# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1039506'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_chemical_name_common            'Co Compound'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H96.8 Cl2 Co2 N12 O22.4'
_chemical_formula_weight         1388.06

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   19.8876(13)
_cell_length_b                   9.0457(5)
_cell_length_c                   18.9565(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.766(5)
_cell_angle_gamma                90.00
_cell_volume                     3281.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.74

_exptl_crystal_description       'Square Shaped'
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1465
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29880
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.74
_reflns_number_total             4251
_reflns_number_gt                2966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0992P)²+5.7990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4251
_refine_ls_number_parameters     226
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.5551(3) 0.0783(9) 0.7081(3) 0.170(3) Uani 1 1 d . . .
H6A H 0.5634 -0.0140 0.7105 0.254 Uiso 1 1 d R . .
H6B H 0.5251 0.0982 0.7311 0.254 Uiso 1 1 d R . .
O2 O 0.4241(4) 0.3979(7) 0.2761(4) 0.106(2) Uani 0.65 1 d PD A 1
H2 H 0.4527 0.3554 0.3092 0.159 Uiso 0.65 1 d PR A 1
O4 O 0.6806(4) -0.1933(8) 0.7473(4) 0.143(2) Uani 0.85 1 d P . .
Cl Cl 0.7030(6) 0.1333(11) 0.8048(6) 0.0596(11) Uani 0.50 1 d P B 1
Co1 Co 0.2500 0.7500 0.5000 0.0426(2) Uani 1 2 d S . .
O1 O 0.32853(12) 0.6272(3) 0.53814(13) 0.0474(6) Uani 1 1 d . . .
N3 N 0.44000(16) 0.3537(3) 0.49721(19) 0.0563(8) Uani 1 1 d . . .
H3 H 0.4666 0.2836 0.5196 0.068 Uiso 0.50 1 calc PR C 1
C3 C 0.36209(17) 0.5531(4) 0.49924(19) 0.0455(7) Uani 1 1 d . . .
N1 N 0.28472(16) 0.7978(3) 0.41704(17) 0.0490(7) Uani 1 1 d . . .
C2 C 0.40690(17) 0.4358(4) 0.5348(2) 0.0478(8) Uani 1 1 d . . .
N2 N 0.30353(16) 0.9266(3) 0.55258(18) 0.0535(7) Uani 1 1 d . . .
H2A H 0.2844 0.9436 0.5903 0.064 Uiso 1 1 calc R . .
C4 C 0.35918(17) 0.5819(4) 0.4253(2) 0.0480(8) Uani 1 1 d . . .
O5 O 0.52316(16) 0.1074(4) 0.5555(2) 0.0776(9) Uani 1 1 d . . .
H5A H 0.4919 0.0418 0.5528 0.116 Uiso 0.50 1 d PR D -1
H5B H 0.5413 0.1300 0.6001 0.116 Uiso 1 1 d R . .
H5C H 0.4986 0.1836 0.5401 0.116 Uiso 0.50 1 d PR D 2
H12 H 0.337(2) 0.757(4) 0.350(2) 0.049(11) Uiso 1 1 d . . .
C12 C 0.3258(2) 0.7173(4) 0.3918(2) 0.0509(8) Uani 1 1 d . . .
C5 C 0.3952(2) 0.4895(4) 0.3874(2) 0.0554(9) Uani 1 1 d . A .
C1 C 0.4165(2) 0.4053(5) 0.6146(2) 0.0618(10) Uani 1 1 d . . .
H1A H 0.3893 0.4741 0.6340 0.093 Uiso 1 1 d R . .
H1B H 0.4014 0.3064 0.6205 0.093 Uiso 1 1 d R . .
H1C H 0.4649 0.4156 0.6405 0.093 Uiso 1 1 d R . .
C9 C 0.2925(2) 1.0691(4) 0.5101(2) 0.0617(10) Uani 1 1 d . . .
H9A H 0.3212 1.1451 0.5398 0.074 Uiso 1 1 calc R . .
H9B H 0.2441 1.0986 0.5015 0.074 Uiso 1 1 calc R . .
C11 C 0.2689(2) 0.9476(4) 0.3843(2) 0.0574(9) Uani 1 1 d . . .
H11A H 0.2193 0.9676 0.3743 0.069 Uiso 1 1 calc R . .
H11B H 0.2814 0.9524 0.3383 0.069 Uiso 1 1 calc R . .
C6 C 0.4339(2) 0.3752(5) 0.4255(2) 0.0592(9) Uani 1 1 d . . .
