# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_section_title              
;Unprecedented trinodal 4-connected metal-organic
frameworks (MOFs) with 2-fold interpenetration
;
_publ_contact_author_name        'Prof. Jimin Zheng'
_publ_contact_author_email       JMZHENG@NANKAI.EDU.CN
loop_
_publ_author_name
'Jimin Zheng.'
'Stuart Batten'
'Yun-Xia Che.'
'Yan Qi.'

# Attachment '2005485.cif'

data_d:\crystal\2005485-2\shelxl
_database_code_depnum_ccdc_archive 'CCDC 665813'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H44 Co2 N16 S4'
_chemical_formula_weight         1043.05

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   37.034(7)
_cell_length_b                   11.725(2)
_cell_length_c                   23.127(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.75(3)
_cell_angle_gamma                90.00
_cell_volume                     9509(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26106
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4304
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8051
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43544
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10771
_reflns_number_gt                6680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAXIS-RAPID Auto'
_computing_cell_refinement       'RAXIS-RAPID Auto'
_computing_data_reduction        'RAXIS-RAPID Auto'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0488P)^2^+5.3395P] where P=(Fo^2^+2Fc^2^)/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         10771
_refine_ls_number_parameters     636
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.006

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
C1 C -0.07221(8) 0.4992(3) 0.37646(12) 0.0324(6) Uani 1 1 d . . .
C2 C 0.31813(9) 0.8172(3) 0.41350(13) 0.0365(7) Uani 1 1 d . . .
C3 C 0.17894(9) 1.1812(3) 0.34047(13) 0.0350(7) Uani 1 1 d . . .
C4 C 0.42967(8) 1.5182(3) 0.80313(11) 0.0302(6) Uani 1 1 d . . .
C5 C -0.02906(10) 0.2419(3) 0.45761(14) 0.0462(9) Uani 1 1 d . . .
H5 H -0.0476 0.2799 0.4267 0.055 Uiso 1 1 calc R . .
C6 C -0.02858(10) 0.1242(3) 0.45540(14) 0.0473(9) Uani 1 1 d . . .
H6 H -0.0468 0.0856 0.4243 0.057 Uiso 1 1 calc R . .
C7 C -0.00087(9) 0.0633(3) 0.49980(13) 0.0309(6) Uani 1 1 d . . .
C8 C 0.02445(8) 0.1283(3) 0.54502(13) 0.0342(7) Uani 1 1 d . . .
H8 H 0.0435 0.0925 0.5761 0.041 Uiso 1 1 calc R . .
C9 C 0.02151(8) 0.2457(3) 0.54420(13) 0.0331(7) Uani 1 1 d . . .
H9 H 0.0388 0.2863 0.5756 0.040 Uiso 1 1 calc R . .
C10 C 0.07476(9) 0.5306(3) 0.46702(13) 0.0396(8) Uani 1 1 d . . .
H10 H 0.0837 0.5869 0.4965 0.048 Uiso 1 1 calc R . .
C11 C 0.03965(9) 0.4041(3) 0.40903(13) 0.0435(8) Uani 1 1 d . . .
H11 H 0.0193 0.3556 0.3908 0.052 Uiso 1 1 calc R . .
C12 C 0.07208(10) 0.4106(3) 0.39428(13) 0.0477(9) Uani 1 1 d . . .
H12 H 0.0780 0.3683 0.3645 0.057 Uiso 1 1 calc R . .
C13 C 0.13227(9) 0.5281(4) 0.43235(15) 0.0539(11) Uani 1 1 d . . .
H13A H 0.1434 0.4700 0.4135 0.065 Uiso 1 1 calc R A 1
H13B H 0.1485 0.5367 0.4744 0.065 Uiso 1 1 calc R A 1
C14 C 0.1307(3) 0.6467(12) 0.3969(5) 0.075(4) Uani 0.450(9) 1 d PU B 1
H14A H 0.1211 0.7049 0.4179 0.090 Uiso 0.450(9) 1 calc PR B 1
H14B H 0.1566 0.6678 0.3999 0.090 Uiso 0.450(9) 1 calc PR B 1
C15 C 0.1085(3) 0.6483(12) 0.3350(5) 0.062(3) Uani 0.450(9) 1 d PU B 1
H15A H 0.0821 0.6391 0.3328 0.074 Uiso 0.450(9) 1 calc PR B 1
H15B H 0.1153 0.5818 0.3158 0.074 Uiso 0.450(9) 1 calc PR B 1
C16 C 0.11075(8) 0.7470(3) 0.29871(15) 0.0420(8) Uani 1 1 d . . .
H16A H 0.0980 0.8108 0.3105 0.050 Uiso 1 1 calc R B 1
H16B H 0.0975 0.7306 0.2560 0.050 Uiso 1 1 calc R B 1
C17 C 0.16922(8) 0.8704(3) 0.33526(13) 0.0359(7) Uani 1 1 d . . .
H17 H 0.1581 0.9283 0.3513 0.043 Uiso 1 1 calc R B .
C18 C 0.20916(9) 0.7709(3) 0.30892(13) 0.0382(7) Uani 1 1 d . . .
H18 H 0.2317 0.7460 0.3037 0.046 Uiso 1 1 calc R B .
C19 C 0.17565(9) 0.7162(3) 0.28862(14) 0.0420(8) Uani 1 1 d . B .
H19 H 0.1708 0.6482 0.2667 0.050 Uiso 1 1 calc R . .
C20 C 0.27753(8) 0.9532(3) 0.25569(12) 0.0322(7) Uani 1 1 d . . .
H20 H 0.2980 0.9228 0.2866 0.039 Uiso 1 1 calc R . .
C21 C 0.27884(8) 0.9519(3) 0.19623(11) 0.0320(7) Uani 1 1 d . . .
H21 H 0.2995 0.9194 0.1878 0.038 Uiso 1 1 calc R . .
C22 C 0.24902(8) 0.9997(3) 0.14957(10) 0.0286(6) Uani 1 1 d . . .
C23 C 0.21918(9) 1.0463(3) 0.16498(12) 0.0335(7) Uani 1 1 d . . .
H23 H 0.1990 1.0808 0.1353 0.040 Uiso 1 1 calc R . .
C24 C 0.21941(8) 1.0415(3) 0.22508(11) 0.0329(7) Uani 1 1 d . . .
