# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1530766'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
Poly{[octaaquabis(mu-6-aminopyridine-3-carboxylato-kN:kO)dimanganese(II)]di(mu-6-aminopyridine-3-carboxylato)}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H26 Mn2 N4 O12, 2(C6 H5 N2 O2)'
_chemical_formula_sum            'C24 H36 Mn2 N8 O16'
_chemical_formula_weight         802.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.6220(10)
_cell_length_b                   19.178(2)
_cell_length_c                   10.8460(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.040(2)
_cell_angle_gamma                90
_cell_volume                     1576.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11388
_cell_measurement_theta_min      2.027
_cell_measurement_theta_max      26.052

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            9815
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3573
_reflns_number_gt                2801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.0654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3573
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76178(5) 0.03209(2) 0.27449(3) 0.02922(13) Uani 1 1 d . . . . .
N1A N 0.4075(2) -0.11470(9) -0.17269(16) 0.0283(4) Uani 1 1 d . . . . .
C2A C 0.5258(3) -0.08994(11) -0.08048(18) 0.0270(5) Uani 1 1 d . . . . .
H2A H 0.5354 -0.0418 -0.0710 0.032 Uiso 1 1 calc R U . . .
C3A C 0.6319(3) -0.13114(11) -0.00039(19) 0.0256(5) Uani 1 1 d . . . . .
C4A C 0.6263(3) -0.20293(11) -0.02253(19) 0.0296(5) Uani 1 1 d . . . . .
H4A H 0.7015 -0.2326 0.0259 0.036 Uiso 1 1 calc R U . . .
C5A C 0.5101(3) -0.22961(11) -0.11559(19) 0.0305(5) Uani 1 1 d . . . . .
H5A H 0.5070 -0.2773 -0.1315 0.037 Uiso 1 1 calc R U . . .
C6A C 0.3958(3) -0.18427(11) -0.18651(19) 0.0274(5) Uani 1 1 d . . . . .
C7A C 0.7324(3) -0.09987(11) 0.11199(19) 0.0269(5) Uani 1 1 d . . . . .
O71A O 0.7444(2) -0.03400(7) 0.11665(14) 0.0326(4) Uani 1 1 d . . . . .
O72A O 0.7916(2) -0.13995(8) 0.19757(14) 0.0378(4) Uani 1 1 d . . . . .
N8A N 0.2716(3) -0.21044(10) -0.27023(17) 0.0372(5) Uani 1 1 d . . . . .
H8A1 H 0.2011 -0.1829 -0.3140 0.045 Uiso 1 1 calc R U . . .
H8A2 H 0.2622 -0.2548 -0.2803 0.045 Uiso 1 1 calc R U . . .
O71B O -0.0042(2) -0.37176(8) -0.04309(14) 0.0362(4) Uani 1 1 d . . . . .
O72B O 0.2177(2) -0.39917(8) 0.09794(15) 0.0402(4) Uani 1 1 d . . . . .
N1B N 0.0910(3) -0.16029(10) -0.00311(17) 0.0349(5) Uani 1 1 d . . . . .
C2B C 0.0706(3) -0.22943(11) -0.0163(2) 0.0304(5) Uani 1 1 d . . . . .
H2B H -0.0054 -0.2451 -0.0833 0.036 Uiso 1 1 calc R U . . .
C3B C 0.1528(3) -0.27913(11) 0.06086(19) 0.0274(5) Uani 1 1 d . . . . .
C4B C 0.2684(3) -0.25429(12) 0.1597(2) 0.0337(5) Uani 1 1 d . . . . .
H4B H 0.3300 -0.2857 0.2133 0.040 Uiso 1 1 calc R U . . .
C5B C 0.2919(3) -0.18433(12) 0.1783(2) 0.0353(5) Uani 1 1 d . . . . .
H5B H 0.3675 -0.1678 0.2448 0.042 Uiso 1 1 calc R U . . .
C6B C 0.1999 -0.1378 0.0951 0.032 Uani 1 1 d . . . . .
C7B C 0.1208 -0.3545 0.0379 0.029 Uani 1 1 d . . . . .
N8B N 0.2174 -0.0683 0.1107 0.046 Uani 1 1 d . . . . .
H8B1 H 0.1603 -0.0402 0.0591 0.055 Uiso 1 1 calc R U . . .
H8B2 H 0.2856 -0.0520 0.1722 0.055 Uiso 1 1 calc R U . . .
O1W O 0.8928(2) -0.05713(9) 0.38545(14) 0.0376(4) Uani 1 1 d . . . . .
O2W O 0.9983(2) 0.08107(9) 0.22027(16) 0.0445(4) Uani 1 1 d . . . . .
O3W O 0.8056(2) 0.09008(9) 0.45230(15) 0.0415(4) Uani 1 1 d . . . . .
O4W O 0.5021(2) -0.00720(8) 0.32862(14) 0.0368(4) Uani 1 1 d . . . . .
H11W H 0.8435 -0.0722 0.4475 0.055 Uiso 1 1 d . U . . .
H12W H 0.8622 -0.0863 0.3274 0.055 Uiso 1 1 d . U . . .
H21W H 1.0947 0.0921 0.2636 0.055 Uiso 1 1 d . U . . .
H22W H 0.9894 0.1091 0.1591 0.055 Uiso 1 1 d . U . . .
H31W H 0.7192 0.1004 0.4941 0.055 Uiso 1 1 d . U . . .
H32W H 0.8907 0.0826 0.5082 0.055 Uiso 1 1 d . U . . .
H41W H 0.4268 0.0212 0.3523 0.055 Uiso 1 1 d . U . . .
H42W H 0.4984 -0.0422 0.3757 0.055 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O71A 2.1230(15) . ?
Mn1 O2W 2.1684(17) . ?
Mn1 O3W 2.2209(16) . ?
Mn1 O4W 2.2525(17) . ?
Mn1 N1A 2.2569(18) 3_655 ?
Mn1 O1W 2.2628(16) . ?
N1A C6A 1.345(3) . ?
N1A C2A 1.360(3) . ?
N1A Mn1 2.2570(18) 3_655 ?
C2A C3A 1.373(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.397(3) . ?
C3A C7A 1.495(3) . ?
C4A C5A 1.370(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.402(3) . ?
C5A H5A 0.9300 . ?
C6A N8A 1.339(3) . ?
C7A O72A 1.252(2) . ?
C7A O71A 1.267(2) . ?
N8A H8A1 0.8600 . ?
N8A H8A2 0.8600 . ?
O71B C7B 1.2700(15) . ?
O72B C7B 1.2661(16) . ?
N1B C2B 1.341(3) . ?
N1B C6B 1.3500(19) . ?
C2B C3B 1.376(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.398(3) . ?
C3B C7B 1.482(2) . ?
C4B C5B 1.366(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.404(2) . ?
C5B H5B 0.9300 . ?
C6B N8B 1.3485 . ?
N8B H8B1 0.8600 . ?
N8B H8B2 0.8600 . ?
O1W H11W 0.8543 . ?
O1W H12W 0.8556 . ?
O2W H21W 0.8561 . ?
O2W H22W 0.8509 . ?
O3W H31W 0.8609 . ?
O3W H32W 0.8525 . ?
O4W H41W 0.8507 . ?
O4W H42W 0.8450 . ?

