# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_d1564a_a_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1414095'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 Co N6 O2'
_chemical_formula_sum            'C38 H24 Co N6 O2'
_chemical_formula_weight         655.56

# start Validation Reply Form
_vrf_PLAT869_d1564a_a_sq_s       
;
PROBLEM: ALERTS Related to the use of SQUEEZE Suppressed  ! Info
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly Acetonitrile). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2003) indicated there was a 
total solvent cavity of 270A**3. In the final cycles of refinement, 
this contribution of 28 electrons to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;
# end Validation Reply Form

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.8833(6)
_cell_length_b                   17.2831(4)
_cell_length_c                   19.1606(8)
_cell_angle_alpha                90
_cell_angle_beta                 121.054(1)
_cell_angle_gamma                90
_cell_volume                     5924.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      66.47

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.926
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58184
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         67.273
_diffrn_reflns_theta_full        67.273
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5287
_reflns_number_gt                4412
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0398P)²+6.6308P] 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         5287
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30027(2) 0.46951(2) 0.38954(2) 0.02806(11) Uani 1 1 d . . . . .
O1 O 0.25251(9) 0.52227(9) 0.45222(10) 0.0374(4) Uani 1 1 d . . . . .
O2 O 0.35481(8) 0.39328(8) 0.47983(9) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.36651(10) 0.55530(10) 0.43912(10) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.42516(10) 0.56311(10) 0.43202(10) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.37563(10) 0.44992(10) 0.35343(10) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.23623(9) 0.38566(10) 0.34016(10) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.17513(10) 0.39289(10) 0.26830(11) 0.0320(4) Uani 1 1 d . . . . .
N6 N 0.22452(10) 0.51891(10) 0.28723(11) 0.0311(4) Uani 1 1 d . . . . .
C1 C 0.28966(12) 0.58241(12) 0.48896(13) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.26940(13) 0.62756(12) 0.53942(13) 0.0310(5) Uani 1 1 d . . . . .
C3 C 0.20693(14) 0.60570(13) 0.54371(16) 0.0401(6) Uani 1 1 d . . . . .
H3A H 0.1785 0.5618 0.5142 0.048 Uiso 1 1 calc R U . . .
C4 C 0.18642(15) 0.64730(15) 0.59036(16) 0.0459(6) Uani 1 1 d . . . . .
H4A H 0.1438 0.6325 0.5929 0.055 Uiso 1 1 calc R U . . .
C5 C 0.22862(15) 0.71098(14) 0.63361(16) 0.0444(6) Uani 1 1 d . . . . .
H5A H 0.2149 0.7395 0.6663 0.053 Uiso 1 1 calc R U . . .
C6 C 0.28957(14) 0.73341(14) 0.63002(14) 0.0389(5) Uani 1 1 d . . . . .
H6A H 0.3174 0.7774 0.6601 0.047 Uiso 1 1 calc R U . . .
C7 C 0.31182(13) 0.69241(12) 0.58241(13) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.37590(13) 0.71631(13) 0.57640(13) 0.0340(5) Uani 1 1 d . . . . .
C9 C 0.41976(15) 0.77988(15) 0.62088(16) 0.0478(6) Uani 1 1 d . . . . .
H9A H 0.4085 0.8061 0.6568 0.057 Uiso 1 1 calc R U . . .
C10 C 0.47812(17) 0.80501(16) 0.61387(18) 0.0565(8) Uani 1 1 d . . . . .
H10A H 0.5074 0.8478 0.6453 0.068 Uiso 1 1 calc R U . . .
C11 C 0.49472(15) 0.76808(15) 0.56086(17) 0.0503(7) Uani 1 1 d . . . . .
H11A H 0.5343 0.7867 0.5546 0.060 Uiso 1 1 calc R U . . .
C12 C 0.45384(13) 0.70419(13) 0.51715(15) 0.0385(5) Uani 1 1 d . . . . .
H12A H 0.4659 0.6792 0.4812 0.046 Uiso 1 1 calc R U . . .
C13 C 0.39485(12) 0.67566(12) 0.52489(13) 0.0320(5) Uani 1 1 d . . . . .
C14 C 0.35198(12) 0.60661(12) 0.48349(12) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.43081(11) 0.50312(12) 0.38735(12) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.49340(12) 0.50007(13) 0.37975(12) 0.0300(5) Uani 1 1 d . . . . .
H16A H 0.5316 0.5380 0.4047 0.036 Uiso 1 1 calc R U . . .
C17 C 0.49859(13) 0.44077(13) 0.33528(13) 0.0345(5) Uani 1 1 d . . . . .
H17A H 0.5411 0.4368 0.3297 0.041 Uiso 1 1 calc R U . . .
C18 C 0.44131(13) 0.38656(14) 0.29847(14) 0.0373(5) Uani 1 1 d . . . . .
H18A H 0.4435 0.3458 0.2665 0.045 Uiso 1 1 calc R U . . .
