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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 1422285'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Co(Tpm)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cl2 Co N12 O8'
_chemical_formula_weight         686.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   10.500(8)
_cell_length_b                   7.818(6)
_cell_length_c                   16.997(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.529(9)
_cell_angle_gamma                90.00
_cell_volume                     1356.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3339
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.88

_exptl_crystal_description       strip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13000
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.84
_reflns_number_total             2603
_reflns_number_gt                2092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1046P)²+2.5815P] 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         2603
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Co1 Co 1.0000 1.0000 0.0000 0.0170(3) Uani 1 2 d S . .
N1 N 0.7529(3) 1.2010(4) -0.01205(19) 0.0191(7) Uani 1 1 d . . .
N2 N 0.8423(3) 1.1592(4) -0.0560(2) 0.0214(7) Uani 1 1 d . . .
N3 N 0.8915(3) 1.2019(4) 0.11907(19) 0.0202(7) Uani 1 1 d . . .
N4 N 1.0071(3) 1.1606(4) 0.1005(2) 0.0209(7) Uani 1 1 d . . .
N5 N 0.7666(3) 0.9536(4) 0.0705(2) 0.0207(7) Uani 1 1 d . . .
N6 N 0.8575(3) 0.8634(4) 0.04347(19) 0.0201(7) Uani 1 1 d . . .
C1 C 0.8059(4) 1.2467(5) -0.1243(2) 0.0250(9) Uani 1 1 d . . .
H1A H 0.8493 1.2428 -0.1674 0.030 Uiso 1 1 calc R . .
C2 C 0.6953(4) 1.3454(6) -0.1242(3) 0.0295(10) Uani 1 1 d . . .
H2A H 0.6505 1.4194 -0.1659 0.035 Uiso 1 1 calc R . .
C3 C 0.6651(4) 1.3138(5) -0.0523(2) 0.0234(9) Uani 1 1 d . . .
H3A H 0.5945 1.3625 -0.0338 0.028 Uiso 1 1 calc R . .
C4 C 1.0976(4) 1.2519(5) 0.1516(3) 0.0257(9) Uani 1 1 d . . .
H4A H 1.1888 1.2488 0.1535 0.031 Uiso 1 1 calc R . .
C5 C 1.0404(4) 1.3522(6) 0.2015(3) 0.0283(10) Uani 1 1 d . . .
H5A H 1.0838 1.4289 0.2424 0.034 Uiso 1 1 calc R . .
C6 C 0.9103(4) 1.3182(5) 0.1799(2) 0.0231(9) Uani 1 1 d . . .
H6A H 0.8446 1.3668 0.2031 0.028 Uiso 1 1 calc R . .
C7 C 0.8259(4) 0.7006(5) 0.0523(3) 0.0259(9) Uani 1 1 d . . .
H7A H 0.8721 0.6054 0.0381 0.031 Uiso 1 1 calc R . .
C8 C 0.7165(4) 0.6882(6) 0.0850(3) 0.0280(10) Uani 1 1 d . . .
H8A H 0.6754 0.5865 0.0971 0.034 Uiso 1 1 calc R . .
C9 C 0.6804(4) 0.8527(5) 0.0959(3) 0.0249(9) Uani 1 1 d . . .
H9A H 0.6088 0.8887 0.1172 0.030 Uiso 1 1 calc R . .
C10 C 0.7703(4) 1.1389(5) 0.0693(2) 0.0187(8) Uani 1 1 d . . .
H10A H 0.6966 1.1831 0.0917 0.022 Uiso 1 1 calc R . .
Cl1 Cl 1.51099(12) 0.25160(16) 0.17786(8) 0.0404(4) Uani 1 1 d . . .
O1 O 1.4656(8) 0.3409(8) 0.2345(3) 0.137(3) Uani 1 1 d . . .
O2 O 1.5346(3) 0.3574(4) 0.11455(18) 0.0305(7) Uani 1 1 d . . .