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
O71A Mn1 O2W 91.33(7) . . ?
O71A Mn1 O3W 171.95(6) . . ?
O2W Mn1 O3W 88.01(7) . . ?
O71A Mn1 O4W 91.63(6) . . ?
O2W Mn1 O4W 173.73(6) . . ?
O3W Mn1 O4W 89.83(6) . . ?
O71A Mn1 N1A 92.33(6) . 3_655 ?
O2W Mn1 N1A 90.70(7) . 3_655 ?
O3W Mn1 N1A 95.70(6) . 3_655 ?
O4W Mn1 N1A 83.66(6) . 3_655 ?
O71A Mn1 O1W 87.94(6) . . ?
O2W Mn1 O1W 97.98(6) . . ?
O3W Mn1 O1W 84.21(6) . . ?
O4W Mn1 O1W 87.65(6) . . ?
N1A Mn1 O1W 171.31(6) 3_655 . ?
C6A N1A C2A 117.37(18) . . ?
C6A N1A Mn1 127.89(15) . 3_655 ?
C2A N1A Mn1 114.54(13) . 3_655 ?
N1A C2A C3A 124.42(19) . . ?
N1A C2A H2A 117.8 . . ?
C3A C2A H2A 117.8 . . ?
C2A C3A C4A 116.9(2) . . ?
C2A C3A C7A 120.14(19) . . ?
C4A C3A C7A 122.61(19) . . ?
C5A C4A C3A 120.0(2) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.3(2) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
N8A C6A N1A 118.8(2) . . ?
N8A C6A C5A 119.60(19) . . ?
N1A C6A C5A 121.6(2) . . ?
O72A C7A O71A 124.3(2) . . ?
O72A C7A C3A 118.16(19) . . ?
O71A C7A C3A 117.44(19) . . ?
C7A O71A Mn1 128.72(14) . . ?
C6A N8A H8A1 120.0 . . ?
C6A N8A H8A2 120.0 . . ?
H8A1 N8A H8A2 120.0 . . ?
C2B N1B C6B 117.06(17) . . ?
N1B C2B C3B 125.4(2) . . ?
N1B C2B H2B 117.3 . . ?
C3B C2B H2B 117.3 . . ?
C2B C3B C4B 116.1(2) . . ?
C2B C3B C7B 121.13(17) . . ?
C4B C3B C7B 122.72(18) . . ?
C5B C4B C3B 120.7(2) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 118.73(18) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
N8B C6B N1B 117.35(8) . . ?
N8B C6B C5B 120.76(9) . . ?
N1B C6B C5B 121.89(12) . . ?
O72B C7B O71B 122.28(10) . . ?
O72B C7B C3B 119.77(11) . . ?
O71B C7B C3B 117.95(11) . . ?
C6B N8B H8B1 120.0 . . ?
C6B N8B H8B2 120.0 . . ?
H8B1 N8B H8B2 120.0 . . ?
Mn1 O1W H11W 117.9 . . ?
Mn1 O1W H12W 91.8 . . ?
H11W O1W H12W 104.5 . . ?
Mn1 O2W H21W 130.4 . . ?
Mn1 O2W H22W 119.0 . . ?
H21W O2W H22W 105.4 . . ?
Mn1 O3W H31W 121.3 . . ?
Mn1 O3W H32W 124.6 . . ?
H31W O3W H32W 103.4 . . ?
Mn1 O4W H41W 120.3 . . ?
Mn1 O4W H42W 120.6 . . ?
H41W O4W H42W 105.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O72B 0.85 2.05 2.905(2) 175.7 4_656
O1W H12W O72A 0.86 1.78 2.634(2) 174.5 .
O2W H21W O72B 0.86 1.97 2.796(2) 162.2 2_655
O2W H22W N1B 0.85 2.00 2.825(2) 164.6 3_655
O3W H31W O71B 0.86 1.85 2.694(2) 164.9 2
O3W H32W O1W 0.85 1.97 2.816(2) 170.1 3_756
O4W H41W O72B 0.85 1.99 2.831(2) 169.6 2
O4W H42W O71B 0.85 1.87 2.709(2) 170.6 4_656
N8A H8A2 O72A 0.86 2.05 2.896(3) 169.0 4
N8A H8A1 O3W 0.86 2.32 3.054(3) 142.8 3_655
N8B H8B2 O4W 0.86 2.40 3.2545(16) 173.5 .
N8B H8B1 O71A 0.86 2.55 3.1881(15) 132.2 3_655

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3


_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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1530769'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
Poly{[bis(mu-6-aminopyridine-3-carboxylato-kN:kO)cobalt(II)]hydrate}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Co N4 O4, H2 O'
_chemical_formula_sum            'C12 H12 Co N4 O5'
_chemical_formula_weight         351.19

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.181(6)
_cell_length_b                   7.8600(18)
_cell_length_c                   15.687(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.124(7)
_cell_angle_gamma                90
_cell_volume                     2873.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5844
_cell_measurement_theta_min      2.630
_cell_measurement_theta_max      23.329

_exptl_crystal_description       cubic
_exptl_crystal_colour            'bright purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            5844
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         23.331
_diffrn_reflns_theta_full        23.250
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2036
_reflns_number_gt                1400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+85.8291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2036
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36449(6) 0.04035(19) 0.15938(10) 0.0134(5) Uani 1 1 d . . . . .
N1A N 0.4140(4) -0.1681(11) 0.2292(6) 0.014(2) Uani 1 1 d . . . . .
C2A C 0.3928(4) -0.3201(12) 0.1937(8) 0.009(2) Uani 1 1 d . . . . .
H2A H 0.3587 -0.3219 0.1370 0.011 Uiso 1 1 calc R U . . .
C3A C 0.4165(4) -0.4758(13) 0.2327(7) 0.011(2) Uani 1 1 d . . . . .
C4A C 0.4686(4) -0.4717(15) 0.3183(8) 0.021(3) Uani 1 1 d . . . . .
H4A H 0.4871 -0.5723 0.3472 0.025 Uiso 1 1 calc R U . . .
C5A C 0.4922(5) -0.3139(13) 0.3592(8) 0.016(3) Uani 1 1 d . . . . .
H5A H 0.5259 -0.3098 0.4165 0.019 Uiso 1 1 calc R U . . .
C6A C 0.4649(5) -0.1617(14) 0.3136(9) 0.021(3) Uani 1 1 d . . . . .
C7A C 0.3902(5) -0.6345(14) 0.1855(8) 0.013(2) Uani 1 1 d . . . . .
O72A O 0.3421(3) -0.6396(9) 0.1169(6) 0.025(2) Uani 1 1 d . . . . .
O71A O 0.4198(3) -0.7724(9) 0.2213(5) 0.0185(19) Uani 1 1 d . . . . .
N8A N 0.4881(4) -0.0077(10) 0.3517(6) 0.014(2) Uani 1 1 d . . . . .
H8A1 H 0.4712 0.0845 0.3233 0.017 Uiso 1 1 calc R U . . .
H8A2 H 0.5197 -0.0028 0.4040 0.017 Uiso 1 1 calc R U . . .
N1B N 0.3107(3) 0.0470(11) 0.2226(6) 0.0132(19) Uani 1 1 d . . . . .
C2B C 0.3372(4) 0.0313(14) 0.3198(7) 0.016(2) Uani 1 1 d . . . . .
H2B H 0.3768 0.0166 0.3506 0.020 Uiso 1 1 calc R U . . .
C3B C 0.3095(4) 0.0359(14) 0.3742(7) 0.013(2) Uani 1 1 d . . . . .
C4B C 0.2494(5) 0.0591(16) 0.3277(8) 0.025(3) Uani 1 1 d . . . . .
H4B H 0.2289 0.0646 0.3630 0.030 Uiso 1 1 calc R U . . .
C5B C 0.2219(5) 0.0732(18) 0.2310(8) 0.033(4) Uani 1 1 d . . . . .
H5B H 0.1822 0.0858 0.1995 0.040 Uiso 1 1 calc R U . . .
C6B C 0.2531(4) 0.0688(14) 0.1779(8) 0.019(3) Uani 1 1 d . . . . .
C7B C 0.3408(4) 0.0103(12) 0.4793(8) 0.014(2) Uani 1 1 d . . . . .
O71B O 0.3129(3) 0.0284(10) 0.5274(5) 0.0212(18) Uani 1 1 d . . . . .
O72B O 0.3924(3) -0.0223(10) 0.5178(5) 0.0219(18) Uani 1 1 d . . . . .
N8B N 0.2264(4) 0.0831(12) 0.0826(7) 0.031(3) Uani 1 1 d . . . . .
H8B1 H 0.2458 0.0784 0.0508 0.037 Uiso 1 1 calc R U . . .
H8B2 H 0.1898 0.0970 0.0531 0.037 Uiso 1 1 calc R U . . .
O1W O 0.0898(5) 0.1266(14) 0.0169(8) 0.065(3) Uani 1 1 d . . . . .
H11W H 0.0654 0.1344 0.0403 0.097 Uiso 1 1 d . U . . .
H12W H 0.0975 0.2332 0.0133 0.097 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O71B 1.963(7) 6 ?
Co1 O71A 1.980(7) 1_565 ?
Co1 N1B 2.061(7) . ?
Co1 N1A 2.067(9) . ?
N1A C2A 1.328(13) . ?
N1A C6A 1.386(14) . ?
C2A C3A 1.383(14) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.412(15) . ?
C3A C7A 1.454(15) . ?
C4A C5A 1.403(15) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.410(15) . ?
C5A H5A 0.9300 . ?
C6A N8A 1.364(14) . ?
C7A O72A 1.228(12) . ?
C7A O71A 1.301(13) . ?
O71A Co1 1.980(7) 1_545 ?
N8A H8A1 0.8600 . ?
N8A H8A2 0.8600 . ?
N1B C6B 1.353(13) . ?
N1B C2B 1.363(13) . ?
C2B C3B 1.349(13) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.412(14) . ?
C3B C7B 1.483(15) . ?
C4B C5B 1.356(15) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.407(15) . ?
C5B H5B 0.9300 . ?
C6B N8B 1.335(14) . ?
C7B O72B 1.229(12) . ?
C7B O71B 1.277(12) . ?
O71B Co1 1.963(7) 6_556 ?
N8B H8B1 0.8600 . ?
N8B H8B2 0.8600 . ?
O1W H11W 0.8717 . ?
O1W H12W 0.8690 . ?

