# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shi-Ping Yan'
_publ_contact_author_email       YANSP@NANKAI.EDU.CN

_publ_section_title              
;
Pillared Cobalt-Organic Framework with
an Unprecedented (3, 4, 6)-Connected Architecture Showing
the Coexistence of Spin Canting and Long-Range Magnetic Ordering
;
loop_
_publ_author_name
'Shi-Ping Yan.'
'Gong-Jun Chen.'
'Peng Cheng.'
'Wen Gu.'
'Fu-Ping Huang.'
;
Dongdong Li
;
'Dai-Zheng Liao.'
'Xin Liu.'
'Jin-Lei Tian.'

# Attachment 'complex_1.cif'

data_aa
_database_code_depnum_ccdc_archive 'CCDC 727592'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Co2 N14 O15'
_chemical_formula_weight         1098.74

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   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                   28.368(6)
_cell_length_b                   11.144(2)
_cell_length_c                   16.695(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                90.00
_cell_volume                     4729(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   SADABS

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18638
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4127
_reflns_number_gt                3122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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)+(0.0442P)²+40.0000P] 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         4127
_refine_ls_number_parameters     343
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.2500 0.2500 0.0000 0.0163(2) Uani 1 2 d S . .
Co2 Co 0.2500 -0.2500 0.0000 0.0182(2) Uani 1 2 d S . .
C1 C 0.23502(16) -0.0008(4) 0.0715(3) 0.0179(9) Uani 1 1 d . . .
C2 C 0.22978(17) -0.0557(4) 0.1505(3) 0.0187(10) Uani 1 1 d . . .
C3 C 0.26565(17) -0.1420(4) 0.2072(3) 0.0182(10) Uani 1 1 d . . .
C4 C 0.31247(18) -0.1882(4) 0.1962(3) 0.0210(10) Uani 1 1 d . . .
C5 C 0.18955(18) -0.0138(4) 0.1682(3) 0.0226(10) Uani 1 1 d . . .
H5 H 0.1658 0.0429 0.1310 0.027 Uiso 1 1 calc R . .
C6 C 0.18517(18) -0.0577(4) 0.2425(3) 0.0227(10) Uani 1 1 d . . .
C7 C 0.22113(17) -0.1408(4) 0.3004(3) 0.0183(10) Uani 1 1 d . . .
C8 C 0.26101(18) -0.1841(4) 0.2818(3) 0.0222(10) Uani 1 1 d . . .
H8 H 0.2845 -0.2410 0.3189 0.027 Uiso 1 1 calc R . .
C9 C 0.16826(19) -0.0939(4) 0.3562(3) 0.0248(11) Uani 1 1 d . . .
H9 H 0.1523 -0.0893 0.3941 0.030 Uiso 1 1 calc R . .
C10 C 0.35524(19) 0.0878(5) 0.0907(3) 0.0296(12) Uani 1 1 d . . .
H10 H 0.3368 0.0493 0.1176 0.035 Uiso 1 1 calc R . .
C11 C 0.40658(19) 0.0522(5) 0.1156(3) 0.0304(12) Uani 1 1 d . . .
H11 H 0.4219 -0.0077 0.1583 0.037 Uiso 1 1 calc R . .
C12 C 0.43481(18) 0.1070(4) 0.0760(3) 0.0251(11) Uani 1 1 d . . .
C13 C 0.40898(19) 0.1955(5) 0.0132(3) 0.0314(12) Uani 1 1 d . . .
H13 H 0.4260 0.2344 -0.0158 0.038 Uiso 1 1 calc R . .
C14 C 0.35838(19) 0.2251(4) -0.0059(3) 0.0278(12) Uani 1 1 d . . .
H14 H 0.3423 0.2856 -0.0476 0.033 Uiso 1 1 calc R . .
C15 C 0.48956(18) 0.0783(4) 0.0970(3) 0.0265(11) Uani 1 1 d . . .
C16 C 0.56348(19) 0.0912(5) 0.0951(3) 0.0289(12) Uani 1 1 d . . .
C17 C 0.60731(18) 0.1277(4) 0.0757(3) 0.0254(11) Uani 1 1 d . . .
C18 C 0.5989(2) 0.2139(5) 0.0107(4) 0.0382(14) Uani 1 1 d . . .
H18 H 0.5660 0.2497 -0.0195 0.046 Uiso 1 1 calc R . .