C19 C 0.38143(13) 0.39326(13) 0.30935(13) 0.0341(5) Uani 1 1 d . . . . .
H19A H 0.3425 0.3561 0.2845 0.041 Uiso 1 1 calc R U . . .
C20 C 0.32377(11) 0.32682(12) 0.45785(12) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.35672(12) 0.26003(12) 0.51121(12) 0.0280(5) Uani 1 1 d . . . . .
C22 C 0.42570(13) 0.26827(14) 0.58399(13) 0.0356(5) Uani 1 1 d . . . . .
H22A H 0.4507 0.3167 0.5973 0.043 Uiso 1 1 calc R U . . .
C23 C 0.45728(13) 0.20654(15) 0.63614(14) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.5045 0.2118 0.6849 0.050 Uiso 1 1 calc R U . . .
C24 C 0.41953(14) 0.13642(15) 0.61678(14) 0.0421(6) Uani 1 1 d . . . . .
H24A H 0.4407 0.0941 0.6533 0.050 Uiso 1 1 calc R U . . .
C25 C 0.35194(13) 0.12718(13) 0.54548(13) 0.0353(5) Uani 1 1 d . . . . .
H25A H 0.3272 0.0786 0.5336 0.042 Uiso 1 1 calc R U . . .
C26 C 0.31891(12) 0.18888(12) 0.48987(12) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.24870(11) 0.17993(12) 0.41187(12) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.21078(13) 0.10873(13) 0.38940(13) 0.0328(5) Uani 1 1 d . . . . .
H28A H 0.2293 0.0671 0.4272 0.039 Uiso 1 1 calc R U . . .
C29 C 0.14755(13) 0.09747(13) 0.31420(14) 0.0378(5) Uani 1 1 d . . . . .
H29A H 0.1227 0.0489 0.3006 0.045 Uiso 1 1 calc R U . . .
C30 C 0.12045(13) 0.15782(13) 0.25849(14) 0.0370(5) Uani 1 1 d . . . . .
H30A H 0.0779 0.1499 0.2058 0.044 Uiso 1 1 calc R U . . .
C31 C 0.15490(12) 0.22934(13) 0.27898(13) 0.0305(5) Uani 1 1 d . . . . .
H31A H 0.1349 0.2703 0.2405 0.037 Uiso 1 1 calc R U . . .
C32 C 0.21904(11) 0.24252(12) 0.35587(13) 0.0270(4) Uani 1 1 d . . . . .
C33 C 0.25666(11) 0.31678(12) 0.38102(12) 0.0258(4) Uani 1 1 d . . . . .
C34 C 0.16994(12) 0.46759(12) 0.23987(13) 0.0309(5) Uani 1 1 d . . . . .
C35 C 0.11036(13) 0.48823(14) 0.16327(15) 0.0412(6) Uani 1 1 d . . . . .
H35A H 0.0717 0.4522 0.1315 0.049 Uiso 1 1 calc R U . . .
C36 C 0.10858(15) 0.56170(15) 0.13456(16) 0.0449(6) Uani 1 1 d . . . . .
H36A H 0.0694 0.5764 0.0818 0.054 Uiso 1 1 calc R U . . .
C37 C 0.16418(14) 0.61393(14) 0.18303(16) 0.0424(6) Uani 1 1 d . . . . .
H37A H 0.1631 0.6652 0.1646 0.051 Uiso 1 1 calc R U . . .
C38 C 0.22094(13) 0.59045(13) 0.25831(15) 0.0376(5) Uani 1 1 d . . . . .
H38A H 0.2592 0.6264 0.2912 0.045 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
Co1 N4 1.8651(17) . ?
Co1 N1 1.9127(17) . ?
Co1 N6 1.9685(18) . ?
Co1 O2 1.9982(15) . ?
Co1 N3 2.0479(18) . ?
Co1 O1 2.1224(16) . ?
O1 C1 1.271(3) . ?
O2 C20 1.279(2) . ?
N1 N2 1.307(2) . ?
N1 C14 1.367(3) . ?
N2 C15 1.388(3) . ?
N3 C19 1.339(3) . ?
N3 C15 1.350(3) . ?
N4 N5 1.314(2) . ?
N4 C33 1.367(3) . ?
N5 C34 1.384(3) . ?
N6 C38 1.341(3) . ?
N6 C34 1.357(3) . ?
C1 C14 1.421(3) . ?
C1 C2 1.464(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.366(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.410(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.461(3) . ?
C8 C9 1.402(3) . ?
C8 C13 1.424(3) . ?
C9 C10 1.364(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.404(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.457(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.372(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C33 1.426(3) . ?
C20 C21 1.458(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.403(3) . ?
C22 C23 1.375(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.411(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.465(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.421(3) . ?
C28 C29 1.376(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.407(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.451(3) . ?
C34 C35 1.395(3) . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N1 179.14(8) . . ?
N4 Co1 N6 80.46(7) . . ?
N1 Co1 N6 99.33(7) . . ?