H6 H 0.4565 0.3110 0.4012 0.071 Uiso 1 1 calc R . .
C10 C 0.3098(2) 1.0611(4) 0.4368(3) 0.0659(11) Uani 1 1 d . . .
H10A H 0.3015 1.1575 0.4137 0.079 Uiso 1 1 calc R . .
H10B H 0.3592 1.0395 0.4459 0.079 Uiso 1 1 calc R . .
C7 C 0.3911(3) 0.5123(6) 0.3071(3) 0.0787(13) Uani 1 1 d D . .
H7AA H 0.3424 0.5184 0.2795 0.094 Uiso 0.65 1 calc PR A 1
H7AB H 0.4129 0.6060 0.3017 0.094 Uiso 0.65 1 calc PR A 1
H7CE H 0.4203 0.5954 0.3019 0.094 Uiso 0.20 1 calc PR A 3
H7CF H 0.4084 0.4249 0.2880 0.094 Uiso 0.20 1 calc PR A 3
H7BC H 0.3626 0.5975 0.2873 0.094 Uiso 0.15 1 calc PR A 2
H7BD H 0.4373 0.5249 0.2999 0.094 Uiso 0.15 1 calc PR A 2
C8 C 0.3778(2) 0.9017(6) 0.5886(3) 0.0766(13) Uani 1 1 d . . .
H8A H 0.3833 0.8103 0.6153 0.115 Uiso 1 1 calc R . .
H8B H 0.3955 0.9816 0.6218 0.115 Uiso 1 1 calc R . .
H8C H 0.4033 0.8970 0.5523 0.115 Uiso 1 1 calc R . .
O12 O 0.7129(15) 0.159(3) 0.8029(15) 0.062(6) Uani 0.50 1 d P E 2
H12A H 0.6694 0.1719 0.7842 0.093 Uiso 0.50 1 d PR E 2
H12B H 0.7237 0.0706 0.7964 0.093 Uiso 0.50 1 d PR E 2
O0AA O 0.3220(7) 0.539(2) 0.2672(9) 0.081(5) Uiso 0.20 1 d PD A 3
H0AA H 0.2960 0.4787 0.2784 0.121 Uiso 0.20 1 d PR A 3
O3 O 0.3582(13) 0.374(2) 0.2732(13) 0.087(6) Uiso 0.15 1 d PD . 2
O7 O 0.4801(11) 0.228(2) 0.2677(17) 0.139(9) Uani 0.25 1 d P . 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
O6 H6A 0.8498 . ?
O6 H6B 0.8498 . ?
O2 C7 1.434(7) . ?
O2 H2 0.8200 . ?
O4 O3 1.803(18) 5_656 ?
Cl H12A 0.7609 . ?
Cl H12B 0.7435 . ?
Co1 O1 1.893(2) . ?
Co1 O1 1.893(2) 7_566 ?
Co1 N1 1.931(3) . ?
Co1 N1 1.931(3) 7_566 ?
Co1 N2 2.025(3) 7_566 ?
Co1 N2 2.025(3) . ?
O1 C3 1.306(4) . ?
N3 C2 1.321(5) . ?
N3 C6 1.345(5) . ?
N3 H3 0.8600 . ?
C3 C4 1.411(5) . ?
C3 C2 1.431(5) . ?
N1 C12 1.281(5) . ?
N1 C11 1.488(5) . ?
C2 C1 1.500(5) . ?
N2 C8 1.467(5) . ?
N2 C9 1.504(5) . ?
N2 H2A 0.9100 . ?
C4 C5 1.416(5) . ?
C4 C12 1.454(5) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8499 . ?
O5 H5C 0.8501 . ?
C12 H12 0.94(4) . ?
C5 C6 1.372(6) . ?
C5 C7 1.517(6) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.521(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C10 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 O0AA 1.398(13) . ?
C7 O3 1.477(16) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7CE 0.9700 . ?
C7 H7CF 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O12 H12A 0.8495 . ?
O12 H12B 0.8496 . ?
O0AA H0AA 0.8201 . ?
O3 O4 1.803(18) 5_656 ?
O7 O7 1.17(5) 2_655 ?

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
H6A O6 H6B 109.5 . . ?
C7 O2 H2 109.0 . . ?
H12A Cl H12B 134.6 . . ?
O1 Co1 O1 180.000(1) . 7_566 ?
O1 Co1 N1 90.12(11) . . ?
O1 Co1 N1 89.88(11) 7_566 . ?