H24 H 0.1986 1.0713 0.2343 0.040 Uiso 1 1 calc R . .
C25 C 0.24938(8) 1.0007(3) 0.08534(11) 0.0297(6) Uani 1 1 d . . .
C26 C 0.23804(9) 1.0964(3) 0.04895(12) 0.0384(8) Uani 1 1 d . . .
H26 H 0.2303 1.1620 0.0643 0.046 Uiso 1 1 calc R . .
C27 C 0.23841(9) 1.0929(3) -0.01105(12) 0.0360(7) Uani 1 1 d . . .
H27 H 0.2310 1.1580 -0.0349 0.043 Uiso 1 1 calc R . .
C28 C 0.25968(9) 0.9103(3) -0.00073(12) 0.0377(8) Uani 1 1 d . . .
H28 H 0.2670 0.8456 -0.0174 0.045 Uiso 1 1 calc R . .
C29 C 0.26071(9) 0.9063(3) 0.05974(12) 0.0391(8) Uani 1 1 d . . .
H29 H 0.2690 0.8408 0.0828 0.047 Uiso 1 1 calc R . .
C30 C 0.32607(9) 1.1216(3) 0.41588(13) 0.0365(7) Uani 1 1 d . . .
H30 H 0.3368 1.0648 0.4442 0.044 Uiso 1 1 calc R . .
C31 C 0.28648(9) 1.2188(3) 0.34660(13) 0.0381(7) Uani 1 1 d . . .
H31 H 0.2641 1.2427 0.3173 0.046 Uiso 1 1 calc R . .
C32 C 0.31991(9) 1.2740(3) 0.36125(14) 0.0432(8) Uani 1 1 d . . .
H32 H 0.3249 1.3417 0.3443 0.052 Uiso 1 1 calc R . .
C33 C 0.38431(8) 1.2428(3) 0.44073(15) 0.0443(8) Uani 1 1 d . . .
H33A H 0.3941 1.2950 0.4169 0.053 Uiso 1 1 calc R B 1
H33B H 0.4002 1.1752 0.4489 0.053 Uiso 1 1 calc R B 1
C34 C 0.3861(2) 1.3007(7) 0.5025(4) 0.0306(19) Uani 0.450(9) 1 d PU B 1
H34A H 0.4124 1.3169 0.5260 0.037 Uiso 0.450(9) 1 calc PR B 1
H34B H 0.3758 1.2491 0.5262 0.037 Uiso 0.450(9) 1 calc PR B 1
C35 C 0.3623(2) 1.4151(6) 0.4903(3) 0.0272(18) Uani 0.450(9) 1 d PU B 1
H35A H 0.3734 1.4691 0.4689 0.033 Uiso 0.450(9) 1 calc PR B 1
H35B H 0.3363 1.4002 0.4652 0.033 Uiso 0.450(9) 1 calc PR B 1
C36 C 0.36318(9) 1.4636(4) 0.55123(14) 0.0505(10) Uani 1 1 d . . .
H36A H 0.3458 1.5279 0.5445 0.061 Uiso 1 1 calc R B 1
H36B H 0.3544 1.4060 0.5737 0.061 Uiso 1 1 calc R B 1
C37 C 0.42160(8) 1.4699(3) 0.64480(12) 0.0362(7) Uani 1 1 d . . .
H37 H 0.4128 1.4201 0.6686 0.043 Uiso 1 1 calc R B .
C38 C 0.45670(9) 1.5830(3) 0.61456(13) 0.0448(9) Uani 1 1 d . . .
H38 H 0.4773 1.6271 0.6135 0.054 Uiso 1 1 calc R B .
C39 C 0.42358(10) 1.5731(4) 0.56840(14) 0.0506(9) Uani 1 1 d . B .
H39 H 0.4173 1.6090 0.5306 0.061 Uiso 1 1 calc R . .
C40 C 0.52729(9) 1.2624(3) 0.73704(13) 0.0354(7) Uani 1 1 d . . .
H40 H 0.5465 1.3019 0.7278 0.042 Uiso 1 1 calc R . .
C41 C 0.52832(8) 1.1454(3) 0.73675(12) 0.0324(7) Uani 1 1 d . . .
H41 H 0.5480 1.1078 0.7277 0.039 Uiso 1 1 calc R . .
C42 C 0.5000 1.0828(4) 0.7500 0.0293(9) Uani 1 2 d S . .
C43 C 0.5000 0.9562(4) 0.7500 0.0292(9) Uani 1 2 d S . .
C44 C 0.51533(8) 0.8930(3) 0.71245(12) 0.0332(7) Uani 1 1 d . . .
H44 H 0.5258 0.9302 0.6860 0.040 Uiso 1 1 calc R . .
C45 C 0.51508(8) 0.7758(3) 0.71437(12) 0.0331(7) Uani 1 1 d . . .
H45 H 0.5261 0.7363 0.6894 0.040 Uiso 1 1 calc R . .
C14' C 0.13084(18) 0.5739(6) 0.3694(3) 0.0336(16) Uani 0.550(9) 1 d PU B 2
H14C H 0.1183 0.5193 0.3379 0.040 Uiso 0.550(9) 1 calc PR B 2
H14D H 0.1565 0.5868 0.3683 0.040 Uiso 0.550(9) 1 calc PR B 2
C15' C 0.1082(2) 0.6878(7) 0.3587(3) 0.0326(17) Uani 0.550(9) 1 d PU B 2
H15C H 0.1187 0.7381 0.3933 0.039 Uiso 0.550(9) 1 calc PR B 2
H15D H 0.0818 0.6730 0.3547 0.039 Uiso 0.550(9) 1 calc PR B 2
C34' C 0.3858(2) 1.3479(10) 0.4772(5) 0.066(3) Uani 0.550(9) 1 d PU B 2
H34C H 0.4122 1.3624 0.5009 0.079 Uiso 0.550(9) 1 calc PR B 2
H34D H 0.3772 1.4113 0.4492 0.079 Uiso 0.550(9) 1 calc PR B 2
C35' C 0.3645(2) 1.3466(10) 0.5165(4) 0.071(3) Uani 0.550(9) 1 d PU B 2
H35C H 0.3747 1.2877 0.5468 0.085 Uiso 0.550(9) 1 calc PR B 2
H35D H 0.3386 1.3252 0.4934 0.085 Uiso 0.550(9) 1 calc PR B 2
Co1 Co 0.0000 0.5000 0.5000 0.02689(13) Uani 1 2 d S . .
