# 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_110K
_database_code_depnum_ccdc_archive 'CCDC 1403742'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(PF6)2
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) hexafluorophosphate'
_chemical_formula_moiety         'C40 H28 Co N8, 4(F2.47 P0.37), 4(F0.53 P0.13)'
_chemical_formula_sum            'C40 H28 Co F12 N8 P2'
_chemical_formula_weight         969.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   8.785(2)
_cell_length_b                   8.785(2)
_cell_length_c                   57.646(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4449(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            25113
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         1.413
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.509
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3183
_refine_ls_wR_factor_ref         0.3402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6
 with sigma of 0.02
 F2-F3 \\sim F2-F4 \\sim F2-F5 \\sim F2-F6
 with sigma of 0.02
 F6-F1 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
 with sigma of 0.02
 F5-F1 \\sim F5-F2 \\sim F5-F3 \\sim F5-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(F6)
Uanis(F1) = Uanis(F1A)
Uanis(P1) = Uanis(P1A)
Uanis(F5) = Uanis(F5A)
4. Others
 Sof(F1A)=0.5*(1-FVAR(2))
 Sof(F1)=0.5*FVAR(2)
 Sof(P1A)=0.5*(1-FVAR(3))
 Sof(P1)=0.5*FVAR(3)
 Sof(F5A)=0.5*(1-FVAR(4))
 Sof(F5)=0.5*FVAR(4)
 Fixed Sof: F4(0.5) F2(0.5) F3(0.5) F6(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.7500 0.3750 0.0197(5) Uani 1 4 d S T P . .
N1 N 1.0000 0.7500 0.34163(8) 0.0210(10) Uani 1 2 d S T P . .
N2 N 0.7823(4) 0.6624(3) 0.36798(6) 0.0229(8) Uani 1 1 d . . . . .
N3 N 1.0000 0.7500 0.21928(12) 0.059(2) Uani 1 2 d S T P . .
C1 C 0.8768(4) 0.6991(4) 0.32989(7) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.8737(5) 0.6967(5) 0.30584(7) 0.0313(10) Uani 1 1 d . . . . .
H2 H 0.7866 0.6593 0.2979 0.038 Uiso 1 1 calc R . . . .
C3 C 1.0000 0.7500 0.29330(11) 0.0298(14) Uani 1 2 d S T P . .
C4 C 0.7530(4) 0.6484(4) 0.34516(7) 0.0263(9) Uani 1 1 d . . . . .
C5 C 0.6170(5) 0.5881(6) 0.33722(8) 0.0343(10) Uani 1 1 d . . . . .
H5 H 0.5983 0.5792 0.3210 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5097(5) 0.5412(6) 0.35292(9) 0.0395(11) Uani 1 1 d . . . . .
H6 H 0.4161 0.4989 0.3478 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5400(5) 0.5564(6) 0.37648(9) 0.0360(11) Uani 1 1 d . . . . .
H7 H 0.4673 0.5247 0.3877 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6773(5) 0.6182(4) 0.38332(8) 0.0279(9) Uani 1 1 d . . . . .
H8 H 0.6977 0.6297 0.3994 0.034 Uiso 1 1 calc R . . . .
C9 C 1.0000 0.7500 0.26777(12) 0.0349(15) Uani 1 2 d S T P . .
C10 C 0.9302(8) 0.6368(8) 0.25502(10) 0.0607(17) Uani 1 1 d . . . . .
H10 H 0.8788 0.5560 0.2627 0.073 Uiso 1 1 calc R . . . .
C11 C 0.9355(10) 0.6416(9) 0.23123(11) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.8891 0.5605 0.2229 0.085 Uiso 1 1 calc R . . . .
P1 P 0.5265(7) 0.6008(10) 0.44852(9) 0.0528(17) Uani 0.365(9) 1 d D . . A -1
F5 F 0.4054(12) 0.4855(14) 0.4581(2) 0.075(3) Uani 0.276(6) 1 d D . . A -1
F4 F 0.4207(11) 0.6344(14) 0.42741(16) 0.131(2) Uani 0.5 1 d D . . A -1
F2 F 0.4372(11) 0.7300(13) 0.46309(17) 0.131(2) Uani 0.5 1 d D . . A -1
F3 F 0.6286(12) 0.5827(15) 0.47001(15) 0.131(2) Uani 0.5 1 d D . . A -1
F6 F 0.6403(11) 0.7232(14) 0.43938(17) 0.131(2) Uani 0.5 1 d D . . A -1
F1 F 0.6081(17) 0.4749(15) 0.4348(2) 0.053(3) Uani 0.193(7) 1 d D . . A -1
F1A F 0.6931(16) 0.4957(14) 0.43632(18) 0.053(3) Uani 0.307(7) 1 d . . . A -2
F5A F 0.556(2) 0.435(2) 0.4640(3) 0.075(3) Uani 0.224(6) 1 d . . . A -2
P1A P 0.549(2) 0.537(3) 0.4473(3) 0.0528(17) Uani 0.135(9) 1 d . . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.923(5) . ?
Co1 N1 1.923(5) 11_676 ?
Co1 N2 2.101(3) 11_676 ?
Co1 N2 2.101(3) 16_756 ?
Co1 N2 2.101(3) . ?
Co1 N2 2.101(3) 6_664 ?
N1 C1 1.353(4) . ?
N1 C1 1.353(4) 6_664 ?
N2 C4 1.346(5) . ?
N2 C8 1.335(5) . ?
N3 C11 1.305(8) . ?
N3 C11 1.305(8) 6_664 ?
C1 C2 1.387(6) . ?
C1 C4 1.468(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C3 C2 1.405(5) 6_664 ?
C3 C9 1.472(9) . ?
C4 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 C10 1.380(7) 6_664 ?
C10 H10 0.9500 . ?
C10 C11 1.373(8) . ?
C11 H11 0.9500 . ?
P1 F5 1.570(10) . ?
P1 F4 1.559(10) . ?
P1 F2 1.615(11) . ?
P1 F3 1.538(10) . ?
P1 F6 1.561(11) . ?
P1 F1 1.538(12) . ?
F1A P1A 1.46(2) . ?
F5A P1A 1.32(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 Co1 N1 180.0 . 11_676 ?
N1 Co1 N2 101.11(10) . 16_756 ?
N1 Co1 N2 101.11(10) 11_676 . ?
N1 Co1 N2 78.89(10) 11_676 11_676 ?
N1 Co1 N2 101.11(10) 11_676 6_664 ?
N1 Co1 N2 78.89(10) . . ?
N1 Co1 N2 101.11(10) . 11_676 ?
N1 Co1 N2 78.89(10) . 6_664 ?
N1 Co1 N2 78.89(10) 11_676 16_756 ?
N2 Co1 N2 157.79(19) 11_676 16_756 ?
N2 Co1 N2 157.79(19) 6_664 . ?
N2 Co1 N2 92.13(4) 6_664 16_756 ?
N2 Co1 N2 92.13(4) 16_756 . ?
N2 Co1 N2 92.13(4) 11_676 . ?
N2 Co1 N2 92.13(4) 6_664 11_676 ?
C1 N1 Co1 120.0(2) . . ?
C1 N1 Co1 120.0(2) 6_664 . ?
C1 N1 C1 119.9(5) . 6_664 ?
C4 N2 Co1 113.3(3) . . ?
C8 N2 Co1 127.4(3) . . ?
C8 N2 C4 119.3(4) . . ?
C11 N3 C11 116.3(8) . 6_664 ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C4 113.1(4) . . ?
C2 C1 C4 125.5(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C2 118.1(6) 6_664 . ?
C2 C3 C9 121.0(3) 6_664 . ?
C2 C3 C9 121.0(3) . . ?
N2 C4 C1 114.6(3) . . ?
N2 C4 C5 121.5(4) . . ?
C5 C4 C1 123.8(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 H7 120.5 . . ?
N2 C8 C7 121.9(4) . . ?
N2 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C3 122.2(4) . . ?
C10 C9 C3 122.2(4) 6_664 . ?
C10 C9 C10 115.6(7) 6_664 . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
N3 C11 C10 124.4(7) . . ?
N3 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
F5 P1 F2 86.6(6) . . ?
F4 P1 F5 89.7(6) . . ?
F4 P1 F2 89.1(6) . . ?
F4 P1 F6 89.3(6) . . ?
F3 P1 F5 92.5(6) . . ?
F3 P1 F4 174.8(8) . . ?
F3 P1 F2 86.4(5) . . ?
F3 P1 F6 88.2(6) . . ?
F3 P1 F1 93.9(7) . . ?
F6 P1 F5 176.6(8) . . ?
F6 P1 F2 90.1(6) . . ?
F1 P1 F5 92.0(7) . . ?
F1 P1 F4 90.7(6) . . ?
F1 P1 F2 178.5(8) . . ?
F1 P1 F6 91.3(6) . . ?
F5A P1A F1A 96.5(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 1403743'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(PF6)2
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) hexafluorophosphate'
_chemical_formula_moiety         
'C40 H28 Co N8, 4(F2.73 P0.21), 4(F0.27 P0.17), 0.46(P)'
_chemical_formula_sum            'C40 H28 Co F12 N8 P2'
_chemical_formula_weight         969.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   8.715(2)
_cell_length_b                   8.715(2)
_cell_length_c                   57.026(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4331(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9049.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            23725
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         1.428
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1886
_reflns_number_total             2301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1841P)²+23.6737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6
 with sigma of 0.02
 F2-F3 \\sim F2-F4 \\sim F2-F5 \\sim F2-F6
 with sigma of 0.02
 F6-F1 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
 with sigma of 0.02
 F5-F1 \\sim F5-F2 \\sim F5-F3 \\sim F5-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2) = Uanis(F4) = Uanis(F5) = Uanis(F6)
Uanis(P1) = Uanis(P1A) = Uanis(P1B)
Uiso(F3) = Uiso(F3A)
4. Others
 1*[Sof(P1)]+1*[Sof(P1A)]+1*[Sof(P1B)]=1 with esd of 0.0001
 Sof(F3A)=0.5*(1-FVAR(2))
 Sof(F3)=0.5*FVAR(2)
 Fixed Sof: F1(0.5) F5(0.5) F2(0.5) F6(0.5) F4(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C2(H2), C7(H7), C6(H6), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.7500 0.3750 0.0241(5) Uani 1 4 d S T P . .
N1 N 1.0000 0.7500 0.34139(11) 0.0277(12) Uani 1 2 d S T P . .
N2 N 0.7812(5) 0.6624(4) 0.36809(8) 0.0291(9) Uani 1 1 d . . . . .
C1 C 0.8762(6) 0.6973(6) 0.32933(9) 0.0318(11) Uani 1 1 d . . . . .
C4 C 0.7524(6) 0.6441(6) 0.34481(9) 0.0319(11) Uani 1 1 d . . . . .
C8 C 0.6742(6) 0.6187(6) 0.38351(10) 0.0349(12) Uani 1 1 d . . . . .
H8 H 0.6926 0.6326 0.3998 0.042 Uiso 1 1 calc R . . . .
C5 C 0.6179(6) 0.5802(7) 0.33664(11) 0.0412(13) Uani 1 1 d . . . . .
H5 H 0.6008 0.5684 0.3203 0.049 Uiso 1 1 calc R . . . .
C2 C 0.8744(6) 0.6958(7) 0.30531(10) 0.0390(13) Uani 1 1 d . . . . .
H2 H 0.7871 0.6576 0.2972 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5364(7) 0.5535(7) 0.37624(11) 0.0427(14) Uani 1 1 d . . . . .
H7 H 0.4620 0.5229 0.3875 0.051 Uiso 1 1 calc R . . . .
C6 C 0.5085(7) 0.5336(8) 0.35263(12) 0.0470(15) Uani 1 1 d . . . . .
H6 H 0.4153 0.4884 0.3474 0.056 Uiso 1 1 calc R . . . .
C3 C 1.0000 0.7500 0.29272(14) 0.0401(18) Uani 1 2 d S T P . .
C9 C 1.0000 0.7500 0.26668(15) 0.050(2) Uani 1 2 d S T P . .
N3 N 1.0000 0.7500 0.21751(16) 0.083(4) Uani 1 2 d S T P . .
C10 C 0.9279(9) 0.6344(11) 0.25398(13) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.8773 0.5525 0.2618 0.082 Uiso 1 1 calc R . . . .
C11 C 0.9316(11) 0.6416(15) 0.22957(14) 0.089(3) Uani 1 1 d . . . . .
H11 H 0.8812 0.5625 0.2211 0.107 Uiso 1 1 calc R . . . .
P1 P 0.5184(11) 0.6231(12) 0.44977(15) 0.059(2) Uani 0.2117(16) 1 d D . . A -1
F1 F 0.4198(15) 0.6380(19) 0.4269(2) 0.161(4) Uani 0.5 1 d D . . A -1
F3 F 0.611(2) 0.4865(17) 0.4377(3) 0.076(4) Uiso 0.234(14) 1 d D . . A -1
F5 F 0.3981(16) 0.5014(17) 0.4599(2) 0.161(4) Uani 0.5 1 d D . . A -1
F2 F 0.6164(16) 0.6077(19) 0.4722(2) 0.161(4) Uani 0.5 1 d D . . A -1
F6 F 0.6333(16) 0.7453(18) 0.4397(2) 0.161(4) Uani 0.5 1 d D . . A -1
F4 F 0.4180(15) 0.7564(17) 0.4617(2) 0.161(4) Uani 0.5 1 d D . . A -1
P1A P 0.5295(12) 0.5007(17) 0.44986(18) 0.059(2) Uani 0.1728(15) 1 d . . . A -2
F3A F 0.679(3) 0.512(2) 0.4384(3) 0.076(4) Uiso 0.266(14) 1 d . . . A -2
P1B P 0.518(3) 0.680(3) 0.4468(4) 0.059(2) Uani 0.1155(16) 1 d . . . B -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.917(6) . ?
Co1 N1 1.917(6) 11_676 ?
Co1 N2 2.092(4) 11_676 ?
Co1 N2 2.092(4) . ?
Co1 N2 2.092(4) 16_756 ?
Co1 N2 2.092(4) 6_664 ?
N1 C1 1.359(6) 6_664 ?
N1 C1 1.359(6) . ?
N2 C4 1.360(7) . ?
N2 C8 1.337(7) . ?
C1 C4 1.470(7) . ?
C1 C2 1.370(8) . ?
C4 C5 1.379(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(9) . ?
C6 H6 0.9500 . ?
C3 C2 1.392(7) 6_664 ?
C3 C9 1.485(11) . ?
C9 C10 1.391(9) 6_664 ?
C9 C10 1.390(9) . ?
N3 C11 1.312(12) . ?
N3 C11 1.312(12) 6_664 ?
C10 H10 0.9500 . ?
C10 C11 1.394(10) . ?
C11 H11 0.9500 . ?
P1 F1 1.565(13) . ?
P1 F3 1.595(14) . ?
P1 F5 1.599(13) . ?
P1 F2 1.545(13) . ?
P1 F6 1.572(13) . ?
P1 F4 1.605(13) . ?
P1A F3A 1.46(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 Co1 N1 180.0 . 11_676 ?
N1 Co1 N2 100.87(12) 11_676 6_664 ?
N1 Co1 N2 79.13(12) 11_676 16_756 ?
N1 Co1 N2 100.87(12) . 16_756 ?
N1 Co1 N2 79.14(12) . . ?
N1 Co1 N2 100.86(12) 11_676 . ?
N1 Co1 N2 100.87(12) . 11_676 ?
N1 Co1 N2 79.13(12) 11_676 11_676 ?
N1 Co1 N2 79.13(12) . 6_664 ?
N2 Co1 N2 158.3(2) 11_676 16_756 ?
N2 Co1 N2 92.04(4) 6_664 11_676 ?
N2 Co1 N2 92.04(4) 11_676 . ?
N2 Co1 N2 158.3(2) 6_664 . ?
N2 Co1 N2 92.04(4) 6_664 16_756 ?
N2 Co1 N2 92.04(4) 16_756 . ?
C1 N1 Co1 120.4(3) . . ?
C1 N1 Co1 120.4(3) 6_664 . ?
C1 N1 C1 119.2(6) 6_664 . ?
C4 N2 Co1 113.3(3) . . ?
C8 N2 Co1 128.0(4) . . ?
C8 N2 C4 118.7(5) . . ?
N1 C1 C4 112.7(5) . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 C4 126.1(5) . . ?
N2 C4 C1 114.4(4) . . ?
N2 C4 C5 122.3(5) . . ?
C5 C4 C1 123.3(5) . . ?
N2 C8 H8 119.3 . . ?
N2 C8 C7 121.5(5) . . ?
C7 C8 H8 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C2 C3 C2 117.9(7) . 6_664 ?
C2 C3 C9 121.1(4) 6_664 . ?
C2 C3 C9 121.1(4) . . ?
C10 C9 C3 121.4(5) . . ?
C10 C9 C3 121.4(5) 6_664 . ?
C10 C9 C10 117.2(9) . 6_664 ?
C11 N3 C11 116.8(11) . 6_664 ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
N3 C11 C10 124.5(10) . . ?
N3 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
F1 P1 F3 89.0(7) . . ?
F1 P1 F5 89.7(7) . . ?
F1 P1 F6 89.3(7) . . ?
F1 P1 F4 89.5(7) . . ?
F3 P1 F5 89.6(7) . . ?
F3 P1 F4 177.5(9) . . ?
F5 P1 F4 88.3(7) . . ?
F2 P1 F1 179.7(10) . . ?
F2 P1 F3 90.6(7) . . ?
F2 P1 F5 90.3(7) . . ?
F2 P1 F6 90.6(7) . . ?
F2 P1 F4 90.8(7) . . ?
F6 P1 F3 91.4(7) . . ?
F6 P1 F5 178.6(9) . . ?
F6 P1 F4 90.7(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180K
_database_code_depnum_ccdc_archive 'CCDC 1403744'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(PF6)2
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) hexafluorophosphate'
_chemical_formula_moiety         'C40 H28 Co N8, 4(F2.64 P0.18), 4(F0.36 P0.32)'
_chemical_formula_sum            'C40 H28 Co F12 N8 P2'
_chemical_formula_weight         969.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   8.730(4)
_cell_length_b                   8.730(4)
_cell_length_c                   57.00(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4344(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            23554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.429
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1862
_reflns_number_total             2314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1442
_refine_ls_restrained_S_all      1.854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4238
_refine_ls_wR_factor_ref         0.4372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6
 with sigma of 0.02
 F2-F3 \\sim F2-F4 \\sim F2-F5 \\sim F2-F6
 with sigma of 0.02
 F6-F1 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
 with sigma of 0.02
 F5-F1 \\sim F5-F2 \\sim F5-F3 \\sim F5-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F3) = Uanis(F4) = Uanis(F5) = Uanis(F6)
Uanis(P1) = Uanis(P1A)
Uiso(F2) = Uiso(F2A)
4. Others
 Sof(P1A)=0.5*(1-FVAR(2))
 Sof(P1)=0.5*FVAR(2)
 Sof(F2A)=0.5*(1-FVAR(3))
 Sof(F2)=0.5*FVAR(3)
 Fixed Sof: F4(0.5) F6(0.5) F5(0.5) F3(0.5) F1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C2(H2), C6(H6), C7(H7), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.2500 0.3750 0.0312(7) Uani 1 4 d S T P . .
