 C61 177.3(2) . . . . ?
C59 C60 O15 K1 -150.8(2) . . . . ?
C55 C60 O15 K1 28.7(3) . . . . ?
C62 C61 O15 C60 -178.3(2) . . . . ?
C62 C61 O15 K1 -29.2(3) . . . . ?
C56 C55 O16 C54 0.8(4) . . . . ?
C60 C55 O16 C54 179.8(2) . . . . ?
C56 C55 O16 K1 145.7(2) . . . . ?
C60 C55 O16 K1 -35.4(3) . . . . ?
C53 C54 O16 C55 179.3(2) . . . . ?
C53 C54 O16 K1 33.0(3) . . . . ?
C72 C71 O20 C70 -175.0(7) . . . . ?
C69 C70 O20 C71 -179.1(6) . . . . ?
C14 N4 Co1 N3 7.55(19) . . . . ?
O4 N4 Co1 N3 176.6(2) . . . . ?
C14 N4 Co1 N2 -165.19(19) . . . . ?
O4 N4 Co1 N2 3.8(2) . . . . ?
C13 N3 Co1 N4 -6.80(18) . . . . ?
O2 N3 Co1 N4 -176.04(19) . . . . ?
C13 N3 Co1 N1 166.10(18) . . . . ?
O2 N3 Co1 N1 -3.15(19) . . . . ?
C2 N2 Co1 N4 166.03(18) . . . . ?
O3 N2 Co1 N4 -4.2(2) . . . . ?
C2 N2 Co1 N1 -6.94(18) . . . . ?
O3 N2 Co1 N1 -177.1(2) . . . . ?
C1 N1 Co1 N3 -166.77(18) . . . . ?
O1 N1 Co1 N3 4.2(2) . . . . ?
C1 N1 Co1 N2 5.93(18) . . . . ?
O1 N1 Co1 N2 176.9(2) . . . . ?
N1 O1 B1 F2 65.6(3) . . . . ?
N1 O1 B1 F1 -175.55(18) . . . . ?
N1 O1 B1 O2 -60.3(3) . . . . ?
N3 O2 B1 F2 -64.4(2) . . . . ?
N3 O2 B1 F1 176.76(18) . . . . ?
N3 O2 B1 O1 61.5(3) . . . . ?
K1 F4 B2 F3 68.0(3) . . . . ?
K1 F4 B2 O4 -175.95(14) . . . . ?
K1 F4 B2 O3 -47.2(3) . . . . ?
K1 F4 B2 K2 66.1(6) . . . . ?
K2 F3 B2 F4 -179.00(17) . . . . ?
K2 F3 B2 O4 61.5(2) . . . . ?
K2 F3 B2 O3 -60.0(2) . . . . ?
N4 O4 B2 F4 64.6(3) . . . . ?
N4 O4 B2 F3 -177.1(2) . . . . ?
N4 O4 B2 O3 -62.2(3) . . . . ?
N4 O4 B2 K2 -136.02(17) . . . . ?
N2 O3 B2 F4 -64.8(3) . . . . ?
N2 O3 B2 F3 177.4(2) . . . . ?
N2 O3 B2 O4 62.1(3) . . . . ?
N2 O3 B2 K2 136.82(17) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Co(aqdBF2)2(K-crown)2
_database_code_depnum_ccdc_archive 'CCDC 1052419'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H92 B2 Co F4 K2 N4 O20'
_chemical_formula_weight         1472.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.9854(6)
_cell_length_b                   19.0412(9)
_cell_length_c                   14.1063(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.331(5)
_cell_angle_gamma                90
_cell_volume                     3482.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    3.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.834547
_exptl_absorpt_correction_T_max  1.146814
_exptl_absorpt_process_details   
;
CrysAlisPro. Agilent Technologies (2013). Agilent Technologies UK

Ltd., Oxford, UK, SuperNova CCD System, CrysAlicPro Software 

System, 1.171.37.31.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13525
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         74.238
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6892
_reflns_number_gt                5521
_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 (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)+(0.0975P)²+2.0073P] 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         6892
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.5000 0.5000 0.0000 0.02588(17) Uani 1 2 d S . P . .
K1 K 0.62886(4) 0.41651(3) -0.19316(4) 0.03007(16) Uani 1 1 d . . . . .