Co2 Co 0.247785(10) 0.99586(3) 0.366684(14) 0.02511(10) Uani 1 1 d . . .
Co3 Co 0.5000 1.51502(5) 0.7500 0.02586(13) Uani 1 2 d S . .
N1 N -0.04422(7) 0.4983(2) 0.41693(10) 0.0357(6) Uani 1 1 d . . .
N2 N 0.29103(7) 0.8693(2) 0.39334(10) 0.0344(6) Uani 1 1 d . B .
N3 N 0.20499(7) 1.1232(2) 0.34904(10) 0.0349(6) Uani 1 1 d . B .
N4 N 0.45792(7) 1.5199(2) 0.79197(10) 0.0331(6) Uani 1 1 d . B .
N5 N -0.00468(7) 0.3048(2) 0.50110(10) 0.0321(6) Uani 1 1 d . . .
N6 N 0.04134(7) 0.4800(2) 0.45505(10) 0.0342(6) Uani 1 1 d . . .
N7 N 0.09429(7) 0.4909(3) 0.43144(10) 0.0411(7) Uani 1 1 d . B .
N8 N 0.15032(7) 0.7790(2) 0.30618(10) 0.0325(6) Uani 1 1 d . B .
N9 N 0.20527(6) 0.8688(2) 0.33845(9) 0.0292(5) Uani 1 1 d . B .
N10 N 0.24806(6) 0.9962(2) 0.27040(9) 0.0282(5) Uani 1 1 d . B .
N11 N 0.24875(7) 1.0020(2) -0.03632(9) 0.0311(5) Uani 1 1 d . . .
N12 N 0.29011(6) 1.1226(2) 0.38095(9) 0.0297(5) Uani 1 1 d . B .
N13 N 0.34516(7) 1.2112(2) 0.40586(10) 0.0335(6) Uani 1 1 d . B .
N14 N 0.40123(7) 1.5009(2) 0.58762(10) 0.0370(6) Uani 1 1 d . B .
N15 N 0.45546(7) 1.5186(2) 0.66307(10) 0.0328(6) Uani 1 1 d . B .
N16 N 0.5000 1.3234(3) 0.7500 0.0319(8) Uani 1 2 d S . .
N17 N 0.5000 0.7149(3) 0.7500 0.0281(7) Uani 1 2 d S . .
S1 S -0.11101(3) 0.50020(13) 0.31886(5) 0.0860(4) Uani 1 1 d . . .
S2 S 0.35650(3) 0.74036(11) 0.44209(6) 0.0872(4) Uani 1 1 d . . .
S3 S 0.14233(3) 1.26620(11) 0.32801(7) 0.0770(4) Uani 1 1 d . . .
S4 S 0.39066(3) 1.51603(12) 0.82056(5) 0.0694(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0404(16) 0.0249(17) 0.0348(14) 0.0028(12) 0.0160(13) 0.0039(14)
C2 0.0410(18) 0.0276(19) 0.0373(16) 0.0010(13) 0.0076(13) -0.0070(14)
C3 0.0394(17) 0.0288(19) 0.0428(16) -0.0024(13) 0.0218(14) -0.0071(14)
C4 0.0335(15) 0.0259(18) 0.0291(13) -0.0004(11) 0.0070(11) 0.0028(12)
C5 0.055(2) 0.028(2) 0.0438(18) 0.0024(14) -0.0019(15) 0.0007(16)
C6 0.058(2) 0.026(2) 0.0425(18) -0.0024(14) -0.0046(16) -0.0030(16)
C7 0.0404(16) 0.0217(17) 0.0334(13) 0.0003(12) 0.0160(12) -0.0016(14)
C8 0.0343(15) 0.0266(19) 0.0380(15) 0.0046(12) 0.0066(13) -0.0007(13)
C9 0.0331(15) 0.0237(18) 0.0407(15) -0.0021(12) 0.0094(12) -0.0038(13)
C10 0.0409(17) 0.041(2) 0.0411(16) -0.0034(13) 0.0187(14) -0.0051(15)
C11 0.0423(18) 0.049(2) 0.0377(16) -0.0111(14) 0.0110(14) -0.0028(16)
C12 0.051(2) 0.062(3) 0.0346(16) -0.0068(15) 0.0201(15) 0.0061(18)
C13 0.0361(18) 0.083(3) 0.0469(18) 0.0218(18) 0.0190(15) 0.0041(18)
C14 0.047(5) 0.105(12) 0.079(7) 0.024(7) 0.029(5) -0.022(6)
C15 0.045(5) 0.082(10) 0.057(7) 0.003(6) 0.013(5) -0.029(6)
C16 0.0257(15) 0.042(2) 0.0544(19) 0.0069(16) 0.0079(13) -0.0035(14)
C17 0.0346(16) 0.035(2) 0.0416(16) -0.0078(13) 0.0172(13) -0.0024(14)
C18 0.0363(16) 0.035(2) 0.0501(17) -0.0095(14) 0.0226(14) -0.0003(14)
C19 0.0485(19) 0.031(2) 0.0494(18) -0.0135(14) 0.0194(15) -0.0041(15)
C20 0.0320(15) 0.041(2) 0.0255(13) 0.0021(12) 0.0114(12) 0.0005(13)
C21 0.0390(16) 0.0322(19) 0.0291(14) -0.0014(11) 0.0171(12) 0.0038(13)
C22 0.0440(16) 0.0236(16) 0.0199(11) 0.0008(11) 0.0128(11) -0.0028(13)
C23 0.0387(16) 0.037(2) 0.0251(13) -0.0008(11) 0.0108(12) 0.0015(14)
C24 0.0361(16) 0.039(2) 0.0257(13) -0.0009(11) 0.0129(12) 0.0008(13)
C25 0.0405(15) 0.0290(17) 0.0221(11) 0.0004(12) 0.0139(11) -0.0011(14)
C26 0.061(2) 0.034(2) 0.0255(14) -0.0016(12) 0.0216(14) 0.0061(16)
C27 0.0554(19) 0.0297(19) 0.0268(14) 0.0045(11) 0.0187(13) 0.0036(15)
C28 0.061(2) 0.0292(19) 0.0295(14) -0.0007(12) 0.0237(14) 0.0056(15)
C29 0.063(2) 0.031(2) 0.0280(14) 0.0030(12) 0.0207(14) 0.0091(16)