O1 Co1 N1 89.88(11) . 7_566 ?
O1 Co1 N1 90.12(11) 7_566 7_566 ?
N1 Co1 N1 180.000(1) . 7_566 ?
O1 Co1 N2 89.65(11) . 7_566 ?
O1 Co1 N2 90.35(11) 7_566 7_566 ?
N1 Co1 N2 91.86(13) . 7_566 ?
N1 Co1 N2 88.14(13) 7_566 7_566 ?
O1 Co1 N2 90.35(11) . . ?
O1 Co1 N2 89.65(11) 7_566 . ?
N1 Co1 N2 88.14(13) . . ?
N1 Co1 N2 91.86(13) 7_566 . ?
N2 Co1 N2 180.00(10) 7_566 . ?
C3 O1 Co1 125.5(2) . . ?
C2 N3 C6 122.8(3) . . ?
C2 N3 H3 118.6 . . ?
C6 N3 H3 118.6 . . ?
O1 C3 C4 125.2(3) . . ?
O1 C3 C2 117.6(3) . . ?
C4 C3 C2 117.2(3) . . ?
C12 N1 C11 116.5(3) . . ?
C12 N1 Co1 125.6(3) . . ?
C11 N1 Co1 117.5(2) . . ?
N3 C2 C3 120.1(3) . . ?
N3 C2 C1 119.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C8 N2 C9 111.3(3) . . ?
C8 N2 Co1 115.9(3) . . ?
C9 N2 Co1 115.6(2) . . ?
C8 N2 H2A 104.1 . . ?
C9 N2 H2A 104.1 . . ?
Co1 N2 H2A 104.1 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C12 118.7(3) . . ?
C5 C4 C12 120.6(3) . . ?
H5A O5 H5B 109.5 . . ?
H5A O5 H5C 101.7 . . ?
H5B O5 H5C 101.3 . . ?
N1 C12 C4 125.3(4) . . ?
N1 C12 H12 114(2) . . ?
C4 C12 H12 120(2) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C7 120.0(4) . . ?
C4 C5 C7 122.2(4) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C9 C10 114.3(3) . . ?
N2 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C11 C10 109.2(3) . . ?
N1 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N3 C6 C5 121.6(4) . . ?
N3 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C11 C10 C9 114.9(3) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O0AA C7 O2 113.3(9) . . ?
O0AA C7 O3 70.0(13) . . ?
O2 C7 O3 53.6(10) . . ?
O0AA C7 C5 110.1(8) . . ?
O2 C7 C5 114.1(5) . . ?
O3 C7 C5 102.6(11) . . ?
O0AA C7 H7AA 6.8 . . ?
O2 C7 H7AA 108.7 . . ?
O3 C7 H7AA 63.5 . . ?
C5 C7 H7AA 108.7 . . ?
O0AA C7 H7AB 101.0 . . ?
O2 C7 H7AB 108.7 . . ?
O3 C7 H7AB 148.5 . . ?
C5 C7 H7AB 108.7 . . ?
H7AA C7 H7AB 107.6 . . ?
O0AA C7 H7CE 109.6 . . ?
O2 C7 H7CE 99.6 . . ?
O3 C7 H7CE 145.0 . . ?
C5 C7 H7CE 109.6 . . ?
H7AA C7 H7CE 116.0 . . ?
H7AB C7 H7CE 10.3 . . ?
O0AA C7 H7CF 109.6 . . ?
O2 C7 H7CF 8.6 . . ?
O3 C7 H7CF 46.1 . . ?
C5 C7 H7CF 109.6 . . ?
H7AA C7 H7CF 104.4 . . ?
H7AB C7 H7CF 117.3 . . ?
H7CE C7 H7CF 108.2 . . ?
O0AA C7 H7BC 42.8 . . ?
O2 C7 H7BC 134.4 . . ?
O3 C7 H7BC 111.2 . . ?
C5 C7 H7BC 111.2 . . ?
H7AA C7 H7BC 49.7 . . ?
H7AB C7 H7BC 59.7 . . ?
H7CE C7 H7BC 69.4 . . ?
H7CF C7 H7BC 137.1 . . ?
O0AA C7 H7BD 137.0 . . ?
O2 C7 H7BD 58.2 . . ?
O3 C7 H7BD 111.2 . . ?
C5 C7 H7BD 111.2 . . ?
H7AA C7 H7BD 139.7 . . ?
H7AB C7 H7BD 54.3 . . ?
H7CE C7 H7BD 44.1 . . ?