F1 F 0.40389(12) 0.34186(9) 0.04031(12) 0.0330(4) Uani 1 1 d . . . . .
F2 F 0.46026(12) 0.27227(9) -0.07868(13) 0.0350(4) Uani 1 1 d . . . . .
O1 O 0.57169(14) 0.35582(10) -0.01547(14) 0.0286(4) Uani 1 1 d . . . . .
O5 O 0.81299(18) 0.50353(13) -0.15591(16) 0.0444(6) Uani 1 1 d . . . . .
C2 C 0.3309(2) 0.49436(14) -0.1183(2) 0.0278(6) Uani 1 1 d . . . . .
O7 O 0.6955(2) 0.27383(12) -0.22705(19) 0.0513(6) Uani 1 1 d . . . . .
N1 N 0.41670(17) 0.57731(12) -0.02432(16) 0.0278(5) Uani 1 1 d . . . . .
C6 C 0.0459(2) 0.50875(17) -0.2778(2) 0.0357(7) Uani 1 1 d . . . . .
H6 H -0.0176 0.5150 -0.3107 0.043 Uiso 1 1 calc R U . . .
O2 O 0.41326(15) 0.38577(10) -0.11533(14) 0.0305(4) Uani 1 1 d . . . . .
C1 C 0.3350(2) 0.56554(15) -0.08323(19) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.81763(17) 0.36132(14) -0.11108(16) 0.0447(6) Uani 1 1 d . . . . .
O4 O 0.6341(2) 0.56079(14) -0.2454(2) 0.0582(7) Uani 1 1 d . . . . .
C12 C 0.18723(19) 0.55192(15) -0.17812(19) 0.0271(6) Uani 1 1 d . . . . .
C10 C 0.2006(2) 0.66845(16) -0.1106(2) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.2349 0.7025 -0.0737 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9055(3) 0.4065(3) -0.0950(3) 0.0648(14) Uani 1 1 d . . . . .
H18A H 0.9469 0.4054 -0.1500 0.078 Uiso 1 1 calc R U . . .
H18B H 0.9477 0.3896 -0.0407 0.078 Uiso 1 1 calc R U . . .
C11 C 0.24285(19) 0.60276(15) -0.12088(19) 0.0275(6) Uani 1 1 d . . . . .
O9 O 0.90317(18) 0.35858(14) -0.42899(19) 0.0498(6) Uani 1 1 d . . . . .
O8 O 0.52106(19) 0.33222(19) -0.3232(2) 0.0741(10) Uani 1 1 d . . . . .
C5 C 0.0944(2) 0.44478(18) -0.2806(2) 0.0352(6) Uani 1 1 d . . . . .
H5 H 0.0629 0.4089 -0.3164 0.042 Uiso 1 1 calc R U . . .
O10 O 0.1312(2) 0.32036(16) 0.3917(2) 0.0615(7) Uani 1 1 d . . . . .
O3 O 0.5097(2) 0.4756(2) -0.3618(2) 0.0715(10) Uani 1 1 d . . . . .
C3 C 0.2375(2) 0.48538(15) -0.1790(2) 0.0283(6) Uani 1 1 d . . . . .
C9 C 0.1035(2) 0.68285(17) -0.1578(2) 0.0336(6) Uani 1 1 d . . . . .
H9 H 0.0746 0.7271 -0.1510 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1913(2) 0.43117(16) -0.2309(2) 0.0321(6) Uani 1 1 d . . . . .
H4 H 0.2224 0.3872 -0.2333 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0914(2) 0.56552(16) -0.2249(2) 0.0309(6) Uani 1 1 d . . . . .
B1 B 0.4606(2) 0.33900(18) -0.0407(2) 0.0302(7) Uani 1 1 d . . . . .
C16 C 0.7775(4) 0.5734(2) -0.1385(3) 0.0653(13) Uani 1 1 d . . . . .
H16A H 0.8359 0.6033 -0.1204 0.078 Uiso 1 1 calc R U . . .
H16B H 0.7319 0.5727 -0.0864 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0501(2) 0.63409(17) -0.2133(2) 0.0343(6) Uani 1 1 d . . . . .
H8 H -0.0131 0.6459 -0.2434 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7533(5) 0.2489(2) -0.1431(3) 0.0709(15) Uani 1 1 d . . . . .
H20A H 0.7725 0.2002 -0.1516 0.085 Uiso 1 1 calc R U . . .