C30 0.0387(16) 0.034(2) 0.0336(15) 0.0051(13) 0.0071(13) -0.0065(14)
C31 0.0426(17) 0.029(2) 0.0369(15) 0.0066(12) 0.0050(13) -0.0018(14)
C32 0.0466(19) 0.033(2) 0.0470(17) 0.0113(14) 0.0107(15) -0.0063(15)
C33 0.0298(15) 0.041(2) 0.062(2) -0.0085(16) 0.0139(14) -0.0061(15)
C34 0.031(4) 0.025(5) 0.031(4) 0.007(3) 0.002(3) 0.002(3)
C35 0.039(4) 0.022(4) 0.020(3) 0.005(2) 0.008(3) 0.002(3)
C36 0.0319(17) 0.070(3) 0.0466(18) -0.0166(17) 0.0078(14) -0.0019(16)
C37 0.0357(16) 0.038(2) 0.0322(14) -0.0004(12) 0.0079(12) -0.0036(14)
C38 0.0412(18) 0.059(3) 0.0344(16) 0.0047(15) 0.0120(14) -0.0128(17)
C39 0.052(2) 0.066(3) 0.0318(16) 0.0088(15) 0.0098(15) -0.0061(19)
C40 0.0387(16) 0.0258(19) 0.0442(16) -0.0009(13) 0.0169(13) -0.0034(14)
C41 0.0368(16) 0.0234(18) 0.0394(15) -0.0025(12) 0.0154(12) 0.0008(13)
C42 0.040(2) 0.019(2) 0.0267(19) 0.000 0.0082(17) 0.000
C43 0.035(2) 0.023(2) 0.031(2) 0.000 0.0116(17) 0.000
C44 0.0428(17) 0.0236(18) 0.0394(15) 0.0010(12) 0.0219(13) -0.0011(13)
C45 0.0400(16) 0.0256(18) 0.0387(15) -0.0023(12) 0.0198(13) 0.0015(13)
C14' 0.043(3) 0.027(4) 0.040(3) 0.004(3) 0.025(3) 0.006(3)
C15' 0.030(3) 0.033(4) 0.037(4) -0.004(3) 0.015(3) 0.007(3)
C34' 0.045(4) 0.087(9) 0.065(6) -0.023(5) 0.016(4) -0.022(5)
C35' 0.048(4) 0.097(9) 0.067(5) -0.037(5) 0.018(4) -0.033(5)
Co1 0.0276(3) 0.0247(3) 0.0286(2) -0.0002(2) 0.0094(2) -0.0007(2)
Co2 0.02916(19) 0.0270(2) 0.02062(16) -0.00052(15) 0.01008(14) -0.00254(17)
Co3 0.0268(3) 0.0235(3) 0.0275(2) 0.000 0.0090(2) 0.000
N1 0.0437(14) 0.0284(16) 0.0323(12) 0.0015(11) 0.0085(11) -0.0002(12)
N2 0.0370(14) 0.0329(17) 0.0328(12) 0.0029(11) 0.0107(11) -0.0020(12)
N3 0.0387(14) 0.0341(17) 0.0346(13) -0.0013(11) 0.0153(11) 0.0009(12)
N4 0.0371(14) 0.0267(16) 0.0374(12) 0.0020(10) 0.0148(11) 0.0021(11)
N5 0.0355(13) 0.0236(15) 0.0383(12) 0.0011(11) 0.0135(11) -0.0006(11)
N6 0.0372(13) 0.0315(17) 0.0355(12) -0.0029(10) 0.0141(10) -0.0013(11)
N7 0.0377(14) 0.055(2) 0.0348(12) 0.0070(13) 0.0182(11) 0.0032(14)
N8 0.0318(13) 0.0296(16) 0.0350(12) -0.0002(10) 0.0090(10) -0.0048(11)
N9 0.0305(12) 0.0308(15) 0.0278(11) -0.0039(9) 0.0115(10) -0.0046(11)
N10 0.0323(12) 0.0326(15) 0.0212(10) -0.0008(10) 0.0106(9) -0.0038(11)
N11 0.0448(14) 0.0304(15) 0.0204(10) 0.0000(10) 0.0136(9) 0.0002(12)
N12 0.0336(13) 0.0292(15) 0.0268(11) 0.0027(10) 0.0101(10) -0.0024(11)
N13 0.0314(13) 0.0293(16) 0.0396(13) -0.0025(10) 0.0113(11) -0.0036(11)
N14 0.0327(12) 0.0464(18) 0.0300(11) -0.0077(12) 0.0075(10) -0.0021(13)
N15 0.0321(12) 0.0354(17) 0.0309(11) -0.0015(10) 0.0100(10) -0.0012(11)
N16 0.0362(19) 0.021(2) 0.0377(18) 0.000 0.0112(15) 0.000
N17 0.0326(18) 0.017(2) 0.0335(17) 0.000 0.0093(14) 0.000
S1 0.0465(6) 0.1357(13) 0.0579(6) 0.0161(7) -0.0083(5) 0.0046(7)
S2 0.0488(6) 0.0513(8) 0.1281(11) -0.0002(7) -0.0182(6) 0.0112(5)
S3 0.0511(6) 0.0492(8) 0.1424(11) 0.0136(7) 0.0474(6) 0.0140(5)
S4 0.0354(5) 0.1141(11) 0.0646(6) -0.0011(6) 0.0245(4) 0.0024(6)

_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
C1 N1 1.152(4) . ?
C1 S1 1.615(3) . ?
C2 N2 1.139(4) . ?
C2 S2 1.632(3) . ?
C3 N3 1.144(4) . ?
C3 S3 1.632(3) . ?
C4 N4 1.155(4) . ?
C4 S4 1.620(3) . ?
C5 N5 1.337(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C7 C7 1.487(6) 5_556 ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 N5 1.339(4) . ?
C9 H9 0.9300 . ?
C10 N6 1.319(4) . ?
C10 N7 1.342(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(5) . ?
C11 N6 1.374(4) . ?
C11 H11 0.9300 . ?
C12 N7 1.359(4) . ?
C12 H12 0.9300 . ?
C13 N7 1.466(4) . ?
C13 C14' 1.536(6) . ?