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
O71B Co1 O71A 136.0(3) 6 1_565 ?
O71B Co1 N1B 102.8(3) 6 . ?
O71A Co1 N1B 104.6(3) 1_565 . ?
O71B Co1 N1A 107.8(3) 6 . ?
O71A Co1 N1A 100.8(3) 1_565 . ?
N1B Co1 N1A 99.6(3) . . ?
C2A N1A C6A 118.0(9) . . ?
C2A N1A Co1 116.7(7) . . ?
C6A N1A Co1 125.1(7) . . ?
N1A C2A C3A 126.4(11) . . ?
N1A C2A H2A 116.8 . . ?
C3A C2A H2A 116.8 . . ?
C2A C3A C4A 116.4(10) . . ?
C2A C3A C7A 121.4(10) . . ?
C4A C3A C7A 122.2(10) . . ?
C5A C4A C3A 119.2(10) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C6A 120.2(11) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
N8A C6A N1A 119.5(9) . . ?
N8A C6A C5A 120.6(11) . . ?
N1A C6A C5A 119.8(10) . . ?
O72A C7A O71A 121.4(10) . . ?
O72A C7A C3A 122.2(10) . . ?
O71A C7A C3A 116.3(10) . . ?
C7A O71A Co1 104.4(7) . 1_545 ?
C6A N8A H8A1 120.0 . . ?
C6A N8A H8A2 120.0 . . ?
H8A1 N8A H8A2 120.0 . . ?
C6B N1B C2B 118.1(8) . . ?
C6B N1B Co1 126.8(7) . . ?
C2B N1B Co1 115.1(6) . . ?
C3B C2B N1B 123.9(9) . . ?
C3B C2B H2B 118.0 . . ?
N1B C2B H2B 118.0 . . ?
C2B C3B C4B 118.1(10) . . ?
C2B C3B C7B 121.0(9) . . ?
C4B C3B C7B 120.9(9) . . ?
C5B C4B C3B 119.1(10) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 120.4(11) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
N8B C6B N1B 118.8(9) . . ?
N8B C6B C5B 120.8(10) . . ?
N1B C6B C5B 120.4(10) . . ?
O72B C7B O71B 122.0(10) . . ?
O72B C7B C3B 120.1(9) . . ?
O71B C7B C3B 117.8(9) . . ?
C7B O71B Co1 106.8(6) . 6_556 ?
C6B N8B H8B1 120.0 . . ?
C6B N8B H8B2 120.0 . . ?
H8B1 N8B H8B2 120.0 . . ?
H11W O1W H12W 101.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H12W O72B 0.87 2.03 2.891(13) 170.9 4
N8A H8A1 O71A 0.86 1.92 2.733(11) 157.8 1_565
N8A H8A2 O72B 0.86 2.07 2.862(11) 153.7 5_656
N8B H8B2 O1W 0.86 2.42 3.256(14) 163.2 .
N8B H8B1 O71B 0.86 2.12 2.904(12) 150.5 6

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.143

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_THETM01_Compound5           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Single crystals diffract only up to relatively low angle 
irrespective of long exposure times are applied.
;
_vrf_PLAT027_Compound5           
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      23.00 Degree
RESPONSE: Single crystals diffract only up to relatively low angle 
irrespective of long exposure times are applied.
;
_vrf_PLAT341_Compound5           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0160 Ang.  
RESPONSE: ...
;
_vrf_PLAT420_Compound5           
;
PROBLEM: D-H Without Acceptor        O1W    -   H11W   ..     Please Check 
RESPONSE: ...
;
# end Validation Reply Form
_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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1530767'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
"[triaqua(6-aminopyridine-3-carboxylato-kO)bis(4,4'-bipyridine)cobalt(II)](6-aminopyridine-3-carboxylato)pentahydrate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 Co N6 O5, (C6 H5 N2 O2), 5(H2 O)'
_chemical_formula_sum            'C32 H42 Co N8 O12'
_chemical_formula_weight         789.66

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8100(8)
_cell_length_b                   14.1534(11)
_cell_length_c                   14.2636(11)
_cell_angle_alpha                73.12(3)
_cell_angle_beta                 74.15(3)
_cell_angle_gamma                86.86(3)
_cell_volume                     1822.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50562
_cell_measurement_theta_min      2.294
_cell_measurement_theta_max      29.098