N4 Co1 O2 82.31(7) . . ?
N1 Co1 O2 97.93(6) . . ?
N6 Co1 O2 162.64(7) . . ?
N4 Co1 N3 100.07(7) . . ?
N1 Co1 N3 79.11(7) . . ?
N6 Co1 N3 95.63(7) . . ?
O2 Co1 N3 89.39(7) . . ?
N4 Co1 O1 101.40(7) . . ?
N1 Co1 O1 79.43(7) . . ?
N6 Co1 O1 90.37(7) . . ?
O2 Co1 O1 91.02(6) . . ?
N3 Co1 O1 158.38(6) . . ?
C1 O1 Co1 109.52(14) . . ?
C20 O2 Co1 109.97(13) . . ?
N2 N1 C14 121.23(17) . . ?
N2 N1 Co1 120.32(14) . . ?
C14 N1 Co1 118.43(14) . . ?
N1 N2 C15 111.68(17) . . ?
C19 N3 C15 117.99(19) . . ?
C19 N3 Co1 132.03(15) . . ?
C15 N3 Co1 109.79(14) . . ?
N5 N4 C33 122.04(17) . . ?
N5 N4 Co1 120.81(14) . . ?
C33 N4 Co1 117.13(13) . . ?
N4 N5 C34 109.74(17) . . ?
C38 N6 C34 118.53(19) . . ?
C38 N6 Co1 131.01(16) . . ?
C34 N6 Co1 110.41(14) . . ?
O1 C1 C14 121.4(2) . . ?
O1 C1 C2 120.0(2) . . ?
C14 C1 C2 118.63(19) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 120.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C2 C7 C6 117.6(2) . . ?
C2 C7 C8 120.4(2) . . ?
C6 C7 C8 122.0(2) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 120.8(2) . . ?
C13 C8 C7 120.6(2) . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.2(2) . . ?
C12 C13 C14 123.8(2) . . ?
C8 C13 C14 118.0(2) . . ?
N1 C14 C1 111.13(18) . . ?
N1 C14 C13 126.8(2) . . ?
C1 C14 C13 122.00(19) . . ?
N3 C15 N2 118.86(19) . . ?
N3 C15 C16 122.6(2) . . ?
N2 C15 C16 118.50(19) . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 118.6(2) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N3 C19 C18 122.9(2) . . ?
N3 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
O2 C20 C33 120.70(19) . . ?
O2 C20 C21 120.31(18) . . ?
C33 C20 C21 118.99(18) . . ?
C22 C21 C26 120.9(2) . . ?
C22 C21 C20 119.20(19) . . ?
C26 C21 C20 119.89(18) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 117.38(19) . . ?
C21 C26 C27 120.42(19) . . ?
C25 C26 C27 122.19(19) . . ?
C28 C27 C32 118.55(19) . . ?
C28 C27 C26 120.95(19) . . ?
C32 C27 C26 120.45(19) . . ?
C29 C28 C27 122.0(2) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C30 119.3(2) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C31 C32 C27 118.42(19) . . ?
C31 C32 C33 123.41(19) . . ?
C27 C32 C33 118.17(18) . . ?
N4 C33 C20 109.61(18) . . ?
N4 C33 C32 128.65(18) . . ?
C20 C33 C32 121.73(18) . . ?
N6 C34 N5 118.58(19) . . ?
N6 C34 C35 121.5(2) . . ?
N5 C34 C35 119.9(2) . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
N6 C38 C37 122.7(2) . . ?
N6 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 N2 C15 177.50(17) . . . . ?
Co1 N1 N2 C15 -0.8(2) . . . . ?
N6 Co1 N4 N5 -0.82(16) . . . . ?
O2 Co1 N4 N5 177.10(16) . . . . ?
N3 Co1 N4 N5 -94.90(16) . . . . ?
O1 Co1 N4 N5 87.62(16) . . . . ?
N6 Co1 N4 C33 177.69(16) . . . . ?
O2 Co1 N4 C33 -4.38(15) . . . . ?
N3 Co1 N4 C33 83.61(15) . . . . ?
O1 Co1 N4 C33 -93.87(15) . . . . ?
C33 N4 N5 C34 -177.53(18) . . . . ?
Co1 N4 N5 C34 0.9(2) . . . . ?
Co1 O1 C1 C14 1.2(2) . . . . ?
Co1 O1 C1 C2 -177.65(15) . . . . ?
O1 C1 C2 C3 -2.8(3) . . . . ?
C14 C1 C2 C3 178.3(2) . . . . ?
O1 C1 C2 C7 177.73(19) . . . . ?
C14 C1 C2 C7 -1.2(3) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
C3 C2 C7 C8 -178.5(2) . . . . ?
C1 C2 C7 C8 0.9(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 178.7(2) . . . . ?
C2 C7 C8 C9 -178.3(2) . . . . ?
C6 C7 C8 C9 2.6(3) . . . . ?