C13 C14 1.605(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.403(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.448(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N8 1.468(4) . ?
C16 C15' 1.580(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N9 1.314(4) . ?
C17 N8 1.337(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.341(4) . ?
C18 N9 1.366(4) . ?
C18 H18 0.9300 . ?
C19 N8 1.354(4) . ?
C19 H19 0.9300 . ?
C20 N10 1.341(4) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 C25 1.490(3) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 N10 1.339(4) . ?
C24 H24 0.9300 . ?
C25 C29 1.382(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.393(4) . ?
C26 H26 0.9300 . ?
C27 N11 1.330(4) . ?
C27 H27 0.9300 . ?
C28 N11 1.335(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N12 1.317(4) . ?
C30 N13 1.327(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.340(4) . ?
C31 N12 1.362(4) . ?
C31 H31 0.9300 . ?
C32 N13 1.364(4) . ?
C32 H32 0.9300 . ?
C33 N13 1.462(4) . ?
C33 C34' 1.484(10) . ?
C33 C34 1.564(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.579(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.511(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N14 1.457(4) . ?
C36 C35' 1.599(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 N15 1.318(4) . ?
C37 N14 1.345(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.347(4) . ?
C38 N15 1.365(4) . ?
C38 H38 0.9300 . ?
C39 N14 1.355(4) . ?
C39 H39 0.9300 . ?
C40 N16 1.348(4) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(4) . ?
C41 H41 0.9300 . ?
C42 C41 1.393(4) 2_656 ?
C42 C43 1.484(6) . ?
C43 C44 1.394(4) . ?
C43 C44 1.394(4) 2_656 ?
C44 C45 1.376(4) . ?
C44 H44 0.9300 . ?
C45 N17 1.340(3) . ?
C45 H45 0.9300 . ?
C14' C15' 1.553(10) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C34' C35' 1.380(13) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
Co1 N1 2.086(2) . ?
Co1 N1 2.086(2) 5_566 ?
Co1 N6 2.122(3) . ?
Co1 N6 2.122(2) 5_566 ?
Co1 N5 2.296(3) 5_566 ?
Co1 N5 2.296(3) . ?
Co2 N12 2.107(2) . ?
Co2 N9 2.113(2) . ?
Co2 N3 2.120(3) . ?
Co2 N2 2.125(3) . ?
Co2 N10 2.230(2) . ?
Co2 N11 2.232(2) 6_576 ?
Co3 N4 2.085(3) . ?
Co3 N4 2.085(3) 2_656 ?
Co3 N15 2.152(2) . ?
Co3 N15 2.152(2) 2_656 ?
Co3 N16 2.247(4) . ?
Co3 N17 2.344(3) 1_565 ?
N11 Co2 2.232(2) 6_575 ?
N16 C40 1.348(4) 2_656 ?
N17 C45 1.340(3) 2_656 ?
N17 Co3 2.344(3) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S1 179.0(3) . . ?
N2 C2 S2 178.9(3) . . ?
N3 C3 S3 178.8(3) . . ?
N4 C4 S4 178.6(2) . . ?
N5 C5 C6 124.5(3) . . ?
N5 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 115.7(3) . . ?
C8 C7 C7 121.8(3) . 5_556 ?
C6 C7 C7 122.5(3) . 5_556 ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N5 C9 C8 124.2(3) . . ?
N5 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
N6 C10 N7 111.7(3) . . ?
N6 C10 H10 124.2 . . ?
N7 C10 H10 124.2 . . ?
C12 C11 N6 109.6(3) . . ?
C12 C11 H11 125.2 . . ?
N6 C11 H11 125.2 . . ?
C11 C12 N7 106.6(3) . . ?
C11 C12 H12 126.7 . . ?
N7 C12 H12 126.7 . . ?
N7 C13 C14' 110.5(3) . . ?
N7 C13 C14 111.9(4) . . ?
C14' C13 C14 39.5(5) . . ?
N7 C13 H13A 109.2 . . ?
C14' C13 H13A 73.2 . . ?
C14 C13 H13A 109.3 . . ?
N7 C13 H13B 109.2 . . ?
C14' C13 H13B 137.1 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 116.4(11) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 C16 118.6(11) . . ?
C14 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
C14 C15 H15B 107.8 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 N8 112.2(5) . . ?
C15 C16 C15' 27.0(5) . . ?
N8 C16 C15' 110.3(4) . . ?
C15 C16 H16A 109.2 . . ?
N8 C16 H16A 109.2 . . ?
C15' C16 H16A 85.4 . . ?
C15 C16 H16B 109.1 . . ?
N8 C16 H16B 109.2 . . ?
C15' C16 H16B 130.8 . . ?
H16A C16 H16B 107.9 . . ?
N9 C17 N8 112.0(3) . . ?
N9 C17 H17 124.0 . . ?
N8 C17 H17 124.0 . . ?
C19 C18 N9 110.0(3) . . ?
C19 C18 H18 125.0 . . ?
N9 C18 H18 125.0 . . ?
C18 C19 N8 106.7(3) . . ?
C18 C19 H19 126.7 . . ?
N8 C19 H19 126.7 . . ?
N10 C20 C21 123.0(3) . . ?
N10 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C25 121.3(2) . . ?
C21 C22 C25 121.2(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N10 C24 C23 123.2(3) . . ?
N10 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C29 C25 C26 117.6(2) . . ?
C29 C25 C22 121.5(3) . . ?
C26 C25 C22 120.9(3) . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N11 C27 C26 123.9(3) . . ?
N11 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
N11 C28 C29 123.6(3) . . ?
N11 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C25 C29 C28 119.4(3) . . ?
C25 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N12 C30 N13 112.1(3) . . ?
N12 C30 H30 124.0 . . ?
N13 C30 H30 123.9 . . ?
C32 C31 N12 110.0(3) . . ?
C32 C31 H31 125.0 . . ?
N12 C31 H31 125.0 . . ?
C31 C32 N13 106.5(3) . . ?
C31 C32 H32 126.8 . . ?
N13 C32 H32 126.8 . . ?
N13 C33 C34' 111.9(4) . . ?
N13 C33 C34 110.9(4) . . ?
C34' C33 C34 30.4(4) . . ?
N13 C33 H33A 109.5 . . ?
C34' C33 H33A 81.3 . . ?
C34 C33 H33A 109.5 . . ?