N1 N 0.5000 0.2500 0.40864(13) 0.0334(17) Uani 1 2 d S T P . .
N2 N 0.5863(6) 0.4687(6) 0.38183(10) 0.0345(13) Uani 1 1 d . . . . .
C1 C 0.5527(8) 0.3729(8) 0.42072(13) 0.0401(16) Uani 1 1 d . . . . .
C4 C 0.6043(8) 0.4984(8) 0.40517(12) 0.0396(16) Uani 1 1 d . . . . .
C8 C 0.6322(8) 0.5764(8) 0.36669(13) 0.0408(16) Uani 1 1 d . . . . .
H8 H 0.6199 0.5572 0.3504 0.049 Uiso 1 1 calc R . . . .
C5 C 0.6694(10) 0.6311(9) 0.41331(13) 0.0489(19) Uani 1 1 d . . . . .
H5 H 0.6828 0.6473 0.4297 0.059 Uiso 1 1 calc R . . . .
C2 C 0.5510(9) 0.3749(7) 0.44449(12) 0.0413(17) Uani 1 1 d . . . . .
H2 H 0.5854 0.4636 0.4526 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7153(11) 0.7413(9) 0.39727(16) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.7594 0.8349 0.4024 0.070 Uiso 1 1 calc R . . . .
C3 C 0.5000 0.2500 0.45707(19) 0.047(3) Uani 1 2 d S T P . .
C7 C 0.6954(10) 0.7118(9) 0.37334(14) 0.0488(19) Uani 1 1 d . . . . .
H7 H 0.7256 0.7851 0.3619 0.059 Uiso 1 1 calc R . . . .
C9 C 0.5000 0.2500 0.4830(2) 0.059(3) Uani 1 2 d S T P . .
N3 N 0.5000 0.2500 0.5327(2) 0.093(5) Uani 1 2 d S T P . .
C10 C 0.6146(14) 0.3209(11) 0.49584(14) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.6973 0.3698 0.4880 0.085 Uiso 1 1 calc R . . . .
C11 C 0.6082(19) 0.3202(15) 0.52026(17) 0.101(5) Uani 1 1 d . . . . .
H11 H 0.6862 0.3733 0.5286 0.121 Uiso 1 1 calc R . . . .
P1 P 0.7422(17) 0.7276(14) 0.30093(19) 0.080(3) Uani 0.183(5) 1 d D . . A -1
F4 F 0.630(3) 0.799(2) 0.3189(3) 0.211(6) Uani 0.5 1 d D . . A -1
F6 F 0.718(3) 0.571(2) 0.3111(3) 0.211(6) Uani 0.5 1 d D . . A -1
F5 F 0.768(3) 0.888(2) 0.2908(3) 0.211(6) Uani 0.5 1 d D . . A -1
F2 F 0.611(3) 0.703(3) 0.2838(4) 0.133(9) Uiso 0.137(19) 1 d D . . A -1
F3 F 0.856(3) 0.665(2) 0.2830(3) 0.211(6) Uani 0.5 1 d D . . A -1
F1 F 0.874(2) 0.754(2) 0.3182(3) 0.211(6) Uani 0.5 1 d D . . A -1
P1A P 0.6041(16) 0.7292(10) 0.30108(14) 0.080(3) Uani 0.317(5) 1 d . . . A -2
F2A F 0.526(4) 0.661(3) 0.2872(5) 0.133(9) Uiso 0.363(19) 1 d . . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.917(8) 11_666 ?
Co1 N1 1.917(8) . ?
Co1 N2 2.089(6) 16_656 ?
Co1 N2 2.089(6) . ?
Co1 N2 2.089(6) 11_666 ?
Co1 N2 2.089(6) 6_554 ?
N1 C1 1.355(8) . ?
N1 C1 1.355(8) 6_554 ?
N2 C4 1.364(9) . ?
N2 C8 1.337(9) . ?
C1 C4 1.480(9) . ?
C1 C2 1.356(10) . ?
C4 C5 1.371(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.358(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(11) . ?
C3 C2 1.379(9) 6_554 ?
C3 C9 1.480(15) . ?
C7 H7 0.9500 . ?
C9 C10 1.385(12) 6_554 ?
C9 C10 1.385(12) . ?
N3 C11 1.332(16) 6_554 ?
N3 C11 1.332(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(12) . ?
C11 H11 0.9500 . ?
P1 F4 1.552(16) . ?
P1 F6 1.499(16) . ?
P1 F5 1.533(16) . ?
P1 F2 1.522(17) . ?
P1 F3 1.525(16) . ?
P1 F1 1.530(17) . ?
P1A F2A 1.20(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 Co1 N1 180.0 11_666 . ?
N1 Co1 N2 79.27(15) . 6_554 ?
N1 Co1 N2 100.73(15) . 11_666 ?
N1 Co1 N2 79.27(15) 11_666 11_666 ?
N1 Co1 N2 100.73(15) 11_666 . ?
N1 Co1 N2 79.27(15) . . ?
N1 Co1 N2 79.27(15) 11_666 16_656 ?
N1 Co1 N2 100.73(15) . 16_656 ?
N1 Co1 N2 100.73(15) 11_666 6_554 ?
N2 Co1 N2 158.5(3) 16_656 11_666 ?
N2 Co1 N2 91.99(6) 6_554 16_656 ?
N2 Co1 N2 91.99(6) 16_656 . ?
N2 Co1 N2 158.5(3) 6_554 . ?
N2 Co1 N2 91.99(6) 6_554 11_666 ?
N2 Co1 N2 91.99(6) 11_666 . ?
C1 N1 Co1 120.5(4) 6_554 . ?
C1 N1 Co1 120.5(4) . . ?
C1 N1 C1 118.9(8) . 6_554 ?
C4 N2 Co1 113.4(4) . . ?
C8 N2 Co1 129.1(5) . . ?
C8 N2 C4 117.5(6) . . ?
N1 C1 C4 112.7(6) . . ?
C2 C1 N1 121.0(6) . . ?
C2 C1 C4 126.3(6) . . ?
N2 C4 C1 114.1(6) . . ?
N2 C4 C5 122.6(6) . . ?
C5 C4 C1 123.3(7) . . ?
N2 C8 H8 118.2 . . ?
N2 C8 C7 123.6(7) . . ?
C7 C8 H8 118.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(7) . . ?
C6 C5 H5 120.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(7) . . ?
C7 C6 H6 120.7 . . ?
C2 C3 C2 117.4(9) . 6_554 ?
C2 C3 C9 121.3(5) 6_554 . ?
C2 C3 C9 121.3(5) . . ?
C8 C7 C6 118.9(7) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C10 C9 C3 121.8(6) 6_554 . ?
C10 C9 C3 121.8(6) . . ?
C10 C9 C10 116.3(12) . 6_554 ?
C11 N3 C11 115.5(14) 6_554 . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(11) . . ?
C11 C10 H10 120.1 . . ?
N3 C11 C10 124.3(12) . . ?
N3 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
F6 P1 F4 91.3(8) . . ?
F6 P1 F5 179.3(10) . . ?
F6 P1 F2 91.0(8) . . ?
F6 P1 F3 91.3(8) . . ?
F6 P1 F1 89.7(8) . . ?
F5 P1 F4 88.4(7) . . ?
F2 P1 F4 90.2(8) . . ?
F2 P1 F5 89.7(8) . . ?
F2 P1 F3 90.5(8) . . ?
F2 P1 F1 179.2(10) . . ?
F3 P1 F4 177.3(10) . . ?
F3 P1 F5 88.9(8) . . ?
F3 P1 F1 90.0(8) . . ?
F1 P1 F4 89.3(8) . . ?
F1 P1 F5 89.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 1403745'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(PF6)2
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) hexafluorophosphate'
_chemical_formula_moiety         'C40 H28 Co N8, 4(F2.58 P0.5), 1.69(F1)'
_chemical_formula_sum            'C40 H28 Co F12 N8 P2'
_chemical_formula_weight         969.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   8.888(12)
_cell_length_b                   8.888(12)
_cell_length_c                   57.91(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4575(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0962 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.8512.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            22459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         1.407
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1646
_reflns_number_total             2177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.1643
_refine_ls_restrained_S_all      1.902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4576
_refine_ls_wR_factor_ref         0.4708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6
 with sigma of 0.02
 F2-F3 \\sim F2-F4 \\sim F2-F5 \\sim F2-F6
 with sigma of 0.02
 F6-F1 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
 with sigma of 0.02
 F5-F1 \\sim F5-F2 \\sim F5-F3 \\sim F5-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(F2) = Uiso(F3) = Uiso(F5) = Uiso(F6) = Uiso(F1)
Uiso(F4) = Uiso(F4A)
4. Others
 Sof(F4A)=0.5*(1-FVAR(2))
 Sof(F4)=0.5*FVAR(2)
 Fixed Sof: P1(0.5) F6(0.5) F2(0.5) F1(0.5) F3(0.5) F5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C2(H2), C7(H7), C6(H6), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.2500 0.3750 0.0451(9) Uani 1 4 d S T P . .
N1 N 0.5000 0.2500 0.40886(17) 0.049(2) Uani 1 2 d S T P . .
N2 N 0.5906(7) 0.4671(7) 0.38249(12) 0.0478(16) Uani 1 1 d . . . . .
C1 C 0.5539(10) 0.3698(9) 0.42047(15) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.6048(9) 0.4942(9) 0.40522(16) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.6322(10) 0.5730(10) 0.36773(17) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.6172 0.5568 0.3520 0.071 Uiso 1 1 calc R . . . .
C5 C 0.6655(14) 0.6276(10) 0.4132(2) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.6719 0.6449 0.4290 0.091 Uiso 1 1 calc R . . . .
C2 C 0.5555(10) 0.3767(10) 0.44420(16) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.5918 0.4616 0.4518 0.074 Uiso 1 1 calc R . . . .
C7 C 0.6967(12) 0.7063(12) 0.3748(2) 0.077(3) Uani 1 1 d . . . . .
H7 H 0.7272 0.7771 0.3639 0.092 Uiso 1 1 calc R . . . .
C3 C 0.5000 0.2500 0.4571(2) 0.060(3) Uani 1 2 d S T P . .
C9 C 0.5000 0.2500 0.4821(3) 0.079(4) Uani 1 2 d S T P . .
C6 C 0.7160(14) 0.7346(12) 0.3981(2) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.7615 0.8225 0.4033 0.099 Uiso 1 1 calc R . . . .
C10 C 0.613(2) 0.316(2) 0.4943(2) 0.135(7) Uani 1 1 d . . . . .
H10 H 0.6903 0.3656 0.4865 0.162 Uiso 1 1 calc R . . . .
N3 N 0.5000 0.2500 0.5323(3) 0.135(9) Uani 1 2 d S T P . .
C11 C 0.614(4) 0.309(2) 0.5199(3) 0.192(13) Uani 1 1 d . . . . .
H11 H 0.6970 0.3477 0.5278 0.230 Uiso 1 1 calc R . . . .
P1 P 0.6989(17) 0.7111(17) 0.3007(2) 0.199(6) Uiso 0.5 1 d D . . A -1
F6 F 0.738(3) 0.557(3) 0.3109(5) 0.254(7) Uiso 0.5 1 d D . . A -1
F2 F 0.862(3) 0.729(3) 0.2923(5) 0.254(7) Uiso 0.5 1 d D . . A -1
F1 F 0.536(3) 0.693(3) 0.3083(4) 0.254(7) Uiso 0.5 1 d D . . A -1
F3 F 0.659(3) 0.638(3) 0.2774(4) 0.254(7) Uiso 0.5 1 d D . . A -1
F4 F 0.739(3) 0.787(4) 0.3236(5) 0.139(8) Uiso 0.077(16) 1 d D . . A -1
F5 F 0.660(3) 0.866(3) 0.2902(5) 0.254(7) Uiso 0.5 1 d D . . A -1
F4A F 0.605(3) 0.828(3) 0.3235(4) 0.139(8) Uiso 0.423(16) 1 d . . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.961(10) 11_666 ?
Co1 N1 1.961(10) . ?
Co1 N2 2.135(7) 16_656 ?
Co1 N2 2.135(7) . ?
Co1 N2 2.135(7) 11_666 ?
Co1 N2 2.135(7) 6_554 ?
N1 C1 1.348(10) . ?
N1 C1 1.348(10) 6_554 ?
N2 C4 1.344(11) . ?
N2 C8 1.324(11) . ?
C1 C4 1.485(11) . ?
C1 C2 1.375(13) . ?
C4 C5 1.383(13) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.438(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(15) . ?
C3 C2 1.438(12) 6_554 ?
C3 C9 1.448(19) . ?
C9 C10 1.362(17) 6_554 ?
C9 C10 1.362(17) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.49(2) . ?
N3 C11 1.35(3) 6_554 ?
N3 C11 1.35(3) . ?
C11 H11 0.9300 . ?
P1 F6 1.53(2) . ?
P1 F2 1.54(2) . ?
P1 F1 1.52(2) . ?
P1 F3 1.54(2) . ?
P1 F4 1.53(2) . ?
P1 F5 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 11_666 . ?
N1 Co1 N2 78.28(18) . 6_554 ?
N1 Co1 N2 101.72(18) . 11_666 ?
N1 Co1 N2 78.28(18) 11_666 11_666 ?
N1 Co1 N2 101.72(18) 11_666 . ?
N1 Co1 N2 78.28(18) . . ?
N1 Co1 N2 78.28(18) 11_666 16_656 ?
N1 Co1 N2 101.72(18) . 16_656 ?
N1 Co1 N2 101.72(18) 11_666 6_554 ?
N2 Co1 N2 156.6(4) 16_656 11_666 ?
N2 Co1 N2 92.37(7) 6_554 16_656 ?
N2 Co1 N2 92.37(7) 16_656 . ?
N2 Co1 N2 156.6(4) 6_554 . ?
N2 Co1 N2 92.37(7) 6_554 11_666 ?
N2 Co1 N2 92.36(7) 11_666 . ?
C1 N1 Co1 119.9(5) 6_554 . ?
C1 N1 Co1 119.9(5) . . ?
C1 N1 C1 120.2(10) . 6_554 ?
C4 N2 Co1 113.3(5) . . ?
C8 N2 Co1 128.1(6) . . ?
C8 N2 C4 118.6(8) . . ?
N1 C1 C4 113.6(8) . . ?
N1 C1 C2 122.5(8) . . ?
C2 C1 C4 123.9(8) . . ?
N2 C4 C1 114.9(7) . . ?
N2 C4 C5 121.2(8) . . ?
C5 C4 C1 123.9(9) . . ?
N2 C8 H8 118.8 . . ?
N2 C8 C7 122.5(10) . . ?
C7 C8 H8 118.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(11) . . ?
C6 C5 H5 119.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.7(9) . . ?
C6 C7 H7 120.2 . . ?
C2 C3 C2 117.6(11) . 6_554 ?
C2 C3 C9 121.2(6) 6_554 . ?
C2 C3 C9 121.2(6) . . ?
C10 C9 C3 121.2(9) 6_554 . ?
C10 C9 C3 121.2(9) . . ?
C10 C9 C10 117.6(17) . 6_554 ?
C5 C6 C7 117.2(10) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(19) . . ?
C11 C10 H10 119.8 . . ?
C11 N3 C11 116(2) 6_554 . ?
C10 C11 H11 118.6 . . ?
N3 C11 C10 123(2) . . ?
N3 C11 H11 118.6 . . ?
F6 P1 F2 90.0(8) . . ?
F6 P1 F3 90.6(8) . . ?
F6 P1 F5 179.5(10) . . ?
F2 P1 F3 88.9(8) . . ?
F2 P1 F5 89.7(8) . . ?
F1 P1 F6 90.7(8) . . ?
F1 P1 F2 178.4(10) . . ?
F1 P1 F3 89.6(8) . . ?
F1 P1 F4 91.1(8) . . ?
F1 P1 F5 89.6(8) . . ?
F3 P1 F5 89.0(8) . . ?
F4 P1 F6 90.4(8) . . ?
F4 P1 F2 90.4(8) . . ?
F4 P1 F3 178.8(11) . . ?
F4 P1 F5 90.0(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



#===END
####################################################################### 
# 
# 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_110K
_database_code_depnum_ccdc_archive 'CCDC 1403746'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(TCNQ)2_DMF_MeOH
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol'
_chemical_formula_moiety         
'C40 H28 Co N8, 2(C12 H4 N4), C3 H7 N O, C H4 O'
_chemical_formula_sum            'C68 H47 Co N17 O2'
_chemical_formula_weight         1193.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.911(5)
_cell_length_b                   13.921(8)
_cell_length_c                   24.708(15)
_cell_angle_alpha                74.249(7)
_cell_angle_beta                 81.736(8)
_cell_angle_gamma                85.755(7)
_cell_volume                     2917(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0804 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8618.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.521
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8274
_reflns_number_total             11425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C57(H57), C58(H58), C60(H60),
  C61(H61), C45(H45), C46(H46), C48(H48), C49(H49), C65(H65)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12437(4) 0.68311(2) 0.23620(2) 0.01413(11) Uani 1 1 d . . . . .
N1 N 0.1124(2) 0.61070(14) 0.31668(8) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.3371(2) 0.72609(14) 0.26100(9) 0.0203(5) Uani 1 1 d . . . . .
N3 N -0.0969(2) 0.61097(14) 0.25245(9) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.1587(2) 0.75078(14) 0.15841(8) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.2370(2) 0.57211(14) 0.20669(9) 0.0192(5) Uani 1 1 d . . . . .
N6 N 0.0276(2) 0.81734(14) 0.23889(9) 0.0194(5) Uani 1 1 d . . . . .
N7 N 0.1599(3) 0.27605(16) 0.58806(9) 0.0305(6) Uani 1 1 d . . . . .
N8 N 0.4468(3) 1.02792(15) -0.11638(10) 0.0303(6) Uani 1 1 d . . . . .
C1 C 0.2260(3) 0.61580(17) 0.34690(10) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.2355(3) 0.55237(18) 0.40025(11) 0.0223(6) Uani 1 1 d . . . . .
H2 H 0.3156 0.5581 0.4206 0.027 Uiso 1 1 calc R . . . .
C3 C 0.1279(3) 0.48013(17) 0.42415(10) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.0102(3) 0.47686(17) 0.39288(10) 0.0200(6) Uani 1 1 d . . . . .
H4 H -0.0659 0.4290 0.4080 0.024 Uiso 1 1 calc R . . . .
C5 C 0.0041(3) 0.54288(17) 0.34009(11) 0.0183(5) Uani 1 1 d . . . . .
C6 C -0.1179(3) 0.54603(17) 0.30404(11) 0.0209(6) Uani 1 1 d . . . . .
C7 C -0.2459(3) 0.4886(2) 0.32285(12) 0.0329(7) Uani 1 1 d . . . . .
H7 H -0.2584 0.4433 0.3595 0.040 Uiso 1 1 calc R . . . .
C8 C -0.3551(3) 0.4995(2) 0.28640(13) 0.0382(8) Uani 1 1 d . . . . .
H8 H -0.4431 0.4607 0.2978 0.046 Uiso 1 1 calc R . . . .
