# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Co N2 O6'
_chemical_formula_sum            'C22 H16 Co N2 O6'
_chemical_formula_weight         463.30

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.271(5)
_cell_length_b                   18.615(3)
_cell_length_c                   10.814(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 105.695(5)
_cell_angle_gamma                90.000
_cell_volume                     1990.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.50

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   sadabs

_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 SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10718
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3706
_reflns_number_gt                2604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?

_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)+(0.0918P)²+1.6045P] 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         3706
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30006(6) 0.12955(3) -0.12955(5) 0.0303(2) Uani 1 1 d . . .
O1 O 0.3042(3) 0.10231(18) -0.3121(3) 0.0334(8) Uani 1 1 d . . .
O2 O 0.3941(3) 0.20576(18) -0.2366(3) 0.0361(8) Uani 1 1 d . . .
O3 O 0.7168(3) 0.29752(18) -0.5129(3) 0.0351(8) Uani 1 1 d . . .
O4 O 0.5993(3) 0.31856(19) -0.7105(3) 0.0385(8) Uani 1 1 d . . .
O5 O 0.2065(3) 0.14334(19) -0.7883(3) 0.0383(8) Uani 1 1 d . . .
H5 H 0.2212 0.1588 -0.8542 0.057 Uiso 1 1 calc R . .
N1 N 0.2287(4) 0.0327(2) -0.0728(4) 0.0347(9) Uani 1 1 d . . .
N2 N 0.4598(4) 0.1068(2) 0.0381(4) 0.0317(9) Uani 1 1 d . . .
C1 C 0.3603(4) 0.1611(3) -0.3270(4) 0.0290(10) Uani 1 1 d . . .
C2 C 0.3833(4) 0.1771(3) -0.4548(4) 0.0300(10) Uani 1 1 d . . .
C3 C 0.4878(4) 0.2230(2) -0.4663(4) 0.0273(10) Uani 1 1 d . . .
H3 H 0.5488 0.2412 -0.3931 0.033 Uiso 1 1 calc R . .
C4 C 0.4996(4) 0.2409(2) -0.5861(4) 0.0279(10) Uani 1 1 d . . .
C5 C 0.6099(5) 0.2875(3) -0.6048(4) 0.0320(11) Uani 1 1 d . . .
C6 C 0.4041(4) 0.2157(3) -0.6968(4) 0.0299(10) Uani 1 1 d . . .
H6 H 0.4100 0.2292 -0.7779 0.036 Uiso 1 1 calc R . .
C7 C 0.3004(5) 0.1701(3) -0.6841(4) 0.0329(11) Uani 1 1 d . . .
C8 C 0.2917(4) 0.1498(2) -0.5636(4) 0.0294(10) Uani 1 1 d . . .
H8 H 0.2248 0.1180 -0.5555 0.035 Uiso 1 1 calc R . .
C9 C 0.1241(5) -0.0073(3) -0.1328(5) 0.0419(13) Uani 1 1 d . . .
C10 C 0.0813(6) -0.0655(3) -0.0689(6) 0.0527(15) Uani 1 1 d . . .
H10 H 0.0078 -0.0933 -0.1120 0.063 Uiso 1 1 calc R . .
C11 C 0.1470(6) -0.0810(3) 0.0548(6) 0.0516(15) Uani 1 1 d . . .
H11 H 0.1167 -0.1186 0.0964 0.062 Uiso 1 1 calc R . .
C12 C 0.2589(5) -0.0414(3) 0.1197(5) 0.0440(13) Uani 1 1 d . . .
C13 C 0.3348(6) -0.0547(3) 0.2501(5) 0.0476(14) Uani 1 1 d . . .
H13 H 0.3056 -0.0899 0.2975 0.057 Uiso 1 1 calc R . .
C14 C 0.4472(6) -0.0172(3) 0.3044(5) 0.0460(14) Uani 1 1 d . . .
H14 H 0.4944 -0.0266 0.3891 0.055 Uiso 1 1 calc R . .
C15 C 0.4957(5) 0.0371(3) 0.2345(5) 0.0405(12) Uani 1 1 d . . .
C16 C 0.6172(5) 0.0747(3) 0.2856(5) 0.0430(13) Uani 1 1 d . . .