O3 O 1.6237(3) 0.1522(4) 0.21213(18) 0.0305(7) Uani 1 1 d . . .
O4 O 1.4076(4) 0.1326(8) 0.1408(4) 0.117(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 2.107(3) . ?
Co1 N6 2.107(3) 3_775 ?
Co1 N4 2.107(3) . ?
Co1 N4 2.107(3) 3_775 ?
Co1 N2 2.112(3) 3_775 ?
Co1 N2 2.112(3) . ?
N1 C3 1.342(5) . ?
N1 N2 1.369(5) . ?
N1 C10 1.437(5) . ?
N2 C1 1.323(5) . ?
N3 C6 1.357(5) . ?
N3 N4 1.363(5) . ?
N3 C10 1.440(5) . ?
N4 C4 1.334(5) . ?
N5 C9 1.346(5) . ?
N5 N6 1.351(5) . ?
N5 C10 1.450(5) . ?
N6 C7 1.332(5) . ?
C1 C2 1.394(6) . ?
C2 C3 1.355(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.355(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.365(6) . ?
Cl1 O1 1.362(5) . ?
Cl1 O3 1.422(3) . ?
Cl1 O2 1.424(3) . ?
Cl1 O4 1.457(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Co1 N6 180.00(15) . 3_775 ?
N6 Co1 N4 84.91(13) . . ?
N6 Co1 N4 95.09(13) 3_775 . ?
N6 Co1 N4 95.09(13) . 3_775 ?
N6 Co1 N4 84.91(13) 3_775 3_775 ?
N4 Co1 N4 180.00(11) . 3_775 ?
N6 Co1 N2 95.11(14) . 3_775 ?
N6 Co1 N2 84.89(14) 3_775 3_775 ?
N4 Co1 N2 96.32(13) . 3_775 ?
N4 Co1 N2 83.68(13) 3_775 3_775 ?
N6 Co1 N2 84.89(14) . . ?
N6 Co1 N2 95.11(14) 3_775 . ?
N4 Co1 N2 83.68(13) . . ?
N4 Co1 N2 96.32(13) 3_775 . ?
N2 Co1 N2 180.0 3_775 . ?
C3 N1 N2 110.8(3) . . ?
C3 N1 C10 129.1(3) . . ?
N2 N1 C10 119.8(3) . . ?
C1 N2 N1 105.2(3) . . ?
C1 N2 Co1 137.3(3) . . ?
N1 N2 Co1 117.3(2) . . ?
C6 N3 N4 110.9(3) . . ?
C6 N3 C10 128.9(3) . . ?
N4 N3 C10 119.8(3) . . ?
C4 N4 N3 105.1(3) . . ?
C4 N4 Co1 137.0(3) . . ?
N3 N4 Co1 117.7(2) . . ?
C9 N5 N6 112.6(3) . . ?
C9 N5 C10 127.7(3) . . ?
N6 N5 C10 119.6(3) . . ?
C7 N6 N5 104.2(3) . . ?
C7 N6 Co1 137.7(3) . . ?
N5 N6 Co1 118.1(3) . . ?
N2 C1 C2 110.8(4) . . ?
C3 C2 C1 105.7(4) . . ?
N1 C3 C2 107.6(4) . . ?
N4 C4 C5 110.8(4) . . ?
C6 C5 C4 106.1(4) . . ?
C5 C6 N3 107.2(4) . . ?
N6 C7 C8 111.2(4) . . ?
C9 C8 C7 105.6(4) . . ?
N5 C9 C8 106.2(4) . . ?
N1 C10 N3 110.2(3) . . ?
N1 C10 N5 110.7(3) . . ?
N3 C10 N5 110.8(3) . . ?
O1 Cl1 O3 112.7(3) . . ?
O1 Cl1 O2 112.8(3) . . ?
O3 Cl1 O2 110.58(19) . . ?
O1 Cl1 O4 106.5(5) . . ?
O3 Cl1 O4 107.0(3) . . ?