C9 C -0.3350(3) 0.5671(2) 0.23351(13) 0.0333(7) Uani 1 1 d . . . . .
H9 H -0.4092 0.5763 0.2083 0.040 Uiso 1 1 calc R . . . .
C10 C -0.2045(3) 0.62050(18) 0.21835(12) 0.0266(6) Uani 1 1 d . . . . .
H10 H -0.1900 0.6664 0.1819 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4423(3) 0.79023(18) 0.23104(11) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.4401 0.8158 0.1914 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5545(3) 0.82089(19) 0.25557(12) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.6287 0.8654 0.2328 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5570(3) 0.78597(19) 0.31326(12) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.6321 0.8064 0.3310 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4473(3) 0.72023(19) 0.34480(11) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.4445 0.6962 0.3848 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3421(3) 0.69028(17) 0.31723(11) 0.0199(6) Uani 1 1 d . . . . .
C16 C 0.1388(3) 0.40877(17) 0.48045(11) 0.0203(6) Uani 1 1 d . . . . .
C17 C 0.2353(3) 0.42492(18) 0.51668(11) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.2965 0.4818 0.5055 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2407(3) 0.35754(19) 0.56881(12) 0.0280(6) Uani 1 1 d . . . . .
H18 H 0.3071 0.3703 0.5927 0.034 Uiso 1 1 calc R . . . .
C19 C 0.0674(4) 0.2612(2) 0.55290(13) 0.0413(8) Uani 1 1 d . . . . .
H19 H 0.0077 0.2037 0.5653 0.050 Uiso 1 1 calc R . . . .
C20 C 0.0535(3) 0.3237(2) 0.50024(13) 0.0372(8) Uani 1 1 d . . . . .
H20 H -0.0142 0.3090 0.4774 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2435(3) 0.70422(16) 0.12249(10) 0.0165(5) Uani 1 1 d . . . . .
C22 C 0.2906(3) 0.75575(17) 0.06690(10) 0.0176(5) Uani 1 1 d . . . . .
H22 H 0.3484 0.7222 0.0417 0.021 Uiso 1 1 calc R . . . .
C23 C 0.2524(3) 0.85738(17) 0.04819(10) 0.0179(5) Uani 1 1 d . . . . .
C24 C 0.1630(3) 0.90352(17) 0.08569(10) 0.0181(5) Uani 1 1 d . . . . .
H24 H 0.1329 0.9721 0.0736 0.022 Uiso 1 1 calc R . . . .
C25 C 0.1183(3) 0.84847(16) 0.14089(11) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.0380(3) 0.88637(17) 0.18718(10) 0.0187(5) Uani 1 1 d . . . . .
C27 C -0.0192(3) 0.98346(18) 0.18146(11) 0.0246(6) Uani 1 1 d . . . . .
H27 H -0.0116 1.0304 0.1453 0.029 Uiso 1 1 calc R . . . .
C28 C -0.0882(3) 1.01111(19) 0.22968(12) 0.0281(6) Uani 1 1 d . . . . .
H28 H -0.1273 1.0774 0.2268 0.034 Uiso 1 1 calc R . . . .
C29 C -0.0990(3) 0.94092(19) 0.28154(12) 0.0270(6) Uani 1 1 d . . . . .
H29 H -0.1464 0.9582 0.3148 0.032 Uiso 1 1 calc R . . . .
C30 C -0.0398(3) 0.84510(19) 0.28454(11) 0.0241(6) Uani 1 1 d . . . . .
H30 H -0.0473 0.7972 0.3204 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2765(3) 0.47965(17) 0.23677(11) 0.0226(6) Uani 1 1 d . . . . .
H31 H 0.2390 0.4585 0.2760 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3700(3) 0.41469(18) 0.21230(11) 0.0231(6) Uani 1 1 d . . . . .
H32 H 0.3970 0.3502 0.2345 0.028 Uiso 1 1 calc R . . . .
C33 C 0.4233(3) 0.44467(18) 0.15551(11) 0.0232(6) Uani 1 1 d . . . . .
H33 H 0.4885 0.4014 0.1381 0.028 Uiso 1 1 calc R . . . .
C34 C 0.3810(3) 0.53860(17) 0.12376(11) 0.0201(6) Uani 1 1 d . . . . .
H34 H 0.4154 0.5602 0.0843 0.024 Uiso 1 1 calc R . . . .
C35 C 0.2876(3) 0.60023(16) 0.15073(10) 0.0171(5) Uani 1 1 d . . . . .
C36 C 0.3181(3) 0.91590(17) -0.00902(10) 0.0187(5) Uani 1 1 d . . . . .
C37 C 0.4648(3) 0.89505(18) -0.03172(11) 0.0236(6) Uani 1 1 d . . . . .
H37 H 0.5247 0.8423 -0.0110 0.028 Uiso 1 1 calc R . . . .
C38 C 0.5226(3) 0.95169(19) -0.08455(12) 0.0298(7) Uani 1 1 d . . . . .
H38 H 0.6229 0.9356 -0.0994 0.036 Uiso 1 1 calc R . . . .
C39 C 0.3069(3) 1.04799(18) -0.09382(11) 0.0266(6) Uani 1 1 d . . . . .
H39 H 0.2508 1.1022 -0.1152 0.032 Uiso 1 1 calc R . . . .
C40 C 0.2378(3) 0.99553(17) -0.04158(11) 0.0218(6) Uani 1 1 d . . . . .
H40 H 0.1373 1.0133 -0.0280 0.026 Uiso 1 1 calc R . . . .
N13 N 0.9494(3) 0.85757(15) -0.03926(10) 0.0297(6) Uani 1 1 d . . . . .
N14 N 0.6095(3) 0.71632(15) 0.10245(10) 0.0267(5) Uani 1 1 d . . . . .
N15 N 1.4972(3) 0.35440(15) 0.02176(10) 0.0280(5) Uani 1 1 d . . . . .
N16 N 1.1610(3) 0.18703(17) 0.15592(11) 0.0368(6) Uani 1 1 d . . . . .
C53 C 0.8584(3) 0.70047(17) 0.03762(10) 0.0186(5) Uani 1 1 d . . . . .
C54 C 0.7207(3) 0.70983(17) 0.07246(11) 0.0200(6) Uani 1 1 d . . . . .
C55 C 0.9081(3) 0.78705(18) -0.00488(11) 0.0207(6) Uani 1 1 d . . . . .
C56 C 0.9487(3) 0.61112(17) 0.04746(10) 0.0183(5) Uani 1 1 d . . . . .
C57 C 0.9026(3) 0.52443(17) 0.09216(11) 0.0202(6) Uani 1 1 d . . . . .
H57 H 0.8089 0.5266 0.1157 0.024 Uiso 1 1 calc R . . . .
C58 C 0.9920(3) 0.43869(17) 0.10134(10) 0.0204(6) Uani 1 1 d . . . . .
H58 H 0.9591 0.3822 0.1311 0.024 Uiso 1 1 calc R . . . .
C59 C 1.1329(3) 0.43275(17) 0.06721(10) 0.0182(5) Uani 1 1 d . . . . .
C60 C 1.1784(3) 0.51876(17) 0.02322(11) 0.0188(5) Uani 1 1 d . . . . .
H60 H 1.2725 0.5168 -0.0001 0.023 Uiso 1 1 calc R . . . .
C61 C 1.0891(3) 0.60424(17) 0.01393(11) 0.0198(6) Uani 1 1 d . . . . .
H61 H 1.1224 0.6605 -0.0159 0.024 Uiso 1 1 calc R . . . .
C62 C 1.2296(3) 0.34603(17) 0.07683(11) 0.0197(6) Uani 1 1 d . . . . .
C63 C 1.3762(3) 0.34849(17) 0.04630(11) 0.0196(6) Uani 1 1 d . . . . .
C64 C 1.1913(3) 0.25841(19) 0.12071(11) 0.0233(6) Uani 1 1 d . . . . .
N9 N 0.6135(4) 1.1843(2) 0.28800(12) 0.0563(8) Uani 1 1 d . . . . .
N10 N 0.8937(3) 1.2379(2) 0.40628(12) 0.0515(8) Uani 1 1 d . . . . .
N11 N 0.3544(3) 0.64338(19) 0.51338(14) 0.0543(8) Uani 1 1 d . . . . .
N12 N 0.6399(3) 0.67921(18) 0.63515(12) 0.0424(7) Uani 1 1 d . . . . .
C41 C 0.7043(3) 1.12453(19) 0.38623(12) 0.0298(7) Uani 1 1 d . . . . .
C42 C 0.8080(4) 1.1865(2) 0.39769(13) 0.0355(7) Uani 1 1 d . . . . .
C43 C 0.6534(4) 1.1579(2) 0.33189(13) 0.0358(7) Uani 1 1 d . . . . .
C44 C 0.6626(3) 1.03183(19) 0.42464(12) 0.0266(6) Uani 1 1 d . . . . .
C45 C 0.5611(3) 0.96977(19) 0.41169(12) 0.0294(7) Uani 1 1 d . . . . .
H45 H 0.5223 0.9903 0.3763 0.035 Uiso 1 1 calc R . . . .
C46 C 0.5182(3) 0.88148(19) 0.44885(12) 0.0299(7) Uani 1 1 d . . . . .
H46 H 0.4488 0.8422 0.4392 0.036 Uiso 1 1 calc R . . . .
C47 C 0.5762(3) 0.84673(18) 0.50242(12) 0.0254(6) Uani 1 1 d . . . . .
C48 C 0.6794(3) 0.90830(19) 0.51461(12) 0.0303(7) Uani 1 1 d . . . . .
H48 H 0.7209 0.8871 0.5494 0.036 Uiso 1 1 calc R . . . .
C49 C 0.7204(3) 0.99727(19) 0.47755(12) 0.0295(7) Uani 1 1 d . . . . .
H49 H 0.7891 1.0370 0.4873 0.035 Uiso 1 1 calc R . . . .
C50 C 0.5322(3) 0.75536(18) 0.54060(12) 0.0276(6) Uani 1 1 d . . . . .
C51 C 0.5924(3) 0.71502(19) 0.59286(13) 0.0309(7) Uani 1 1 d . . . . .
C52 C 0.4336(3) 0.6931(2) 0.52609(13) 0.0349(7) Uani 1 1 d . . . . .
O1 O -0.1848(3) 0.0895(2) 0.61521(16) 0.1013(13) Uani 1 1 d . . . . .
N17 N -0.2090(4) -0.0570(2) 0.68097(14) 0.0563(8) Uani 1 1 d . . . . .
C65 C -0.1556(4) 0.0007(3) 0.62807(17) 0.0630(12) Uani 1 1 d . . . . .
H65 H -0.0956 -0.0293 0.6016 0.076 Uiso 1 1 calc R . . . .
C66 C -0.2996(5) -0.0163(3) 0.7263(2) 0.0760(13) Uani 1 1 d . . . . .
H66A H -0.2427 -0.0280 0.7587 0.114 Uiso 1 1 calc GR . . . .
H66B H -0.3964 -0.0498 0.7384 0.114 Uiso 1 1 calc GR . . . .
H66C H -0.3189 0.0556 0.7113 0.114 Uiso 1 1 calc GR . . . .
C67 C -0.1789(5) -0.1653(3) 0.69675(19) 0.0784(13) Uani 1 1 d . . . . .
H67A H -0.1184 -0.1850 0.6648 0.118 Uiso 1 1 calc GR . . . .
H67B H -0.2752 -0.1994 0.7063 0.118 Uiso 1 1 calc GR . . . .
H67C H -0.1228 -0.1838 0.7296 0.118 Uiso 1 1 calc GR . . . .
O2 O 0.7065(4) 1.27326(19) 0.16828(11) 0.0706(8) Uani 1 1 d . . . . .
H2A H 0.6926 1.2435 0.2030 0.106 Uiso 1 1 calc GR . . . .
C68 C 0.6932(6) 1.2076(3) 0.13702(17) 0.0855(17) Uani 1 1 d . . . . .
H68A H 0.6523 1.2431 0.1019 0.128 Uiso 1 1 calc GR . . . .
H68B H 0.6246 1.1550 0.1590 0.128 Uiso 1 1 calc GR . . . .
H68C H 0.7933 1.1776 0.1277 0.128 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.962(2) . ?
Co1 N2 2.242(2) . ?
Co1 N3 2.215(2) . ?
Co1 N4 1.888(2) . ?
Co1 N5 2.024(2) . ?
Co1 N6 2.013(2) . ?
N1 C1 1.358(3) . ?
N1 C5 1.355(3) . ?
N2 C11 1.338(3) . ?
N2 C15 1.349(3) . ?
N3 C6 1.345(3) . ?
N3 C10 1.341(3) . ?
N4 C21 1.351(3) . ?
N4 C25 1.349(3) . ?
N5 C31 1.350(3) . ?
N5 C35 1.350(3) . ?
N6 C26 1.370(3) . ?
N6 C30 1.338(3) . ?
N7 C18 1.327(3) . ?
N7 C19 1.344(4) . ?
N8 C38 1.339(3) . ?
N8 C39 1.333(4) . ?
C1 C2 1.383(3) . ?
C1 C15 1.487(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 C4 1.399(3) . ?
C3 C16 1.485(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C6 1.492(3) . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C16 C17 1.396(3) . ?
C16 C20 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C35 1.478(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(3) . ?
C23 C24 1.393(3) . ?
C23 C36 1.487(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 C26 1.461(4) . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C36 C37 1.389(4) . ?
C36 C40 1.397(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C40 H40 0.9500 . ?
N13 C55 1.154(3) . ?
N14 C54 1.163(3) . ?
N15 C63 1.156(3) . ?
N16 C64 1.149(3) . ?
C53 C54 1.413(4) . ?
C53 C55 1.418(3) . ?
C53 C56 1.413(3) . ?
C56 C57 1.437(3) . ?
C56 C61 1.410(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.369(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.418(4) . ?
C59 C60 1.421(3) . ?
C59 C62 1.416(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.409(4) . ?
C62 C64 1.420(3) . ?
N9 C43 1.146(4) . ?
N10 C42 1.162(4) . ?
N11 C52 1.154(4) . ?
N12 C51 1.154(4) . ?
C41 C42 1.416(4) . ?
C41 C43 1.425(4) . ?
C41 C44 1.417(4) . ?
C44 C45 1.420(4) . ?
C44 C49 1.421(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.362(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.437(4) . ?
C47 C48 1.417(4) . ?
C47 C50 1.406(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.364(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.425(4) . ?
C50 C52 1.422(4) . ?
O1 C65 1.208(5) . ?
N17 C65 1.374(5) . ?
N17 C66 1.498(5) . ?
N17 C67 1.465(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O2 H2A 0.8400 . ?
O2 C68 1.369(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 77.47(8) . . ?
N1 Co1 N3 77.30(8) . . ?
N1 Co1 N5 95.76(9) . . ?
N1 Co1 N6 102.68(9) . . ?
N3 Co1 N2 154.63(8) . . ?
N4 Co1 N1 173.86(8) . . ?
N4 Co1 N2 97.33(8) . . ?
N4 Co1 N3 108.01(8) . . ?
N4 Co1 N5 81.00(9) . . ?
N4 Co1 N6 80.40(9) . . ?
N5 Co1 N2 91.61(8) . . ?
N5 Co1 N3 93.50(9) . . ?
N6 Co1 N2 89.84(8) . . ?
N6 Co1 N3 93.10(9) . . ?
N6 Co1 N5 161.37(9) . . ?
C1 N1 Co1 120.21(16) . . ?
C5 N1 Co1 120.09(16) . . ?
C5 N1 C1 118.8(2) . . ?
C11 N2 Co1 130.14(17) . . ?
C11 N2 C15 117.9(2) . . ?
C15 N2 Co1 111.22(16) . . ?
C6 N3 Co1 112.01(15) . . ?
C10 N3 Co1 129.72(18) . . ?
C10 N3 C6 118.2(2) . . ?
C21 N4 Co1 118.77(16) . . ?
C25 N4 Co1 119.88(17) . . ?
C25 N4 C21 120.6(2) . . ?
C31 N5 Co1 127.88(19) . . ?
C35 N5 Co1 113.50(15) . . ?
C35 N5 C31 118.3(2) . . ?
C26 N6 Co1 113.76(17) . . ?
C30 N6 Co1 127.54(17) . . ?
C30 N6 C26 118.7(2) . . ?
C18 N7 C19 115.5(2) . . ?
C39 N8 C38 115.8(2) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 C15 115.1(2) . . ?
C2 C1 C15 123.1(2) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 C16 121.1(2) . . ?
C4 C3 C16 121.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 124.2(2) . . ?
N3 C6 C5 114.8(2) . . ?
N3 C6 C7 122.4(2) . . ?
C7 C6 C5 122.8(2) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
N3 C10 C9 123.3(3) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C12 122.7(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C1 114.5(2) . . ?
N2 C15 C14 122.6(2) . . ?
C14 C15 C1 122.9(2) . . ?
C17 C16 C3 121.1(2) . . ?
C20 C16 C3 122.4(2) . . ?
C20 C16 C17 116.5(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
N7 C18 C17 124.7(2) . . ?
N7 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N7 C19 H19 117.8 . . ?
N7 C19 C20 124.3(3) . . ?
C20 C19 H19 117.8 . . ?
C16 C20 H20 120.2 . . ?
C19 C20 C16 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
N4 C21 C22 120.7(2) . . ?
N4 C21 C35 112.6(2) . . ?
C22 C21 C35 126.4(2) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C36 119.8(2) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 C36 121.2(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 120.9(2) . . ?
N4 C25 C26 112.0(2) . . ?
C24 C25 C26 126.9(2) . . ?
N6 C26 C25 113.7(2) . . ?
N6 C26 C27 121.5(2) . . ?
C27 C26 C25 124.8(2) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
N6 C30 C29 122.5(2) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N5 C31 H31 119.0 . . ?
N5 C31 C32 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
N5 C35 C21 113.8(2) . . ?
N5 C35 C34 122.3(2) . . ?
C34 C35 C21 123.7(2) . . ?
C37 C36 C23 120.9(2) . . ?
C37 C36 C40 117.0(2) . . ?
C40 C36 C23 122.0(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
N8 C38 C37 124.3(3) . . ?
N8 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
N8 C39 H39 117.7 . . ?
N8 C39 C40 124.6(2) . . ?
C40 C39 H39 117.7 . . ?
C36 C40 H40 120.5 . . ?
C39 C40 C36 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
C54 C53 C55 117.0(2) . . ?
C56 C53 C54 121.5(2) . . ?
C56 C53 C55 121.3(2) . . ?
N14 C54 C53 178.1(3) . . ?
N13 C55 C53 179.5(3) . . ?
C53 C56 C57 121.7(2) . . ?
C61 C56 C53 120.9(2) . . ?
C61 C56 C57 117.4(2) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.1(2) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C60 117.8(2) . . ?
C62 C59 C58 122.3(2) . . ?
C62 C59 C60 119.8(2) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(2) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 H61 119.2 . . ?
C60 C61 C56 121.7(2) . . ?
C60 C61 H61 119.2 . . ?
C59 C62 C64 122.4(2) . . ?
C63 C62 C59 119.8(2) . . ?
C63 C62 C64 117.5(2) . . ?
N15 C63 C62 177.0(3) . . ?