H16 H 0.6709 0.0642 0.3676 0.052 Uiso 1 1 calc R . .
C17 C 0.6552(5) 0.1262(3) 0.2142(5) 0.0433(13) Uani 1 1 d . . .
H17 H 0.7357 0.1510 0.2474 0.052 Uiso 1 1 calc R . .
C18 C 0.5743(5) 0.1425(3) 0.0911(5) 0.0376(12) Uani 1 1 d . . .
C19 C 0.4205(5) 0.0540(3) 0.1086(4) 0.0330(11) Uani 1 1 d . . .
C20 C 0.3001(5) 0.0146(3) 0.0497(5) 0.0361(11) Uani 1 1 d . . .
C21 C 0.0510(5) 0.0108(3) -0.2689(5) 0.0510(15) Uani 1 1 d . . .
H21A H 0.0935 0.0514 -0.2965 0.077 Uiso 1 1 calc R . .
H21B H -0.0415 0.0222 -0.2742 0.077 Uiso 1 1 calc R . .
H21C H 0.0543 -0.0296 -0.3232 0.077 Uiso 1 1 calc R . .
C22 C 0.6162(5) 0.2020(3) 0.0174(5) 0.0470(14) Uani 1 1 d . . .
H22A H 0.5512 0.2068 -0.0647 0.070 Uiso 1 1 calc R . .
H22B H 0.7033 0.1913 0.0052 0.070 Uiso 1 1 calc R . .
H22C H 0.6211 0.2461 0.0644 0.070 Uiso 1 1 calc R . .
O1W O 0.1476(5) -0.1509(3) 0.4374(5) 0.0904(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.050(3) . ?
Co1 N1 2.099(4) . ?
Co1 N2 2.133(4) . ?
Co1 O3 2.180(3) 4_566 ?
Co1 O2 2.212(3) . ?
Co1 O4 2.230(3) 4_566 ?
Co1 C1 2.450(5) . ?
O1 C1 1.267(6) . ?
O2 C1 1.259(5) . ?
O3 C5 1.280(5) . ?
O3 Co1 2.180(3) 4_665 ?
O4 C5 1.259(5) . ?
O4 Co1 2.230(3) 4_665 ?
O5 C7 1.364(5) . ?
N1 C9 1.324(6) . ?
N1 C20 1.372(6) . ?
N2 C18 1.337(6) . ?
N2 C19 1.370(6) . ?
C1 C2 1.493(6) . ?
C2 C8 1.388(6) . ?
C2 C3 1.404(6) . ?
C3 C4 1.375(6) . ?
C4 C6 1.407(6) . ?
C4 C5 1.484(7) . ?
C6 C7 1.396(7) . ?
C7 C8 1.383(6) . ?
C9 C10 1.418(8) . ?
C9 C21 1.498(7) . ?
C10 C11 1.355(8) . ?
C11 C12 1.386(8) . ?
C12 C20 1.418(7) . ?
C12 C13 1.436(8) . ?
C13 C14 1.341(8) . ?
C14 C15 1.429(8) . ?
C15 C16 1.407(8) . ?
C15 C19 1.407(7) . ?
C16 C17 1.353(8) . ?
C17 C18 1.399(7) . ?
C18 C22 1.494(7) . ?
C19 C20 1.431(7) . ?

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
O1 Co1 N1 99.74(14) . . ?
O1 Co1 N2 123.91(14) . . ?
N1 Co1 N2 80.23(16) . . ?
O1 Co1 O3 145.63(13) . 4_566 ?
N1 Co1 O3 98.20(14) . 4_566 ?
N2 Co1 O3 87.91(13) . 4_566 ?
O1 Co1 O2 61.88(12) . . ?
N1 Co1 O2 160.12(14) . . ?
N2 Co1 O2 103.16(14) . . ?
O3 Co1 O2 101.48(13) 4_566 . ?
O1 Co1 O4 89.26(12) . 4_566 ?
N1 Co1 O4 97.33(14) . 4_566 ?
N2 Co1 O4 146.77(13) . 4_566 ?
O3 Co1 O4 59.45(11) 4_566 4_566 ?