H7CF C7 H7BD 66.3 . . ?
H7BC C7 H7BD 109.2 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H12A O12 H12B 109.5 . . ?
C7 O0AA H0AA 109.8 . . ?
C7 O3 O4 167.2(18) . 5_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C3 116(100) 7_566 . . . ?
N1 Co1 O1 C3 -31.1(3) . . . . ?
N1 Co1 O1 C3 148.9(3) 7_566 . . . ?
N2 Co1 O1 C3 60.7(3) 7_566 . . . ?
N2 Co1 O1 C3 -119.3(3) . . . . ?
Co1 O1 C3 C4 18.8(5) . . . . ?
Co1 O1 C3 C2 -162.9(2) . . . . ?
O1 Co1 N1 C12 25.0(3) . . . . ?
O1 Co1 N1 C12 -155.0(3) 7_566 . . . ?
N1 Co1 N1 C12 74(100) 7_566 . . . ?
N2 Co1 N1 C12 -64.6(3) 7_566 . . . ?
N2 Co1 N1 C12 115.4(3) . . . . ?
O1 Co1 N1 C11 -148.0(3) . . . . ?
O1 Co1 N1 C11 32.0(3) 7_566 . . . ?
N1 Co1 N1 C11 -99(100) 7_566 . . . ?
N2 Co1 N1 C11 122.4(3) 7_566 . . . ?
N2 Co1 N1 C11 -57.6(3) . . . . ?
C6 N3 C2 C3 0.2(5) . . . . ?
C6 N3 C2 C1 -179.9(4) . . . . ?
O1 C3 C2 N3 177.4(3) . . . . ?
C4 C3 C2 N3 -4.2(5) . . . . ?
O1 C3 C2 C1 -2.5(5) . . . . ?
C4 C3 C2 C1 175.9(3) . . . . ?
O1 Co1 N2 C8 7.1(3) . . . . ?
O1 Co1 N2 C8 -172.9(3) 7_566 . . . ?
N1 Co1 N2 C8 -83.0(3) . . . . ?
N1 Co1 N2 C8 97.0(3) 7_566 . . . ?
N2 Co1 N2 C8 158(100) 7_566 . . . ?
O1 Co1 N2 C9 139.9(3) . . . . ?
O1 Co1 N2 C9 -40.1(3) 7_566 . . . ?
N1 Co1 N2 C9 49.8(3) . . . . ?
N1 Co1 N2 C9 -130.2(3) 7_566 . . . ?
N2 Co1 N2 C9 -69(100) 7_566 . . . ?
O1 C3 C4 C5 -176.9(3) . . . . ?
C2 C3 C4 C5 4.9(5) . . . . ?
O1 C3 C4 C12 10.4(5) . . . . ?
C2 C3 C4 C12 -167.8(3) . . . . ?
C11 N1 C12 C4 166.8(4) . . . . ?
Co1 N1 C12 C4 -6.3(6) . . . . ?
C3 C4 C12 N1 -16.9(6) . . . . ?
C5 C4 C12 N1 170.4(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C12 C4 C5 C6 170.8(4) . . . . ?
C3 C4 C5 C7 177.4(4) . . . . ?
C12 C4 C5 C7 -10.0(6) . . . . ?
C8 N2 C9 C10 77.7(4) . . . . ?
Co1 N2 C9 C10 -57.2(4) . . . . ?
C12 N1 C11 C10 -103.9(4) . . . . ?
Co1 N1 C11 C10 69.7(4) . . . . ?
C2 N3 C6 C5 3.3(6) . . . . ?
C4 C5 C6 N3 -2.4(6) . . . . ?
C7 C5 C6 N3 178.4(4) . . . . ?
N1 C11 C10 C9 -62.0(5) . . . . ?
N2 C9 C10 C11 58.7(5) . . . . ?
C6 C5 C7 O0AA 134.8(9) . . . . ?
C4 C5 C7 O0AA -44.3(10) . . . . ?
C6 C5 C7 O2 6.2(7) . . . . ?
C4 C5 C7 O2 -172.9(5) . . . . ?
C6 C5 C7 O3 61.7(12) . . . . ?
C4 C5 C7 O3 -117.4(11) . . . . ?
O0AA C7 O3 O4 -111(9) . . . 5_656 ?
O2 C7 O3 O4 107(9) . . . 5_656 ?
C5 C7 O3 O4 -4(9) . . . 5_656 ?

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
C8 H8A O1 0.96 2.28 2.745(5) 108.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.74
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.283