O2 Cl1 O4 106.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.84
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_yz0343
_database_code_depnum_ccdc_archive 'CCDC 1422286'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Co(Tpm)2(BPh4)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 B2 Co N14'
_chemical_formula_weight         1207.94

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.7482(8)
_cell_length_b                   17.1636(14)
_cell_length_c                   18.9136(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5041(9)
_cell_angle_gamma                90.00
_cell_volume                     3129.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8576
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36389
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7146
_reflns_number_gt                6262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0291P)²+1.7792P] 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         7146
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 1.0000 0.01194(7) Uani 1 2 d S . .
B1 B 1.01302(14) 0.38067(8) 1.28824(7) 0.0124(3) Uani 1 1 d . . .
N1 N 0.49976(11) 0.41677(6) 0.86085(5) 0.0140(2) Uani 1 1 d . . .
N2 N 0.48553(11) 0.48930(6) 0.88803(6) 0.0155(2) Uani 1 1 d . . .
N3 N 0.41387(11) 0.33980(6) 0.94950(6) 0.0136(2) Uani 1 1 d . . .
N4 N 0.38218(11) 0.39686(6) 0.99448(6) 0.0150(2) Uani 1 1 d . . .
N5 N 0.65673(11) 0.36255(6) 0.95658(6) 0.0132(2) Uani 1 1 d . . .
N6 N 0.66901(11) 0.42347(6) 1.00329(6) 0.0140(2) Uani 1 1 d . . .
C1 C 0.46851(14) 0.53655(8) 0.83153(7) 0.0188(3) Uani 1 1 d . . .
H1A H 0.4552 0.5913 0.8337 0.023 Uiso 1 1 calc R . .
C2 C 0.47290(15) 0.49441(8) 0.76838(7) 0.0213(3) Uani 1 1 d . . .
H2A H 0.4638 0.5146 0.7211 0.026 Uiso 1 1 calc R . .
C3 C 0.49296(13) 0.41837(8) 0.78873(7) 0.0182(3) Uani 1 1 d . . .
H3A H 0.5006 0.3751 0.7583 0.022 Uiso 1 1 calc R . .
C4 C 0.28095(14) 0.36714(8) 1.02604(7) 0.0180(3) Uani 1 1 d . . .
H4A H 0.2371 0.3938 1.0606 0.022 Uiso 1 1 calc R . .
C5 C 0.24709(14) 0.29153(8) 1.00182(7) 0.0192(3) Uani 1 1 d . . .
H5A H 0.1785 0.2582 1.0163 0.023 Uiso 1 1 calc R . .
C6 C 0.33395(13) 0.27583(7) 0.95281(7) 0.0160(3) Uani 1 1 d . . .
H6A H 0.3374 0.2290 0.9263 0.019 Uiso 1 1 calc R . .
C7 C 0.79602(13) 0.41750(8) 1.03992(7) 0.0160(3) Uani 1 1 d . . .
H7A H 0.8341 0.4521 1.0769 0.019 Uiso 1 1 calc R . .
C8 C 0.86609(14) 0.35336(8) 1.01665(7) 0.0167(3) Uani 1 1 d . . .
H8A H 0.9579 0.3368 1.0340 0.020 Uiso 1 1 calc R . .
C9 C 0.77448(13) 0.31937(7) 0.96352(7) 0.0149(2) Uani 1 1 d . . .
H9A H 0.7904 0.2743 0.9368 0.018 Uiso 1 1 calc R . .
C10 C 0.52722(13) 0.35125(7) 0.90888(7) 0.0135(2) Uani 1 1 d . . .
H10A H 0.5360 0.3034 0.8797 0.016 Uiso 1 1 calc R . .
C11 C 1.07018(13) 0.30437(7) 1.24823(6) 0.0135(2) Uani 1 1 d . . .
C12 C 0.99816(14) 0.27620(8) 1.18298(7) 0.0160(3) Uani 1 1 d . . .
H12A H 0.9132 0.3004 1.1637 0.019 Uiso 1 1 calc R . .