O2 Co1 O4 90.30(13) . 4_566 ?
O1 Co1 C1 31.12(14) . . ?
N1 Co1 C1 130.64(16) . . ?
N2 Co1 C1 118.09(14) . . ?
O3 Co1 C1 125.91(14) 4_566 . ?
O2 Co1 C1 30.78(13) . . ?
O4 Co1 C1 88.79(13) 4_566 . ?
C1 O1 Co1 92.1(3) . . ?
C1 O2 Co1 85.1(3) . . ?
C5 O3 Co1 91.7(3) . 4_665 ?
C5 O4 Co1 89.9(3) . 4_665 ?
C9 N1 C20 119.1(4) . . ?
C9 N1 Co1 129.9(4) . . ?
C20 N1 Co1 110.9(3) . . ?
C18 N2 C19 118.4(4) . . ?
C18 N2 Co1 130.6(3) . . ?
C19 N2 Co1 109.9(3) . . ?
O2 C1 O1 120.7(4) . . ?
O2 C1 C2 120.5(4) . . ?
O1 C1 C2 118.7(4) . . ?
O2 C1 Co1 64.1(2) . . ?
O1 C1 Co1 56.7(2) . . ?
C2 C1 Co1 174.0(3) . . ?
C8 C2 C3 120.4(4) . . ?
C8 C2 C1 118.1(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C6 120.1(4) . . ?
C3 C4 C5 122.4(4) . . ?
C6 C4 C5 117.5(4) . . ?
O4 C5 O3 118.9(4) . . ?
O4 C5 C4 120.7(4) . . ?
O3 C5 C4 120.4(4) . . ?
C7 C6 C4 119.6(4) . . ?
O5 C7 C8 117.8(4) . . ?
O5 C7 C6 121.9(4) . . ?
C8 C7 C6 120.3(4) . . ?
C7 C8 C2 119.8(4) . . ?
N1 C9 C10 120.6(5) . . ?
N1 C9 C21 118.6(5) . . ?
C10 C9 C21 120.8(5) . . ?
C11 C10 C9 120.4(5) . . ?
C10 C11 C12 120.6(5) . . ?
C11 C12 C20 116.6(5) . . ?
C11 C12 C13 124.1(5) . . ?
C20 C12 C13 119.3(5) . . ?
C14 C13 C12 120.9(5) . . ?
C13 C14 C15 121.2(5) . . ?
C16 C15 C19 117.7(5) . . ?
C16 C15 C14 122.9(5) . . ?
C19 C15 C14 119.4(5) . . ?
C17 C16 C15 119.4(5) . . ?
C16 C17 C18 120.5(5) . . ?
N2 C18 C17 121.8(5) . . ?
N2 C18 C22 119.1(4) . . ?
C17 C18 C22 119.1(5) . . ?
N2 C19 C15 122.1(5) . . ?
N2 C19 C20 118.0(4) . . ?
C15 C19 C20 119.9(5) . . ?
N1 C20 C12 122.5(5) . . ?
N1 C20 C19 118.4(4) . . ?
C12 C20 C19 119.1(5) . . ?

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
N1 Co1 O1 C1 -173.8(3) . . . . ?
N2 Co1 O1 C1 -89.1(3) . . . . ?
O3 Co1 O1 C1 65.7(3) 4_566 . . . ?
O2 Co1 O1 C1 -1.9(2) . . . . ?
O4 Co1 O1 C1 88.9(3) 4_566 . . . ?
O1 Co1 O2 C1 1.9(2) . . . . ?
N1 Co1 O2 C1 25.8(5) . . . . ?
N2 Co1 O2 C1 123.5(3) . . . . ?
O3 Co1 O2 C1 -145.9(3) 4_566 . . . ?
O4 Co1 O2 C1 -87.1(3) 4_566 . . . ?
O1 Co1 N1 C9 -49.2(4) . . . . ?
N2 Co1 N1 C9 -172.2(4) . . . . ?
O3 Co1 N1 C9 101.4(4) 4_566 . . . ?
O2 Co1 N1 C9 -70.5(6) . . . . ?
O4 Co1 N1 C9 41.3(4) 4_566 . . . ?
C1 Co1 N1 C9 -53.4(5) . . . . ?