N16 C64 C62 179.4(3) . . ?
C42 C41 C43 115.6(2) . . ?
C42 C41 C44 122.1(3) . . ?
C44 C41 C43 122.1(2) . . ?
N10 C42 C41 179.0(3) . . ?
N9 C43 C41 179.4(4) . . ?
C41 C44 C45 121.1(2) . . ?
C41 C44 C49 121.5(2) . . ?
C45 C44 C49 117.4(2) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(2) . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 117.0(2) . . ?
C50 C47 C46 121.0(2) . . ?
C50 C47 C48 122.0(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 H49 119.3 . . ?
C48 C49 C44 121.4(2) . . ?
C48 C49 H49 119.3 . . ?
C47 C50 C51 123.2(2) . . ?
C47 C50 C52 120.6(3) . . ?
C52 C50 C51 115.9(2) . . ?
N12 C51 C50 177.7(3) . . ?
N11 C52 C50 178.9(3) . . ?
C65 N17 C66 123.9(3) . . ?
C65 N17 C67 120.9(4) . . ?
C67 N17 C66 115.2(3) . . ?
O1 C65 N17 120.1(5) . . ?
O1 C65 H65 120.0 . . ?
N17 C65 H65 120.0 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O2 H2A 109.5 . . ?
O2 C68 H68A 109.5 . . ?
O2 C68 H68B 109.5 . . ?
O2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 1403747'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(TCNQ)2_DMF_MeOH
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol'
_chemical_formula_moiety         
'C40 H28 Co N8, 2(C12 H4 N4), C3 H7 N O, C H4 O'
_chemical_formula_sum            'C68 H47 Co N17 O2'
_chemical_formula_weight         1193.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.941(7)
_cell_length_b                   13.990(11)
_cell_length_c                   24.828(19)
_cell_angle_alpha                74.116(9)
_cell_angle_beta                 82.082(10)
_cell_angle_gamma                85.910(10)
_cell_volume                     2957(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8272.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31031
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9792
_reflns_number_total             12363
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C57(H57), C58(H58), C60(H60),
  C61(H61), C45(H45), C46(H46), C48(H48), C49(H49), C65(H65)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.87440(3) 0.31806(2) 0.76368(2) 0.01539(10) Uani 1 1 d . . . . .
N1 N 0.8866(2) 0.39093(13) 0.68310(7) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.6616(2) 0.27507(13) 0.73919(8) 0.0213(4) Uani 1 1 d . . . . .
N3 N 1.0957(2) 0.39059(13) 0.74755(8) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.8397(2) 0.25049(12) 0.84169(7) 0.0171(4) Uani 1 1 d . . . . .
N5 N 0.9719(2) 0.18360(14) 0.76127(8) 0.0222(4) Uani 1 1 d . . . . .
N6 N 0.7622(2) 0.42936(13) 0.79287(8) 0.0201(4) Uani 1 1 d . . . . .
N7 N 0.8409(3) 0.72479(16) 0.41150(9) 0.0361(5) Uani 1 1 d . . . . .
N8 N 0.5531(3) -0.02757(15) 1.11615(9) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.7733(3) 0.38536(16) 0.65326(9) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.7648(3) 0.44897(16) 0.59933(9) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.6873 0.4431 0.5792 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8719(3) 0.52101(15) 0.57574(9) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.9899(3) 0.52491(15) 0.60684(9) 0.0208(5) Uani 1 1 d . . . . .
H4 H 1.0644 0.5714 0.5921 0.025 Uiso 1 1 calc R . . . .
C5 C 0.9948(2) 0.45867(15) 0.65993(9) 0.0189(4) Uani 1 1 d . . . . .
C6 C 1.1161(3) 0.45610(16) 0.69578(9) 0.0228(5) Uani 1 1 d . . . . .
C7 C 1.2441(3) 0.51365(19) 0.67749(11) 0.0337(6) Uani 1 1 d . . . . .
H7 H 1.2561 0.5582 0.6418 0.040 Uiso 1 1 calc R . . . .
C8 C 1.3531(3) 0.5028(2) 0.71378(12) 0.0396(7) Uani 1 1 d . . . . .
H8 H 1.4386 0.5409 0.7028 0.048 Uiso 1 1 calc R . . . .
C9 C 1.3337(3) 0.43491(19) 0.76644(12) 0.0356(6) Uani 1 1 d . . . . .
H9 H 1.4062 0.4259 0.7910 0.043 Uiso 1 1 calc R . . . .
C10 C 1.2032(3) 0.38079(18) 0.78148(10) 0.0298(5) Uani 1 1 d . . . . .
H10 H 1.1897 0.3355 0.8169 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5568(3) 0.21046(17) 0.76921(10) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.5595 0.1854 0.8078 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4448(3) 0.17980(18) 0.74473(11) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.3723 0.1364 0.7668 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4428(3) 0.21495(19) 0.68682(11) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.3699 0.1946 0.6694 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5515(3) 0.28110(18) 0.65526(10) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.5533 0.3049 0.6163 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6572(2) 0.31096(16) 0.68279(9) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.8620(3) 0.59215(16) 0.51898(9) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.9452(3) 0.6778(2) 0.49999(11) 0.0388(7) Uani 1 1 d . . . . .
H17 H 1.0094 0.6929 0.5228 0.047 Uiso 1 1 calc R . . . .
C18 C 0.9317(4) 0.7408(2) 0.44668(12) 0.0459(8) Uani 1 1 d . . . . .
H18 H 0.9890 0.7974 0.4347 0.055 Uiso 1 1 calc R . . . .
C19 C 0.7617(3) 0.64294(18) 0.43040(10) 0.0308(6) Uani 1 1 d . . . . .
H19 H 0.6982 0.6299 0.4068 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7668(3) 0.57521(17) 0.48298(10) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.7075 0.5195 0.4939 0.033 Uiso 1 1 calc R . . . .
C21 C 0.7557(2) 0.29688(15) 0.87740(9) 0.0180(4) Uani 1 1 d . . . . .
C22 C 0.7080(3) 0.24489(15) 0.93314(9) 0.0203(4) Uani 1 1 d . . . . .
H22 H 0.6515 0.2774 0.9576 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7464(2) 0.14342(15) 0.95168(9) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.8363(3) 0.09748(16) 0.91443(9) 0.0199(4) Uani 1 1 d . . . . .
H24 H 0.8662 0.0308 0.9264 0.024 Uiso 1 1 calc R . . . .
C25 C 0.8805(2) 0.15241(15) 0.85924(9) 0.0187(4) Uani 1 1 d . . . . .
C26 C 0.9615(2) 0.11406(16) 0.81280(9) 0.0198(4) Uani 1 1 d . . . . .
C27 C 1.0184(3) 0.01733(17) 0.81898(10) 0.0264(5) Uani 1 1 d . . . . .
H27 H 1.0106 -0.0284 0.8543 0.032 Uiso 1 1 calc R . . . .
C28 C 1.0878(3) -0.01024(18) 0.77111(11) 0.0320(6) Uani 1 1 d . . . . .
H28 H 1.1263 -0.0748 0.7741 0.038 Uiso 1 1 calc R . . . .
C29 C 1.0985(3) 0.05982(19) 0.71920(11) 0.0311(6) Uani 1 1 d . . . . .
H29 H 1.1450 0.0430 0.6870 0.037 Uiso 1 1 calc R . . . .
C30 C 1.0386(3) 0.15588(18) 0.71578(10) 0.0265(5) Uani 1 1 d . . . . .
H30 H 1.0451 0.2024 0.6807 0.032 Uiso 1 1 calc R . . . .
C31 C 0.7235(3) 0.52210(16) 0.76329(10) 0.0251(5) Uani 1 1 d . . . . .
H31 H 0.7609 0.5432 0.7253 0.030 Uiso 1 1 calc R . . . .
C32 C 0.6306(3) 0.58700(16) 0.78714(10) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.6047 0.6499 0.7653 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5766(3) 0.55686(16) 0.84410(10) 0.0272(5) Uani 1 1 d . . . . .
H33 H 0.5130 0.5990 0.8609 0.033 Uiso 1 1 calc R . . . .
C34 C 0.6188(3) 0.46265(16) 0.87589(10) 0.0229(5) Uani 1 1 d . . . . .
H34 H 0.5856 0.4414 0.9143 0.027 Uiso 1 1 calc R . . . .
C35 C 0.7117(2) 0.40102(15) 0.84894(9) 0.0189(4) Uani 1 1 d . . . . .
C36 C 0.6815(3) 0.08455(15) 1.00908(9) 0.0209(5) Uani 1 1 d . . . . .
C37 C 0.5351(3) 0.10553(17) 1.03162(10) 0.0270(5) Uani 1 1 d . . . . .
H37 H 0.4769 0.1572 1.0114 0.032 Uiso 1 1 calc R . . . .
C38 C 0.4771(3) 0.04834(18) 1.08465(11) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.3796 0.0638 1.0991 0.042 Uiso 1 1 calc R . . . .
C39 C 0.6926(3) -0.04765(17) 1.09381(10) 0.0332(6) Uani 1 1 d . . . . .
H39 H 0.7474 -0.1004 1.1148 0.040 Uiso 1 1 calc R . . . .
C40 C 0.7615(3) 0.00483(16) 1.04141(9) 0.0251(5) Uani 1 1 d . . . . .
H40 H 0.8590 -0.0128 1.0281 0.030 Uiso 1 1 calc R . . . .
N13 N 0.0509(3) 0.14205(14) 1.03970(9) 0.0339(5) Uani 1 1 d . . . . .
N14 N 0.3885(2) 0.28476(15) 0.89739(9) 0.0310(5) Uani 1 1 d . . . . .
N15 N -0.4982(3) 0.64523(15) 0.97834(9) 0.0326(5) Uani 1 1 d . . . . .
N16 N -0.1607(3) 0.81264(16) 0.84352(10) 0.0434(6) Uani 1 1 d . . . . .
C53 C -0.2305(3) 0.65390(16) 0.92313(9) 0.0227(5) Uani 1 1 d . . . . .
C54 C -0.3769(3) 0.65167(16) 0.95360(10) 0.0244(5) Uani 1 1 d . . . . .
C55 C -0.1923(3) 0.74121(17) 0.87903(10) 0.0271(5) Uani 1 1 d . . . . .
C56 C -0.1335(3) 0.56696(15) 0.93287(9) 0.0200(4) Uani 1 1 d . . . . .
C57 C 0.0073(3) 0.56100(16) 0.89855(9) 0.0227(5) Uani 1 1 d . . . . .
H57 H 0.0392 0.6160 0.8694 0.027 Uiso 1 1 calc R . . . .
C58 C 0.0957(3) 0.47571(16) 0.90796(9) 0.0220(5) Uani 1 1 d . . . . .
H58 H 0.1868 0.4736 0.8851 0.026 Uiso 1 1 calc R . . . .
C59 C 0.0507(3) 0.38910(15) 0.95249(9) 0.0211(5) Uani 1 1 d . . . . .
C60 C -0.0894(3) 0.39586(16) 0.98642(9) 0.0219(5) Uani 1 1 d . . . . .
H60 H -0.1213 0.3411 1.0157 0.026 Uiso 1 1 calc R . . . .
C61 C -0.1784(3) 0.48098(16) 0.97706(9) 0.0212(5) Uani 1 1 d . . . . .
H61 H -0.2697 0.4829 0.9999 0.025 Uiso 1 1 calc R . . . .
C62 C 0.1415(3) 0.29946(16) 0.96243(9) 0.0223(5) Uani 1 1 d . . . . .
C63 C 0.0914(3) 0.21283(16) 1.00521(10) 0.0239(5) Uani 1 1 d . . . . .
C64 C 0.2782(3) 0.29046(15) 0.92749(10) 0.0237(5) Uani 1 1 d . . . . .
N9 N 0.3878(4) -0.1845(2) 0.71292(11) 0.0609(8) Uani 1 1 d . . . . .
N10 N 0.1080(3) -0.2394(2) 0.59483(12) 0.0558(7) Uani 1 1 d . . . . .
N11 N 0.6435(4) 0.35784(19) 0.48547(14) 0.0630(8) Uani 1 1 d . . . . .
N12 N 0.3581(3) 0.32002(18) 0.36483(10) 0.0471(6) Uani 1 1 d . . . . .
C41 C 0.1931(3) -0.18804(19) 0.60315(12) 0.0397(7) Uani 1 1 d . . . . .
C42 C 0.3472(3) -0.1584(2) 0.66868(12) 0.0400(7) Uani 1 1 d . . . . .
C43 C 0.2958(3) -0.12559(18) 0.61470(11) 0.0333(6) Uani 1 1 d . . . . .
C44 C 0.3376(3) -0.03266(17) 0.57588(10) 0.0285(5) Uani 1 1 d . . . . .
C45 C 0.4381(3) 0.03011(18) 0.58872(11) 0.0322(6) Uani 1 1 d . . . . .
H45 H 0.4756 0.0108 0.6234 0.039 Uiso 1 1 calc R . . . .
C46 C 0.4809(3) 0.11846(18) 0.55113(11) 0.0322(6) Uani 1 1 d . . . . .
H46 H 0.5488 0.1569 0.5605 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4236(3) 0.15255(17) 0.49826(10) 0.0280(5) Uani 1 1 d . . . . .
C48 C 0.3207(3) 0.09053(18) 0.48580(11) 0.0333(6) Uani 1 1 d . . . . .
H48 H 0.2802 0.1109 0.4517 0.040 Uiso 1 1 calc R . . . .
C49 C 0.2804(3) 0.00161(18) 0.52299(11) 0.0323(6) Uani 1 1 d . . . . .
H49 H 0.2138 -0.0374 0.5134 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4672(3) 0.24449(17) 0.45931(11) 0.0316(6) Uani 1 1 d . . . . .
C51 C 0.5650(3) 0.30748(19) 0.47341(12) 0.0388(6) Uani 1 1 d . . . . .
C52 C 0.4059(3) 0.28452(18) 0.40709(12) 0.0342(6) Uani 1 1 d . . . . .
O1 O 1.1868(4) 0.9104(3) 0.38496(18) 0.1244(16) Uani 1 1 d . . . . .
N17 N 1.2083(4) 1.0572(2) 0.31896(13) 0.0591(8) Uani 1 1 d . . . . .
C65 C 1.1589(5) 0.9999(3) 0.36980(17) 0.0771(13) Uani 1 1 d . . . . .
H65 H 1.1001 1.0296 0.3951 0.092 Uiso 1 1 calc R . . . .
C66 C 1.1776(6) 1.1647(3) 0.30337(19) 0.0855(14) Uani 1 1 d . . . . .
H66A H 1.2704 1.1984 0.2987 0.128 Uiso 1 1 calc GR . . . .
H66B H 1.1086 1.1824 0.3326 0.128 Uiso 1 1 calc GR . . . .
H66C H 1.1338 1.1840 0.2686 0.128 Uiso 1 1 calc GR . . . .
C67 C 1.3016(5) 1.0166(3) 0.27570(19) 0.0752(12) Uani 1 1 d . . . . .
H67A H 1.3978 1.0474 0.2662 0.113 Uiso 1 1 calc GR . . . .
H67B H 1.2511 1.0301 0.2426 0.113 Uiso 1 1 calc GR . . . .
H67C H 1.3164 0.9461 0.2903 0.113 Uiso 1 1 calc GR . . . .
O2 O 0.2928(5) -0.2729(2) 0.83161(13) 0.0993(10) Uani 1 1 d . . . . .
H2A H 0.3193 -0.2478 0.7980 0.149 Uiso 1 1 calc GR . . . .
C68 C 0.3111(8) -0.2065(4) 0.8620(2) 0.118(2) Uani 1 1 d . . . . .
H68A H 0.4086 -0.1780 0.8500 0.177 Uiso 1 1 calc GR . . . .
H68B H 0.3034 -0.2405 0.9015 0.177 Uiso 1 1 calc GR . . . .
H68C H 0.2339 -0.1547 0.8557 0.177 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.973(2) . ?
Co1 N2 2.244(2) . ?
Co1 N3 2.225(2) . ?
Co1 N4 1.901(2) . ?
Co1 N5 2.029(2) . ?
Co1 N6 2.037(2) . ?
N1 C1 1.353(3) . ?
N1 C5 1.358(3) . ?
N2 C11 1.345(3) . ?
N2 C15 1.357(3) . ?
N3 C6 1.356(3) . ?
N3 C10 1.339(3) . ?
N4 C21 1.354(3) . ?
N4 C25 1.360(3) . ?
N5 C26 1.375(3) . ?
N5 C30 1.343(3) . ?
N6 C31 1.352(3) . ?
N6 C35 1.360(3) . ?
N7 C18 1.342(4) . ?
N7 C19 1.328(3) . ?
N8 C38 1.338(3) . ?
N8 C39 1.336(4) . ?
C1 C2 1.399(3) . ?
C1 C15 1.492(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(3) . ?
C3 C4 1.403(3) . ?
C3 C16 1.496(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(3) . ?
C5 C6 1.487(3) . ?
C6 C7 1.397(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C16 C17 1.391(4) . ?
C16 C20 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(3) . ?
C21 C35 1.486(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(3) . ?
C23 C24 1.401(3) . ?
C23 C36 1.498(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(3) . ?
C25 C26 1.482(3) . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(3) . ?
C36 C37 1.395(3) . ?
C36 C40 1.398(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9300 . ?
N13 C63 1.160(3) . ?
N14 C64 1.165(3) . ?
N15 C54 1.167(3) . ?
N16 C55 1.160(3) . ?
C53 C54 1.417(4) . ?
C53 C55 1.425(3) . ?
C53 C56 1.427(3) . ?
C56 C57 1.431(3) . ?
C56 C61 1.427(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.366(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.437(3) . ?
C59 C60 1.423(3) . ?
C59 C62 1.426(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.367(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.428(3) . ?
C62 C64 1.417(3) . ?
N9 C42 1.159(4) . ?
N10 C41 1.158(4) . ?
N11 C51 1.150(4) . ?
N12 C52 1.156(4) . ?
C41 C43 1.418(4) . ?
C42 C43 1.422(4) . ?
C43 C44 1.430(3) . ?
C44 C45 1.423(4) . ?
C44 C49 1.422(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.421(4) . ?
C47 C48 1.427(4) . ?
C47 C50 1.424(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.369(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.424(4) . ?
C50 C52 1.432(4) . ?
O1 C65 1.222(5) . ?
N17 C65 1.332(5) . ?
N17 C66 1.463(5) . ?
N17 C67 1.480(5) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O2 H2A 0.8200 . ?
O2 C68 1.379(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 77.91(7) . . ?
N1 Co1 N3 77.03(7) . . ?
N1 Co1 N5 102.72(8) . . ?
N1 Co1 N6 95.65(8) . . ?
N3 Co1 N2 154.82(7) . . ?
N4 Co1 N1 173.83(7) . . ?
N4 Co1 N2 97.01(8) . . ?
N4 Co1 N3 108.15(7) . . ?
N4 Co1 N5 80.62(8) . . ?
N4 Co1 N6 80.87(8) . . ?
N5 Co1 N2 90.09(8) . . ?
N5 Co1 N3 93.01(9) . . ?
N5 Co1 N6 161.48(8) . . ?
N6 Co1 N2 91.52(8) . . ?