N13 C33 H33B 109.5 . . ?
C34' C33 H33B 131.3 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.3(6) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 108.0(6) . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
N14 C36 C35 112.2(4) . . ?
N14 C36 C35' 111.6(4) . . ?
C35 C36 C35' 37.1(4) . . ?
N14 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35' C36 H36A 135.3 . . ?
N14 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35' C36 H36B 75.1 . . ?
H36A C36 H36B 107.9 . . ?
N15 C37 N14 111.9(3) . . ?
N15 C37 H37 124.0 . . ?
N14 C37 H37 124.0 . . ?
C39 C38 N15 109.9(3) . . ?
C39 C38 H38 125.0 . . ?
N15 C38 H38 125.0 . . ?
C38 C39 N14 106.9(3) . . ?
C38 C39 H39 126.6 . . ?
N14 C39 H39 126.6 . . ?
N16 C40 C41 123.7(3) . . ?
N16 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C41 116.4(4) 2_656 . ?
C41 C42 C43 121.8(2) 2_656 . ?
C41 C42 C43 121.8(2) . . ?
C44 C43 C44 115.8(4) . 2_656 ?
C44 C43 C42 122.1(2) . . ?
C44 C43 C42 122.1(2) 2_656 . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N17 C45 C44 124.1(3) . . ?
N17 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
C13 C14' C15' 107.8(5) . . ?
C13 C14' H14C 110.1 . . ?
C15' C14' H14C 110.1 . . ?
C13 C14' H14D 110.2 . . ?
C15' C14' H14D 110.2 . . ?
H14C C14' H14D 108.5 . . ?
C14' C15' C16 109.7(5) . . ?
C14' C15' H15C 109.7 . . ?
C16 C15' H15C 109.7 . . ?
C14' C15' H15D 109.8 . . ?
C16 C15' H15D 109.7 . . ?
H15C C15' H15D 108.2 . . ?
C35' C34' C33 116.1(9) . . ?
C35' C34' H34C 108.3 . . ?
C33 C34' H34C 108.3 . . ?
C35' C34' H34D 108.2 . . ?
C33 C34' H34D 108.2 . . ?
H34C C34' H34D 107.4 . . ?
C34' C35' C36 115.9(9) . . ?
C34' C35' H35C 108.2 . . ?
C36 C35' H35C 108.3 . . ?
C34' C35' H35D 108.3 . . ?
C36 C35' H35D 108.3 . . ?
H35C C35' H35D 107.4 . . ?
N1 Co1 N1 180.000(1) . 5_566 ?
N1 Co1 N6 91.39(9) . . ?
N1 Co1 N6 88.61(9) 5_566 . ?
N1 Co1 N6 88.61(9) . 5_566 ?
N1 Co1 N6 91.39(9) 5_566 5_566 ?
N6 Co1 N6 180.00(7) . 5_566 ?
N1 Co1 N5 92.23(9) . 5_566 ?
N1 Co1 N5 87.77(9) 5_566 5_566 ?
N6 Co1 N5 92.04(9) . 5_566 ?
N6 Co1 N5 87.96(9) 5_566 5_566 ?
N1 Co1 N5 87.77(9) . . ?
N1 Co1 N5 92.23(9) 5_566 . ?
N6 Co1 N5 87.96(9) . . ?
N6 Co1 N5 92.04(9) 5_566 . ?
N5 Co1 N5 180.0 5_566 . ?
N12 Co2 N9 171.28(8) . . ?
N12 Co2 N3 90.35(10) . . ?
N9 Co2 N3 90.03(10) . . ?
N12 Co2 N2 89.63(10) . . ?
N9 Co2 N2 90.82(10) . . ?
N3 Co2 N2 174.50(9) . . ?
N12 Co2 N10 85.01(9) . . ?
N9 Co2 N10 86.27(9) . . ?
N3 Co2 N10 92.84(9) . . ?
N2 Co2 N10 92.64(9) . . ?
N12 Co2 N11 93.66(9) . 6_576 ?
N9 Co2 N11 95.06(9) . 6_576 ?
N3 Co2 N11 87.42(9) . 6_576 ?
N2 Co2 N11 87.09(9) . 6_576 ?
N10 Co2 N11 178.64(9) . 6_576 ?
N4 Co3 N4 176.86(14) . 2_656 ?
N4 Co3 N15 88.35(9) . . ?
N4 Co3 N15 91.59(9) 2_656 . ?
N4 Co3 N15 91.59(9) . 2_656 ?
N4 Co3 N15 88.35(9) 2_656 2_656 ?
N15 Co3 N15 177.79(14) . 2_656 ?
N4 Co3 N16 91.57(7) . . ?
N4 Co3 N16 91.57(7) 2_656 . ?
N15 Co3 N16 91.11(7) . . ?
N15 Co3 N16 91.11(7) 2_656 . ?
N4 Co3 N17 88.43(7) . 1_565 ?
N4 Co3 N17 88.43(7) 2_656 1_565 ?
N15 Co3 N17 88.89(7) . 1_565 ?
N15 Co3 N17 88.89(7) 2_656 1_565 ?
N16 Co3 N17 180.000(2) . 1_565 ?
C1 N1 Co1 169.5(2) . . ?
C2 N2 Co2 167.5(3) . . ?
C3 N3 Co2 171.3(3) . . ?
C4 N4 Co3 165.8(2) . . ?
C5 N5 C9 115.3(3) . . ?
C5 N5 Co1 125.2(2) . . ?
C9 N5 Co1 119.01(19) . . ?
C10 N6 C11 105.1(3) . . ?
C10 N6 Co1 128.6(2) . . ?
C11 N6 Co1 126.2(2) . . ?
C10 N7 C12 107.0(3) . . ?
C10 N7 C13 126.3(3) . . ?
C12 N7 C13 126.7(3) . . ?
C17 N8 C19 106.6(2) . . ?
C17 N8 C16 127.3(3) . . ?
C19 N8 C16 126.0(3) . . ?
C17 N9 C18 104.6(3) . . ?
C17 N9 Co2 130.6(2) . . ?
C18 N9 Co2 124.0(2) . . ?
C24 N10 C20 117.1(2) . . ?
C24 N10 Co2 121.70(18) . . ?
C20 N10 Co2 121.18(17) . . ?
C27 N11 C28 116.6(2) . . ?