O1 Co1 N1 C20 136.1(3) . . . . ?
N2 Co1 N1 C20 13.1(3) . . . . ?
O3 Co1 N1 C20 -73.3(3) 4_566 . . . ?
O2 Co1 N1 C20 114.8(4) . . . . ?
O4 Co1 N1 C20 -133.4(3) 4_566 . . . ?
C1 Co1 N1 C20 131.9(3) . . . . ?
O1 Co1 N2 C18 83.4(4) . . . . ?
N1 Co1 N2 C18 178.6(4) . . . . ?
O3 Co1 N2 C18 -82.7(4) 4_566 . . . ?
O2 Co1 N2 C18 18.6(4) . . . . ?
O4 Co1 N2 C18 -92.9(5) 4_566 . . . ?
C1 Co1 N2 C18 47.5(5) . . . . ?
O1 Co1 N2 C19 -109.0(3) . . . . ?
N1 Co1 N2 C19 -13.8(3) . . . . ?
O3 Co1 N2 C19 84.9(3) 4_566 . . . ?
O2 Co1 N2 C19 -173.8(3) . . . . ?
O4 Co1 N2 C19 74.7(4) 4_566 . . . ?
C1 Co1 N2 C19 -144.9(3) . . . . ?
Co1 O2 C1 O1 -3.1(4) . . . . ?
Co1 O2 C1 C2 175.7(4) . . . . ?
Co1 O1 C1 O2 3.4(4) . . . . ?
Co1 O1 C1 C2 -175.5(3) . . . . ?
O1 Co1 C1 O2 -176.8(4) . . . . ?
N1 Co1 C1 O2 -168.7(2) . . . . ?
N2 Co1 C1 O2 -66.9(3) . . . . ?
O3 Co1 C1 O2 42.6(3) 4_566 . . . ?
O4 Co1 C1 O2 92.6(3) 4_566 . . . ?
N1 Co1 C1 O1 8.0(3) . . . . ?
N2 Co1 C1 O1 109.8(3) . . . . ?
O3 Co1 C1 O1 -140.6(2) 4_566 . . . ?
O2 Co1 C1 O1 176.8(4) . . . . ?
O4 Co1 C1 O1 -90.6(3) 4_566 . . . ?
O1 Co1 C1 C2 41(3) . . . . ?
N1 Co1 C1 C2 49(3) . . . . ?
N2 Co1 C1 C2 151(3) . . . . ?
O3 Co1 C1 C2 -99(3) 4_566 . . . ?
O2 Co1 C1 C2 -142(3) . . . . ?
O4 Co1 C1 C2 -49(3) 4_566 . . . ?
O2 C1 C2 C8 -147.6(4) . . . . ?
O1 C1 C2 C8 31.2(6) . . . . ?
Co1 C1 C2 C8 -8(4) . . . . ?
O2 C1 C2 C3 27.3(6) . . . . ?
O1 C1 C2 C3 -153.8(4) . . . . ?
Co1 C1 C2 C3 167(3) . . . . ?
C8 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 -175.0(4) . . . . ?
C2 C3 C4 C6 2.6(7) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
Co1 O4 C5 O3 -0.9(4) 4_665 . . . ?
Co1 O4 C5 C4 178.1(4) 4_665 . . . ?
Co1 O3 C5 O4 1.0(4) 4_665 . . . ?
Co1 O3 C5 C4 -178.0(4) 4_665 . . . ?
C3 C4 C5 O4 -160.7(4) . . . . ?
C6 C4 C5 O4 18.4(6) . . . . ?
C3 C4 C5 O3 18.2(7) . . . . ?
C6 C4 C5 O3 -162.6(4) . . . . ?
C3 C4 C6 C7 -2.5(7) . . . . ?
C5 C4 C6 C7 178.3(4) . . . . ?
C4 C6 C7 O5 -179.0(4) . . . . ?
C4 C6 C7 C8 -0.1(7) . . . . ?
O5 C7 C8 C2 -178.5(4) . . . . ?
C6 C7 C8 C2 2.6(7) . . . . ?
C3 C2 C8 C7 -2.5(7) . . . . ?
C1 C2 C8 C7 172.6(4) . . . . ?