N6 Co1 N3 93.35(9) . . ?
C1 N1 Co1 119.67(15) . . ?
C1 N1 C5 119.33(18) . . ?
C5 N1 Co1 120.15(14) . . ?
C11 N2 Co1 130.16(16) . . ?
C11 N2 C15 118.34(19) . . ?
C15 N2 Co1 110.66(14) . . ?
C6 N3 Co1 112.00(14) . . ?
C10 N3 Co1 129.65(17) . . ?
C10 N3 C6 118.3(2) . . ?
C21 N4 Co1 119.01(14) . . ?
C21 N4 C25 120.82(18) . . ?
C25 N4 Co1 119.48(14) . . ?
C26 N5 Co1 114.04(15) . . ?
C30 N5 Co1 127.54(16) . . ?
C30 N5 C26 118.4(2) . . ?
C31 N6 Co1 128.53(17) . . ?
C31 N6 C35 117.86(19) . . ?
C35 N6 Co1 113.39(14) . . ?
C19 N7 C18 115.8(2) . . ?
C39 N8 C38 116.1(2) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C15 115.52(19) . . ?
C2 C1 C15 123.3(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 C16 121.2(2) . . ?
C4 C3 C16 120.9(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 114.67(18) . . ?
C4 C5 C6 123.6(2) . . ?
N3 C6 C5 114.7(2) . . ?
N3 C6 C7 122.0(2) . . ?
C7 C6 C5 123.3(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(2) . . ?
C10 C9 H9 120.9 . . ?
N3 C10 C9 123.2(2) . . ?
N3 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C12 122.5(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C1 114.74(19) . . ?
N2 C15 C14 122.2(2) . . ?
C14 C15 C1 123.1(2) . . ?
C17 C16 C3 122.1(2) . . ?
C17 C16 C20 117.1(2) . . ?
C20 C16 C3 120.8(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
N7 C18 C17 123.9(3) . . ?
N7 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N7 C19 H19 117.6 . . ?
N7 C19 C20 124.8(2) . . ?
C20 C19 H19 117.6 . . ?
C16 C20 C19 118.9(2) . . ?
C16 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N4 C21 C22 120.74(19) . . ?
N4 C21 C35 112.55(19) . . ?
C22 C21 C35 126.5(2) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 C36 119.66(19) . . ?
C24 C23 C36 121.18(19) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
N4 C25 C24 120.60(19) . . ?
N4 C25 C26 112.38(18) . . ?
C24 C25 C26 126.83(19) . . ?
N5 C26 C25 113.29(19) . . ?
N5 C26 C27 122.1(2) . . ?
C27 C26 C25 124.6(2) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(2) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(2) . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 122.3(2) . . ?
N5 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N6 C31 H31 118.6 . . ?
N6 C31 C32 122.9(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
N6 C35 C21 113.92(19) . . ?
N6 C35 C34 122.40(19) . . ?
C34 C35 C21 123.5(2) . . ?
C37 C36 C23 120.7(2) . . ?
C37 C36 C40 117.2(2) . . ?
C40 C36 C23 122.1(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.3 . . ?
N8 C38 C37 124.0(3) . . ?
N8 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
N8 C39 H39 117.7 . . ?
N8 C39 C40 124.6(2) . . ?
C40 C39 H39 117.7 . . ?
C36 C40 H40 120.6 . . ?
C39 C40 C36 118.8(2) . . ?
C39 C40 H40 120.6 . . ?
C54 C53 C55 117.5(2) . . ?
C54 C53 C56 120.0(2) . . ?
C55 C53 C56 122.2(2) . . ?
N15 C54 C53 176.7(2) . . ?
N16 C55 C53 179.4(3) . . ?
C53 C56 C57 122.3(2) . . ?
C53 C56 C61 119.9(2) . . ?
C61 C56 C57 117.81(19) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 120.9(2) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.4(2) . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 117.28(19) . . ?
C60 C59 C62 120.9(2) . . ?
C62 C59 C58 121.8(2) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(2) . . ?
C61 C60 H60 119.2 . . ?
C56 C61 H61 119.5 . . ?
C60 C61 C56 121.1(2) . . ?
C60 C61 H61 119.5 . . ?
C59 C62 C63 120.9(2) . . ?
C64 C62 C59 121.4(2) . . ?
C64 C62 C63 117.48(19) . . ?
N13 C63 C62 179.5(2) . . ?
N14 C64 C62 178.0(2) . . ?
N10 C41 C43 178.6(3) . . ?
N9 C42 C43 179.2(3) . . ?
C41 C43 C42 115.7(2) . . ?
C41 C43 C44 122.0(2) . . ?
C42 C43 C44 122.1(2) . . ?
C45 C44 C43 121.3(2) . . ?
C49 C44 C43 121.7(2) . . ?
C49 C44 C45 117.0(2) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(2) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 117.1(2) . . ?
C46 C47 C50 121.5(2) . . ?
C50 C47 C48 121.4(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(2) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.7(2) . . ?
C48 C49 H49 119.1 . . ?
C47 C50 C52 123.5(2) . . ?
C51 C50 C47 120.6(2) . . ?
C51 C50 C52 115.6(2) . . ?
N11 C51 C50 179.2(3) . . ?
N12 C52 C50 177.6(3) . . ?
C65 N17 C66 121.7(4) . . ?
C65 N17 C67 122.2(4) . . ?
C66 N17 C67 116.1(3) . . ?
O1 C65 N17 123.5(5) . . ?
O1 C65 H65 118.2 . . ?
N17 C65 H65 118.2 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O2 H2A 109.5 . . ?
O2 C68 H68A 109.5 . . ?
O2 C68 H68B 109.5 . . ?
O2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 
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data_180K
_database_code_depnum_ccdc_archive 'CCDC 1403748'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(TCNQ)2_DMF_MeOH
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol'
_chemical_formula_moiety         
'C40 H28 Co N8, 2(C12 H4 N4), C3 H7 N O, C H4 O'
_chemical_formula_sum            'C68 H47 Co N17 O2'
_chemical_formula_weight         1193.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.981(3)
_cell_length_b                   13.924(4)
_cell_length_c                   24.722(8)
_cell_angle_alpha                74.006(11)
_cell_angle_beta                 81.940(11)
_cell_angle_gamma                85.735(12)
_cell_volume                     2940.4(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8769
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0574 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25859
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9057
_reflns_number_total             11436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C57(H57), C58(H58), C60(H60),
  C61(H61), C45(H45), C46(H46), C48(H48), C49(H49), C65(H65)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12787(3) 0.68154(2) 0.23606(2) 0.01933(9) Uani 1 1 d . . . . .
N1 N 0.11522(19) 0.60912(12) 0.31644(7) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.3394(2) 0.72455(13) 0.26071(7) 0.0266(4) Uani 1 1 d . . . . .
N3 N -0.0920(2) 0.60869(13) 0.25217(8) 0.0281(4) Uani 1 1 d . . . . .
N4 N 0.16225(19) 0.74944(12) 0.15835(7) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.2396(2) 0.57082(13) 0.20684(7) 0.0254(4) Uani 1 1 d . . . . .
N6 N 0.0308(2) 0.81552(13) 0.23817(7) 0.0254(4) Uani 1 1 d . . . . .
N7 N 0.1575(3) 0.27759(15) 0.58866(8) 0.0427(5) Uani 1 1 d . . . . .
N8 N 0.4451(3) 1.02820(15) -0.11597(9) 0.0436(5) Uani 1 1 d . . . . .
C1 C 0.2283(2) 0.61426(15) 0.34659(9) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.2362(2) 0.55111(16) 0.40017(9) 0.0281(5) Uani 1 1 d . . . . .
H2 H 0.3156 0.5565 0.4207 0.034 Uiso 1 1 calc R . . . .
C3 C 0.1285(2) 0.47963(15) 0.42426(9) 0.0245(5) Uani 1 1 d . . . . .
C4 C 0.0124(2) 0.47572(16) 0.39299(9) 0.0256(5) Uani 1 1 d . . . . .
H4 H -0.0632 0.4280 0.4082 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0074(2) 0.54124(15) 0.33985(9) 0.0241(5) Uani 1 1 d . . . . .
C6 C -0.1132(2) 0.54434(16) 0.30375(9) 0.0277(5) Uani 1 1 d . . . . .
C7 C -0.2403(3) 0.4869(2) 0.32206(11) 0.0441(7) Uani 1 1 d . . . . .
H7 H -0.2525 0.4411 0.3587 0.053 Uiso 1 1 calc R . . . .
C8 C -0.3486(3) 0.4978(2) 0.28585(12) 0.0522(8) Uani 1 1 d . . . . .
H8 H -0.4362 0.4594 0.2973 0.063 Uiso 1 1 calc R . . . .
C9 C -0.3284(3) 0.5647(2) 0.23322(11) 0.0439(7) Uani 1 1 d . . . . .
H9 H -0.4016 0.5740 0.2078 0.053 Uiso 1 1 calc R . . . .
C10 C -0.1984(3) 0.61796(17) 0.21829(10) 0.0358(6) Uani 1 1 d . . . . .
H10 H -0.1839 0.6639 0.1818 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4436(3) 0.78850(17) 0.23087(10) 0.0328(5) Uani 1 1 d . . . . .
H11 H 0.4409 0.8146 0.1912 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5559(3) 0.81857(18) 0.25532(10) 0.0387(6) Uani 1 1 d . . . . .
H12 H 0.6300 0.8628 0.2326 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5583(3) 0.78353(19) 0.31264(11) 0.0418(6) Uani 1 1 d . . . . .
H13 H 0.6330 0.8038 0.3305 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4496(3) 0.71788(18) 0.34427(10) 0.0357(6) Uani 1 1 d . . . . .
H14 H 0.4478 0.6934 0.3842 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3436(2) 0.68842(15) 0.31695(9) 0.0255(5) Uani 1 1 d . . . . .
C16 C 0.1383(2) 0.40901(16) 0.48082(9) 0.0267(5) Uani 1 1 d . . . . .
C17 C 0.0532(3) 0.3244(2) 0.50070(11) 0.0487(7) Uani 1 1 d . . . . .
H17 H -0.0137 0.3095 0.4778 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0667(4) 0.2627(2) 0.55369(12) 0.0566(8) Uani 1 1 d . . . . .
H18 H 0.0072 0.2052 0.5664 0.068 Uiso 1 1 calc R . . . .
C19 C 0.2382(3) 0.35850(19) 0.56909(10) 0.0384(6) Uani 1 1 d . . . . .
H19 H 0.3042 0.3713 0.5929 0.046 Uiso 1 1 calc R . . . .
C20 C 0.2333(3) 0.42510(17) 0.51688(10) 0.0331(5) Uani 1 1 d . . . . .
H20 H 0.2943 0.4818 0.5055 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1217(2) 0.84740(15) 0.14065(9) 0.0223(5) Uani 1 1 d . . . . .
C22 C 0.1649(2) 0.90226(15) 0.08591(9) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.1338 0.9707 0.0737 0.030 Uiso 1 1 calc R . . . .
C23 C 0.2552(2) 0.85661(15) 0.04821(9) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.2930(2) 0.75538(15) 0.06700(9) 0.0234(5) Uani 1 1 d . . . . .
H24 H 0.3503 0.7219 0.0419 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2467(2) 0.70346(15) 0.12263(9) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.2904(2) 0.59957(15) 0.15073(9) 0.0223(5) Uani 1 1 d . . . . .
C27 C 0.3827(2) 0.53790(16) 0.12382(10) 0.0277(5) Uani 1 1 d . . . . .
H27 H 0.4166 0.5597 0.0844 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4243(3) 0.44417(16) 0.15548(10) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.4886 0.4009 0.1381 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3723(3) 0.41392(17) 0.21215(11) 0.0344(6) Uani 1 1 d . . . . .
H29 H 0.3998 0.3494 0.2344 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2793(3) 0.47830(16) 0.23658(10) 0.0299(5) Uani 1 1 d . . . . .
H30 H 0.2422 0.4565 0.2757 0.036 Uiso 1 1 calc R . . . .
C31 C -0.0374(3) 0.84325(17) 0.28364(10) 0.0310(5) Uani 1 1 d . . . . .
H31 H -0.0451 0.7951 0.3195 0.037 Uiso 1 1 calc R . . . .
C32 C -0.0966(3) 0.93841(18) 0.28063(10) 0.0367(6) Uani 1 1 d . . . . .
H32 H -0.1444 0.9552 0.3138 0.044 Uiso 1 1 calc R . . . .
C33 C -0.0858(3) 1.00880(19) 0.22890(11) 0.0387(6) Uani 1 1 d . . . . .
H33 H -0.1251 1.0751 0.2259 0.046 Uiso 1 1 calc R . . . .
C34 C -0.0162(3) 0.98143(17) 0.18095(10) 0.0321(5) Uani 1 1 d . . . . .
H34 H -0.0083 1.0285 0.1447 0.039 Uiso 1 1 calc R . . . .
C35 C 0.0406(2) 0.88509(15) 0.18709(9) 0.0234(5) Uani 1 1 d . . . . .
C36 C 0.3185(3) 0.91579(15) -0.00892(9) 0.0261(5) Uani 1 1 d . . . . .
C37 C 0.2389(3) 0.99497(16) -0.04120(9) 0.0297(5) Uani 1 1 d . . . . .
H37 H 0.1394 1.0128 -0.0275 0.036 Uiso 1 1 calc R . . . .
C38 C 0.3065(3) 1.04740(17) -0.09344(10) 0.0383(6) Uani 1 1 d . . . . .
H38 H 0.2500 1.1013 -0.1150 0.046 Uiso 1 1 calc R . . . .
C39 C 0.5212(3) 0.95229(18) -0.08444(10) 0.0405(6) Uani 1 1 d . . . . .
H39 H 0.6205 0.9364 -0.0994 0.049 Uiso 1 1 calc R . . . .
C40 C 0.4646(3) 0.89566(17) -0.03158(10) 0.0314(5) Uani 1 1 d . . . . .
H40 H 0.5247 0.8432 -0.0107 0.038 Uiso 1 1 calc R . . . .
N13 N 0.9498(3) 0.85788(15) -0.03909(9) 0.0419(5) Uani 1 1 d . . . . .
N14 N 0.6134(2) 0.71432(15) 0.10221(9) 0.0379(5) Uani 1 1 d . . . . .
N15 N 1.4958(2) 0.35478(15) 0.02126(9) 0.0385(5) Uani 1 1 d . . . . .
N16 N 1.1615(3) 0.18731(17) 0.15515(10) 0.0526(6) Uani 1 1 d . . . . .
C53 C 0.8609(2) 0.70013(16) 0.03747(9) 0.0275(5) Uani 1 1 d . . . . .
C54 C 0.9092(3) 0.78720(17) -0.00472(10) 0.0301(5) Uani 1 1 d . . . . .
C55 C 0.7234(3) 0.70871(16) 0.07250(10) 0.0282(5) Uani 1 1 d . . . . .
C56 C 0.9504(2) 0.61109(15) 0.04716(9) 0.0249(5) Uani 1 1 d . . . . .
C57 C 0.9055(2) 0.52392(15) 0.09170(9) 0.0269(5) Uani 1 1 d . . . . .
H57 H 0.8125 0.5257 0.1151 0.032 Uiso 1 1 calc R . . . .
C58 C 0.9938(2) 0.43894(16) 0.10083(9) 0.0272(5) Uani 1 1 d . . . . .
H58 H 0.9613 0.3822 0.1305 0.033 Uiso 1 1 calc R . . . .
C59 C 1.1343(2) 0.43304(15) 0.06689(9) 0.0250(5) Uani 1 1 d . . . . .
C60 C 1.1786(2) 0.51953(15) 0.02299(9) 0.0259(5) Uani 1 1 d . . . . .
H60 H 1.2719 0.5179 -0.0003 0.031 Uiso 1 1 calc R . . . .
C61 C 1.0900(2) 0.60469(16) 0.01364(9) 0.0263(5) Uani 1 1 d . . . . .
H61 H 1.1228 0.6612 -0.0161 0.032 Uiso 1 1 calc R . . . .
C62 C 1.2299(3) 0.34662(16) 0.07640(9) 0.0276(5) Uani 1 1 d . . . . .
C63 C 1.3760(3) 0.34895(16) 0.04592(10) 0.0275(5) Uani 1 1 d . . . . .
C64 C 1.1920(3) 0.25888(17) 0.12002(10) 0.0331(5) Uani 1 1 d . . . . .
N9 N 0.6199(4) 1.1838(2) 0.28851(12) 0.0783(9) Uani 1 1 d . . . . .
N10 N 0.8942(3) 1.2373(2) 0.40739(12) 0.0703(8) Uani 1 1 d . . . . .
N11 N 0.3572(4) 0.64259(19) 0.51401(14) 0.0779(9) Uani 1 1 d . . . . .
N12 N 0.6389(3) 0.67938(18) 0.63572(11) 0.0600(7) Uani 1 1 d . . . . .
C41 C 0.7069(3) 1.12460(18) 0.38685(11) 0.0413(6) Uani 1 1 d . . . . .
C42 C 0.8091(3) 1.1863(2) 0.39876(12) 0.0486(7) Uani 1 1 d . . . . .
C43 C 0.6578(4) 1.1577(2) 0.33258(12) 0.0509(7) Uani 1 1 d . . . . .
C44 C 0.6647(3) 1.03180(18) 0.42520(10) 0.0364(6) Uani 1 1 d . . . . .
C45 C 0.5638(3) 0.96955(18) 0.41254(11) 0.0410(6) Uani 1 1 d . . . . .
H45 H 0.5248 0.9903 0.3772 0.049 Uiso 1 1 calc R . . . .
C46 C 0.5211(3) 0.88100(18) 0.44964(11) 0.0416(6) Uani 1 1 d . . . . .
H46 H 0.4529 0.8416 0.4397 0.050 Uiso 1 1 calc R . . . .
C47 C 0.5770(3) 0.84660(17) 0.50289(11) 0.0351(6) Uani 1 1 d . . . . .
C48 C 0.6797(3) 0.90785(18) 0.51530(11) 0.0414(6) Uani 1 1 d . . . . .
H48 H 0.7207 0.8865 0.5503 0.050 Uiso 1 1 calc R . . . .
C49 C 0.7208(3) 0.99660(19) 0.47815(11) 0.0422(6) Uani 1 1 d . . . . .
H49 H 0.7890 1.0360 0.4881 0.051 Uiso 1 1 calc R . . . .
C50 C 0.5329(3) 0.75483(18) 0.54120(11) 0.0389(6) Uani 1 1 d . . . . .
C51 C 0.4354(3) 0.69253(19) 0.52687(13) 0.0503(7) Uani 1 1 d . . . . .
C52 C 0.5921(3) 0.71501(19) 0.59344(12) 0.0445(7) Uani 1 1 d . . . . .
O1 O -0.1896(4) 0.0919(3) 0.61758(17) 0.1427(16) Uani 1 1 d . . . . .
N17 N -0.2119(4) -0.0556(2) 0.68157(14) 0.0762(9) Uani 1 1 d . . . . .
C65 C -0.1593(5) 0.0045(4) 0.62944(18) 0.0983(15) Uani 1 1 d . . . . .
H65 H -0.0983 -0.0237 0.6027 0.118 Uiso 1 1 calc R . . . .