C2 C7 C8 C13 2.0(3) . . . . ?
C6 C7 C8 C13 -177.2(2) . . . . ?
C13 C8 C9 C10 2.2(4) . . . . ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -2.2(5) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 2.7(4) . . . . ?
C11 C12 C13 C14 -177.0(2) . . . . ?
C9 C8 C13 C12 -3.9(3) . . . . ?
C7 C8 C13 C12 175.8(2) . . . . ?
C9 C8 C13 C14 175.8(2) . . . . ?
C7 C8 C13 C14 -4.5(3) . . . . ?
N2 N1 C14 C1 -174.41(17) . . . . ?
Co1 N1 C14 C1 3.9(2) . . . . ?
N2 N1 C14 C13 2.5(3) . . . . ?
Co1 N1 C14 C13 -179.21(16) . . . . ?
O1 C1 C14 N1 -3.3(3) . . . . ?
C2 C1 C14 N1 175.57(18) . . . . ?
O1 C1 C14 C13 179.64(19) . . . . ?
C2 C1 C14 C13 -1.5(3) . . . . ?
C12 C13 C14 N1 7.5(3) . . . . ?
C8 C13 C14 N1 -172.3(2) . . . . ?
C12 C13 C14 C1 -176.0(2) . . . . ?
C8 C13 C14 C1 4.3(3) . . . . ?
C19 N3 C15 N2 178.83(18) . . . . ?
Co1 N3 C15 N2 -5.7(2) . . . . ?
C19 N3 C15 C16 -1.5(3) . . . . ?
Co1 N3 C15 C16 173.98(16) . . . . ?
N1 N2 C15 N3 4.5(3) . . . . ?
N1 N2 C15 C16 -175.17(18) . . . . ?
N3 C15 C16 C17 0.6(3) . . . . ?
N2 C15 C16 C17 -179.78(19) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C15 N3 C19 C18 1.0(3) . . . . ?
Co1 N3 C19 C18 -173.28(17) . . . . ?
C17 C18 C19 N3 0.4(3) . . . . ?
Co1 O2 C20 C33 -4.5(2) . . . . ?
Co1 O2 C20 C21 175.47(15) . . . . ?
O2 C20 C21 C22 -4.8(3) . . . . ?
C33 C20 C21 C22 175.1(2) . . . . ?
O2 C20 C21 C26 174.40(19) . . . . ?
C33 C20 C21 C26 -5.7(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 178.7(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C22 C21 C26 C25 1.8(3) . . . . ?
C20 C21 C26 C25 -177.37(19) . . . . ?
C22 C21 C26 C27 -177.0(2) . . . . ?
C20 C21 C26 C27 3.8(3) . . . . ?
C24 C25 C26 C21 -1.6(3) . . . . ?
C24 C25 C26 C27 177.2(2) . . . . ?
C21 C26 C27 C28 179.3(2) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C21 C26 C27 C32 1.7(3) . . . . ?
C25 C26 C27 C32 -177.1(2) . . . . ?
C32 C27 C28 C29 2.1(3) . . . . ?
C26 C27 C28 C29 -175.5(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 -2.2(4) . . . . ?
C29 C30 C31 C32 1.4(4) . . . . ?
C30 C31 C32 C27 1.2(3) . . . . ?
C30 C31 C32 C33 -178.9(2) . . . . ?
C28 C27 C32 C31 -2.8(3) . . . . ?
C26 C27 C32 C31 174.75(19) . . . . ?
C28 C27 C32 C33 177.3(2) . . . . ?
C26 C27 C32 C33 -5.1(3) . . . . ?
N5 N4 C33 C20 -178.34(18) . . . . ?
Co1 N4 C33 C20 3.2(2) . . . . ?
N5 N4 C33 C32 0.7(3) . . . . ?
Co1 N4 C33 C32 -177.82(17) . . . . ?
O2 C20 C33 N4 1.2(3) . . . . ?
C21 C20 C33 N4 -178.75(18) . . . . ?
O2 C20 C33 C32 -177.90(19) . . . . ?
C21 C20 C33 C32 2.2(3) . . . . ?
C31 C32 C33 N4 4.4(3) . . . . ?
C27 C32 C33 N4 -175.7(2) . . . . ?
C31 C32 C33 C20 -176.7(2) . . . . ?
C27 C32 C33 C20 3.2(3) . . . . ?
C38 N6 C34 N5 177.5(2) . . . . ?
Co1 N6 C34 N5 -0.2(2) . . . . ?
C38 N6 C34 C35 -1.1(3) . . . . ?
Co1 N6 C34 C35 -178.77(18) . . . . ?
N4 N5 C34 N6 -0.4(3) . . . . ?
N4 N5 C34 C35 178.2(2) . . . . ?
N6 C34 C35 C36 2.0(4) . . . . ?
N5 C34 C35 C36 -176.6(2) . . . . ?
C34 C35 C36 C37 -2.1(4) . . . . ?
C35 C36 C37 C38 1.4(4) . . . . ?