_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            50562
_diffrn_reflns_av_unetI/netI     0.1727
_diffrn_reflns_av_R_equivalents  0.2171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         29.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9591
_reflns_number_gt                5096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Crystal structure contains a disordered crystallisation 6-aminopyridine-3-carboxylate 
molecule. The disorder could be correctly addressed by placing two equivalent molecules
with similar occupancies.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1072P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9591
_refine_ls_number_parameters     473
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1876
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51500(6) -0.00782(4) 0.23417(4) 0.01144(17) Uani 1 1 d . . . . .
N1A N 1.0991(4) -0.0787(3) 0.4072(3) 0.0176(8) Uani 1 1 d . . . . .
C2A C 1.0267(4) -0.1253(3) 0.5036(3) 0.0164(9) Uani 1 1 d . . . . .
C3A C 0.8784(4) -0.1396(3) 0.5301(3) 0.0175(9) Uani 1 1 d . . . . .
H3A H 0.8299 -0.1731 0.5964 0.021 Uiso 1 1 calc R U . . .
C4A C 0.8065(4) -0.1047(3) 0.4588(3) 0.0163(9) Uani 1 1 d . . . . .
H4A H 0.7083 -0.1120 0.4767 0.020 Uiso 1 1 calc R U . . .
C5A C 0.8808(4) -0.0575(3) 0.3580(3) 0.0138(9) Uani 1 1 d . . . . .
C6A C 1.0261(4) -0.0469(3) 0.3369(3) 0.0166(9) Uani 1 1 d . . . . .
H6A H 1.0765 -0.0160 0.2702 0.020 Uiso 1 1 calc R U . . .
C7A C 0.8060(4) -0.0184(3) 0.2775(3) 0.0146(9) Uani 1 1 d . . . . .
O71A O 0.6736(3) -0.0088(2) 0.3065(2) 0.0168(7) Uani 1 1 d . . . . .
O72A O 0.8767(3) 0.0012(2) 0.1848(2) 0.0180(7) Uani 1 1 d . . . . .
N8A N 1.1011(4) -0.1581(3) 0.5726(3) 0.0218(9) Uani 1 1 d . . . . .
H8A1 H 1.1916 -0.1490 0.5546 0.026 Uiso 1 1 calc R U . . .
H8A2 H 1.0582 -0.1881 0.6347 0.026 Uiso 1 1 calc R U . . .
N1B1 N 0.0363(10) -0.5102(6) 0.3300(8) 0.055(3) Uiso 0.597(9) 1 d D . P A 1
C2B1 C 0.025(2) -0.4183(8) 0.2673(9) 0.065(6) Uiso 0.597(9) 1 d D . P A 1
C3B1 C 0.0216(11) -0.4058(7) 0.1674(8) 0.048(3) Uiso 0.597(9) 1 d D . P A 1
H3B1 H 0.0189 -0.3429 0.1239 0.057 Uiso 0.597(9) 1 calc R U P A 1
C4B1 C 0.0221(11) -0.4869(6) 0.1345(8) 0.041(3) Uiso 0.597(9) 1 d D . P A 1
H4B1 H 0.0193 -0.4768 0.0677 0.050 Uiso 0.597(9) 1 calc R U P A 1
C5B1 C 0.0266(11) -0.5862(7) 0.1949(8) 0.039(3) Uiso 0.597(9) 1 d D . P A 1
C6B1 C 0.0369(13) -0.5872(8) 0.2897(10) 0.050(3) Uiso 0.597(9) 1 d D . P A 1
H6B1 H 0.0456 -0.6494 0.3326 0.060 Uiso 0.597(9) 1 calc R U P A 1
N8B1 N 0.0180(10) -0.3391(7) 0.3028(8) 0.062(3) Uiso 0.597(9) 1 d D . P A 1
H8B1 H 0.0205 -0.3468 0.3644 0.074 Uiso 0.597(9) 1 calc R U P A 1
H8B2 H 0.0111 -0.2810 0.2638 0.074 Uiso 0.597(9) 1 calc R U P A 1
N1B2 N 0.0189(18) -0.5464(9) 0.3982(12) 0.077(5) Uiso 0.403(9) 1 d D . P A 2
C2B2 C 0.017(2) -0.4472(10) 0.3492(13) 0.076(6) Uiso 0.403(9) 1 d D . P A 2
C3B2 C 0.017(4) -0.4107(15) 0.2479(14) 0.076(10) Uiso 0.403(9) 1 d D . P A 2
H3B2 H 0.0192 -0.3430 0.2169 0.091 Uiso 0.403(9) 1 calc R U P A 2
C4B2 C 0.014(2) -0.4779(11) 0.1934(17) 0.087(7) Uiso 0.403(9) 1 d D . P A 2
H4B2 H 0.0063 -0.4532 0.1273 0.104 Uiso 0.403(9) 1 calc R U P A 2
C5B2 C 0.0227(19) -0.5817(11) 0.2332(12) 0.045(4) Uiso 0.403(9) 1 d D . P A 2
C6B2 C 0.0252(18) -0.6033(11) 0.3346(12) 0.044(4) Uiso 0.403(9) 1 d D . P A 2
H6B2 H 0.0328 -0.6703 0.3651 0.053 Uiso 0.403(9) 1 calc R U P A 2
N8B2 N 0.020(2) -0.3907(12) 0.4113(15) 0.138(10) Uiso 0.403(9) 1 d D . P A 2
H8B3 H 0.0234 -0.4183 0.4729 0.166 Uiso 0.403(9) 1 calc R U P A 2
H8B4 H 0.0196 -0.3274 0.3889 0.166 Uiso 0.403(9) 1 calc R U P A 2
C7B C 0.0247(6) -0.6739(5) 0.1754(5) 0.0477(16) Uani 1 1 d . . . . .
O71B O -0.0015(4) -0.6577(4) 0.0879(4) 0.0701(15) Uani 1 1 d . . . . .
O72B O 0.0513(4) -0.7544(3) 0.2230(3) 0.0493(11) Uani 1 1 d . . . . .
N1C N 0.5187(4) 0.1513(3) 0.1913(3) 0.0162(8) Uani 1 1 d . . . . .
C2C C 0.4019(5) 0.2048(3) 0.1999(3) 0.0182(9) Uani 1 1 d . . . . .
H2C H 0.3146 0.1716 0.2211 0.022 Uiso 1 1 calc R U . . .
C3C C 0.4029(5) 0.3064(3) 0.1791(3) 0.0194(10) Uani 1 1 d . . . . .
H3C H 0.3179 0.3395 0.1866 0.023 Uiso 1 1 calc R U . . .
C4C C 0.5308(5) 0.3592(3) 0.1471(3) 0.0174(9) Uani 1 1 d . . . . .
C5C C 0.6537(5) 0.3030(3) 0.1370(3) 0.0213(10) Uani 1 1 d . . . . .
H5C H 0.7426 0.3342 0.1148 0.026 Uiso 1 1 calc R U . . .
C6C C 0.6428(5) 0.2020(3) 0.1598(3) 0.0202(10) Uani 1 1 d . . . . .
H6C H 0.7260 0.1667 0.1532 0.024 Uiso 1 1 calc R U . . .
C7C C 0.5398(5) 0.4681(3) 0.1233(3) 0.0169(9) Uani 1 1 d . . . . .
C8C C 0.4212(5) 0.5254(3) 0.1353(3) 0.0209(10) Uani 1 1 d . . . . .
H8C H 0.3312 0.4957 0.1597 0.025 Uiso 1 1 calc R U . . .
C9C C 0.4368(5) 0.6282(3) 0.1106(3) 0.0212(10) Uani 1 1 d . . . . .
H9C H 0.3554 0.6653 0.1195 0.025 Uiso 1 1 calc R U . . .
N10C N 0.5616(4) 0.6753(3) 0.0751(3) 0.0226(9) Uani 1 1 d . . . . .
C11C C 0.6753(6) 0.6200(4) 0.0624(4) 0.0367(13) Uani 1 1 d . . . . .
H11C H 0.7636 0.6522 0.0362 0.044 Uiso 1 1 calc R U . . .
C12C C 0.6718(5) 0.5188(3) 0.0852(4) 0.0338(13) Uani 1 1 d . . . . .
H12C H 0.7556 0.4843 0.0756 0.041 Uiso 1 1 calc R U . . .
N1D N 0.5130(4) -0.1690(3) 0.2794(3) 0.0162(8) Uani 1 1 d . . . . .