C66 C -0.3042(5) -0.0187(3) 0.7276(2) 0.1025(14) Uani 1 1 d . . . . .
H66A H -0.2459 -0.0276 0.7594 0.154 Uiso 1 1 calc GR . . . .
H66B H -0.3960 -0.0567 0.7405 0.154 Uiso 1 1 calc GR . . . .
H66C H -0.3311 0.0524 0.7129 0.154 Uiso 1 1 calc GR . . . .
C67 C -0.1776(6) -0.1632(3) 0.6965(2) 0.1136(16) Uani 1 1 d . . . . .
H67A H -0.1271 -0.1822 0.6630 0.170 Uiso 1 1 calc GR . . . .
H67B H -0.2711 -0.1991 0.7102 0.170 Uiso 1 1 calc GR . . . .
H67C H -0.1114 -0.1804 0.7264 0.170 Uiso 1 1 calc GR . . . .
O2 O 0.7083(4) 1.2723(2) 0.16910(11) 0.0944(8) Uani 1 1 d . . . . .
H2A H 0.7016 1.2415 0.2037 0.142 Uiso 1 1 calc GR . . . .
C68 C 0.6902(6) 1.2082(3) 0.13844(16) 0.1060(17) Uani 1 1 d . . . . .
H68A H 0.7152 1.2410 0.0980 0.159 Uiso 1 1 calc GR . . . .
H68B H 0.5854 1.1880 0.1458 0.159 Uiso 1 1 calc GR . . . .
H68C H 0.7568 1.1489 0.1493 0.159 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9566(18) . ?
Co1 N2 2.2434(18) . ?
Co1 N3 2.2233(19) . ?
Co1 N4 1.8857(18) . ?
Co1 N5 2.0213(19) . ?
Co1 N6 2.0104(19) . ?
N1 C1 1.359(3) . ?
N1 C5 1.358(3) . ?
N2 C11 1.335(3) . ?
N2 C15 1.347(3) . ?
N3 C6 1.339(3) . ?
N3 C10 1.333(3) . ?
N4 C21 1.352(3) . ?
N4 C25 1.348(3) . ?
N5 C26 1.355(3) . ?
N5 C30 1.346(3) . ?
N6 C31 1.341(3) . ?
N6 C35 1.360(3) . ?
N7 C18 1.333(3) . ?
N7 C19 1.323(3) . ?
N8 C38 1.330(3) . ?
N8 C39 1.334(3) . ?
C1 C2 1.381(3) . ?
C1 C15 1.485(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 C4 1.395(3) . ?
C3 C16 1.481(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 C6 1.488(3) . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C16 C17 1.386(3) . ?
C16 C20 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 C35 1.471(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(3) . ?
C23 C24 1.389(3) . ?
C23 C36 1.483(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 C26 1.472(3) . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C36 C37 1.386(3) . ?
C36 C40 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C40 H40 0.9500 . ?
N13 C54 1.153(3) . ?
N14 C55 1.157(3) . ?
N15 C63 1.156(3) . ?
N16 C64 1.148(3) . ?
C53 C54 1.414(3) . ?
C53 C55 1.423(3) . ?
C53 C56 1.408(3) . ?
C56 C57 1.435(3) . ?
C56 C61 1.414(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.424(3) . ?
C59 C60 1.420(3) . ?
C59 C62 1.410(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.361(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.416(3) . ?
C62 C64 1.416(3) . ?
N9 C43 1.141(4) . ?
N10 C42 1.159(3) . ?
N11 C51 1.155(3) . ?
N12 C52 1.149(3) . ?
C41 C42 1.414(4) . ?
C41 C43 1.415(4) . ?
C41 C44 1.417(3) . ?
C44 C45 1.420(3) . ?
C44 C49 1.415(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.362(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.420(3) . ?
C47 C48 1.419(3) . ?
C47 C50 1.411(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.362(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.419(4) . ?
C50 C52 1.419(4) . ?
O1 C65 1.190(5) . ?
N17 C65 1.370(5) . ?
N17 C66 1.496(5) . ?
N17 C67 1.461(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O2 H2A 0.8400 . ?
O2 C68 1.352(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 77.87(7) . . ?
N1 Co1 N3 77.07(7) . . ?
N1 Co1 N5 95.94(7) . . ?
N1 Co1 N6 102.71(7) . . ?
N3 Co1 N2 154.84(7) . . ?
N4 Co1 N1 173.97(7) . . ?
N4 Co1 N2 96.98(7) . . ?
N4 Co1 N3 108.16(7) . . ?
N4 Co1 N5 80.92(7) . . ?
N4 Co1 N6 80.30(7) . . ?
N5 Co1 N2 91.45(7) . . ?
N5 Co1 N3 93.40(7) . . ?
N6 Co1 N2 90.26(7) . . ?
N6 Co1 N3 92.96(7) . . ?
N6 Co1 N5 161.21(7) . . ?
C1 N1 Co1 119.78(14) . . ?
C5 N1 Co1 120.21(13) . . ?
C5 N1 C1 119.14(17) . . ?
C11 N2 Co1 130.41(15) . . ?
C11 N2 C15 118.14(18) . . ?
C15 N2 Co1 110.70(13) . . ?
C6 N3 Co1 112.11(13) . . ?
C10 N3 Co1 129.92(16) . . ?
C10 N3 C6 117.9(2) . . ?
C21 N4 Co1 119.80(14) . . ?
C25 N4 Co1 118.95(13) . . ?
C25 N4 C21 120.53(18) . . ?
C26 N5 Co1 113.41(13) . . ?
C30 N5 Co1 128.34(16) . . ?
C30 N5 C26 118.0(2) . . ?
C31 N6 Co1 127.58(15) . . ?
C31 N6 C35 117.90(19) . . ?
C35 N6 Co1 114.50(14) . . ?
C19 N7 C18 115.5(2) . . ?
C38 N8 C39 115.9(2) . . ?
N1 C1 C2 121.18(19) . . ?
N1 C1 C15 115.39(18) . . ?
C2 C1 C15 123.38(18) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.39(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.78(19) . . ?
C2 C3 C16 121.04(19) . . ?
C4 C3 C16 121.17(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.46(18) . . ?
N1 C5 C6 114.48(18) . . ?
C4 C5 C6 124.06(19) . . ?
N3 C6 C5 114.72(19) . . ?
N3 C6 C7 122.06(19) . . ?
C7 C6 C5 123.2(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 123.8(2) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 H11 118.6 . . ?
N2 C11 C12 122.8(2) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C1 114.81(18) . . ?
N2 C15 C14 121.9(2) . . ?
C14 C15 C1 123.2(2) . . ?
C17 C16 C3 122.2(2) . . ?
C17 C16 C20 116.6(2) . . ?
C20 C16 C3 121.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
N7 C18 C17 124.6(3) . . ?
N7 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N7 C19 H19 117.7 . . ?
N7 C19 C20 124.6(2) . . ?
C20 C19 H19 117.7 . . ?
C16 C20 H20 120.3 . . ?
C19 C20 C16 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
N4 C21 C22 120.9(2) . . ?
N4 C21 C35 112.00(18) . . ?
C22 C21 C35 126.89(19) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.64(19) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C36 121.18(19) . . ?
C24 C23 C22 118.38(19) . . ?
C24 C23 C36 120.3(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
N4 C25 C24 120.80(19) . . ?
N4 C25 C26 112.67(18) . . ?
C24 C25 C26 126.3(2) . . ?
N5 C26 C25 113.76(19) . . ?
N5 C26 C27 122.30(19) . . ?
C27 C26 C25 123.8(2) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(2) . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 122.3(2) . . ?
N5 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N6 C31 H31 118.5 . . ?
N6 C31 C32 122.9(2) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
N6 C35 C21 113.20(18) . . ?
N6 C35 C34 122.3(2) . . ?
C34 C35 C21 124.46(19) . . ?
C37 C36 C23 122.3(2) . . ?
C37 C36 C40 117.0(2) . . ?
C40 C36 C23 120.62(19) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
N8 C38 C37 124.8(2) . . ?
N8 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
N8 C39 H39 118.1 . . ?
N8 C39 C40 123.9(2) . . ?
C40 C39 H39 118.1 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C54 C53 C55 116.96(19) . . ?
C56 C53 C54 121.5(2) . . ?
C56 C53 C55 121.4(2) . . ?
N13 C54 C53 179.4(3) . . ?
N14 C55 C53 178.2(2) . . ?
C53 C56 C57 121.7(2) . . ?
C53 C56 C61 121.0(2) . . ?
C61 C56 C57 117.29(19) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(2) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.4(2) . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 117.45(19) . . ?
C62 C59 C58 122.6(2) . . ?
C62 C59 C60 120.0(2) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(2) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 H61 119.2 . . ?
C60 C61 C56 121.6(2) . . ?
C60 C61 H61 119.2 . . ?
C59 C62 C63 120.1(2) . . ?
C59 C62 C64 122.2(2) . . ?
C64 C62 C63 117.4(2) . . ?
N15 C63 C62 177.2(2) . . ?
N16 C64 C62 179.5(3) . . ?
C42 C41 C43 115.9(2) . . ?
C42 C41 C44 122.1(2) . . ?
C43 C41 C44 121.9(2) . . ?
N10 C42 C41 178.6(3) . . ?
N9 C43 C41 179.0(4) . . ?
C41 C44 C45 121.8(2) . . ?
C49 C44 C41 121.6(2) . . ?
C49 C44 C45 116.6(2) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.0(2) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(2) . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 117.1(2) . . ?
C50 C47 C46 121.0(2) . . ?
C50 C47 C48 121.9(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.8(2) . . ?
C48 C49 H49 119.1 . . ?
C47 C50 C51 121.0(2) . . ?
C47 C50 C52 122.9(2) . . ?
C52 C50 C51 115.9(2) . . ?
N11 C51 C50 178.5(3) . . ?
N12 C52 C50 177.5(3) . . ?
C65 N17 C66 124.3(4) . . ?
C65 N17 C67 121.0(4) . . ?
C67 N17 C66 114.7(3) . . ?
O1 C65 N17 120.3(5) . . ?
O1 C65 H65 119.8 . . ?
N17 C65 H65 119.8 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O2 H2A 109.5 . . ?
O2 C68 H68A 109.5 . . ?
O2 C68 H68B 109.5 . . ?
O2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 1403749'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(TCNQ)2_DMF_MeOH
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol'
_chemical_formula_moiety         
'C40 H28 Co N8, C0.61 O0.25, 2(C12 H4 N4), C3 H7 N O'
_chemical_formula_sum            'C67.61 H43 Co N17 O1.25'
_chemical_formula_weight         1172.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.986(4)
_cell_length_b                   13.909(6)
_cell_length_c                   24.825(11)
_cell_angle_alpha                105.759(6)
_cell_angle_beta                 95.448(6)
_cell_angle_gamma                94.088(6)
_cell_volume                     2957(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1209
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         1.529
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8014
_reflns_number_total             12505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C48(H48),
  C49(H49), C57(H57), C58(H58), C60(H60), C61(H61), C65(H65)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13058(3) 0.58628(2) 0.76348(2) 0.03687(10) Uani 1 1 d . . . . .
N1 N 0.1190(2) 0.57990(14) 0.68292(7) 0.0388(4) Uani 1 1 d . . . . .
N2 N 0.3364(2) 0.51754(15) 0.73843(8) 0.0448(5) Uani 1 1 d . . . . .
N3 N -0.0861(2) 0.64290(15) 0.74715(8) 0.0471(5) Uani 1 1 d . . . . .
N4 N 0.1662(2) 0.59582(14) 0.84226(7) 0.0366(4) Uani 1 1 d . . . . .
N5 N 0.2435(2) 0.72735(15) 0.79321(8) 0.0448(5) Uani 1 1 d . . . . .
N6 N 0.0301(2) 0.45040(15) 0.76420(8) 0.0443(5) Uani 1 1 d . . . . .
N7 N 0.1554(3) 0.6335(2) 0.40891(9) 0.0716(7) Uani 1 1 d . . . . .
N8 N 0.4458(3) 0.5877(2) 1.11593(10) 0.0780(8) Uani 1 1 d . . . . .
C1 C 0.2304(3) 0.54391(17) 0.65280(9) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.2364(3) 0.55236(18) 0.59896(9) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.3132 0.5259 0.5787 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1296(3) 0.59977(17) 0.57466(9) 0.0414(6) Uani 1 1 d . . . . .
C4 C 0.0158(3) 0.63616(18) 0.60636(9) 0.0438(6) Uani 1 1 d . . . . .
H4 H -0.0581 0.6685 0.5915 0.053 Uiso 1 1 calc R . . . .
C5 C 0.0118(2) 0.62463(17) 0.65950(9) 0.0395(5) Uani 1 1 d . . . . .
C6 C -0.1073(3) 0.65752(18) 0.69570(10) 0.0446(6) Uani 1 1 d . . . . .
C7 C -0.2318(3) 0.6975(2) 0.67831(11) 0.0662(8) Uani 1 1 d . . . . .
H7 H -0.2434 0.7076 0.6427 0.079 Uiso 1 1 calc R . . . .
C8 C -0.3401(3) 0.7227(3) 0.71439(13) 0.0792(10) Uani 1 1 d . . . . .
H8 H -0.4250 0.7506 0.7035 0.095 Uiso 1 1 calc R . . . .
C9 C -0.3203(3) 0.7061(2) 0.76628(12) 0.0702(9) Uani 1 1 d . . . . .
H9 H -0.3925 0.7209 0.7909 0.084 Uiso 1 1 calc R . . . .
C10 C -0.1923(3) 0.6671(2) 0.78125(11) 0.0589(7) Uani 1 1 d . . . . .
H10 H -0.1786 0.6571 0.8168 0.071 Uiso 1 1 calc R . . . .
C11 C 0.4392(3) 0.4819(2) 0.76862(11) 0.0550(7) Uani 1 1 d . . . . .
H11 H 0.4351 0.4941 0.8072 0.066 Uiso 1 1 calc R . . . .
C12 C 0.5500(3) 0.4281(2) 0.74496(11) 0.0661(8) Uani 1 1 d . . . . .
H12 H 0.6208 0.4054 0.7672 0.079 Uiso 1 1 calc R . . . .
C13 C 0.5551(3) 0.4083(2) 0.68797(12) 0.0703(9) Uani 1 1 d . . . . .
H13 H 0.6285 0.3711 0.6710 0.084 Uiso 1 1 calc R . . . .
C14 C 0.4507(3) 0.4439(2) 0.65631(11) 0.0605(8) Uani 1 1 d . . . . .
H14 H 0.4519 0.4307 0.6176 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3445(3) 0.49921(18) 0.68259(9) 0.0430(6) Uani 1 1 d . . . . .
C16 C 0.1375(3) 0.61225(18) 0.51759(9) 0.0440(6) Uani 1 1 d . . . . .
C17 C 0.0588(4) 0.6793(2) 0.49820(11) 0.0758(10) Uani 1 1 d . . . . .
H17 H -0.0019 0.7196 0.5211 0.091 Uiso 1 1 calc R . . . .
C18 C 0.0701(4) 0.6866(3) 0.44445(13) 0.0922(12) Uani 1 1 d . . . . .
H18 H 0.0140 0.7319 0.4322 0.111 Uiso 1 1 calc R . . . .
C19 C 0.2304(3) 0.5702(2) 0.42847(11) 0.0644(8) Uani 1 1 d . . . . .
H19 H 0.2912 0.5314 0.4048 0.077 Uiso 1 1 calc R . . . .
C20 C 0.2261(3) 0.5567(2) 0.48103(10) 0.0529(7) Uani 1 1 d . . . . .
H20 H 0.2828 0.5103 0.4919 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1250(2) 0.51665(17) 0.86058(9) 0.0378(5) Uani 1 1 d . . . . .
C22 C 0.1690(3) 0.51603(18) 0.91536(9) 0.0417(6) Uani 1 1 d . . . . .
H22 H 0.1386 0.4612 0.9278 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2590(3) 0.59761(17) 0.95190(9) 0.0399(5) Uani 1 1 d . . . . .
C24 C 0.2973(3) 0.67958(17) 0.93239(9) 0.0416(6) Uani 1 1 d . . . . .
H24 H 0.3538 0.7363 0.9563 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2509(2) 0.67642(17) 0.87720(9) 0.0372(5) Uani 1 1 d . . . . .
C26 C 0.2947(3) 0.75294(17) 0.84907(9) 0.0386(5) Uani 1 1 d . . . . .
C27 C 0.3856(3) 0.83990(18) 0.87529(10) 0.0471(6) Uani 1 1 d . . . . .
H27 H 0.4191 0.8557 0.9136 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4266(3) 0.90366(19) 0.84391(12) 0.0559(7) Uani 1 1 d . . . . .
H28 H 0.4889 0.9627 0.8608 0.067 Uiso 1 1 calc R . . . .
C29 C 0.3743(3) 0.8788(2) 0.78739(12) 0.0586(7) Uani 1 1 d . . . . .
H29 H 0.4004 0.9207 0.7655 0.070 Uiso 1 1 calc R . . . .
C30 C 0.2832(3) 0.7914(2) 0.76409(11) 0.0535(7) Uani 1 1 d . . . . .
H30 H 0.2469 0.7755 0.7261 0.064 Uiso 1 1 calc R . . . .
C31 C -0.0414(3) 0.3778(2) 0.72030(11) 0.0564(7) Uani 1 1 d . . . . .
H31 H -0.0500 0.3887 0.6849 0.068 Uiso 1 1 calc R . . . .
C32 C -0.1021(3) 0.2882(2) 0.72548(12) 0.0669(8) Uani 1 1 d . . . . .
H32 H -0.1509 0.2394 0.6941 0.080 Uiso 1 1 calc R . . . .
C33 C -0.0903(3) 0.2714(2) 0.77748(13) 0.0679(8) Uani 1 1 d . . . . .
H33 H -0.1311 0.2109 0.7818 0.081 Uiso 1 1 calc R . . . .
C34 C -0.0172(3) 0.34478(19) 0.82354(11) 0.0564(7) Uani 1 1 d . . . . .
H34 H -0.0076 0.3345 0.8591 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0410(3) 0.43325(18) 0.81567(9) 0.0410(6) Uani 1 1 d . . . . .
C36 C 0.3211(3) 0.59479(18) 1.00899(9) 0.0447(6) Uani 1 1 d . . . . .
C37 C 0.2431(3) 0.54640(19) 1.04115(10) 0.0537(7) Uani 1 1 d . . . . .
H37 H 0.1467 0.5149 1.0278 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3098(4) 0.5453(2) 1.09322(11) 0.0690(8) Uani 1 1 d . . . . .
H38 H 0.2550 0.5123 1.1140 0.083 Uiso 1 1 calc R . . . .
C39 C 0.5205(4) 0.6332(2) 1.08458(13) 0.0772(9) Uani 1 1 d . . . . .
H39 H 0.6168 0.6637 1.0992 0.093 Uiso 1 1 calc R . . . .
C40 C 0.4645(3) 0.6384(2) 1.03171(11) 0.0605(7) Uani 1 1 d . . . . .
H40 H 0.5227 0.6709 1.0116 0.073 Uiso 1 1 calc R . . . .