C34 N6 C38 C37 0.4(3) . . . . ?
Co1 N6 C38 C37 177.43(17) . . . . ?
C36 C37 C38 N6 -0.5(4) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.046




####################################################################### 
# 
# 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_d1570
_database_code_depnum_ccdc_archive 'CCDC 1414096'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 Co N6 O2'
_chemical_formula_sum            'C38 H24 Co N6 O2'
_chemical_formula_weight         655.56

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.2693(9)
_cell_length_b                   17.2515(7)
_cell_length_c                   19.1030(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.899(2)
_cell_angle_gamma                90
_cell_volume                     6014.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    325(2)
_cell_measurement_reflns_used    7719
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      64.35

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.852
_shelx_estimated_absorpt_T_min   0.444
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      325(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35226
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         67.293
_diffrn_reflns_theta_full        67.293
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5341
_reflns_number_gt                4114
_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0368P)²+4.5436P] 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         5341
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30419(2) 0.47169(2) 0.39287(2) 0.04574(12) Uani 1 1 d . . . . .
O1 O 0.25857(9) 0.52254(9) 0.45528(11) 0.0593(4) Uani 1 1 d . . . . .
O2 O 0.35874(9) 0.39043(9) 0.48168(9) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.36914(10) 0.55840(10) 0.44186(11) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.42577(10) 0.56713(10) 0.43343(11) 0.0483(5) Uani 1 1 d . . . . .
N3 N 0.37727(10) 0.45376(10) 0.35533(11) 0.0488(5) Uani 1 1 d . . . . .
N4 N 0.23938(10) 0.38584(10) 0.34383(11) 0.0447(4) Uani 1 1 d . . . . .
N5 N 0.17849(11) 0.39360(11) 0.27317(12) 0.0547(5) Uani 1 1 d . . . . .
N6 N 0.22653(11) 0.51966(11) 0.28762(13) 0.0530(5) Uani 1 1 d . . . . .
C1 C 0.29384(13) 0.58357(12) 0.49179(14) 0.0476(5) Uani 1 1 d . . . . .
C2 C 0.27249(14) 0.62785(13) 0.54154(15) 0.0513(6) Uani 1 1 d . . . . .
C3 C 0.21151(16) 0.60490(15) 0.54527(19) 0.0692(8) Uani 1 1 d . . . . .
H3A H 0.1847 0.5618 0.5160 0.083 Uiso 1 1 calc R U . . .
C4 C 0.19072(18) 0.64564(17) 0.5920(2) 0.0787(9) Uani 1 1 d . . . . .
H4A H 0.1501 0.6302 0.5946 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2307(2) 0.70946(18) 0.6349(2) 0.0803(9) Uani 1 1 d . . . . .
H5A H 0.2168 0.7369 0.6667 0.096 Uiso 1 1 calc R U . . .
C6 C 0.29020(17) 0.73328(16) 0.63168(17) 0.0692(8) Uani 1 1 d . . . . .
H6A H 0.3162 0.7767 0.6613 0.083 Uiso 1 1 calc R U . . .
C7 C 0.31303(14) 0.69347(13) 0.58447(14) 0.0538(6) Uani 1 1 d . . . . .
C8 C 0.37571(14) 0.71847(14) 0.57881(15) 0.0564(6) Uani 1 1 d . . . . .
C9 C 0.41745(18) 0.78288(17) 0.62290(19) 0.0814(9) Uani 1 1 d . . . . .
H9A H 0.4059 0.8085 0.6577 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4744(2) 0.8089(2) 0.6162(2) 0.1010(12) Uani 1 1 d . . . . .
H10A H 0.5017 0.8514 0.6466 0.121 Uiso 1 1 calc R U . . .
C11 C 0.49186(19) 0.77212(18) 0.5640(2) 0.0917(11) Uani 1 1 d . . . . .
H11A H 0.5298 0.7910 0.5580 0.110 Uiso 1 1 calc R U . . .
C12 C 0.45322(15) 0.70771(15) 0.52084(18) 0.0683(8) Uani 1 1 d . . . . .
H12A H 0.4657 0.6831 0.4863 0.082 Uiso 1 1 calc R U . . .
C13 C 0.39525(13) 0.67852(13) 0.52809(14) 0.0517(6) Uani 1 1 d . . . . .
C14 C 0.35437(12) 0.60906(12) 0.48657(13) 0.0453(5) Uani 1 1 d . . . . .
C15 C 0.43088(12) 0.50724(12) 0.38832(13) 0.0446(5) Uani 1 1 d . . . . .
C16 C 0.49167(13) 0.50383(14) 0.37951(14) 0.0513(6) Uani 1 1 d . . . . .
H16A H 0.5283 0.5411 0.4032 0.062 Uiso 1 1 calc R U . . .
C17 C 0.49633(14) 0.44463(16) 0.33534(16) 0.0609(7) Uani 1 1 d . . . . .