H20B H 0.7111 0.2519 -0.0887 0.085 Uiso 1 1 calc R U . . .
C25 C 0.9111(2) 0.40435(17) -0.5077(2) 0.0394(7) Uani 1 1 d . . . . .
H25A H 0.9255 0.3778 -0.5641 0.047 Uiso 1 1 calc R U . . .
H25B H 0.9663 0.4380 -0.4951 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8083(3) 0.4419(2) -0.5219(3) 0.0541(9) Uani 1 1 d . . . . .
H26A H 0.8182 0.4923 -0.5268 0.065 Uiso 1 1 calc R U . . .
H26B H 0.7704 0.4254 -0.5789 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8463(4) 0.2918(2) -0.1263(3) 0.0646(12) Uani 1 1 d . . . . .
H19A H 0.8866 0.2743 -0.0713 0.078 Uiso 1 1 calc R U . . .
H19B H 0.8883 0.2892 -0.1809 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1649(3) 0.2073(2) 0.4527(3) 0.0605(11) Uani 1 1 d . . . . .
H31A H 0.2269 0.1787 0.4554 0.073 Uiso 1 1 calc R U . . .
H31B H 0.1053 0.1767 0.4549 0.073 Uiso 1 1 calc R U . . .
C17 C 0.8729(3) 0.4793(3) -0.0773(3) 0.0602(12) Uani 1 1 d . . . . .
H17A H 0.8331 0.4809 -0.0212 0.072 Uiso 1 1 calc R U . . .
H17B H 0.9330 0.5091 -0.0664 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5755(4) 0.5871(3) -0.3250(4) 0.0867(19) Uani 1 1 d . . . . .
H14A H 0.6151 0.5842 -0.3811 0.104 Uiso 1 1 calc R U . . .
H14B H 0.5581 0.6359 -0.3148 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7224(4) 0.6017(2) -0.2240(4) 0.0714(14) Uani 1 1 d . . . . .
H15A H 0.7026 0.6500 -0.2131 0.086 Uiso 1 1 calc R U . . .
H15B H 0.7669 0.6008 -0.2768 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4804(4) 0.5450(3) -0.3388(4) 0.092(2) Uani 1 1 d . . . . .
H13A H 0.4431 0.5449 -0.2812 0.110 Uiso 1 1 calc R U . . .
H13B H 0.4360 0.5646 -0.3898 0.110 Uiso 1 1 calc R U . . .
C22 C 0.5550(3) 0.2605(3) -0.3381(5) 0.093(2) Uani 1 1 d . . . . .
H22A H 0.6022 0.2594 -0.3889 0.111 Uiso 1 1 calc R U . . .
H22B H 0.4961 0.2312 -0.3564 0.111 Uiso 1 1 calc R U . . .
C29 C 0.1740(4) 0.3298(3) 0.4844(4) 0.0694(12) Uani 1 1 d . . . . .
H29A H 0.1353 0.3647 0.5177 0.083 Uiso 1 1 calc R U . . .
H29B H 0.2451 0.3452 0.4834 0.083 Uiso 1 1 calc R U . . .
C28 C 0.8187(3) 0.3810(2) -0.3764(3) 0.0515(9) Uani 1 1 d . . . . .
H28A H 0.8433 0.4074 -0.3208 0.062 Uiso 1 1 calc R U . . .
H28B H 0.7798 0.3409 -0.3559 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6069(4) 0.2332(2) -0.2502(4) 0.0822(19) Uani 1 1 d . . . . .
H21A H 0.5604 0.2353 -0.1989 0.099 Uiso 1 1 calc R U . . .
H21B H 0.6264 0.1845 -0.2591 0.099 Uiso 1 1 calc R U . . .
C32 C 0.1583(4) 0.2514(3) 0.3649(4) 0.0716(13) Uani 1 1 d . . . . .
H32A H 0.2241 0.2517 0.3358 0.086 Uiso 1 1 calc R U . . .
H32B H 0.1065 0.2326 0.3195 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4621(3) 0.3590(4) -0.4020(4) 0.107(3) Uani 1 1 d . . . . .
H23A H 0.4043 0.3281 -0.4182 0.129 Uiso 1 1 calc R U . . .
H23B H 0.5042 0.3622 -0.4565 0.129 Uiso 1 1 calc R U . . .