C13 C 1.04620(14) 0.21459(8) 1.14574(7) 0.0184(3) Uani 1 1 d . . .
H13A H 0.9936 0.1972 1.1023 0.022 Uiso 1 1 calc R . .
C14 C 1.17111(15) 0.17831(8) 1.17187(8) 0.0206(3) Uani 1 1 d . . .
H14A H 1.2044 0.1362 1.1465 0.025 Uiso 1 1 calc R . .
C15 C 1.24632(14) 0.20448(8) 1.23542(8) 0.0200(3) Uani 1 1 d . . .
H15A H 1.3319 0.1804 1.2538 0.024 Uiso 1 1 calc R . .
C16 C 1.19613(13) 0.26625(8) 1.27239(7) 0.0161(3) Uani 1 1 d . . .
H16A H 1.2495 0.2832 1.3158 0.019 Uiso 1 1 calc R . .
C17 C 0.99457(13) 0.45308(7) 1.23035(6) 0.0135(2) Uani 1 1 d . . .
C18 C 1.08892(14) 0.46424(8) 1.18172(7) 0.0163(3) Uani 1 1 d . . .
H18A H 1.1592 0.4263 1.1796 0.020 Uiso 1 1 calc R . .
C19 C 1.08355(14) 0.52854(8) 1.13659(7) 0.0186(3) Uani 1 1 d . . .
H19A H 1.1501 0.5341 1.1050 0.022 Uiso 1 1 calc R . .
C20 C 0.98092(14) 0.58470(8) 1.13763(7) 0.0193(3) Uani 1 1 d . . .
H20A H 0.9767 0.6287 1.1069 0.023 Uiso 1 1 calc R . .
C21 C 0.88490(14) 0.57533(8) 1.18419(7) 0.0190(3) Uani 1 1 d . . .
H21A H 0.8139 0.6130 1.1854 0.023 Uiso 1 1 calc R . .
C22 C 0.89228(14) 0.51061(8) 1.22929(7) 0.0167(3) Uani 1 1 d . . .
H22A H 0.8251 0.5053 1.2606 0.020 Uiso 1 1 calc R . .
C23 C 0.86320(13) 0.36397(7) 1.31602(7) 0.0138(2) Uani 1 1 d . . .
C24 C 0.82180(13) 0.40802(7) 1.37213(7) 0.0154(3) Uani 1 1 d . . .
H24A H 0.8845 0.4455 1.3955 0.019 Uiso 1 1 calc R . .
C25 C 0.69329(14) 0.39917(8) 1.39495(7) 0.0188(3) Uani 1 1 d . . .
H25A H 0.6705 0.4300 1.4333 0.023 Uiso 1 1 calc R . .
C26 C 0.59829(14) 0.34536(8) 1.36188(8) 0.0197(3) Uani 1 1 d . . .
H26A H 0.5104 0.3391 1.3772 0.024 Uiso 1 1 calc R . .
C27 C 0.63411(14) 0.30095(8) 1.30615(7) 0.0204(3) Uani 1 1 d . . .
H27A H 0.5701 0.2642 1.2827 0.024 Uiso 1 1 calc R . .
C28 C 0.76392(14) 0.31004(8) 1.28441(7) 0.0177(3) Uani 1 1 d . . .
H28A H 0.7863 0.2784 1.2465 0.021 Uiso 1 1 calc R . .
C29 C 1.13110(13) 0.40551(7) 1.35613(7) 0.0130(2) Uani 1 1 d . . .
C30 C 1.14175(14) 0.36771(8) 1.42259(7) 0.0163(3) Uani 1 1 d . . .
H30A H 1.0725 0.3307 1.4297 0.020 Uiso 1 1 calc R . .
C31 C 1.24881(14) 0.38171(8) 1.47868(7) 0.0177(3) Uani 1 1 d . . .
H31A H 1.2520 0.3541 1.5224 0.021 Uiso 1 1 calc R . .