H17A H 0.5369 0.4406 0.3293 0.073 Uiso 1 1 calc R U . . .
C18 C 0.44073(15) 0.39058(15) 0.29957(16) 0.0658(7) Uani 1 1 d . . . . .
H18A H 0.4427 0.3507 0.2680 0.079 Uiso 1 1 calc R U . . .
C19 C 0.38253(15) 0.39679(14) 0.31137(16) 0.0606(7) Uani 1 1 d . . . . .
H19A H 0.3454 0.3600 0.2879 0.073 Uiso 1 1 calc R U . . .
C20 C 0.32688(12) 0.32510(12) 0.45962(13) 0.0448(5) Uani 1 1 d . . . . .
C21 C 0.35905(12) 0.25720(12) 0.51141(13) 0.0450(5) Uani 1 1 d . . . . .
C22 C 0.42754(14) 0.26324(15) 0.58258(15) 0.0605(7) Uani 1 1 d . . . . .
H22A H 0.4528 0.3100 0.5956 0.073 Uiso 1 1 calc R U . . .
C23 C 0.45780(15) 0.20091(17) 0.63332(17) 0.0735(8) Uani 1 1 d . . . . .
H23A H 0.5040 0.2048 0.6799 0.088 Uiso 1 1 calc R U . . .
C24 C 0.41918(16) 0.13219(16) 0.61481(17) 0.0723(8) Uani 1 1 d . . . . .
H24A H 0.4392 0.0902 0.6501 0.087 Uiso 1 1 calc R U . . .
C25 C 0.35203(14) 0.12488(14) 0.54540(15) 0.0595(7) Uani 1 1 d . . . . .
H25A H 0.3270 0.0780 0.5343 0.071 Uiso 1 1 calc R U . . .
C26 C 0.32019(12) 0.18690(12) 0.49068(13) 0.0447(5) Uani 1 1 d . . . . .
C27 C 0.24979(12) 0.17989(12) 0.41411(13) 0.0440(5) Uani 1 1 d . . . . .
C28 C 0.21118(14) 0.10965(14) 0.39162(16) 0.0580(6) Uani 1 1 d . . . . .
H28A H 0.2291 0.0681 0.4277 0.070 Uiso 1 1 calc R U . . .
C29 C 0.14788(15) 0.10063(15) 0.31809(17) 0.0681(7) Uani 1 1 d . . . . .
H29A H 0.1230 0.0536 0.3049 0.082 Uiso 1 1 calc R U . . .
C30 C 0.12108(15) 0.16096(15) 0.26383(17) 0.0692(8) Uani 1 1 d . . . . .
H30A H 0.0789 0.1542 0.2131 0.083 Uiso 1 1 calc R U . . .
C31 C 0.15620(13) 0.23150(14) 0.28385(15) 0.0569(6) Uani 1 1 d . . . . .
H31A H 0.1368 0.2721 0.2466 0.068 Uiso 1 1 calc R U . . .
C32 C 0.22065(12) 0.24352(12) 0.35928(13) 0.0440(5) Uani 1 1 d . . . . .
C33 C 0.25945(12) 0.31680(12) 0.38406(13) 0.0423(5) Uani 1 1 d . . . . .
C34 C 0.17241(13) 0.46835(13) 0.24327(15) 0.0517(6) Uani 1 1 d . . . . .
C35 C 0.11255(16) 0.48757(16) 0.16815(17) 0.0708(8) Uani 1 1 d . . . . .
H35A H 0.0753 0.4518 0.1390 0.085 Uiso 1 1 calc R U . . .
C36 C 0.10913(19) 0.56019(19) 0.13741(19) 0.0806(9) Uani 1 1 d . . . . .
H36A H 0.0700 0.5739 0.0864 0.097 Uiso 1 1 calc R U . . .
C37 C 0.16397(18) 0.61268(18) 0.1824(2) 0.0791(9) Uani 1 1 d . . . . .
H37A H 0.1621 0.6625 0.1629 0.095 Uiso 1 1 calc R U . . .
C38 C 0.22117(16) 0.59027(15) 0.25620(19) 0.0684(8) Uani 1 1 d . . . . .
H38A H 0.2583 0.6259 0.2862 0.082 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
Co1 N4 1.9091(18) . ?
Co1 N1 1.9221(18) . ?
Co1 N6 2.011(2) . ?
Co1 O2 2.0416(16) . ?
Co1 N3 2.042(2) . ?
Co1 O1 2.0786(17) . ?
O1 C1 1.273(3) . ?
O2 C20 1.270(2) . ?
N1 N2 1.303(3) . ?
N1 C14 1.367(3) . ?
N2 C15 1.385(3) . ?
N3 C19 1.334(3) . ?
N3 C15 1.346(3) . ?
N4 N5 1.312(3) . ?
N4 C33 1.362(3) . ?
N5 C34 1.389(3) . ?
N6 C38 1.337(3) . ?
N6 C34 1.351(3) . ?