C20 N1 C9 C10 3.8(7) . . . . ?
Co1 N1 C9 C10 -170.5(4) . . . . ?
C20 N1 C9 C21 -177.0(4) . . . . ?
Co1 N1 C9 C21 8.7(7) . . . . ?
N1 C9 C10 C11 0.0(8) . . . . ?
C21 C9 C10 C11 -179.2(5) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C10 C11 C12 C20 -0.6(8) . . . . ?
C10 C11 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 175.7(5) . . . . ?
C20 C12 C13 C14 -3.0(8) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 -176.2(5) . . . . ?
C13 C14 C15 C19 3.3(8) . . . . ?
C19 C15 C16 C17 1.6(7) . . . . ?
C14 C15 C16 C17 -178.8(5) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C19 N2 C18 C17 1.4(7) . . . . ?
Co1 N2 C18 C17 168.1(4) . . . . ?
C19 N2 C18 C22 -177.9(4) . . . . ?
Co1 N2 C18 C22 -11.1(7) . . . . ?
C16 C17 C18 N2 -2.0(8) . . . . ?
C16 C17 C18 C22 177.2(5) . . . . ?
C18 N2 C19 C15 0.8(7) . . . . ?
Co1 N2 C19 C15 -168.5(4) . . . . ?
C18 N2 C19 C20 -178.1(4) . . . . ?
Co1 N2 C19 C20 12.6(5) . . . . ?
C16 C15 C19 N2 -2.3(7) . . . . ?
C14 C15 C19 N2 178.1(4) . . . . ?
C16 C15 C19 C20 176.6(4) . . . . ?
C14 C15 C19 C20 -3.0(7) . . . . ?
C9 N1 C20 C12 -6.2(7) . . . . ?
Co1 N1 C20 C12 169.1(4) . . . . ?
C9 N1 C20 C19 173.9(4) . . . . ?
Co1 N1 C20 C19 -10.7(5) . . . . ?
C11 C12 C20 N1 4.6(7) . . . . ?
C13 C12 C20 N1 -176.6(4) . . . . ?
C11 C12 C20 C19 -175.6(5) . . . . ?
C13 C12 C20 C19 3.2(7) . . . . ?
N2 C19 C20 N1 -1.5(6) . . . . ?
C15 C19 C20 N1 179.6(4) . . . . ?
N2 C19 C20 C12 178.7(4) . . . . ?
C15 C19 C20 C12 -0.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 992590'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 Co N2 O6'
_chemical_formula_sum            'C20 H12 Co N2 O6'
_chemical_formula_weight         435.25

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   8.515(5)
_cell_length_b                   12.058(5)
_cell_length_c                   17.046(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.675(5)
_cell_angle_gamma                90.000
_cell_volume                     1714.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_process_details   Sadabs

_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 SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7499
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3090
_reflns_number_gt                2450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?

_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)+(0.0905P)²+0.7340P] 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         3090
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.94499(6) 0.29237(4) 0.83603(3) 0.0140(2) Uani 1 1 d . . .
O1 O 0.7188(3) 0.3498(2) 0.83465(17) 0.0184(7) Uani 1 1 d . . .
O2 O 0.5146(3) 0.4154(2) 0.74369(17) 0.0180(6) Uani 1 1 d . . .
O3 O 0.9568(3) 0.6100(2) 1.05916(17) 0.0204(7) Uani 1 1 d . . .
O4 O 0.7984(3) 0.7298(2) 1.10058(17) 0.0188(7) Uani 1 1 d . . .
O5 O 0.2921(3) 0.7273(2) 0.88813(18) 0.0205(7) Uani 1 1 d . . .
H5A H 0.2303 0.7044 0.8481 0.031 Uiso 1 1 calc R . .
N1 N 0.9866(4) 0.1561(3) 0.7650(2) 0.0136(7) Uani 1 1 d . . .
N2 N 0.8733(4) 0.1562(3) 0.8992(2) 0.0135(7) Uani 1 1 d . . .
C1 C 1.0518(5) 0.1584(3) 0.7011(3) 0.0173(9) Uani 1 1 d . . .
H1 H 1.0740 0.2269 0.6806 0.021 Uiso 1 1 calc R . .