C27 N11 Co2 121.24(19) . 6_575 ?
C28 N11 Co2 122.18(19) . 6_575 ?
C30 N12 C31 104.8(3) . . ?
C30 N12 Co2 130.1(2) . . ?
C31 N12 Co2 124.32(19) . . ?
C30 N13 C32 106.6(2) . . ?
C30 N13 C33 126.4(3) . . ?
C32 N13 C33 126.7(3) . . ?
C37 N14 C39 106.4(2) . . ?
C37 N14 C36 128.3(3) . . ?
C39 N14 C36 125.3(3) . . ?
C37 N15 C38 104.8(2) . . ?
C37 N15 Co3 131.0(2) . . ?
C38 N15 Co3 124.1(2) . . ?
C40 N16 C40 116.0(4) 2_656 . ?
C40 N16 Co3 122.02(19) 2_656 . ?
C40 N16 Co3 122.02(19) . . ?
C45 N17 C45 115.7(4) . 2_656 ?
C45 N17 Co3 122.17(18) . 1_545 ?
C45 N17 Co3 122.17(18) 2_656 1_545 ?

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
N5 C5 C6 C7 -1.4(6) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C5 C6 C7 C7 179.4(4) . . . 5_556 ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C7 C8 C9 -178.4(3) 5_556 . . . ?
C7 C8 C9 N5 -0.8(5) . . . . ?
N6 C11 C12 N7 0.2(4) . . . . ?
N7 C13 C14 C15 -59.4(13) . . . . ?
C14' C13 C14 C15 36.6(10) . . . . ?
C13 C14 C15 C16 -170.7(8) . . . . ?
C14 C15 C16 N8 49.0(15) . . . . ?
C14 C15 C16 C15' -42.5(12) . . . . ?
N9 C18 C19 N8 -0.9(4) . . . . ?
N10 C20 C21 C22 1.8(5) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C20 C21 C22 C25 179.7(3) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C25 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C24 N10 2.0(5) . . . . ?
C23 C22 C25 C29 -137.3(3) . . . . ?
C21 C22 C25 C29 42.8(4) . . . . ?
C23 C22 C25 C26 42.2(4) . . . . ?
C21 C22 C25 C26 -137.7(3) . . . . ?
C29 C25 C26 C27 0.3(5) . . . . ?
C22 C25 C26 C27 -179.2(3) . . . . ?
C25 C26 C27 N11 0.6(5) . . . . ?
C26 C25 C29 C28 -1.1(5) . . . . ?
C22 C25 C29 C28 178.4(3) . . . . ?
N11 C28 C29 C25 1.1(5) . . . . ?
N12 C31 C32 N13 -0.1(4) . . . . ?
N13 C33 C34 C35 -62.6(8) . . . . ?
C34' C33 C34 C35 35.3(8) . . . . ?
C33 C34 C35 C36 176.8(5) . . . . ?
C34 C35 C36 N14 67.0(7) . . . . ?
C34 C35 C36 C35' -29.9(6) . . . . ?
N15 C38 C39 N14 -0.5(4) . . . . ?
N16 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C41 -0.18(19) . . . 2_656 ?
C40 C41 C42 C43 179.82(19) . . . . ?
C41 C42 C43 C44 150.04(19) 2_656 . . . ?
C41 C42 C43 C44 -29.96(19) . . . . ?
C41 C42 C43 C44 -29.96(19) 2_656 . . 2_656 ?
C41 C42 C43 C44 150.04(19) . . . 2_656 ?
C44 C43 C44 C45 -0.7(2) 2_656 . . . ?
C42 C43 C44 C45 179.3(2) . . . . ?
C43 C44 C45 N17 1.4(4) . . . . ?
N7 C13 C14' C15' 69.1(6) . . . . ?
C14 C13 C14' C15' -31.0(6) . . . . ?
C13 C14' C15' C16 172.3(4) . . . . ?
C15 C16 C15' C14' 34.9(12) . . . . ?
N8 C16 C15' C14' -64.3(7) . . . . ?
N13 C33 C34' C35' 55.0(12) . . . . ?
C34 C33 C34' C35' -39.4(10) . . . . ?
C33 C34' C35' C36 -174.8(6) . . . . ?
N14 C36 C35' C34' -58.7(11) . . . . ?
C35 C36 C35' C34' 40.0(8) . . . . ?
S1 C1 N1 Co1 177(100) . . . . ?
N1 Co1 N1 C1 156(100) 5_566 . . . ?
N6 Co1 N1 C1 179(100) . . . . ?
N6 Co1 N1 C1 -0.8(14) 5_566 . . . ?
N5 Co1 N1 C1 -88.7(14) 5_566 . . . ?
N5 Co1 N1 C1 91.3(14) . . . . ?
S2 C2 N2 Co2 162(100) . . . . ?
N12 Co2 N2 C2 26.4(11) . . . . ?
N9 Co2 N2 C2 -162.3(11) . . . . ?
N3 Co2 N2 C2 -63.4(17) . . . . ?
N10 Co2 N2 C2 111.4(11) . . . . ?
N11 Co2 N2 C2 -67.3(11) 6_576 . . . ?
S3 C3 N3 Co2 -179(100) . . . . ?
N12 Co2 N3 C3 -165.1(16) . . . . ?
N9 Co2 N3 C3 23.6(16) . . . . ?
N2 Co2 N3 C3 -75(2) . . . . ?
N10 Co2 N3 C3 109.9(16) . . . . ?
N11 Co2 N3 C3 -71.4(16) 6_576 . . . ?
S4 C4 N4 Co3 175(100) . . . . ?
N4 Co3 N4 C4 100.4(10) 2_656 . . . ?
N15 Co3 N4 C4 11.4(10) . . . . ?
N15 Co3 N4 C4 -170.8(10) 2_656 . . . ?
N16 Co3 N4 C4 -79.6(10) . . . . ?
N17 Co3 N4 C4 100.4(10) 1_565 . . . ?
C6 C5 N5 C9 0.3(5) . . . . ?
C6 C5 N5 Co1 172.1(3) . . . . ?
C8 C9 N5 C5 0.8(5) . . . . ?
C8 C9 N5 Co1 -171.6(2) . . . . ?
N1 Co1 N5 C5 0.8(3) . . . . ?
N1 Co1 N5 C5 -179.2(3) 5_566 . . . ?