C1 C14 1.412(3) . ?
C1 C2 1.462(3) . ?
C2 C3 1.392(4) . ?
C2 C7 1.404(3) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.362(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.404(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.457(4) . ?
C8 C9 1.402(4) . ?
C8 C13 1.414(3) . ?
C9 C10 1.359(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.376(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.403(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.454(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.360(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C33 1.427(3) . ?
C20 C21 1.457(3) . ?
C21 C22 1.395(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.367(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.367(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.403(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.465(3) . ?
C27 C28 1.402(3) . ?
C27 C32 1.421(3) . ?
C28 C29 1.367(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.375(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.403(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.450(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.369(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.375(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.362(4) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N1 179.75(10) . . ?
N4 Co1 N6 79.24(8) . . ?
N1 Co1 N6 100.51(7) . . ?
N4 Co1 O2 80.45(7) . . ?
N1 Co1 O2 99.79(7) . . ?
N6 Co1 O2 159.69(7) . . ?
N4 Co1 N3 101.43(8) . . ?
N1 Co1 N3 78.60(8) . . ?
N6 Co1 N3 95.38(8) . . ?
O2 Co1 N3 88.72(7) . . ?
N4 Co1 O1 100.19(7) . . ?
N1 Co1 O1 79.80(7) . . ?
N6 Co1 O1 90.81(8) . . ?
O2 Co1 O1 92.67(7) . . ?
N3 Co1 O1 158.27(7) . . ?
C1 O1 Co1 110.25(15) . . ?
C20 O2 Co1 110.78(14) . . ?
N2 N1 C14 121.80(18) . . ?
N2 N1 Co1 120.58(14) . . ?
C14 N1 Co1 117.61(15) . . ?
N1 N2 C15 111.31(18) . . ?
C19 N3 C15 118.4(2) . . ?
C19 N3 Co1 131.12(17) . . ?
C15 N3 Co1 110.27(15) . . ?
N5 N4 C33 121.84(18) . . ?
N5 N4 Co1 120.54(14) . . ?
C33 N4 Co1 117.62(14) . . ?
N4 N5 C34 110.61(19) . . ?
C38 N6 C34 117.8(2) . . ?
C38 N6 Co1 131.35(19) . . ?
C34 N6 Co1 110.81(14) . . ?
O1 C1 C14 121.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C14 C1 C2 118.8(2) . . ?
C3 C2 C7 120.5(2) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 119.9(2) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C2 117.3(2) . . ?
C6 C7 C8 122.3(2) . . ?
C2 C7 C8 120.4(2) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 120.8(2) . . ?
C13 C8 C7 120.6(2) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C8 118.4(2) . . ?
C12 C13 C14 123.5(2) . . ?
C8 C13 C14 118.1(2) . . ?
N1 C14 C1 110.84(19) . . ?
N1 C14 C13 127.1(2) . . ?
C1 C14 C13 122.0(2) . . ?
N3 C15 N2 119.0(2) . . ?
N3 C15 C16 122.2(2) . . ?
N2 C15 C16 118.9(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
O2 C20 C33 120.8(2) . . ?
O2 C20 C21 120.2(2) . . ?
C33 C20 C21 118.94(19) . . ?
C22 C21 C26 120.5(2) . . ?
C22 C21 C20 119.5(2) . . ?
C26 C21 C20 119.95(19) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C27 122.4(2) . . ?
C21 C26 C27 120.3(2) . . ?
C28 C27 C32 118.5(2) . . ?
C28 C27 C26 121.0(2) . . ?
C32 C27 C26 120.49(19) . . ?
C29 C28 C27 121.8(2) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C27 118.0(2) . . ?
C31 C32 C33 123.8(2) . . ?
C27 C32 C33 118.24(19) . . ?
N4 C33 C20 110.13(18) . . ?
N4 C33 C32 128.13(19) . . ?
C20 C33 C32 121.72(19) . . ?
N6 C34 C35 121.8(2) . . ?
N6 C34 N5 118.7(2) . . ?
C35 C34 N5 119.4(2) . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
N6 C38 C37 123.2(3) . . ?
N6 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?

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
C14 N1 N2 C15 177.68(18) . . . . ?
Co1 N1 N2 C15 -1.1(2) . . . . ?
C33 N4 N5 C34 -177.2(2) . . . . ?
Co1 N4 N5 C34 1.6(3) . . . . ?
Co1 O1 C1 C14 0.5(3) . . . . ?
Co1 O1 C1 C2 -178.38(16) . . . . ?
O1 C1 C2 C3 -3.1(3) . . . . ?
C14 C1 C2 C3 178.0(2) . . . . ?
O1 C1 C2 C7 177.5(2) . . . . ?
C14 C1 C2 C7 -1.4(3) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C5 C6 C7 C8 178.9(3) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C1 C2 C7 C6 -179.5(2) . . . . ?
C3 C2 C7 C8 -178.5(2) . . . . ?