C30 C 0.1677(4) 0.2589(3) 0.5325(4) 0.0761(14) Uani 1 1 d . . . . .
H30A H 0.2275 0.2511 0.5757 0.091 Uiso 1 1 calc R U . . .
H30B H 0.1059 0.2554 0.5677 0.091 Uiso 1 1 calc R U . . .
C24 C 0.4238(3) 0.4301(4) -0.3769(4) 0.097(2) Uani 1 1 d . . . . .
H24A H 0.3779 0.4480 -0.4279 0.117 Uiso 1 1 calc R U . . .
H24B H 0.3858 0.4273 -0.3198 0.117 Uiso 1 1 calc R U . . .
C27 C 0.7550(5) 0.4248(5) -0.4393(5) 0.165(5) Uani 1 1 d . . . . .
H27A H 0.6915 0.4003 -0.4577 0.198 Uiso 1 1 calc R U . . .
H27B H 0.7374 0.4676 -0.4065 0.198 Uiso 1 1 calc R U . . .
N2 N 0.40913(17) 0.45531(12) -0.08421(16) 0.0278(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.834(2) 3_665 ?
Co1 N2 1.834(2) . ?
Co1 N1 1.847(2) . ?
Co1 N1 1.847(2) 3_665 ?
Co1 K1 3.6444(6) 3_665 ?
Co1 K1 3.6444(6) . ?
K1 O8 2.757(3) . ?
K1 O4 2.846(3) . ?
K1 O6 2.850(2) . ?
K1 O1 2.896(2) . ?
K1 O7 2.899(2) . ?
K1 O5 2.931(2) . ?
K1 O3 2.981(3) . ?
K1 O2 3.121(2) . ?
K1 N1 3.160(2) 3_665 ?
K1 N2 3.400(2) . ?
K1 B1 3.482(3) . ?
F1 B1 1.396(4) . ?
F2 B1 1.379(4) . ?
O1 N1 1.396(3) 3_665 ?
O1 B1 1.500(3) . ?
O5 C17 1.395(5) . ?
O5 C16 1.433(5) . ?
C2 N2 1.326(3) . ?
C2 C1 1.443(4) . ?
C2 C3 1.454(4) . ?
O7 C21 1.408(5) . ?
O7 C20 1.445(5) . ?
N1 C1 1.328(3) . ?
N1 O1 1.396(3) 3_665 ?
N1 K1 3.160(2) 3_665 ?
C6 C5 1.373(5) . ?
C6 C7 1.422(4) . ?
O2 N2 1.397(3) . ?
O2 B1 1.485(4) . ?
C1 C11 1.464(3) . ?
O6 C19 1.395(5) . ?
O6 C18 1.437(5) . ?
O4 C15 1.404(6) . ?
O4 C14 1.412(6) . ?
C12 C7 1.398(4) . ?
C12 C3 1.425(4) . ?
C12 C11 1.429(4) . ?
C10 C11 1.377(4) . ?
C10 C9 1.419(4) . ?
C18 C17 1.475(7) . ?
O9 C25 1.420(4) . ?
O9 C28 1.425(4) . ?
O8 C23 1.409(7) . ?
O8 C22 1.453(6) . ?
C5 C4 1.429(4) . ?
O10 C29 1.403(5) . ?
O10 C32 1.416(5) . ?
O3 C24 1.418(7) . ?
O3 C13 1.418(7) . ?
C3 C4 1.382(4) . ?
C9 C8 1.375(5) . ?
C7 C8 1.425(4) . ?
C16 C15 1.469(7) . ?
C20 C19 1.465(7) . ?
C25 C26 1.518(5) . ?
C26 C27 1.428(6) . ?
C31 C32 1.494(6) . ?
C31 C30 1.493(7) . ?
C14 C13 1.475(8) . ?
C22 C21 1.471(9) . ?
C29 C30 1.516(7) . ?
C28 C27 1.442(6) . ?
C23 C24 1.491(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 180.0 3_665 . ?
N2 Co1 N1 95.65(10) 3_665 . ?
N2 Co1 N1 84.36(10) . . ?
N2 Co1 N1 84.35(10) 3_665 3_665 ?
N2 Co1 N1 95.64(10) . 3_665 ?
N1 Co1 N1 180.0 . 3_665 ?