C19 C 0.6395(2) 0.2458(5) -0.0086(4) 0.0346(13) Uani 1 1 d . . .
H19 H 0.6333 0.3032 -0.0527 0.042 Uiso 1 1 calc R . .
C20 C 0.69547(19) 0.1156(5) 0.0953(3) 0.0272(11) Uani 1 1 d . . .
H20 H 0.7288 0.0819 0.1249 0.033 Uiso 1 1 calc R . .
C21 C 0.65696(18) 0.0775(5) 0.1181(3) 0.0284(12) Uani 1 1 d . . .
H21 H 0.6642 0.0186 0.1614 0.034 Uiso 1 1 calc R . .
N1 N 0.33033(14) 0.1731(3) 0.0314(2) 0.0207(9) Uani 1 1 d . . .
N2 N 0.51657(15) 0.1434(4) 0.0614(3) 0.0310(10) Uani 1 1 d . . .
N3 N 0.51726(15) -0.0116(4) 0.1492(3) 0.0326(10) Uani 1 1 d . . .
N4 N 0.56443(15) -0.0006(4) 0.1473(3) 0.0327(10) Uani 1 1 d . . .
N5 N 0.68742(15) 0.1984(3) 0.0327(3) 0.0217(9) Uani 1 1 d . . .
N6 N 0.15138(16) -0.0314(4) 0.2796(3) 0.0285(10) Uani 1 1 d . . .
N7 N 0.20942(15) -0.1620(3) 0.3727(2) 0.0208(9) Uani 1 1 d . . .
O1 O 0.23272(12) 0.1115(3) 0.0673(2) 0.0216(7) Uani 1 1 d . . .
O2 O 0.24094(13) -0.0676(3) 0.0159(2) 0.0251(8) Uani 1 1 d . . .
O3 O 0.30619(12) -0.2563(3) 0.1325(2) 0.0288(8) Uani 1 1 d . . .
O4 O 0.35703(14) -0.1623(4) 0.2569(3) 0.0447(10) Uani 1 1 d . . .
O5 O 0.4246(2) 0.6513(5) 0.2848(5) 0.0950(19) Uani 1 1 d U . .
O6 O 0.5000 0.7732(12) 0.2500 0.176(5) Uani 1 2 d SU . .
H6A H 0.5079 0.7512 0.2967 0.211 Uiso 1 1 d R . .
H5A H 0.4200 0.6529 0.2369 0.211 Uiso 1 1 d R . .
H5B H 0.4127 0.7060 0.2941 0.211 Uiso 1 1 d R . .
H7A H 0.5032 0.4083 1.0094 0.211 Uiso 1 1 d R . .
H7B H 0.4631 0.4230 0.9479 0.211 Uiso 1 1 d R . .
H4 H 0.5879 -0.0471 0.1772 0.106 Uiso 1 1 d R . .
H6 H 0.1263 0.0175 0.2600 0.106 Uiso 1 1 d R . .
H8A H -0.0173 0.8644 0.2607 0.387 Uiso 1 1 d R . .
H8B H 0.0712 0.9850 0.4184 0.387 Uiso 1 1 d R . .
O7 O 0.4867(5) 0.3850(14) 0.9633(9) 0.248(6) Uani 1 1 d U . .
O8 O 0.0508(13) 0.983(3) 0.358(2) 0.305(12) Uani 0.578(16) 1 d PU A 1
O8' O -0.004(2) 0.891(4) 0.283(3) 0.310(13) Uani 0.422(16) 1 d PU . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.091(3) 7 ?
Co1 O1 2.091(3) . ?
Co1 N7 2.151(4) 6 ?
Co1 N7 2.151(4) 4 ?
Co1 N1 2.267(4) . ?
Co1 N1 2.267(4) 7 ?
Co2 O3 2.075(3) . ?
Co2 O3 2.075(3) 7_545 ?
Co2 O2 2.081(3) 7_545 ?
Co2 O2 2.081(3) . ?
Co2 N5 2.155(4) 5_655 ?
Co2 N5 2.155(4) 3_445 ?
C1 O1 1.254(5) . ?
C1 O2 1.257(5) . ?
C1 C2 1.520(6) . ?
C2 C5 1.381(6) . ?
C2 C3 1.414(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.510(6) . ?
C4 O4 1.253(6) . ?