C1 C2 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C2 C7 C8 C9 -178.6(3) . . . . ?
C6 C7 C8 C13 -177.5(2) . . . . ?
C2 C7 C8 C13 2.0(4) . . . . ?
C13 C8 C9 C10 2.0(5) . . . . ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C8 2.1(4) . . . . ?
C11 C12 C13 C14 -177.5(3) . . . . ?
C9 C8 C13 C12 -3.4(4) . . . . ?
C7 C8 C13 C12 176.1(2) . . . . ?
C9 C8 C13 C14 176.3(2) . . . . ?
C7 C8 C13 C14 -4.2(3) . . . . ?
N2 N1 C14 C1 -175.24(18) . . . . ?
Co1 N1 C14 C1 3.6(2) . . . . ?
N2 N1 C14 C13 1.8(3) . . . . ?
Co1 N1 C14 C13 -179.34(18) . . . . ?
O1 C1 C14 N1 -2.6(3) . . . . ?
C2 C1 C14 N1 176.29(19) . . . . ?
O1 C1 C14 C13 -179.8(2) . . . . ?
C2 C1 C14 C13 -1.0(3) . . . . ?
C12 C13 C14 N1 6.6(4) . . . . ?
C8 C13 C14 N1 -173.0(2) . . . . ?
C12 C13 C14 C1 -176.6(2) . . . . ?
C8 C13 C14 C1 3.8(3) . . . . ?
C19 N3 C15 N2 179.4(2) . . . . ?
Co1 N3 C15 N2 -5.8(2) . . . . ?
C19 N3 C15 C16 -1.5(3) . . . . ?
Co1 N3 C15 C16 173.36(17) . . . . ?
N1 N2 C15 N3 4.7(3) . . . . ?
N1 N2 C15 C16 -174.44(19) . . . . ?
N3 C15 C16 C17 0.6(3) . . . . ?
N2 C15 C16 C17 179.8(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C15 N3 C19 C18 0.7(4) . . . . ?
Co1 N3 C19 C18 -172.83(19) . . . . ?
C17 C18 C19 N3 0.9(4) . . . . ?
Co1 O2 C20 C33 -3.9(3) . . . . ?
Co1 O2 C20 C21 175.93(16) . . . . ?
O2 C20 C21 C22 -4.5(3) . . . . ?
C33 C20 C21 C22 175.4(2) . . . . ?
O2 C20 C21 C26 173.8(2) . . . . ?
C33 C20 C21 C26 -6.4(3) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 -1.9(4) . . . . ?
C24 C25 C26 C27 177.3(2) . . . . ?
C22 C21 C26 C25 1.9(3) . . . . ?
C20 C21 C26 C25 -176.3(2) . . . . ?
C22 C21 C26 C27 -177.3(2) . . . . ?
C20 C21 C26 C27 4.5(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C21 C26 C27 C28 178.5(2) . . . . ?
C25 C26 C27 C32 -178.0(2) . . . . ?
C21 C26 C27 C32 1.2(3) . . . . ?
C32 C27 C28 C29 1.7(4) . . . . ?
C26 C27 C28 C29 -175.7(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 -2.1(5) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 1.4(4) . . . . ?
C30 C31 C32 C33 -179.2(2) . . . . ?
C28 C27 C32 C31 -2.7(3) . . . . ?
C26 C27 C32 C31 174.7(2) . . . . ?
C28 C27 C32 C33 177.9(2) . . . . ?
C26 C27 C32 C33 -4.7(3) . . . . ?
N5 N4 C33 C20 -178.89(19) . . . . ?
Co1 N4 C33 C20 2.3(2) . . . . ?
N5 N4 C33 C32 -0.2(3) . . . . ?
Co1 N4 C33 C32 -179.07(18) . . . . ?
O2 C20 C33 N4 1.3(3) . . . . ?
C21 C20 C33 N4 -178.51(19) . . . . ?
O2 C20 C33 C32 -177.4(2) . . . . ?
C21 C20 C33 C32 2.7(3) . . . . ?
C31 C32 C33 N4 4.9(4) . . . . ?
C27 C32 C33 N4 -175.7(2) . . . . ?
C31 C32 C33 C20 -176.6(2) . . . . ?
C27 C32 C33 C20 2.8(3) . . . . ?
C38 N6 C34 C35 -0.8(4) . . . . ?
Co1 N6 C34 C35 -180.0(2) . . . . ?
C38 N6 C34 N5 177.2(2) . . . . ?
Co1 N6 C34 N5 -1.9(3) . . . . ?
N4 N5 C34 N6 0.4(3) . . . . ?
N4 N5 C34 C35 178.4(2) . . . . ?
N6 C34 C35 C36 1.4(4) . . . . ?
N5 C34 C35 C36 -176.6(3) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C34 N6 C38 C37 0.4(4) . . . . ?
Co1 N6 C38 C37 179.3(2) . . . . ?
C36 C37 C38 N6 -0.5(5) . . . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037