C32 C 1.35053(14) 0.43600(8) 1.47035(7) 0.0182(3) Uani 1 1 d . . .
H32A H 1.4244 0.4458 1.5080 0.022 Uiso 1 1 calc R . .
C33 C 1.34238(14) 0.47573(8) 1.40601(7) 0.0189(3) Uani 1 1 d . . .
H33A H 1.4107 0.5136 1.3997 0.023 Uiso 1 1 calc R . .
C34 C 1.23494(13) 0.46064(8) 1.35048(7) 0.0165(3) Uani 1 1 d . . .
H34A H 1.2320 0.4889 1.3071 0.020 Uiso 1 1 calc R . .
C1S C 0.54715(17) 0.20212(10) 1.10381(9) 0.0310(4) Uani 1 1 d . . .
N1S N 0.58965(17) 0.26391(10) 1.10429(8) 0.0420(4) Uani 1 1 d . . .
C2S C 0.4921(2) 0.12287(11) 1.10092(12) 0.0495(5) Uani 1 1 d . . .
H2S1 H 0.4008 0.1220 1.0712 0.074 Uiso 1 1 calc R . .
H2S2 H 0.4833 0.1054 1.1494 0.074 Uiso 1 1 calc R . .
H2S3 H 0.5554 0.0881 1.0803 0.074 Uiso 1 1 calc R . .


_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 N6 2.1007(11) . ?
Co1 N6 2.1007(11) 3_667 ?
Co1 N4 2.1044(11) . ?
Co1 N4 2.1044(11) 3_667 ?
Co1 N2 2.1095(11) 3_667 ?
Co1 N2 2.1095(11) . ?
B1 C17 1.6486(18) . ?
B1 C29 1.6486(18) . ?
B1 C23 1.6487(18) . ?
B1 C11 1.6501(19) . ?
N1 C3 1.3561(16) . ?
N1 N2 1.3618(14) . ?
N1 C10 1.4454(16) . ?
N2 C1 1.3322(17) . ?
N3 C6 1.3531(16) . ?
N3 N4 1.3623(14) . ?
N3 C10 1.4494(16) . ?
N4 C4 1.3282(17) . ?
N5 C9 1.3563(16) . ?
N5 N6 1.3627(14) . ?
N5 C10 1.4521(16) . ?
N6 C7 1.3303(16) . ?
C1 C2 1.4024(19) . ?
C2 C3 1.367(2) . ?
C4 C5 1.3993(19) . ?
C5 C6 1.3715(19) . ?
C7 C8 1.4005(18) . ?
C8 C9 1.3719(19) . ?
C11 C16 1.4065(18) . ?
C11 C12 1.4118(18) . ?
C12 C13 1.3897(18) . ?
C13 C14 1.392(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.3976(19) . ?
C17 C22 1.4014(18) . ?
C17 C18 1.4065(18) . ?
C18 C19 1.3914(18) . ?
C19 C20 1.392(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.3959(18) . ?
C23 C28 1.4070(18) . ?
C23 C24 1.4097(18) . ?
C24 C25 1.3925(19) . ?
C25 C26 1.389(2) . ?
C26 C27 1.387(2) . ?
C27 C28 1.3959(19) . ?
C29 C34 1.4013(18) . ?
C29 C30 1.4047(17) . ?
C30 C31 1.3946(18) . ?
C31 C32 1.3865(19) . ?
C32 C33 1.3869(19) . ?
C33 C34 1.3935(18) . ?
C1S N1S 1.138(2) . ?
C1S C2S 1.460(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
N6 Co1 N6 180.0 . 3_667 ?
N6 Co1 N4 83.99(4) . . ?
N6 Co1 N4 96.01(4) 3_667 . ?
N6 Co1 N4 96.01(4) . 3_667 ?
N6 Co1 N4 83.99(4) 3_667 3_667 ?
N4 Co1 N4 180.00(6) . 3_667 ?
N6 Co1 N2 95.10(4) . 3_667 ?