C4 O3 1.254(5) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9300 . ?
C6 N6 1.384(6) . ?
C6 C7 1.399(6) . ?
C7 C8 1.387(6) . ?
C7 N7 1.407(5) . ?
C8 H8 0.9300 . ?
C9 N7 1.315(6) . ?
C9 N6 1.344(6) . ?
C9 H9 0.9300 . ?
C10 N1 1.327(6) . ?
C10 C11 1.384(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(7) . ?
C12 C15 1.468(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 N1 1.340(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.331(6) . ?
C15 N2 1.368(6) . ?
C16 N2 1.327(6) . ?
C16 N4 1.337(6) . ?
C16 C17 1.474(6) . ?
C17 C21 1.383(7) . ?
C17 C18 1.388(7) . ?
C18 C19 1.377(7) . ?
C18 H18 0.9300 . ?
C19 N5 1.329(6) . ?
C19 H19 0.9300 . ?
C20 N5 1.335(6) . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
N3 N4 1.358(5) . ?
N4 H4 0.8158 . ?
N5 Co2 2.155(4) 3 ?
N6 H6 0.8391 . ?
N7 Co1 2.151(4) 4_545 ?
O5 H5A 0.7502 . ?
O5 H5B 0.7465 . ?
O6 H6A 0.7501 . ?
O7 H7B 0.7364 . ?
O7 H7A 0.7477 . ?
O7 H7B 0.7364 . ?
O8 O8' 1.82(5) . ?
O8 H8B 0.9132 . ?
O8' O8' 1.23(8) 2 ?
O8' H8A 0.4957 . ?

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 O1 180.00 7 . ?
O1 Co1 N7 87.47(13) 7 6 ?
O1 Co1 N7 92.53(13) . 6 ?
O1 Co1 N7 92.53(13) 7 4 ?
O1 Co1 N7 87.47(13) . 4 ?
N7 Co1 N7 180.00 6 4 ?
O1 Co1 N1 87.23(13) 7 . ?
O1 Co1 N1 92.77(13) . . ?
N7 Co1 N1 95.62(14) 6 . ?
N7 Co1 N1 84.38(14) 4 . ?
O1 Co1 N1 92.77(13) 7 7 ?
O1 Co1 N1 87.23(13) . 7 ?
N7 Co1 N1 84.38(14) 6 7 ?
N7 Co1 N1 95.62(14) 4 7 ?
N1 Co1 N1 180.00 . 7 ?
O3 Co2 O3 180.0 . 7_545 ?
O3 Co2 O2 91.31(13) . 7_545 ?
O3 Co2 O2 88.69(13) 7_545 7_545 ?
O3 Co2 O2 88.69(13) . . ?
O3 Co2 O2 91.31(13) 7_545 . ?
O2 Co2 O2 180.0 7_545 . ?
O3 Co2 N5 87.14(14) . 5_655 ?
O3 Co2 N5 92.86(14) 7_545 5_655 ?
O2 Co2 N5 93.78(13) 7_545 5_655 ?
O2 Co2 N5 86.22(13) . 5_655 ?
O3 Co2 N5 92.86(14) . 3_445 ?
O3 Co2 N5 87.14(14) 7_545 3_445 ?
O2 Co2 N5 86.22(13) 7_545 3_445 ?
O2 Co2 N5 93.78(13) . 3_445 ?
N5 Co2 N5 180.00 5_655 3_445 ?
O1 C1 O2 124.8(4) . . ?
O1 C1 C2 115.3(4) . . ?
O2 C1 C2 119.9(4) . . ?
C5 C2 C3 120.3(4) . . ?
C5 C2 C1 117.2(4) . . ?
C3 C2 C1 122.4(4) . . ?
C8 C3 C2 120.2(4) . . ?
C8 C3 C4 115.6(4) . . ?
C2 C3 C4 124.1(4) . . ?
O4 C4 O3 122.5(4) . . ?
O4 C4 C3 116.7(4) . . ?
O3 C4 C3 120.6(4) . . ?
C2 C5 C6 118.8(4) . . ?
C2 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N6 C6 C5 132.8(4) . . ?
N6 C6 C7 105.5(4) . . ?
C5 C6 C7 121.6(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 N7 131.4(4) . . ?
C6 C7 N7 109.1(4) . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N7 C9 N6 114.0(4) . . ?
N7 C9 H9 123.0 . . ?