C2 C 1.0896(5) 0.0607(4) 0.6624(3) 0.0235(10) Uani 1 1 d . . .
H2 H 1.1357 0.0652 0.6175 0.028 Uiso 1 1 calc R . .
C3 C 1.0570(5) -0.0404(3) 0.6921(3) 0.0212(9) Uani 1 1 d . . .
H3 H 1.0795 -0.1051 0.6669 0.025 Uiso 1 1 calc R . .
C4 C 0.9895(5) -0.0465(3) 0.7611(3) 0.0206(9) Uani 1 1 d . . .
C5 C 0.9509(5) -0.1472(3) 0.7970(3) 0.0201(9) Uani 1 1 d . . .
H5 H 0.9709 -0.2146 0.7742 0.024 Uiso 1 1 calc R . .
C6 C 0.8857(5) -0.1473(3) 0.8634(3) 0.0213(10) Uani 1 1 d . . .
H6 H 0.8616 -0.2143 0.8852 0.026 Uiso 1 1 calc R . .
C7 C 0.8537(5) -0.0456(3) 0.9000(3) 0.0178(9) Uani 1 1 d . . .
C8 C 0.7910(5) -0.0375(3) 0.9702(3) 0.0206(9) Uani 1 1 d . . .
H8 H 0.7650 -0.1017 0.9951 0.025 Uiso 1 1 calc R . .
C9 C 0.7679(5) 0.0643(3) 1.0021(3) 0.0221(10) Uani 1 1 d . . .
H9 H 0.7242 0.0699 1.0478 0.026 Uiso 1 1 calc R . .
C10 C 0.8118(5) 0.1603(3) 0.9642(3) 0.0175(9) Uani 1 1 d . . .
H10 H 0.7967 0.2293 0.9860 0.021 Uiso 1 1 calc R . .
C11 C 0.8924(4) 0.0555(3) 0.8674(2) 0.0141(8) Uani 1 1 d . . .
C12 C 0.9578(5) 0.0553(3) 0.7958(2) 0.0161(9) Uani 1 1 d . . .
C13 C 0.6086(5) 0.4195(3) 0.8117(3) 0.0161(9) Uani 1 1 d . . .
C14 C 0.5861(5) 0.5112(3) 0.8674(2) 0.0163(9) Uani 1 1 d . . .
C15 C 0.4468(5) 0.5748(3) 0.8518(3) 0.0180(9) Uani 1 1 d . . .
H15 H 0.3664 0.5589 0.8076 0.022 Uiso 1 1 calc R . .
C16 C 0.4280(5) 0.6625(3) 0.9025(3) 0.0169(9) Uani 1 1 d . . .
C17 C 0.5473(5) 0.6874(3) 0.9676(3) 0.0176(9) Uani 1 1 d . . .
H17 H 0.5338 0.7458 1.0012 0.021 Uiso 1 1 calc R . .
C18 C 0.6896(5) 0.6247(3) 0.9833(2) 0.0155(9) Uani 1 1 d . . .
C19 C 0.7071(5) 0.5355(3) 0.9338(2) 0.0152(9) Uani 1 1 d . . .
H19 H 0.7993 0.4921 0.9449 0.018 Uiso 1 1 calc R . .
C20 C 0.8203(5) 0.6571(3) 1.0512(3) 0.0163(9) Uani 1 1 d . . .
O1W O 0.0377(4) 0.5982(2) 0.85693(19) 0.0268(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.042(3) . ?
Co1 O2 2.087(3) 2_656 ?
Co1 N1 2.113(3) . ?
Co1 N2 2.120(3) . ?
Co1 O3 2.161(3) 3_767 ?
Co1 O4 2.249(3) 3_767 ?
O1 C13 1.262(5) . ?
O2 C13 1.270(5) . ?
O2 Co1 2.087(3) 2_656 ?
O3 C20 1.276(5) . ?
O3 Co1 2.161(3) 3_767 ?
O4 C20 1.254(5) . ?
O4 Co1 2.249(3) 3_767 ?
O5 C16 1.375(5) . ?
O5 H5A 0.8200 . ?
N1 C1 1.321(5) . ?
N1 C12 1.366(5) . ?