C2D C 0.3922(5) -0.2233(3) 0.3226(3) 0.0204(10) Uani 1 1 d . . . . .
H2D H 0.3072 -0.1903 0.3323 0.025 Uiso 1 1 calc R U . . .
C3D C 0.3865(5) -0.3249(3) 0.3534(3) 0.0216(10) Uani 1 1 d . . . . .
H3D H 0.2993 -0.3585 0.3819 0.026 Uiso 1 1 calc R U . . .
C4D C 0.5109(4) -0.3776(3) 0.3419(3) 0.0145(9) Uani 1 1 d . . . . .
C5D C 0.6363(5) -0.3214(3) 0.2988(4) 0.0222(10) Uani 1 1 d . . . . .
H5D H 0.7229 -0.3525 0.2899 0.027 Uiso 1 1 calc R U . . .
C6D C 0.6327(5) -0.2198(3) 0.2694(3) 0.0204(10) Uani 1 1 d . . . . .
H6D H 0.7185 -0.1844 0.2409 0.024 Uiso 1 1 calc R U . . .
C7D C 0.5095(5) -0.4869(3) 0.3697(3) 0.0172(9) Uani 1 1 d . . . . .
C8D C 0.3844(5) -0.5434(3) 0.4040(4) 0.0260(11) Uani 1 1 d . . . . .
H8D H 0.2974 -0.5127 0.4125 0.031 Uiso 1 1 calc R U . . .
C9D C 0.3890(6) -0.6451(3) 0.4256(4) 0.0296(12) Uani 1 1 d . . . . .
H9D H 0.3035 -0.6807 0.4485 0.036 Uiso 1 1 calc R U . . .
N10D N 0.5089(4) -0.6953(3) 0.4156(3) 0.0241(9) Uani 1 1 d . . . . .
C11D C 0.6275(6) -0.6422(4) 0.3836(4) 0.0313(12) Uani 1 1 d . . . . .
H11D H 0.7125 -0.6754 0.3755 0.038 Uiso 1 1 calc R U . . .
C12D C 0.6342(5) -0.5399(3) 0.3610(4) 0.0292(12) Uani 1 1 d . . . . .
H12D H 0.7215 -0.5069 0.3402 0.035 Uiso 1 1 calc R U . . .
O1W O 0.3703(3) -0.0072(2) 0.3688(2) 0.0155(6) Uani 1 1 d . . . . .
O2W O 0.3541(3) -0.0086(2) 0.1666(2) 0.0163(6) Uani 1 1 d . . . . .
O3W O 0.6698(3) 0.0011(2) 0.0962(2) 0.0167(6) Uani 1 1 d . . . . .
O4W O 0.3057(4) -0.1529(2) 0.0920(2) 0.0280(8) Uani 1 1 d . . . . .
O5W O 0.6743(3) -0.1358(2) 0.0002(2) 0.0192(7) Uani 1 1 d . . . . .
O6W O 0.9596(4) -0.1675(3) -0.0420(3) 0.0542(12) Uani 1 1 d . . . . .
O7W O 0.0170(4) -0.1614(3) 0.1370(3) 0.0518(11) Uani 1 1 d . . . . .
O8W O 0.5960(3) 0.1101(2) 0.4464(2) 0.0177(7) Uani 1 1 d . . . . .
H11W H 0.2831 -0.0238 0.3803 0.027 Uiso 1 1 d . U . . .
H12W H 0.3896 -0.0365 0.4251 0.027 Uiso 1 1 d . U . . .
H21W H 0.3012 -0.0437 0.1456 0.027 Uiso 1 1 d . U . . .
H22W H 0.3431 0.0516 0.1280 0.027 Uiso 1 1 d . U . . .
H32W H 0.7431 -0.0023 0.1189 0.027 Uiso 1 1 d . U . . .
H31W H 0.6786 -0.0473 0.0703 0.027 Uiso 1 1 d . U . . .
H41W H 0.2093 -0.1426 0.1099 0.027 Uiso 1 1 d . U . . .
H42W H 0.3376 -0.1178 0.0240 0.027 Uiso 1 1 d . U . . .
H51W H 0.6330 -0.1925 0.0284 0.027 Uiso 1 1 d . U . . .
H52W H 0.7613 -0.1485 -0.0198 0.027 Uiso 1 1 d . U . . .
H61W H 0.9727 -0.2145 -0.0705 0.027 Uiso 1 1 d . U . . .
H62W H 1.0100 -0.1165 -0.0947 0.027 Uiso 1 1 d . U . . .
H71W H -0.0089 -0.1049 0.1453 0.027 Uiso 1 1 d . U . . .
H72W H -0.0191 -0.1627 0.0879 0.027 Uiso 1 1 d . U . . .
H81W H 0.5827 0.1775 0.4138 0.027 Uiso 1 1 d . U . . .
H82W H 0.6006 0.0606 0.4146 0.027 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.055(3) . ?
Co1 O2W 2.063(3) . ?
Co1 O71A 2.086(3) . ?
Co1 O3W 2.107(3) . ?
Co1 N1C 2.155(3) . ?
Co1 N1D 2.183(4) . ?
N1A C6A 1.347(5) . ?
N1A C2A 1.349(5) . ?
C2A N8A 1.344(5) . ?
C2A C3A 1.410(6) . ?
C3A C4A 1.355(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.403(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.381(6) . ?
C5A C7A 1.486(6) . ?
C6A H6A 0.9300 . ?
C7A O71A 1.264(5) . ?
C7A O72A 1.270(5) . ?
N8A H8A1 0.8600 . ?
N8A H8A2 0.8600 . ?
N1B1 C2B1 1.366(9) . ?
N1B1 C6B1 1.371(8) . ?
C2B1 N8B1 1.348(9) . ?
C2B1 C3B1 1.394(9) . ?
C3B1 C4B1 1.359(8) . ?
C3B1 H3B1 0.9300 . ?
C4B1 C5B1 1.425(8) . ?
C4B1 H4B1 0.9300 . ?
C5B1 C7B 1.351(11) . ?
C5B1 C6B1 1.379(9) . ?
C6B1 H6B1 0.9300 . ?
N8B1 H8B1 0.8600 . ?
N8B1 H8B2 0.8600 . ?
N1B2 C6B2 1.365(9) . ?
N1B2 C2B2 1.376(9) . ?
C2B2 N8B2 1.362(9) . ?
C2B2 C3B2 1.385(9) . ?
C3B2 C4B2 1.398(10) . ?
C3B2 H3B2 0.9300 . ?
C4B2 C5B2 1.420(10) . ?
C4B2 H4B2 0.9300 . ?
C5B2 C6B2 1.395(10) . ?
C5B2 C7B 1.731(18) . ?
C6B2 H6B2 0.9300 . ?
N8B2 H8B3 0.8600 . ?
N8B2 H8B4 0.8600 . ?
C7B O72B 1.201(7) . ?
C7B O71B 1.296(8) . ?
N1C C2C 1.336(5) . ?
N1C C6C 1.345(5) . ?
C2C C3C 1.382(6) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.390(6) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.405(6) . ?
C4C C7C 1.481(6) . ?
C5C C6C 1.374(6) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C7C C8C 1.381(6) . ?
C7C C12C 1.406(6) . ?
C8C C9C 1.401(6) . ?
C8C H8C 0.9300 . ?
C9C N10C 1.325(6) . ?
C9C H9C 0.9300 . ?
N10C C11C 1.329(6) . ?
C11C C12C 1.375(7) . ?
C11C H11C 0.9300 . ?
C12C H12C 0.9300 . ?
N1D C6D 1.339(5) . ?
N1D C2D 1.342(5) . ?
C2D C3D 1.376(6) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.391(6) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.391(6) . ?
C4D C7D 1.481(6) . ?
C5D C6D 1.377(6) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?
C7D C8D 1.392(6) . ?
C7D C12D 1.394(6) . ?
C8D C9D 1.382(6) . ?
C8D H8D 0.9300 . ?
C9D N10D 1.336(6) . ?
C9D H9D 0.9300 . ?
N10D C11D 1.316(6) . ?
C11D C12D 1.391(7) . ?
C11D H11D 0.9300 . ?
C12D H12D 0.9300 . ?
O1W H11W 0.8576 . ?
O1W H12W 0.8563 . ?
O2W H21W 0.8978 . ?
O2W H22W 0.8900 . ?
O3W H32W 0.8589 . ?
O3W H31W 0.8580 . ?
O4W H41W 0.9250 . ?
O4W H42W 0.9259 . ?
O5W H51W 0.8537 . ?
O5W H52W 0.8494 . ?
O6W H61W 0.8622 . ?
O6W H62W 0.9225 . ?
O7W H71W 0.8580 . ?
O7W H72W 0.8717 . ?
O8W H81W 0.9520 . ?
O8W H82W 0.9319 . ?