O2 O 0.7138(19) 0.0578(16) 0.8285(7) 0.148(10) Uani 0.249(16) 1 d . . . . .
N9 N 0.6211(4) 0.0288(3) 0.71313(14) 0.1258(13) Uani 1 1 d . . . . .
N10 N 0.8901(4) -0.1444(2) 0.59325(13) 0.1061(11) Uani 1 1 d . . . . .
N11 N 0.3619(4) 0.3450(2) 0.48524(16) 0.1288(13) Uani 1 1 d . . . . .
N12 N 0.6379(4) 0.1840(2) 0.36472(13) 0.1004(10) Uani 1 1 d . . . . .
C41 C 0.8073(4) -0.0854(3) 0.60209(13) 0.0772(9) Uani 1 1 d . . . . .
C42 C 0.6591(4) 0.0109(3) 0.66889(16) 0.0842(10) Uani 1 1 d . . . . .
C43 C 0.7069(3) -0.0109(2) 0.61424(12) 0.0664(8) Uani 1 1 d . . . . .
C44 C 0.6648(3) 0.0433(2) 0.57555(11) 0.0576(7) Uani 1 1 d . . . . .
C45 C 0.5656(3) 0.1188(2) 0.58832(12) 0.0655(8) Uani 1 1 d . . . . .
H45 H 0.5286 0.1336 0.6231 0.079 Uiso 1 1 calc R . . . .
C46 C 0.5232(3) 0.1699(2) 0.55126(12) 0.0652(8) Uani 1 1 d . . . . .
H46 H 0.4574 0.2188 0.5610 0.078 Uiso 1 1 calc R . . . .
C47 C 0.5770(3) 0.15078(19) 0.49785(12) 0.0577(7) Uani 1 1 d . . . . .
C48 C 0.6762(3) 0.0761(2) 0.48534(12) 0.0658(8) Uani 1 1 d . . . . .
H48 H 0.7147 0.0620 0.4509 0.079 Uiso 1 1 calc R . . . .
C49 C 0.7167(3) 0.0243(2) 0.52254(12) 0.0661(8) Uani 1 1 d . . . . .
H49 H 0.7810 -0.0254 0.5126 0.079 Uiso 1 1 calc R . . . .
C50 C 0.5342(3) 0.2043(2) 0.45900(13) 0.0645(8) Uani 1 1 d . . . . .
C51 C 0.4383(4) 0.2824(3) 0.47306(15) 0.0849(10) Uani 1 1 d . . . . .
C52 C 0.5922(4) 0.1914(2) 0.40688(16) 0.0735(9) Uani 1 1 d . . . . .
C68 C 0.667(2) 0.145(2) 0.8538(8) 0.349(15) Uani 0.61(3) 1 d . . . . .
N13 N 1.4953(3) 1.12238(18) 0.97715(11) 0.0704(7) Uani 1 1 d . . . . .
N14 N 1.1618(3) 1.1582(2) 0.84527(12) 0.0954(9) Uani 1 1 d . . . . .
N15 N 0.9492(3) 0.67887(18) 1.03810(11) 0.0730(7) Uani 1 1 d . . . . .
N16 N 0.6203(3) 0.68745(18) 0.89800(10) 0.0661(7) Uani 1 1 d . . . . .
C53 C 1.3768(3) 1.10487(18) 0.95329(11) 0.0509(6) Uani 1 1 d . . . . .
C54 C 1.1938(3) 1.1227(2) 0.88037(12) 0.0590(7) Uani 1 1 d . . . . .
C55 C 1.2320(3) 1.07738(18) 0.92359(10) 0.0478(6) Uani 1 1 d . . . . .
C56 C 1.1373(3) 1.00019(17) 0.93329(10) 0.0426(6) Uani 1 1 d . . . . .
C57 C 1.0000(3) 0.96130(18) 0.89928(10) 0.0477(6) Uani 1 1 d . . . . .
H57 H 0.9694 0.9881 0.8701 0.057 Uiso 1 1 calc R . . . .
C58 C 0.9119(3) 0.88553(18) 0.90841(10) 0.0473(6) Uani 1 1 d . . . . .
H58 H 0.8219 0.8613 0.8853 0.057 Uiso 1 1 calc R . . . .
C59 C 0.9540(3) 0.84212(17) 0.95259(10) 0.0433(6) Uani 1 1 d . . . . .
C60 C 1.0916(3) 0.88120(18) 0.98612(10) 0.0466(6) Uani 1 1 d . . . . .
H60 H 1.1231 0.8544 1.0153 0.056 Uiso 1 1 calc R . . . .
C61 C 1.1790(3) 0.95685(18) 0.97689(10) 0.0457(6) Uani 1 1 d . . . . .
H61 H 1.2692 0.9810 0.9999 0.055 Uiso 1 1 calc R . . . .
C62 C 0.8630(3) 0.76276(18) 0.96231(10) 0.0471(6) Uani 1 1 d . . . . .
C63 C 0.9101(3) 0.71677(19) 1.00423(11) 0.0511(6) Uani 1 1 d . . . . .
C64 C 0.7285(3) 0.72109(19) 0.92759(11) 0.0488(6) Uani 1 1 d . . . . .
O1 O -0.1967(7) 0.7815(6) 0.3783(3) 0.296(4) Uani 1 1 d . . . . .
N17 N -0.2084(5) 0.8722(4) 0.3177(2) 0.1324(13) Uani 1 1 d . . . . .
C65 C -0.1589(9) 0.8618(7) 0.3670(3) 0.230(5) Uani 1 1 d . . . . .
H65 H -0.0968 0.9131 0.3932 0.276 Uiso 1 1 calc R . . . .
C66 C -0.1678(7) 0.9642(4) 0.3036(3) 0.203(3) Uani 1 1 d . . . . .
H66A H -0.1064 0.9505 0.2733 0.304 Uiso 1 1 calc GR . . . .
H66B H -0.1128 1.0122 0.3359 0.304 Uiso 1 1 calc GR . . . .
H66C H -0.2572 0.9910 0.2921 0.304 Uiso 1 1 calc GR . . . .
C67 C -0.3066(7) 0.7947(5) 0.2737(3) 0.195(3) Uani 1 1 d . . . . .
H67A H -0.3224 0.7355 0.2860 0.293 Uiso 1 1 calc GR . . . .
H67B H -0.2599 0.7787 0.2396 0.293 Uiso 1 1 calc GR . . . .
H67C H -0.4015 0.8196 0.2668 0.293 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9702(19) . ?
Co1 N2 2.207(2) . ?
Co1 N3 2.195(2) . ?
Co1 N4 1.9180(19) . ?
Co1 N5 2.052(2) . ?
Co1 N6 2.041(2) . ?
N1 C1 1.349(3) . ?
N1 C5 1.352(3) . ?
N2 C11 1.341(3) . ?
N2 C15 1.350(3) . ?
N3 C6 1.345(3) . ?
N3 C10 1.336(3) . ?
N4 C21 1.343(3) . ?
N4 C25 1.347(3) . ?
N5 C26 1.360(3) . ?
N5 C30 1.340(3) . ?
N6 C31 1.341(3) . ?
N6 C35 1.358(3) . ?
N7 C18 1.329(4) . ?
N7 C19 1.312(3) . ?
N8 C38 1.321(4) . ?
N8 C39 1.328(4) . ?
C1 C2 1.379(3) . ?
C1 C15 1.477(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 C4 1.390(3) . ?
C3 C16 1.481(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 C6 1.481(3) . ?
C6 C7 1.369(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(3) . ?
C16 C17 1.369(3) . ?
C16 C20 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(3) . ?
C21 C35 1.473(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(3) . ?
C23 C24 1.389(3) . ?
C23 C36 1.485(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 C26 1.474(3) . ?
C26 C27 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.367(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(3) . ?
C36 C37 1.383(3) . ?
C36 C40 1.382(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
O2 C68 1.322(19) . ?
N9 C42 1.149(4) . ?
N10 C41 1.138(4) . ?
N11 C51 1.141(4) . ?
N12 C52 1.142(4) . ?
C41 C43 1.413(4) . ?
C42 C43 1.423(5) . ?
C43 C44 1.414(4) . ?
C44 C45 1.416(4) . ?
C44 C49 1.402(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.350(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.418(4) . ?
C47 C48 1.407(4) . ?
C47 C50 1.411(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.357(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.425(4) . ?
C50 C52 1.412(4) . ?
N13 C53 1.144(3) . ?
N14 C54 1.137(3) . ?
N15 C63 1.149(3) . ?
N16 C64 1.148(3) . ?
C53 C55 1.406(4) . ?
C54 C55 1.412(4) . ?
C55 C56 1.409(3) . ?
C56 C57 1.409(3) . ?
C56 C61 1.409(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.354(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.423(3) . ?
C59 C60 1.408(3) . ?
C59 C62 1.414(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.350(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.410(3) . ?
C62 C64 1.404(4) . ?
O1 C65 1.256(10) . ?
N17 C65 1.312(7) . ?
N17 C66 1.448(6) . ?
N17 C67 1.476(6) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 77.35(7) . . ?
N1 Co1 N3 76.89(7) . . ?
N1 Co1 N5 96.40(8) . . ?
N1 Co1 N6 104.27(8) . . ?
N3 Co1 N2 154.03(7) . . ?
N4 Co1 N1 173.44(8) . . ?
N4 Co1 N2 97.35(7) . . ?
N4 Co1 N3 108.57(7) . . ?
N4 Co1 N5 79.84(8) . . ?
N4 Co1 N6 79.44(8) . . ?
N5 Co1 N2 92.46(8) . . ?
N5 Co1 N3 93.57(8) . . ?
N6 Co1 N2 90.74(8) . . ?
N6 Co1 N3 92.46(8) . . ?
N6 Co1 N5 159.28(7) . . ?
C1 N1 Co1 120.06(14) . . ?
C1 N1 C5 119.02(19) . . ?
C5 N1 Co1 120.22(15) . . ?
C11 N2 Co1 129.44(16) . . ?
C11 N2 C15 117.8(2) . . ?
C15 N2 Co1 112.17(14) . . ?
C6 N3 Co1 112.72(15) . . ?
C10 N3 Co1 129.28(17) . . ?
C10 N3 C6 117.9(2) . . ?
C21 N4 Co1 119.73(15) . . ?
C21 N4 C25 120.37(18) . . ?
C25 N4 Co1 119.23(14) . . ?
C26 N5 Co1 113.72(15) . . ?
C30 N5 Co1 128.53(18) . . ?
C30 N5 C26 117.5(2) . . ?
C31 N6 Co1 127.65(17) . . ?
C31 N6 C35 117.9(2) . . ?
C35 N6 Co1 114.49(15) . . ?
C19 N7 C18 114.7(2) . . ?
C38 N8 C39 115.4(2) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 C15 115.00(19) . . ?
C2 C1 C15 123.9(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 C16 121.4(2) . . ?
C4 C3 C16 121.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 114.05(19) . . ?
C4 C5 C6 124.5(2) . . ?
N3 C6 C5 114.7(2) . . ?
N3 C6 C7 122.0(2) . . ?
C7 C6 C5 123.3(2) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
N3 C10 C9 123.1(2) . . ?
N3 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C12 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N2 C15 C1 114.4(2) . . ?
N2 C15 C14 122.2(2) . . ?
C14 C15 C1 123.4(2) . . ?
C17 C16 C3 122.4(2) . . ?
C17 C16 C20 116.2(2) . . ?
C20 C16 C3 121.3(2) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
N7 C18 C17 124.7(3) . . ?
N7 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N7 C19 H19 117.4 . . ?
N7 C19 C20 125.1(3) . . ?
C20 C19 H19 117.4 . . ?
C16 C20 H20 120.2 . . ?
C19 C20 C16 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
N4 C21 C22 120.8(2) . . ?
N4 C21 C35 112.70(19) . . ?
C22 C21 C35 126.4(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C36 121.0(2) . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 C36 120.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
N4 C25 C24 121.0(2) . . ?
N4 C25 C26 113.07(19) . . ?
C24 C25 C26 125.8(2) . . ?
N5 C26 C25 113.8(2) . . ?
N5 C26 C27 122.2(2) . . ?
C27 C26 C25 123.9(2) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 H29 120.7 . . ?
N5 C30 C29 123.4(2) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N6 C31 H31 118.6 . . ?
N6 C31 C32 122.7(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
N6 C35 C21 113.4(2) . . ?
N6 C35 C34 122.2(2) . . ?
C34 C35 C21 124.4(2) . . ?
C37 C36 C23 122.8(2) . . ?
C40 C36 C23 120.5(2) . . ?
C40 C36 C37 116.7(2) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
N8 C38 C37 125.0(3) . . ?
N8 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
N8 C39 H39 117.8 . . ?
N8 C39 C40 124.4(3) . . ?
C40 C39 H39 117.8 . . ?
C36 C40 C39 119.4(3) . . ?
C36 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
N10 C41 C43 178.6(4) . . ?
N9 C42 C43 179.6(5) . . ?
C41 C43 C42 116.1(3) . . ?
C41 C43 C44 121.6(3) . . ?
C44 C43 C42 122.2(3) . . ?
C43 C44 C45 121.3(3) . . ?
C49 C44 C43 122.0(3) . . ?
C49 C44 C45 116.6(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 116.9(2) . . ?
C48 C47 C50 121.3(3) . . ?
C50 C47 C46 121.9(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 H49 119.0 . . ?
C48 C49 C44 122.1(3) . . ?
C48 C49 H49 119.0 . . ?
C47 C50 C51 120.7(3) . . ?
C47 C50 C52 123.4(3) . . ?
C52 C50 C51 115.7(3) . . ?
N11 C51 C50 178.9(4) . . ?
N12 C52 C50 177.8(4) . . ?
N13 C53 C55 176.7(3) . . ?
N14 C54 C55 179.2(4) . . ?
C53 C55 C54 117.1(2) . . ?
C53 C55 C56 120.3(2) . . ?
C56 C55 C54 122.3(2) . . ?
C55 C56 C57 121.9(2) . . ?
C55 C56 C61 120.7(2) . . ?
C61 C56 C57 117.3(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.1(2) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.5(2) . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 116.9(2) . . ?
C60 C59 C62 121.2(2) . . ?
C62 C59 C58 121.9(2) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.4(2) . . ?
C61 C60 H60 119.3 . . ?
C56 C61 H61 119.1 . . ?
C60 C61 C56 121.8(2) . . ?
C60 C61 H61 119.1 . . ?
C63 C62 C59 121.2(2) . . ?
C64 C62 C59 121.3(2) . . ?
C64 C62 C63 117.3(2) . . ?
N15 C63 C62 179.4(3) . . ?
N16 C64 C62 178.2(3) . . ?
C65 N17 C66 120.3(7) . . ?
C65 N17 C67 124.1(6) . . ?
C66 N17 C67 115.6(5) . . ?
O1 C65 N17 118.9(10) . . ?
O1 C65 H65 120.6 . . ?
N17 C65 H65 120.6 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
####################################################################### 
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1403750'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.09 svn.r3130 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2014/6
_chemical_name_common            Co(pyterpy)2(TCNQ)2_MeCN_MeOH
_chemical_name_systematic        
'Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane acetonitrile methanol'
_chemical_formula_moiety         'C40 H28 Co N8, 2(C12 H4 N4), C2 H3 N, C H4 O'
_chemical_formula_sum            'C67 H43 Co N17 O'
_chemical_formula_weight         1161.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.939(3)
_cell_length_b                   13.632(5)
_cell_length_c                   24.204(8)
_cell_angle_alpha                76.313(4)
_cell_angle_beta                 81.950(4)
_cell_angle_gamma                87.007(4)
_cell_volume                     2836.8(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26219
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.405
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7146
_reflns_number_total             9330
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C57(H57), C58(H58), C60(H60),
  C61(H61), C45(H45), C46(H46), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12146(4) 0.69046(3) 0.23916(2) 0.01187(12) Uani 1 1 d . . . . .
N1 N 0.1563(2) 0.75311(18) 0.16156(10) 0.0117(5) Uani 1 1 d . . . . .
N2 N 0.0217(2) 0.82348(18) 0.24233(9) 0.0130(5) Uani 1 1 d . . . . .
N3 N 0.2327(3) 0.57725(18) 0.21118(10) 0.0122(5) Uani 1 1 d . . . . .
N4 N 0.1091(2) 0.62195(18) 0.31910(10) 0.0123(5) Uani 1 1 d . . . . .
N5 N 0.3258(3) 0.74271(18) 0.26309(10) 0.0138(5) Uani 1 1 d . . . . .
N6 N -0.0958(3) 0.61713(18) 0.25462(10) 0.0132(5) Uani 1 1 d . . . . .
N7 N 0.4493(3) 1.0194(2) -0.11727(11) 0.0258(7) Uani 1 1 d . . . . .
N8 N 0.1815(3) 0.2792(2) 0.58626(10) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.2431(3) 0.7052(2) 0.12520(12) 0.0124(6) Uani 1 1 d . . . . .
C2 C 0.2917(3) 0.7549(2) 0.06888(12) 0.0126(6) Uani 1 1 d . . . . .
H2 H 0.3509 0.7198 0.0436 0.015 Uiso 1 1 calc R . . . .
C3 C 0.2530(3) 0.8558(2) 0.04986(12) 0.0130(6) Uani 1 1 d . . . . .
C4 C 0.1607(3) 0.9048(2) 0.08732(12) 0.0133(6) Uani 1 1 d . . . . .
H4 H 0.1296 0.9732 0.0747 0.016 Uiso 1 1 calc R . . . .
C5 C 0.1156(3) 0.8515(2) 0.14328(12) 0.0125(6) Uani 1 1 d . . . . .
C6 C 0.0340(3) 0.8927(2) 0.19044(12) 0.0140(7) Uani 1 1 d . . . . .
C7 C -0.0213(3) 0.9899(2) 0.18521(13) 0.0179(7) Uani 1 1 d . . . . .
H7 H -0.0122 1.0361 0.1488 0.022 Uiso 1 1 calc R . . . .
C8 C -0.0909(3) 1.0203(2) 0.23390(13) 0.0190(7) Uani 1 1 d . . . . .
H8 H -0.1280 1.0876 0.2313 0.023 Uiso 1 1 calc R . . . .
C9 C -0.1050(3) 0.9506(2) 0.28596(13) 0.0180(7) Uani 1 1 d . . . . .
H9 H -0.1539 0.9690 0.3196 0.022 Uiso 1 1 calc R . . . .
C10 C -0.0468(3) 0.8535(2) 0.28855(12) 0.0162(7) Uani 1 1 d . . . . .
H10 H -0.0559 0.8064 0.3246 0.019 Uiso 1 1 calc R . . . .
C11 C 0.2697(3) 0.4849(2) 0.24127(13) 0.0156(7) Uani 1 1 d . . . . .
H11 H 0.2301 0.4656 0.2807 0.019 Uiso 1 1 calc R . . . .
C12 C 0.3627(3) 0.4166(2) 0.21765(13) 0.0174(7) Uani 1 1 d . . . . .
H12 H 0.3863 0.3523 0.2405 0.021 Uiso 1 1 calc R . . . .
C13 C 0.4206(3) 0.4437(2) 0.16003(13) 0.0169(7) Uani 1 1 d . . . . .
H13 H 0.4861 0.3989 0.1429 0.020 Uiso 1 1 calc R . . . .