N2 C10 1.319(5) . ?
N2 C11 1.353(5) . ?
C1 C2 1.419(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.412(6) . ?
C4 C5 1.429(6) . ?
C5 C6 1.358(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(6) . ?
C6 H6 0.9300 . ?
C7 C11 1.406(6) . ?
C7 C8 1.408(6) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.440(6) . ?
C13 C14 1.495(5) . ?
C14 C15 1.392(6) . ?
C14 C19 1.398(6) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C17 C18 1.408(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(6) . ?
C18 C20 1.487(6) . ?
C19 H19 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
O1 Co1 O2 91.77(11) . 2_656 ?
O1 Co1 N1 121.62(12) . . ?
O2 Co1 N1 96.38(12) 2_656 . ?
O1 Co1 N2 84.31(12) . . ?
O2 Co1 N2 169.66(12) 2_656 . ?
N1 Co1 N2 77.73(13) . . ?
O1 Co1 O3 91.77(11) . 3_767 ?
O2 Co1 O3 93.67(11) 2_656 3_767 ?
N1 Co1 O3 144.62(12) . 3_767 ?
N2 Co1 O3 96.00(12) . 3_767 ?
O1 Co1 O4 150.23(11) . 3_767 ?
O2 Co1 O4 97.18(11) 2_656 3_767 ?
N1 Co1 O4 85.62(11) . 3_767 ?
N2 Co1 O4 90.89(12) . 3_767 ?
O3 Co1 O4 59.46(10) 3_767 3_767 ?
C13 O1 Co1 150.5(3) . . ?
C13 O2 Co1 117.8(2) . 2_656 ?
C20 O3 Co1 92.1(2) . 3_767 ?
C20 O4 Co1 88.7(2) . 3_767 ?
C16 O5 H5A 109.5 . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Co1 127.1(3) . . ?
C12 N1 Co1 114.1(3) . . ?
C10 N2 C11 118.1(3) . . ?
C10 N2 Co1 127.0(3) . . ?
C11 N2 Co1 114.9(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 116.7(4) . . ?
C3 C4 C5 124.7(4) . . ?
C12 C4 C5 118.6(4) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C11 C7 C8 115.8(4) . . ?
C11 C7 C6 119.4(4) . . ?
C8 C7 C6 124.8(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.7(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 124.3(4) . . ?
N2 C11 C12 116.1(3) . . ?
C7 C11 C12 119.7(4) . . ?
N1 C12 C4 123.2(4) . . ?
N1 C12 C11 117.0(3) . . ?
C4 C12 C11 119.8(4) . . ?
O1 C13 O2 123.3(4) . . ?
O1 C13 C14 118.6(4) . . ?
O2 C13 C14 118.1(3) . . ?
C15 C14 C19 119.9(4) . . ?
C15 C14 C13 120.0(4) . . ?
C19 C14 C13 120.1(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
O5 C16 C17 118.5(4) . . ?
O5 C16 C15 121.1(4) . . ?
C17 C16 C15 120.4(4) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 C20 121.3(4) . . ?
C17 C18 C20 119.1(4) . . ?
C18 C19 C14 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O4 C20 O3 119.7(4) . . ?
O4 C20 C18 121.1(4) . . ?
O3 C20 C18 119.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C13 -3.1(6) 2_656 . . . ?
N1 Co1 O1 C13 -101.7(5) . . . . ?
N2 Co1 O1 C13 -173.5(6) . . . . ?
O3 Co1 O1 C13 90.7(6) 3_767 . . . ?
O4 Co1 O1 C13 104.7(6) 3_767 . . . ?
O1 Co1 N1 C1 108.9(3) . . . . ?
O2 Co1 N1 C1 12.9(3) 2_656 . . . ?
N2 Co1 N1 C1 -175.7(4) . . . . ?
O3 Co1 N1 C1 -92.7(4) 3_767 . . . ?
O4 Co1 N1 C1 -83.9(3) 3_767 . . . ?
O1 Co1 N1 C12 -78.9(3) . . . . ?
O2 Co1 N1 C12 -174.9(3) 2_656 . . . ?
N2 Co1 N1 C12 -3.5(3) . . . . ?