N6 C9 H9 123.0 . . ?
N1 C10 C11 124.8(4) . . ?
N1 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 C15 124.3(4) . . ?
C13 C12 C15 118.9(4) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C13 124.5(5) . . ?
N1 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N3 C15 N2 113.7(4) . . ?
N3 C15 C12 125.1(4) . . ?
N2 C15 C12 121.2(4) . . ?
N2 C16 N4 109.7(4) . . ?
N2 C16 C17 124.8(4) . . ?
N4 C16 C17 125.4(4) . . ?
C21 C17 C18 117.6(4) . . ?
C21 C17 C16 122.9(4) . . ?
C18 C17 C16 119.5(4) . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N5 C19 C18 123.0(5) . . ?
N5 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N5 C20 C21 123.3(4) . . ?
N5 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C17 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C17 C21 H21 120.4 . . ?
C10 N1 C14 115.3(4) . . ?
C10 N1 Co1 126.2(3) . . ?
C14 N1 Co1 118.2(3) . . ?
C16 N2 C15 103.5(4) . . ?
C15 N3 N4 102.6(4) . . ?
C16 N4 N3 110.5(4) . . ?
C16 N4 H4 131.2 . . ?
N3 N4 H4 118.3 . . ?
C19 N5 C20 117.5(4) . . ?
C19 N5 Co2 121.9(3) . 3 ?
C20 N5 Co2 120.6(3) . 3 ?
C9 N6 C6 107.0(4) . . ?
C9 N6 H6 126.2 . . ?
C6 N6 H6 126.7 . . ?
C9 N7 C7 104.4(4) . . ?
C9 N7 Co1 120.4(3) . 4_545 ?
C7 N7 Co1 134.2(3) . 4_545 ?
C1 O1 Co1 138.4(3) . . ?
C1 O2 Co2 137.5(3) . . ?
C4 O3 Co2 129.5(3) . . ?
H5A O5 H5B 108.7 . . ?
H7B O7 H7A 102.5 . . ?
H7B O7 H7B 0.0 . . ?
H7A O7 H7B 102.5 . . ?
O8' O8 H8B 134.3 . . ?
O8' O8' O8 100(5) 2 . ?
O8' O8' H8A 72.3 2 . ?
O8 O8' H8A 172.1 . . ?

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 C1 C2 C5 46.9(6) . . . . ?
O2 C1 C2 C5 -132.8(4) . . . . ?
O1 C1 C2 C3 -130.0(4) . . . . ?
O2 C1 C2 C3 50.3(6) . . . . ?
C5 C2 C3 C8 -0.7(7) . . . . ?
C1 C2 C3 C8 176.1(4) . . . . ?
C5 C2 C3 C4 -176.6(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C8 C3 C4 O4 -62.1(6) . . . . ?
C2 C3 C4 O4 113.9(5) . . . . ?
C8 C3 C4 O3 112.9(5) . . . . ?
C2 C3 C4 O3 -71.1(6) . . . . ?
C3 C2 C5 C6 0.1(7) . . . . ?
C1 C2 C5 C6 -176.9(4) . . . . ?
C2 C5 C6 N6 177.3(5) . . . . ?
C2 C5 C6 C7 1.5(7) . . . . ?
N6 C6 C7 C8 -179.3(4) . . . . ?
C5 C6 C7 C8 -2.5(7) . . . . ?
N6 C6 C7 N7 -1.2(5) . . . . ?
C5 C6 C7 N7 175.6(4) . . . . ?
C6 C7 C8 C3 1.8(7) . . . . ?
N7 C7 C8 C3 -175.8(5) . . . . ?
C2 C3 C8 C7 -0.2(7) . . . . ?
C4 C3 C8 C7 176.0(4) . . . . ?
N1 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C12 C15 179.4(5) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C15 C12 C13 C14 -178.6(5) . . . . ?
C12 C13 C14 N1 -1.0(8) . . . . ?
C11 C12 C15 N3 7.4(8) . . . . ?
C13 C12 C15 N3 -173.3(5) . . . . ?
C11 C12 C15 N2 -174.0(5) . . . . ?
C13 C12 C15 N2 5.3(7) . . . . ?
N2 C16 C17 C21 174.4(5) . . . . ?
N4 C16 C17 C21 -7.2(8) . . . . ?
N2 C16 C17 C18 -7.4(8) . . . . ?