N2 Co1 K1 67.64(7) 3_665 3_665 ?
N2 Co1 K1 112.36(7) . 3_665 ?
N1 Co1 K1 60.12(7) . 3_665 ?
N1 Co1 K1 119.88(7) 3_665 3_665 ?
N2 Co1 K1 112.36(7) 3_665 . ?
N2 Co1 K1 67.64(7) . . ?
N1 Co1 K1 119.88(7) . . ?
N1 Co1 K1 60.12(7) 3_665 . ?
K1 Co1 K1 180.0 3_665 . ?
O8 K1 O4 114.11(11) . . ?
O8 K1 O6 116.55(9) . . ?
O4 K1 O6 115.35(8) . . ?
O8 K1 O1 101.41(9) . . ?
O4 K1 O1 128.34(7) . . ?
O6 K1 O1 76.05(6) . . ?
O8 K1 O7 59.31(9) . . ?
O4 K1 O7 148.23(7) . . ?
O6 K1 O7 57.57(8) . . ?
O1 K1 O7 82.10(6) . . ?
O8 K1 O5 145.65(8) . . ?
O4 K1 O5 57.95(8) . . ?
O6 K1 O5 57.47(8) . . ?
O1 K1 O5 108.54(6) . . ?
O7 K1 O5 108.14(8) . . ?
O8 K1 O3 57.91(12) . . ?
O4 K1 O3 56.54(10) . . ?
O6 K1 O3 149.03(7) . . ?
O1 K1 O3 133.93(7) . . ?
O7 K1 O3 111.58(9) . . ?
O5 K1 O3 108.06(9) . . ?
O8 K1 O2 72.17(7) . . ?
O4 K1 O2 107.90(7) . . ?
O6 K1 O2 123.76(6) . . ?
O1 K1 O2 48.73(5) . . ?
O7 K1 O2 99.46(6) . . ?
O5 K1 O2 141.43(6) . . ?
O3 K1 O2 85.23(7) . . ?
O8 K1 N1 123.45(8) . 3_665 ?
O4 K1 N1 102.93(7) . 3_665 ?
O6 K1 N1 79.89(6) . 3_665 ?
O1 K1 N1 26.19(6) . 3_665 ?
O7 K1 N1 105.63(7) . 3_665 ?
O5 K1 N1 90.10(6) . 3_665 ?
O3 K1 N1 130.00(7) . 3_665 ?
O2 K1 N1 56.16(5) . 3_665 ?
O8 K1 N2 91.16(7) . . ?
O4 K1 N2 86.58(7) . . ?
O6 K1 N2 128.39(6) . . ?
O1 K1 N2 55.34(5) . . ?
O7 K1 N2 122.98(6) . . ?
O5 K1 N2 119.56(6) . . ?
O3 K1 N2 82.44(6) . . ?
O2 K1 N2 24.26(5) . . ?
N1 K1 N2 48.98(6) 3_665 . ?
O8 K1 B1 81.48(9) . . ?
O4 K1 B1 126.45(8) . . ?
O6 K1 B1 98.54(7) . . ?
O1 K1 B1 25.11(6) . . ?
O7 K1 B1 84.75(7) . . ?
O5 K1 B1 131.56(7) . . ?
O3 K1 B1 109.72(8) . . ?
O2 K1 B1 25.23(6) . . ?
N1 K1 B1 41.97(7) 3_665 . ?
N2 K1 B1 40.50(7) . . ?
O8 K1 Co1 120.93(6) . . ?
O4 K1 Co1 77.95(5) . . ?
O6 K1 Co1 106.17(5) . . ?
O1 K1 Co1 51.32(4) . . ?
O7 K1 Co1 133.34(5) . . ?
O5 K1 Co1 91.41(5) . . ?
O3 K1 Co1 101.10(6) . . ?
O2 K1 Co1 50.11(4) . . ?
N1 K1 Co1 30.45(4) 3_665 . ?
N2 K1 Co1 29.93(4) . . ?
B1 K1 Co1 52.49(6) . . ?
N1 O1 B1 111.7(2) 3_665 . ?
N1 O1 K1 87.53(13) 3_665 . ?
B1 O1 K1 99.87(16) . . ?
C17 O5 C16 109.9(3) . . ?
C17 O5 K1 111.5(2) . . ?
C16 O5 K1 106.7(2) . . ?