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
O1W Co1 O2W 90.98(11) . . ?
O1W Co1 O71A 87.55(11) . . ?
O2W Co1 O71A 178.38(12) . . ?
O1W Co1 O3W 175.84(12) . . ?
O2W Co1 O3W 91.23(11) . . ?
O71A Co1 O3W 90.28(11) . . ?
O1W Co1 N1C 88.32(13) . . ?
O2W Co1 N1C 90.81(13) . . ?
O71A Co1 N1C 89.81(13) . . ?
O3W Co1 N1C 88.12(13) . . ?
O1W Co1 N1D 91.37(13) . . ?
O2W Co1 N1D 90.05(12) . . ?
O71A Co1 N1D 89.32(13) . . ?
O3W Co1 N1D 92.15(12) . . ?
N1C Co1 N1D 179.09(14) . . ?
C6A N1A C2A 118.2(4) . . ?
N8A C2A N1A 117.6(4) . . ?
N8A C2A C3A 121.5(4) . . ?
N1A C2A C3A 120.8(4) . . ?
C4A C3A C2A 120.0(4) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.7(4) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C6A C5A C4A 117.3(4) . . ?
C6A C5A C7A 121.2(4) . . ?
C4A C5A C7A 121.4(4) . . ?
N1A C6A C5A 123.8(4) . . ?
N1A C6A H6A 118.1 . . ?
C5A C6A H6A 118.1 . . ?
O71A C7A O72A 123.9(4) . . ?
O71A C7A C5A 117.1(4) . . ?
O72A C7A C5A 119.0(4) . . ?
C7A O71A Co1 131.2(3) . . ?
C2A N8A H8A1 120.0 . . ?
C2A N8A H8A2 120.0 . . ?
H8A1 N8A H8A2 120.0 . . ?
C2B1 N1B1 C6B1 115.9(9) . . ?
N8B1 C2B1 N1B1 119.4(10) . . ?
N8B1 C2B1 C3B1 120.0(9) . . ?
N1B1 C2B1 C3B1 120.6(9) . . ?
C4B1 C3B1 C2B1 119.1(10) . . ?
C4B1 C3B1 H3B1 120.5 . . ?
C2B1 C3B1 H3B1 120.5 . . ?
C3B1 C4B1 C5B1 124.9(10) . . ?
C3B1 C4B1 H4B1 117.6 . . ?
C5B1 C4B1 H4B1 117.6 . . ?
C7B C5B1 C6B1 117.7(8) . . ?
C7B C5B1 C4B1 132.5(9) . . ?
C6B1 C5B1 C4B1 109.8(10) . . ?
N1B1 C6B1 C5B1 129.6(11) . . ?
N1B1 C6B1 H6B1 115.2 . . ?
C5B1 C6B1 H6B1 115.2 . . ?
C2B1 N8B1 H8B1 120.0 . . ?
C2B1 N8B1 H8B2 120.0 . . ?
H8B1 N8B1 H8B2 120.0 . . ?
C6B2 N1B2 C2B2 112.0(14) . . ?
N8B2 C2B2 N1B2 111.7(9) . . ?
N8B2 C2B2 C3B2 124.9(11) . . ?
N1B2 C2B2 C3B2 123.3(14) . . ?
C2B2 C3B2 C4B2 118.5(18) . . ?
C2B2 C3B2 H3B2 120.8 . . ?
C4B2 C3B2 H3B2 120.8 . . ?
C3B2 C4B2 C5B2 124(2) . . ?
C3B2 C4B2 H4B2 118.1 . . ?
C5B2 C4B2 H4B2 118.1 . . ?
C6B2 C5B2 C4B2 108.8(16) . . ?
C6B2 C5B2 C7B 121.7(11) . . ?
C4B2 C5B2 C7B 129.5(13) . . ?
N1B2 C6B2 C5B2 133.3(16) . . ?
N1B2 C6B2 H6B2 113.4 . . ?
C5B2 C6B2 H6B2 113.4 . . ?
C2B2 N8B2 H8B3 120.0 . . ?
C2B2 N8B2 H8B4 120.0 . . ?
H8B3 N8B2 H8B4 120.0 . . ?
O72B C7B O71B 122.5(7) . . ?
O72B C7B C5B1 129.4(7) . . ?
O71B C7B C5B1 108.0(7) . . ?
O72B C7B C5B2 114.8(7) . . ?
O71B C7B C5B2 122.7(7) . . ?
C2C N1C C6C 116.2(4) . . ?
C2C N1C Co1 123.4(3) . . ?
C6C N1C Co1 120.2(3) . . ?
N1C C2C C3C 123.9(4) . . ?
N1C C2C H2C 118.0 . . ?
C3C C2C H2C 118.0 . . ?
C2C C3C C4C 120.1(4) . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C C5C 115.9(4) . . ?
C3C C4C C7C 123.0(4) . . ?
C5C C4C C7C 121.1(4) . . ?
C6C C5C C4C 120.1(4) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
N1C C6C C5C 123.7(4) . . ?
N1C C6C H6C 118.1 . . ?
C5C C6C H6C 118.1 . . ?
C8C C7C C12C 116.5(4) . . ?
C8C C7C C4C 122.6(4) . . ?
C12C C7C C4C 120.9(4) . . ?
C7C C8C C9C 119.9(4) . . ?
C7C C8C H8C 120.1 . . ?
C9C C8C H8C 120.1 . . ?
N10C C9C C8C 123.3(4) . . ?
N10C C9C H9C 118.4 . . ?
C8C C9C H9C 118.4 . . ?
C9C N10C C11C 116.6(4) . . ?
N10C C11C C12C 124.7(5) . . ?
N10C C11C H11C 117.6 . . ?
C12C C11C H11C 117.6 . . ?
C11C C12C C7C 119.0(5) . . ?
C11C C12C H12C 120.5 . . ?
C7C C12C H12C 120.5 . . ?
C6D N1D C2D 115.8(4) . . ?
C6D N1D Co1 121.9(3) . . ?
C2D N1D Co1 122.2(3) . . ?
N1D C2D C3D 124.0(4) . . ?
N1D C2D H2D 118.0 . . ?
C3D C2D H2D 118.0 . . ?
C2D C3D C4D 120.1(4) . . ?
C2D C3D H3D 119.9 . . ?
C4D C3D H3D 119.9 . . ?
C5D C4D C3D 116.0(4) . . ?
C5D C4D C7D 122.1(4) . . ?
C3D C4D C7D 121.9(4) . . ?
C6D C5D C4D 120.3(4) . . ?
C6D C5D H5D 119.9 . . ?
C4D C5D H5D 119.9 . . ?
N1D C6D C5D 123.8(4) . . ?
N1D C6D H6D 118.1 . . ?
C5D C6D H6D 118.1 . . ?
C8D C7D C12D 115.6(4) . . ?
C8D C7D C4D 122.5(4) . . ?
C12D C7D C4D 122.0(4) . . ?
C9D C8D C7D 120.2(5) . . ?
C9D C8D H8D 119.9 . . ?
C7D C8D H8D 119.9 . . ?
N10D C9D C8D 123.9(5) . . ?
N10D C9D H9D 118.1 . . ?
C8D C9D H9D 118.1 . . ?
C11D N10D C9D 116.2(4) . . ?
N10D C11D C12D 124.3(5) . . ?
N10D C11D H11D 117.8 . . ?
C12D C11D H11D 117.8 . . ?
C11D C12D C7D 119.8(4) . . ?
C11D C12D H12D 120.1 . . ?
C7D C12D H12D 120.1 . . ?
Co1 O1W H11W 120.8 . . ?
Co1 O1W H12W 119.2 . . ?
H11W O1W H12W 103.4 . . ?
Co1 O2W H21W 147.5 . . ?
Co1 O2W H22W 110.7 . . ?
H21W O2W H22W 99.4 . . ?
Co1 O3W H32W 97.5 . . ?
Co1 O3W H31W 119.6 . . ?
H32W O3W H31W 103.8 . . ?
H41W O4W H42W 105.3 . . ?
H51W O5W H52W 104.3 . . ?
H61W O6W H62W 100.5 . . ?
H71W O7W H72W 101.6 . . ?
H81W O8W H82W 122.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W N1A 0.86 1.90 2.753(4) 172.0 1_455
O1W H12W O8W 0.86 1.87 2.715(4) 171.0 2_656
O2W H21W O4W 0.90 1.91 2.678(4) 143.0 .
O2W H22W O5W 0.89 1.92 2.719(4) 149.1 2_655
O3W H31W O5W 0.86 1.82 2.671(4) 168.5 .
O3W H32W O72A 0.86 1.82 2.668(4) 168.9 .
O4W H41W O7W 0.93 1.84 2.729(5) 161.1 .
O4W H42W O3W 0.93 2.02 2.870(4) 151.8 2_655
O5W H51W N10C 0.85 1.90 2.744(5) 171.3 1_545
O5W H52W O6W 0.85 1.90 2.738(5) 168.1 .
O6W H61W O71B 0.86 1.89 2.721(7) 160.5 2_645
O6W H62W O72A 0.92 1.94 2.848(5) 169.0 2_755
O7W H71W O72A 0.86 1.95 2.776(5) 162.2 1_455
O7W H72W O6W 0.87 1.94 2.785(7) 162.9 1_455
O8W H81W N10D 0.95 1.91 2.785(5) 152.1 1_565
O8W H82W O71A 0.93 2.01 2.894(4) 156.8 .