N4 C16 C17 C18 171.0(5) . . . . ?
C21 C17 C18 C19 -0.2(8) . . . . ?
C16 C17 C18 C19 -178.5(5) . . . . ?
C17 C18 C19 N5 -0.5(9) . . . . ?
N5 C20 C21 C17 -1.0(8) . . . . ?
C18 C17 C21 C20 0.9(8) . . . . ?
C16 C17 C21 C20 179.2(5) . . . . ?
C11 C10 N1 C14 0.5(7) . . . . ?
C11 C10 N1 Co1 -172.4(4) . . . . ?
C13 C14 N1 C10 0.3(7) . . . . ?
C13 C14 N1 Co1 173.8(4) . . . . ?
O1 Co1 N1 C10 166.4(4) 7 . . . ?
O1 Co1 N1 C10 -13.6(4) . . . . ?
N7 Co1 N1 C10 -106.4(4) 6 . . . ?
N7 Co1 N1 C10 73.6(4) 4 . . . ?
N1 Co1 N1 C10 20(77) 7 . . . ?
O1 Co1 N1 C14 -6.3(3) 7 . . . ?
O1 Co1 N1 C14 173.7(3) . . . . ?
N7 Co1 N1 C14 80.8(4) 6 . . . ?
N7 Co1 N1 C14 -99.2(4) 4 . . . ?
N1 Co1 N1 C14 -153(77) 7 . . . ?
N4 C16 N2 C15 0.5(6) . . . . ?
C17 C16 N2 C15 179.1(5) . . . . ?
N3 C15 N2 C16 -1.0(6) . . . . ?
C12 C15 N2 C16 -179.8(5) . . . . ?
N2 C15 N3 N4 1.1(6) . . . . ?
C12 C15 N3 N4 179.8(5) . . . . ?
N2 C16 N4 N3 0.1(6) . . . . ?
C17 C16 N4 N3 -178.5(5) . . . . ?
C15 N3 N4 C16 -0.7(6) . . . . ?
C18 C19 N5 C20 0.5(8) . . . . ?
C18 C19 N5 Co2 179.6(4) . . . 3 ?
C21 C20 N5 C19 0.3(7) . . . . ?
C21 C20 N5 Co2 -178.9(4) . . . 3 ?
N7 C9 N6 C6 -1.7(6) . . . . ?
C5 C6 N6 C9 -174.6(5) . . . . ?
C7 C6 N6 C9 1.7(5) . . . . ?
N6 C9 N7 C7 0.9(5) . . . . ?
N6 C9 N7 Co1 171.1(3) . . . 4_545 ?
C8 C7 N7 C9 178.0(5) . . . . ?
C6 C7 N7 C9 0.2(5) . . . . ?
C8 C7 N7 Co1 9.8(8) . . . 4_545 ?
C6 C7 N7 Co1 -168.0(3) . . . 4_545 ?
O2 C1 O1 Co1 -15.1(7) . . . . ?
C2 C1 O1 Co1 165.2(3) . . . . ?
O1 Co1 O1 C1 147(100) 7 . . . ?
N7 Co1 O1 C1 48.3(5) 6 . . . ?
N7 Co1 O1 C1 -131.7(5) 4 . . . ?
N1 Co1 O1 C1 -47.5(5) . . . . ?
N1 Co1 O1 C1 132.5(5) 7 . . . ?
O1 C1 O2 Co2 176.6(3) . . . . ?
C2 C1 O2 Co2 -3.8(7) . . . . ?
O3 Co2 O2 C1 -47.3(4) . . . . ?
O3 Co2 O2 C1 132.7(4) 7_545 . . . ?
O2 Co2 O2 C1 57(26) 7_545 . . . ?
N5 Co2 O2 C1 -134.5(4) 5_655 . . . ?
N5 Co2 O2 C1 45.5(4) 3_445 . . . ?
O4 C4 O3 Co2 -145.0(4) . . . . ?
C3 C4 O3 Co2 40.3(6) . . . . ?
O3 Co2 O3 C4 -37(66) 7_545 . . . ?
O2 Co2 O3 C4 -156.3(4) 7_545 . . . ?
O2 Co2 O3 C4 23.7(4) . . . . ?
N5 Co2 O3 C4 110.0(4) 5_655 . . . ?
N5 Co2 O3 C4 -70.0(4) 3_445 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.076