C14 C 0.3811(3) 0.5375(2) 0.12785(12) 0.0141(7) Uani 1 1 d . . . . .
H14 H 0.4181 0.5571 0.0882 0.017 Uiso 1 1 calc R . . . .
C15 C 0.2874(3) 0.6022(2) 0.15384(12) 0.0117(6) Uani 1 1 d . . . . .
C16 C 0.3184(3) 0.9128(2) -0.00811(12) 0.0145(7) Uani 1 1 d . . . . .
C17 C 0.4656(3) 0.8917(2) -0.03057(13) 0.0181(7) Uani 1 1 d . . . . .
H17 H 0.5250 0.8409 -0.0090 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5246(4) 0.9457(2) -0.08472(13) 0.0225(8) Uani 1 1 d . . . . .
H18 H 0.6245 0.9292 -0.0995 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3084(4) 1.0397(2) -0.09490(13) 0.0217(7) Uani 1 1 d . . . . .
H19 H 0.2526 1.0920 -0.1171 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2388(3) 0.9899(2) -0.04172(12) 0.0163(7) Uani 1 1 d . . . . .
H20 H 0.1385 1.0078 -0.0282 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2230(3) 0.6298(2) 0.34945(12) 0.0129(6) Uani 1 1 d . . . . .
C22 C 0.2351(3) 0.5659(2) 0.40233(12) 0.0161(7) Uani 1 1 d . . . . .
H22 H 0.3148 0.5743 0.4229 0.019 Uiso 1 1 calc R . . . .
C23 C 0.1318(3) 0.4895(2) 0.42574(12) 0.0137(7) Uani 1 1 d . . . . .
C24 C 0.0132(3) 0.4829(2) 0.39467(12) 0.0145(7) Uani 1 1 d . . . . .
H24 H -0.0609 0.4326 0.4095 0.017 Uiso 1 1 calc R . . . .
C25 C 0.0043(3) 0.5498(2) 0.34240(12) 0.0124(6) Uani 1 1 d . . . . .
C26 C -0.1182(3) 0.5518(2) 0.30663(12) 0.0152(7) Uani 1 1 d . . . . .
C27 C -0.2469(3) 0.4942(3) 0.32460(14) 0.0266(8) Uani 1 1 d . . . . .
H27 H -0.2585 0.4471 0.3607 0.032 Uiso 1 1 calc R . . . .
C28 C -0.3586(4) 0.5065(3) 0.28883(14) 0.0292(8) Uani 1 1 d . . . . .
H28 H -0.4482 0.4683 0.3002 0.035 Uiso 1 1 calc R . . . .
C29 C -0.3374(3) 0.5751(3) 0.23646(13) 0.0246(8) Uani 1 1 d . . . . .
H29 H -0.4128 0.5854 0.2115 0.029 Uiso 1 1 calc R . . . .
C30 C -0.2050(3) 0.6285(2) 0.22081(13) 0.0171(7) Uani 1 1 d . . . . .
H30 H -0.1908 0.6751 0.1846 0.021 Uiso 1 1 calc R . . . .
C31 C 0.4244(3) 0.8130(2) 0.23265(13) 0.0172(7) Uani 1 1 d . . . . .
H31 H 0.4203 0.8371 0.1927 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5318(3) 0.8517(2) 0.25748(13) 0.0230(8) Uani 1 1 d . . . . .
H32 H 0.6017 0.9000 0.2347 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5355(4) 0.8187(3) 0.31586(13) 0.0241(8) Uani 1 1 d . . . . .
H33 H 0.6070 0.8448 0.3339 0.029 Uiso 1 1 calc R . . . .
C34 C 0.4337(3) 0.7474(2) 0.34747(13) 0.0189(7) Uani 1 1 d . . . . .
H34 H 0.4333 0.7246 0.3877 0.023 Uiso 1 1 calc R . . . .
C35 C 0.3325(3) 0.7095(2) 0.32000(12) 0.0128(6) Uani 1 1 d . . . . .
C36 C 0.1486(3) 0.4161(2) 0.48082(12) 0.0140(7) Uani 1 1 d . . . . .
C37 C 0.2576(3) 0.4282(2) 0.51453(12) 0.0180(7) Uani 1 1 d . . . . .
H37 H 0.3240 0.4836 0.5023 0.022 Uiso 1 1 calc R . . . .
C38 C 0.2684(3) 0.3594(2) 0.56564(13) 0.0213(7) Uani 1 1 d . . . . .
H38 H 0.3432 0.3700 0.5878 0.026 Uiso 1 1 calc R . . . .
C39 C 0.0776(4) 0.2674(2) 0.55361(13) 0.0241(8) Uani 1 1 d . . . . .
H39 H 0.0139 0.2107 0.5668 0.029 Uiso 1 1 calc R . . . .
C40 C 0.0571(3) 0.3327(2) 0.50172(13) 0.0215(7) Uani 1 1 d . . . . .
H40 H -0.0191 0.3205 0.4806 0.026 Uiso 1 1 calc R . . . .
N13 N 0.3448(3) 0.3287(2) 0.36087(12) 0.0286(7) Uani 1 1 d . . . . .
N14 N 0.6764(3) 0.3412(2) 0.47470(12) 0.0300(7) Uani 1 1 d . . . . .
N15 N 0.0330(3) -0.2188(2) 0.59637(13) 0.0367(8) Uani 1 1 d . . . . .
N16 N 0.3774(3) -0.1876(2) 0.70149(13) 0.0359(8) Uani 1 1 d . . . . .
C53 C 0.4645(3) 0.2418(2) 0.45154(13) 0.0165(7) Uani 1 1 d . . . . .
C54 C 0.3971(3) 0.2892(2) 0.40161(14) 0.0192(7) Uani 1 1 d . . . . .
C55 C 0.5826(4) 0.2966(2) 0.46356(13) 0.0213(7) Uani 1 1 d . . . . .
C56 C 0.4120(3) 0.1518(2) 0.48979(13) 0.0164(7) Uani 1 1 d . . . . .
C57 C 0.2820(3) 0.1023(2) 0.48318(13) 0.0183(7) Uani 1 1 d . . . . .
H57 H 0.2278 0.1306 0.4519 0.022 Uiso 1 1 calc R . . . .
C58 C 0.2334(3) 0.0154(2) 0.52067(12) 0.0181(7) Uani 1 1 d . . . . .
H58 H 0.1464 -0.0159 0.5147 0.022 Uiso 1 1 calc R . . . .
C59 C 0.3095(3) -0.0301(2) 0.56865(13) 0.0180(7) Uani 1 1 d . . . . .
C60 C 0.4384(3) 0.0200(2) 0.57548(13) 0.0186(7) Uani 1 1 d . . . . .
H60 H 0.4915 -0.0077 0.6072 0.022 Uiso 1 1 calc R . . . .
C61 C 0.4881(3) 0.1067(2) 0.53781(13) 0.0178(7) Uani 1 1 d . . . . .
H61 H 0.5754 0.1377 0.5437 0.021 Uiso 1 1 calc R . . . .
C62 C 0.2607(3) -0.1207(2) 0.60770(13) 0.0188(7) Uani 1 1 d . . . . .
C63 C 0.1353(4) -0.1752(3) 0.60138(13) 0.0236(8) Uani 1 1 d . . . . .
C64 C 0.3264(4) -0.1587(2) 0.65897(14) 0.0230(8) Uani 1 1 d . . . . .
N9 N 0.6093(3) 0.7201(2) 0.10486(11) 0.0212(6) Uani 1 1 d . . . . .
N10 N 0.9463(3) 0.8572(2) -0.04250(11) 0.0230(6) Uani 1 1 d . . . . .
N11 N 1.1660(3) 0.1963(2) 0.16358(12) 0.0302(7) Uani 1 1 d . . . . .
N12 N 1.4950(3) 0.3579(2) 0.02250(11) 0.0226(6) Uani 1 1 d . . . . .
C41 C 0.8562(3) 0.7034(2) 0.03824(12) 0.0157(7) Uani 1 1 d . . . . .
C42 C 0.7185(3) 0.7138(2) 0.07401(13) 0.0163(7) Uani 1 1 d . . . . .
C43 C 0.9040(3) 0.7882(2) -0.00629(13) 0.0168(7) Uani 1 1 d . . . . .
C44 C 0.9467(3) 0.6138(2) 0.04830(12) 0.0146(7) Uani 1 1 d . . . . .
C45 C 0.9021(3) 0.5284(2) 0.09388(12) 0.0155(7) Uani 1 1 d . . . . .
H45 H 0.8089 0.5312 0.1178 0.019 Uiso 1 1 calc R . . . .
C46 C 0.9908(3) 0.4432(2) 0.10374(12) 0.0153(7) Uani 1 1 d . . . . .
H46 H 0.9581 0.3878 0.1343 0.018 Uiso 1 1 calc R . . . .
C47 C 1.1315(3) 0.4359(2) 0.06897(12) 0.0147(7) Uani 1 1 d . . . . .
C48 C 1.1751(3) 0.5212(2) 0.02350(12) 0.0148(7) Uani 1 1 d . . . . .
H48 H 1.2679 0.5185 -0.0007 0.018 Uiso 1 1 calc R . . . .
C49 C 1.0865(3) 0.6062(2) 0.01401(12) 0.0147(7) Uani 1 1 d . . . . .
H49 H 1.1194 0.6618 -0.0164 0.018 Uiso 1 1 calc R . . . .
C50 C 1.2277(3) 0.3496(2) 0.07934(12) 0.0145(7) Uani 1 1 d . . . . .
C51 C 1.1935(3) 0.2650(2) 0.12565(14) 0.0189(7) Uani 1 1 d . . . . .
C52 C 1.3748(4) 0.3517(2) 0.04763(13) 0.0160(7) Uani 1 1 d . . . . .
N17 N 1.1800(4) -0.0579(3) 0.38040(16) 0.0598(11) Uani 1 1 d . . . . .
C65 C 1.2033(4) 0.0176(3) 0.34815(17) 0.0382(10) Uani 1 1 d . . . . .
C66 C 1.2343(5) 0.1134(3) 0.30708(17) 0.0485(11) Uani 1 1 d . . . . .
H66A H 1.1977 0.1118 0.2710 0.073 Uiso 1 1 calc GR . . . .
H66B H 1.3434 0.1245 0.3001 0.073 Uiso 1 1 calc GR . . . .
H66C H 1.1826 0.1682 0.3225 0.073 Uiso 1 1 calc GR . . . .
O1 O 0.7072(4) 0.2814(3) 0.17653(13) 0.0736(10) Uani 1 1 d . . . . .
H1 H 0.6813 0.2574 0.2117 0.110 Uiso 1 1 calc GR . . . .
C67 C 0.6783(8) 0.2110(4) 0.1452(2) 0.116(3) Uani 1 1 d . . . . .
H67A H 0.6976 0.2419 0.1040 0.173 Uiso 1 1 calc GR . . . .
H67B H 0.5726 0.1906 0.1553 0.173 Uiso 1 1 calc GR . . . .
H67C H 0.7447 0.1515 0.1544 0.173 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.860(2) . ?
Co1 N2 1.992(3) . ?
Co1 N3 1.994(2) . ?
Co1 N4 1.930(2) . ?
Co1 N5 2.193(2) . ?
Co1 N6 2.175(2) . ?
N1 C1 1.353(4) . ?
N1 C5 1.357(4) . ?
N2 C6 1.375(4) . ?
N2 C10 1.339(4) . ?
N3 C11 1.347(4) . ?
N3 C15 1.373(3) . ?
N4 C21 1.358(4) . ?
N4 C25 1.359(3) . ?
N5 C31 1.345(3) . ?
N5 C35 1.353(3) . ?
N6 C26 1.355(4) . ?
N6 C30 1.340(4) . ?
N7 C18 1.337(4) . ?
N7 C19 1.341(4) . ?
N8 C38 1.331(4) . ?
N8 C39 1.339(4) . ?
C1 C2 1.390(4) . ?
C1 C15 1.472(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 C4 1.403(4) . ?
C3 C16 1.488(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.475(4) . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C16 C17 1.394(4) . ?
C16 C20 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 C35 1.482(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.401(4) . ?
C23 C36 1.487(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 C26 1.484(4) . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(4) . ?
C36 C37 1.395(4) . ?
C36 C40 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 H40 0.9500 . ?
N13 C54 1.154(4) . ?
N14 C55 1.158(4) . ?
N15 C63 1.152(4) . ?
N16 C64 1.159(4) . ?
C53 C54 1.426(4) . ?
C53 C55 1.423(4) . ?
C53 C56 1.409(4) . ?
C56 C57 1.420(4) . ?
C56 C61 1.425(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.361(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.425(4) . ?
C59 C60 1.418(4) . ?
C59 C62 1.413(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.363(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.422(4) . ?
C62 C64 1.422(5) . ?
N9 C42 1.155(4) . ?
N10 C43 1.162(4) . ?
N11 C51 1.155(4) . ?
N12 C52 1.155(4) . ?
C41 C42 1.423(4) . ?
C41 C43 1.419(4) . ?
C41 C44 1.421(4) . ?
C44 C45 1.431(4) . ?
C44 C49 1.413(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.425(4) . ?
C47 C48 1.427(4) . ?
C47 C50 1.415(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.417(4) . ?
C50 C52 1.425(4) . ?
N17 C65 1.144(5) . ?
C65 C66 1.455(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C67 1.411(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 81.23(10) . . ?
N1 Co1 N3 81.62(10) . . ?
N1 Co1 N4 173.63(10) . . ?
N1 Co1 N5 96.66(9) . . ?
N1 Co1 N6 107.50(9) . . ?
N2 Co1 N3 162.85(9) . . ?
N2 Co1 N5 89.26(9) . . ?
N2 Co1 N6 91.53(9) . . ?
N3 Co1 N5 92.66(9) . . ?
N3 Co1 N6 93.67(9) . . ?
N4 Co1 N2 102.67(10) . . ?
N4 Co1 N3 94.40(10) . . ?
N4 Co1 N5 78.49(9) . . ?
N4 Co1 N6 77.62(9) . . ?
N6 Co1 N5 155.67(9) . . ?
C1 N1 Co1 119.3(2) . . ?
C1 N1 C5 119.9(2) . . ?
C5 N1 Co1 119.96(19) . . ?
C6 N2 Co1 114.12(19) . . ?
C10 N2 Co1 127.9(2) . . ?
C10 N2 C6 117.9(3) . . ?
C11 N3 Co1 129.1(2) . . ?
C11 N3 C15 117.3(2) . . ?
C15 N3 Co1 113.49(18) . . ?
C21 N4 Co1 119.97(18) . . ?
C21 N4 C25 118.3(2) . . ?
C25 N4 Co1 120.39(18) . . ?
C31 N5 Co1 129.58(19) . . ?
C31 N5 C35 118.2(2) . . ?
C35 N5 Co1 111.15(17) . . ?
C26 N6 Co1 112.38(18) . . ?
C30 N6 Co1 129.4(2) . . ?
C30 N6 C26 118.2(2) . . ?
C18 N7 C19 116.1(3) . . ?
C38 N8 C39 115.6(3) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C15 112.3(2) . . ?
C2 C1 C15 126.3(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C16 119.9(3) . . ?
C4 C3 C16 120.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 111.7(2) . . ?
C4 C5 C6 126.8(3) . . ?
N2 C6 C5 112.7(3) . . ?
C7 C6 N2 122.0(3) . . ?
C7 C6 C5 125.2(3) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 H11 118.3 . . ?
N3 C11 C12 123.4(3) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C1 113.0(2) . . ?
N3 C15 C14 122.0(3) . . ?
C14 C15 C1 124.9(3) . . ?
C17 C16 C3 120.3(3) . . ?
C17 C16 C20 117.1(3) . . ?
C20 C16 C3 122.6(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
N7 C18 C17 123.9(3) . . ?
N7 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N7 C19 H19 117.7 . . ?
N7 C19 C20 124.5(3) . . ?
C20 C19 H19 117.7 . . ?
C16 C20 H20 120.5 . . ?
C19 C20 C16 118.9(3) . . ?
C19 C20 H20 120.5 . . ?
N4 C21 C22 121.7(3) . . ?
N4 C21 C35 114.1(2) . . ?
C22 C21 C35 124.2(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 117.3(3) . . ?
C22 C23 C36 121.4(3) . . ?
C24 C23 C36 121.3(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 122.2(3) . . ?
N4 C25 C26 113.3(2) . . ?
C24 C25 C26 124.5(3) . . ?
N6 C26 C25 114.1(2) . . ?
N6 C26 C27 122.1(3) . . ?
C27 C26 C25 123.7(3) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
N6 C30 C29 122.7(3) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N5 C31 H31 118.8 . . ?
N5 C31 C32 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
N5 C35 C21 114.2(2) . . ?
N5 C35 C34 122.1(3) . . ?
C34 C35 C21 123.7(3) . . ?
C37 C36 C23 121.3(3) . . ?
C40 C36 C23 122.3(3) . . ?
C40 C36 C37 116.4(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
N8 C38 C37 124.7(3) . . ?
N8 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
N8 C39 H39 117.9 . . ?
N8 C39 C40 124.2(3) . . ?
C40 C39 H39 117.9 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C55 C53 C54 115.3(3) . . ?
C56 C53 C54 123.6(3) . . ?
C56 C53 C55 120.9(3) . . ?
N13 C54 C53 178.7(3) . . ?
N14 C55 C53 178.2(3) . . ?
C53 C56 C57 122.5(3) . . ?
C53 C56 C61 120.6(3) . . ?
C57 C56 C61 116.9(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(3) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.8(3) . . ?
C59 C58 H58 119.1 . . ?
C60 C59 C58 116.6(3) . . ?
C62 C59 C58 122.4(3) . . ?
C62 C59 C60 121.0(3) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.8(3) . . ?
C61 C60 H60 119.1 . . ?
C56 C61 H61 119.3 . . ?
C60 C61 C56 121.5(3) . . ?
C60 C61 H61 119.3 . . ?
C59 C62 C63 122.9(3) . . ?
C59 C62 C64 121.7(3) . . ?
C64 C62 C63 115.2(3) . . ?
N15 C63 C62 179.5(4) . . ?
N16 C64 C62 177.9(4) . . ?
C43 C41 C42 117.4(3) . . ?
C43 C41 C44 120.9(3) . . ?
C44 C41 C42 121.6(3) . . ?
N9 C42 C41 177.3(3) . . ?
N10 C43 C41 178.6(3) . . ?
C41 C44 C45 121.7(3) . . ?
C49 C44 C41 121.0(3) . . ?
C49 C44 C45 117.3(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 117.2(3) . . ?
C50 C47 C46 122.3(3) . . ?
C50 C47 C48 120.5(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 119.2 . . ?
C48 C49 C44 121.6(3) . . ?
C48 C49 H49 119.2 . . ?
C47 C50 C51 122.8(3) . . ?
C47 C50 C52 119.6(3) . . ?
C51 C50 C52 117.1(3) . . ?
N11 C51 C50 179.6(4) . . ?
N12 C52 C50 176.7(3) . . ?
N17 C65 C66 179.6(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O1 H1 109.5 . . ?
O1 C67 H67A 109.5 . . ?
O1 C67 H67B 109.5 . . ?
O1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