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_RINTA01_Compound2           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Single crystals grow as part of crystalline aggregates in addition
to the fact that crystal structure contains a severely disordered molecule.
;
_vrf_PLAT020_Compound2           
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.217 Report
RESPONSE: Single crystals grow as part of crystalline aggregates in addition
to the fact that crystal structure contains a severely disordered molecule.
;
_vrf_PLAT201_Compound2           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: The non-bonded 6-aminopyridine-3-carboxylate molecule is severely
disordered into two almost equivalent dispositions owing to its freedom to move
along the voids. All atoms implied in the disorder could not be anisotropically
refined.
;
_vrf_PLAT417_Compound2           
;
PROBLEM: Short Inter D-H..H-D       H21W   ..  H41W    ..       1.96 Ang.  
RESPONSE: Hydrogen atoms belonging to the water molecules have been placed in
agreement to a coherent hydrogen bonding scheme.
;
# end Validation Reply Form
_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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1530768'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
Poly{[triaqua(mu-6-aminopyridine-3-carboxylato-kN:kO)(6-aminopyridine-3-carboxylato-kO')cobalt(II)]dihydrate}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Co N4 O7, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Co N4 O9'
_chemical_formula_weight         423.25

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.8950(5)
_cell_length_b                   7.3902(2)
_cell_length_c                   18.7683(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1649.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11388
_cell_measurement_theta_min      2.027
_cell_measurement_theta_max      26.052