N6 Co1 N2 84.90(4) 3_667 3_667 ?
N4 Co1 N2 94.47(4) . 3_667 ?
N4 Co1 N2 85.53(4) 3_667 3_667 ?
N6 Co1 N2 84.90(4) . . ?
N6 Co1 N2 95.10(4) 3_667 . ?
N4 Co1 N2 85.53(4) . . ?
N4 Co1 N2 94.47(4) 3_667 . ?
N2 Co1 N2 180.0 3_667 . ?
C17 B1 C29 108.50(10) . . ?
C17 B1 C23 109.14(10) . . ?
C29 B1 C23 110.25(10) . . ?
C17 B1 C11 107.74(10) . . ?
C29 B1 C11 108.55(10) . . ?
C23 B1 C11 112.54(10) . . ?
C3 N1 N2 111.63(11) . . ?
C3 N1 C10 128.67(11) . . ?
N2 N1 C10 119.58(10) . . ?
C1 N2 N1 105.14(10) . . ?
C1 N2 Co1 137.24(9) . . ?
N1 N2 Co1 117.59(8) . . ?
C6 N3 N4 111.66(10) . . ?
C6 N3 C10 128.59(11) . . ?
N4 N3 C10 119.64(10) . . ?
C4 N4 N3 104.88(10) . . ?
C4 N4 Co1 137.48(9) . . ?
N3 N4 Co1 117.59(8) . . ?
C9 N5 N6 111.38(10) . . ?
C9 N5 C10 129.26(11) . . ?
N6 N5 C10 119.35(10) . . ?
C7 N6 N5 105.32(10) . . ?
C7 N6 Co1 136.81(9) . . ?
N5 N6 Co1 117.86(8) . . ?
N2 C1 C2 110.69(12) . . ?
C3 C2 C1 105.89(12) . . ?
N1 C3 C2 106.64(12) . . ?
N4 C4 C5 111.35(12) . . ?
C6 C5 C4 105.32(12) . . ?
N3 C6 C5 106.80(11) . . ?
N6 C7 C8 110.89(11) . . ?
C9 C8 C7 105.63(11) . . ?
N5 C9 C8 106.77(11) . . ?
N1 C10 N3 110.72(10) . . ?
N1 C10 N5 110.47(10) . . ?
N3 C10 N5 110.47(10) . . ?
C16 C11 C12 114.96(12) . . ?
C16 C11 B1 123.91(11) . . ?
C12 C11 B1 120.97(11) . . ?
C13 C12 C11 122.84(12) . . ?
C12 C13 C14 120.21(13) . . ?
C15 C14 C13 119.05(12) . . ?
C14 C15 C16 120.00(13) . . ?
C15 C16 C11 122.93(12) . . ?
C22 C17 C18 115.30(12) . . ?
C22 C17 B1 123.24(11) . . ?
C18 C17 B1 121.29(11) . . ?
C19 C18 C17 122.70(12) . . ?
C18 C19 C20 120.18(12) . . ?
C21 C20 C19 118.88(12) . . ?
C20 C21 C22 120.13(13) . . ?
C21 C22 C17 122.80(12) . . ?
C28 C23 C24 114.66(12) . . ?
C28 C23 B1 124.41(11) . . ?
C24 C23 B1 120.82(11) . . ?
C25 C24 C23 123.07(12) . . ?
C26 C25 C24 120.22(13) . . ?
C27 C26 C25 118.79(12) . . ?
C26 C27 C28 120.24(13) . . ?
C27 C28 C23 123.02(12) . . ?
C34 C29 C30 114.93(11) . . ?
C34 C29 B1 122.98(11) . . ?
C30 C29 B1 121.88(11) . . ?
C31 C30 C29 123.31(12) . . ?
C32 C31 C30 119.78(12) . . ?
C31 C32 C33 118.75(12) . . ?
C32 C33 C34 120.61(13) . . ?
C33 C34 C29 122.61(12) . . ?
N1S C1S C2S 178.33(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.045