N2 C2 C1 113.0(2) . . ?
N2 C2 C3 138.0(3) . . ?
C1 C2 C3 109.0(2) . . ?
C21 O7 C20 112.9(4) . . ?
C21 O7 K1 107.8(3) . . ?
C20 O7 K1 108.6(2) . . ?
C1 N1 O1 118.0(2) . 3_665 ?
C1 N1 Co1 114.8(2) . . ?
O1 N1 Co1 127.13(16) 3_665 . ?
C1 N1 K1 115.21(16) . 3_665 ?
O1 N1 K1 66.28(12) 3_665 3_665 ?
Co1 N1 K1 89.42(8) . 3_665 ?
C5 C6 C7 120.8(3) . . ?
N2 O2 B1 111.6(2) . . ?
N2 O2 K1 89.10(13) . . ?
B1 O2 K1 91.10(15) . . ?
N1 C1 C2 112.7(2) . . ?
N1 C1 C11 138.8(3) . . ?
C2 C1 C11 108.5(2) . . ?
C19 O6 C18 112.1(3) . . ?
C19 O6 K1 121.2(2) . . ?
C18 O6 K1 120.0(2) . . ?
C15 O4 C14 111.7(4) . . ?
C15 O4 K1 120.8(3) . . ?
C14 O4 K1 121.9(3) . . ?
C7 C12 C3 123.7(3) . . ?
C7 C12 C11 123.2(3) . . ?
C3 C12 C11 113.0(2) . . ?
C11 C10 C9 118.4(3) . . ?
O6 C18 C17 110.9(3) . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 C1 136.4(3) . . ?
C12 C11 C1 104.6(2) . . ?
C25 O9 C28 108.4(3) . . ?
C23 O8 C22 112.5(4) . . ?
C23 O8 K1 123.1(3) . . ?
C22 O8 K1 119.7(3) . . ?
C6 C5 C4 122.6(3) . . ?
C29 O10 C32 106.0(3) . . ?
C24 O3 C13 112.6(4) . . ?
C24 O3 K1 104.9(3) . . ?
C13 O3 K1 107.6(3) . . ?
C4 C3 C12 119.0(3) . . ?
C4 C3 C2 136.1(3) . . ?
C12 C3 C2 104.9(2) . . ?
C8 C9 C10 122.8(3) . . ?
C3 C4 C5 117.8(3) . . ?
C12 C7 C6 116.0(3) . . ?
C12 C7 C8 116.5(3) . . ?
C6 C7 C8 127.5(3) . . ?
F2 B1 F1 111.4(3) . . ?
F2 B1 O2 106.6(2) . . ?
F1 B1 O2 109.9(2) . . ?
F2 B1 O1 105.7(2) . . ?
F1 B1 O1 110.1(2) . . ?
O2 B1 O1 113.1(2) . . ?
F2 B1 K1 97.95(17) . . ?
F1 B1 K1 150.3(2) . . ?
O2 B1 K1 63.67(14) . . ?
O1 B1 K1 55.01(13) . . ?
O5 C16 C15 110.3(3) . . ?
C9 C8 C7 120.2(3) . . ?
O7 C20 C19 109.5(3) . . ?
O9 C25 C26 106.8(3) . . ?
C27 C26 C25 104.4(3) . . ?
O6 C19 C20 109.2(3) . . ?
C32 C31 C30 104.6(4) . . ?
O5 C17 C18 109.2(3) . . ?
O4 C14 C13 108.7(4) . . ?
O4 C15 C16 109.0(3) . . ?
O3 C13 C14 107.7(3) . . ?
O8 C22 C21 109.8(4) . . ?
O10 C29 C30 106.0(4) . . ?
O9 C28 C27 106.5(3) . . ?
O7 C21 C22 109.2(4) . . ?
O10 C32 C31 107.7(4) . . ?
O8 C23 C24 108.3(4) . . ?
C31 C30 C29 104.4(4) . . ?
O3 C24 C23 108.6(4) . . ?
C26 C27 C28 110.3(4) . . ?
C2 N2 O2 117.4(2) . . ?
C2 N2 Co1 115.2(2) . . ?
O2 N2 Co1 127.46(16) . . ?
C2 N2 K1 127.10(18) . . ?
O2 N2 K1 66.64(12) . . ?
Co1 N2 K1 82.43(8) . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