O3 Co1 N1 C12 79.5(3) 3_767 . . . ?
O4 Co1 N1 C12 88.3(3) 3_767 . . . ?
O1 Co1 N2 C10 -53.1(3) . . . . ?
O2 Co1 N2 C10 -121.2(6) 2_656 . . . ?
N1 Co1 N2 C10 -177.2(4) . . . . ?
O3 Co1 N2 C10 38.1(3) 3_767 . . . ?
O4 Co1 N2 C10 97.5(3) 3_767 . . . ?
O1 Co1 N2 C11 126.0(3) . . . . ?
O2 Co1 N2 C11 58.0(8) 2_656 . . . ?
N1 Co1 N2 C11 1.9(3) . . . . ?
O3 Co1 N2 C11 -142.8(3) 3_767 . . . ?
O4 Co1 N2 C11 -83.4(3) 3_767 . . . ?
C12 N1 C1 C2 1.4(6) . . . . ?
Co1 N1 C1 C2 173.3(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C12 0.4(6) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C12 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C11 -0.9(6) . . . . ?
C5 C6 C7 C8 -178.0(4) . . . . ?
C11 C7 C8 C9 1.2(6) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C11 N2 C10 C9 1.0(6) . . . . ?
Co1 N2 C10 C9 -179.9(3) . . . . ?
C8 C9 C10 N2 0.3(6) . . . . ?
C10 N2 C11 C7 -1.3(6) . . . . ?
Co1 N2 C11 C7 179.5(3) . . . . ?
C10 N2 C11 C12 179.1(3) . . . . ?
Co1 N2 C11 C12 -0.1(4) . . . . ?
C8 C7 C11 N2 0.2(6) . . . . ?
C6 C7 C11 N2 -177.2(4) . . . . ?
C8 C7 C11 C12 179.8(3) . . . . ?
C6 C7 C11 C12 2.4(6) . . . . ?
C1 N1 C12 C4 -2.2(6) . . . . ?
Co1 N1 C12 C4 -175.1(3) . . . . ?
C1 N1 C12 C11 177.6(3) . . . . ?
Co1 N1 C12 C11 4.7(4) . . . . ?
C3 C4 C12 N1 1.2(6) . . . . ?
C5 C4 C12 N1 -178.3(4) . . . . ?
C3 C4 C12 C11 -178.6(4) . . . . ?
C5 C4 C12 C11 1.9(6) . . . . ?
N2 C11 C12 N1 -3.1(5) . . . . ?
C7 C11 C12 N1 177.3(3) . . . . ?
N2 C11 C12 C4 176.7(3) . . . . ?
C7 C11 C12 C4 -2.9(6) . . . . ?
Co1 O1 C13 O2 81.3(6) . . . . ?
Co1 O1 C13 C14 -99.1(6) . . . . ?
Co1 O2 C13 O1 -3.8(5) 2_656 . . . ?
Co1 O2 C13 C14 176.6(3) 2_656 . . . ?
O1 C13 C14 C15 -166.3(4) . . . . ?
O2 C13 C14 C15 13.3(6) . . . . ?
O1 C13 C14 C19 15.8(6) . . . . ?
O2 C13 C14 C19 -164.6(4) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 -178.1(4) . . . . ?
C14 C15 C16 O5 179.5(4) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
O5 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C16 C17 C18 C20 176.7(4) . . . . ?
C17 C18 C19 C14 2.2(6) . . . . ?
C20 C18 C19 C14 -176.1(4) . . . . ?
C15 C14 C19 C18 -1.3(6) . . . . ?
C13 C14 C19 C18 176.6(3) . . . . ?
Co1 O4 C20 O3 0.9(4) 3_767 . . . ?
Co1 O4 C20 C18 -179.1(3) 3_767 . . . ?
Co1 O3 C20 O4 -0.9(4) 3_767 . . . ?
Co1 O3 C20 C18 179.0(3) 3_767 . . . ?
C19 C18 C20 O4 -172.5(4) . . . . ?
C17 C18 C20 O4 9.2(6) . . . . ?
C19 C18 C20 O3 7.6(6) . . . . ?
C17 C18 C20 O3 -170.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.141
_database_code_depnum_ccdc_archive 'CCDC 992591'