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            11388
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         26.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3244
_reflns_number_gt                2948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3244
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.25092(5) 0.37074(6) -0.90836(2) 0.00888(14) Uani 1 1 d . . . . .
N1A N 1.2660(3) 0.3662(4) -1.02221(13) 0.0089(7) Uani 1 1 d . . . . .
C2A C 1.3692(3) 0.3168(5) -1.04573(19) 0.0093(8) Uani 1 1 d . . . . .
H2A H 1.4187 0.2670 -1.0127 0.011 Uiso 1 1 calc R U . . .
C3A C 1.4063(3) 0.3349(5) -1.11501(17) 0.0098(8) Uani 1 1 d . . . . .
C5A C 1.2247(3) 0.4548(5) -1.14283(17) 0.0120(9) Uani 1 1 d . . . . .
H5A H 1.1736 0.5011 -1.1756 0.014 Uiso 1 1 calc R U . . .
C6A C 1.1924(3) 0.4312(5) -1.07087(18) 0.0098(8) Uani 1 1 d . . . . .
C7A C 1.0220(4) 0.2199(5) -0.86429(18) 0.0114(8) Uani 1 1 d . . . . .
O71A O 1.0801(2) 0.3081(3) -0.90954(12) 0.0117(6) Uani 1 1 d . . . . .
N8A N 1.0883(3) 0.4737(4) -1.04937(15) 0.0135(8) Uani 1 1 d . . . . .
H8A1 H 1.0695 0.4595 -1.0055 0.016 Uiso 1 1 calc R U . . .
H8A2 H 1.0403 0.5153 -1.0795 0.016 Uiso 1 1 calc R U . . .
N1B N 1.7245(3) 0.6200(4) -0.97081(15) 0.0116(8) Uani 1 1 d . . . . .
C2B C 1.6268(4) 0.5509(5) -0.94706(18) 0.0123(9) Uani 1 1 d . . . . .
H2B H 1.5679 0.5413 -0.9795 0.015 Uiso 1 1 calc R U . . .
C3B C 1.6073(4) 0.4928(5) -0.87791(18) 0.0113(9) Uani 1 1 d . . . . .
C4B C 1.6983(4) 0.5058(5) -0.83036(18) 0.0117(9) Uani 1 1 d . . . . .
H4B H 1.6903 0.4661 -0.7836 0.014 Uiso 1 1 calc R U . . .
C5B C 1.7978(4) 0.5760(5) -0.85242(18) 0.0140(9) Uani 1 1 d . . . . .
H5B H 1.8580 0.5842 -0.8210 0.017 Uiso 1 1 calc R U . . .
C6B C 1.8091(4) 0.6368(5) -0.92384(18) 0.0125(8) Uani 1 1 d . . . . .
C7B C 1.4943(4) 0.4245(5) -0.85708(18) 0.0127(9) Uani 1 1 d . . . . .
O71B O 1.4166(2) 0.4516(4) -0.90267(11) 0.0136(6) Uani 1 1 d . . . . .
O72B O 1.4799(2) 0.3480(4) -0.79793(12) 0.0161(6) Uani 1 1 d . . . . .
N8B N 1.9070(3) 0.7078(4) -0.94780(16) 0.0156(8) Uani 1 1 d . . . . .
H8B1 H 1.9132 0.7402 -0.9916 0.019 Uiso 1 1 calc R U . . .
H8B2 H 1.9629 0.7205 -0.9192 0.019 Uiso 1 1 calc R U . . .
O1W O 1.2907(3) 0.0930(3) -0.90657(12) 0.0184(7) Uani 1 1 d . . . . .
O2W O 1.2515(2) 0.3673(3) -0.79684(11) 0.0130(6) Uani 1 1 d . . . . .
O3W O 1.2144(2) 0.6492(3) -0.90634(12) 0.0155(6) Uani 1 1 d . . . . .
O4W O 1.0578(2) 0.7982(4) -0.81834(12) 0.0148(7) Uani 1 1 d . . . . .
O5W O 1.4254(2) 0.8539(4) -0.83707(12) 0.0175(7) Uani 1 1 d . . . . .
C4A C 1.3299(4) 0.4101(5) -1.16419(17) 0.0102(8) Uani 1 1 d . . . . .
H4A H 1.3516 0.4291 -1.2112 0.012 Uiso 1 1 calc R U . . .
O72A O 1.0573(2) 0.1765(3) -0.80273(11) 0.0122(6) Uani 1 1 d . . . . .
H11W H 1.3271 0.0305 -0.8763 0.018 Uiso 1 1 d . U . . .
H12W H 1.2798 0.0211 -0.9413 0.018 Uiso 1 1 d . U . . .
H21W H 1.3171 0.3329 -0.7851 0.018 Uiso 1 1 d . U . . .
H22W H 1.2090 0.2793 -0.7850 0.018 Uiso 1 1 d . U . . .
H31W H 1.2032 0.7047 -0.9453 0.018 Uiso 1 1 d . U . . .
H32W H 1.1696 0.6996 -0.8769 0.018 Uiso 1 1 d . U . . .
H41W H 1.0680 0.9107 -0.8109 0.018 Uiso 1 1 d . U . . .
H42W H 1.0269 0.7602 -0.7803 0.018 Uiso 1 1 d . U . . .
H51W H 1.4476 0.8417 -0.7943 0.018 Uiso 1 1 d . U . . .
H52W H 1.3904 0.7560 -0.8461 0.018 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O71B 2.062(3) . ?
Co1 O71A 2.084(3) . ?
Co1 O2W 2.093(2) . ?
Co1 O3W 2.104(3) . ?
Co1 O1W 2.107(3) . ?
Co1 N1A 2.145(3) . ?
N1A C6A 1.354(5) . ?
N1A C2A 1.354(5) . ?
C2A C3A 1.380(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.410(5) . ?
C3A C7A 1.487(6) 3_553 ?
C5A C4A 1.354(6) . ?
C5A C6A 1.415(5) . ?
C5A H5A 0.9300 . ?
C6A N8A 1.340(5) . ?
C7A O72A 1.270(4) . ?
C7A O71A 1.274(4) . ?
C7A C3A 1.486(6) 3_453 ?
N8A H8A1 0.8600 . ?
N8A H8A2 0.8600 . ?
N1B C6B 1.343(5) . ?
N1B C2B 1.346(5) . ?
C2B C3B 1.386(5) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.406(5) . ?
C3B C7B 1.489(6) . ?
C4B C5B 1.356(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.420(5) . ?
C5B H5B 0.9300 . ?
C6B N8B 1.354(5) . ?
C7B O72B 1.257(4) . ?
C7B O71B 1.275(4) . ?
N8B H8B1 0.8600 . ?
N8B H8B2 0.8600 . ?
O1W H11W 0.8508 . ?
O1W H12W 0.8506 . ?
O2W H21W 0.8501 . ?
O2W H22W 0.8524 . ?
O3W H31W 0.8488 . ?
O3W H32W 0.8536 . ?
O4W H41W 0.8522 . ?
O4W H42W 0.8515 . ?
O5W H51W 0.8497 . ?
O5W H52W 0.8520 . ?
C4A H4A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O71B Co1 O71A 175.33(10) . . ?
O71B Co1 O2W 87.07(10) . . ?
O71A Co1 O2W 90.62(10) . . ?
O71B Co1 O3W 85.00(11) . . ?
O71A Co1 O3W 90.93(11) . . ?
O2W Co1 O3W 89.69(9) . . ?
O71B Co1 O1W 93.82(11) . . ?
O71A Co1 O1W 90.16(11) . . ?
O2W Co1 O1W 88.37(9) . . ?
O3W Co1 O1W 177.78(10) . . ?
O71B Co1 N1A 88.62(11) . . ?
O71A Co1 N1A 93.89(11) . . ?
O2W Co1 N1A 174.76(12) . . ?
O3W Co1 N1A 92.90(10) . . ?
O1W Co1 N1A 88.96(10) . . ?
C6A N1A C2A 117.5(3) . . ?
C6A N1A Co1 127.8(3) . . ?
C2A N1A Co1 113.9(2) . . ?
N1A C2A C3A 124.8(4) . . ?
N1A C2A H2A 117.6 . . ?
C3A C2A H2A 117.6 . . ?
C2A C3A C4A 116.7(4) . . ?
C2A C3A C7A 121.1(3) . 3_553 ?
C4A C3A C7A 122.2(3) . 3_553 ?
C4A C5A C6A 120.2(4) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
N8A C6A N1A 118.6(3) . . ?
N8A C6A C5A 120.6(3) . . ?
N1A C6A C5A 120.8(4) . . ?
O72A C7A O71A 123.8(4) . . ?
O72A C7A C3A 118.3(3) . 3_453 ?
O71A C7A C3A 117.9(3) . 3_453 ?
C7A O71A Co1 129.4(2) . . ?
C6A N8A H8A1 120.0 . . ?
C6A N8A H8A2 120.0 . . ?
H8A1 N8A H8A2 120.0 . . ?
C6B N1B C2B 117.7(3) . . ?
N1B C2B C3B 124.9(4) . . ?
N1B C2B H2B 117.6 . . ?
C3B C2B H2B 117.6 . . ?
C2B C3B C4B 116.4(4) . . ?
C2B C3B C7B 120.1(4) . . ?
C4B C3B C7B 123.5(3) . . ?
C5B C4B C3B 120.3(3) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 119.5(4) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B H5B 120.3 . . ?
N1B C6B N8B 117.5(3) . . ?
N1B C6B C5B 121.3(4) . . ?
N8B C6B C5B 121.2(4) . . ?
O72B C7B O71B 124.4(4) . . ?
O72B C7B C3B 120.4(4) . . ?
O71B C7B C3B 115.1(3) . . ?
C7B O71B Co1 133.0(2) . . ?
C6B N8B H8B1 120.0 . . ?
C6B N8B H8B2 120.0 . . ?
H8B1 N8B H8B2 120.0 . . ?
Co1 O1W H11W 130.8 . . ?
Co1 O1W H12W 124.2 . . ?
H11W O1W H12W 104.5 . . ?
Co1 O2W H21W 105.4 . . ?
Co1 O2W H22W 105.6 . . ?
H21W O2W H22W 104.4 . . ?
Co1 O3W H31W 119.3 . . ?
Co1 O3W H32W 124.6 . . ?
H31W O3W H32W 104.4 . . ?
H41W O4W H42W 104.3 . . ?
H51W O5W H52W 104.4 . . ?
C5A C4A C3A 119.9(3) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O5W 0.85 1.90 2.719(4) 160.8 1_545
O1W H12W N1B 0.85 2.06 2.897(4) 168.1 3_453
O2W H21W O72B 0.85 1.95 2.721(4) 149.5 .
O2W H22W O72A 0.85 1.99 2.708(4) 141.8 .
O3W H31W N1B 0.85 2.05 2.870(4) 161.0 3_463
O3W H32W O4W 0.85 1.87 2.723(4) 173.4 .
O4W H41W O72A 0.85 1.97 2.811(4) 167.0 1_565
O4W H42W O72A 0.85 1.95 2.801(3) 174.7 4_753
O5W H51W O72B 0.85 1.93 2.773(4) 168.8 4_853
O5W H52W O71B 0.85 2.51 3.220(4) 141.7 .
O5W H52W O3W 0.85 2.51 3.206(4) 140.0 .
N8A H8A1 O71A 0.86 2.12 2.897(4) 149.4 .
N8A H8A2 O5W 0.86 2.29 3.149(4) 174.4 3_463
N8B H8B2 O4W 0.86 2.28 3.093(4) 158.4 1_655

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3


_exptl_crystal_preparation       ', Magnetic properties'