N6 Co1 N5 C5 -90.7(3) . . . . ?
N6 Co1 N5 C5 89.3(3) 5_566 . . . ?
N5 Co1 N5 C5 -153(100) 5_566 . . . ?
N1 Co1 N5 C9 172.3(2) . . . . ?
N1 Co1 N5 C9 -7.7(2) 5_566 . . . ?
N6 Co1 N5 C9 80.8(2) . . . . ?
N6 Co1 N5 C9 -99.2(2) 5_566 . . . ?
N5 Co1 N5 C9 18(100) 5_566 . . . ?
N7 C10 N6 C11 -0.2(4) . . . . ?
N7 C10 N6 Co1 175.8(2) . . . . ?
C12 C11 N6 C10 0.0(4) . . . . ?
C12 C11 N6 Co1 -176.1(2) . . . . ?
N1 Co1 N6 C10 138.8(3) . . . . ?
N1 Co1 N6 C10 -41.2(3) 5_566 . . . ?
N6 Co1 N6 C10 -53(100) 5_566 . . . ?
N5 Co1 N6 C10 46.5(3) 5_566 . . . ?
N5 Co1 N6 C10 -133.5(3) . . . . ?
N1 Co1 N6 C11 -45.9(3) . . . . ?
N1 Co1 N6 C11 134.1(3) 5_566 . . . ?
N6 Co1 N6 C11 122(100) 5_566 . . . ?
N5 Co1 N6 C11 -138.2(3) 5_566 . . . ?
N5 Co1 N6 C11 41.8(3) . . . . ?
N6 C10 N7 C12 0.3(4) . . . . ?
N6 C10 N7 C13 179.8(3) . . . . ?
C11 C12 N7 C10 -0.3(4) . . . . ?
C11 C12 N7 C13 -179.8(3) . . . . ?
C14' C13 N7 C10 -121.2(4) . . . . ?
C14 C13 N7 C10 -78.7(7) . . . . ?
C14' C13 N7 C12 58.2(5) . . . . ?
C14 C13 N7 C12 100.8(7) . . . . ?
N9 C17 N8 C19 -1.3(3) . . . . ?
N9 C17 N8 C16 174.2(3) . . . . ?
C18 C19 N8 C17 1.3(4) . . . . ?
C18 C19 N8 C16 -174.3(3) . . . . ?
C15 C16 N8 C17 -108.9(7) . . . . ?
C15' C16 N8 C17 -79.9(5) . . . . ?
C15 C16 N8 C19 65.7(7) . . . . ?
C15' C16 N8 C19 94.7(4) . . . . ?
N8 C17 N9 C18 0.7(3) . . . . ?
N8 C17 N9 Co2 170.35(18) . . . . ?
C19 C18 N9 C17 0.1(4) . . . . ?
C19 C18 N9 Co2 -170.4(2) . . . . ?
N12 Co2 N9 C17 -114.4(6) . . . . ?
N3 Co2 N9 C17 -21.9(3) . . . . ?
N2 Co2 N9 C17 152.7(3) . . . . ?
N10 Co2 N9 C17 -114.7(3) . . . . ?
N11 Co2 N9 C17 65.5(3) 6_576 . . . ?
N12 Co2 N9 C18 53.5(7) . . . . ?
N3 Co2 N9 C18 146.0(2) . . . . ?
N2 Co2 N9 C18 -39.4(2) . . . . ?
N10 Co2 N9 C18 53.2(2) . . . . ?
N11 Co2 N9 C18 -126.6(2) 6_576 . . . ?
C23 C24 N10 C20 -0.5(4) . . . . ?
C23 C24 N10 Co2 178.0(2) . . . . ?
C21 C20 N10 C24 -1.4(5) . . . . ?
C21 C20 N10 Co2 -179.9(2) . . . . ?
N12 Co2 N10 C24 -107.3(2) . . . . ?
N9 Co2 N10 C24 72.7(2) . . . . ?
N3 Co2 N10 C24 -17.2(2) . . . . ?
N2 Co2 N10 C24 163.4(2) . . . . ?
N11 Co2 N10 C24 -118(4) 6_576 . . . ?
N12 Co2 N10 C20 71.2(2) . . . . ?
N9 Co2 N10 C20 -108.9(2) . . . . ?
N3 Co2 N10 C20 161.3(2) . . . . ?
N2 Co2 N10 C20 -18.2(2) . . . . ?
N11 Co2 N10 C20 60(4) 6_576 . . . ?
C26 C27 N11 C28 -0.7(5) . . . . ?
C26 C27 N11 Co2 179.3(2) . . . 6_575 ?
C29 C28 N11 C27 -0.1(5) . . . . ?
C29 C28 N11 Co2 179.8(2) . . . 6_575 ?
N13 C30 N12 C31 0.3(4) . . . . ?
N13 C30 N12 Co2 170.72(19) . . . . ?
C32 C31 N12 C30 -0.1(4) . . . . ?
C32 C31 N12 Co2 -171.3(2) . . . . ?
N9 Co2 N12 C30 -116.9(6) . . . . ?
N3 Co2 N12 C30 150.6(3) . . . . ?
N2 Co2 N12 C30 -23.9(3) . . . . ?
N10 Co2 N12 C30 -116.5(3) . . . . ?
N11 Co2 N12 C30 63.2(3) 6_576 . . . ?
N9 Co2 N12 C31 51.9(7) . . . . ?
N3 Co2 N12 C31 -40.6(2) . . . . ?
N2 Co2 N12 C31 144.9(2) . . . . ?
N10 Co2 N12 C31 52.3(2) . . . . ?
N11 Co2 N12 C31 -128.0(2) 6_576 . . . ?
N12 C30 N13 C32 -0.3(4) . . . . ?
N12 C30 N13 C33 173.3(3) . . . . ?
C31 C32 N13 C30 0.2(4) . . . . ?
C31 C32 N13 C33 -173.4(3) . . . . ?
C34' C33 N13 C30 -110.4(6) . . . . ?
C34 C33 N13 C30 -77.7(5) . . . . ?
C34' C33 N13 C32 62.0(6) . . . . ?
C34 C33 N13 C32 94.7(5) . . . . ?
N15 C37 N14 C39 0.3(4) . . . . ?
N15 C37 N14 C36 178.5(3) . . . . ?
C38 C39 N14 C37 0.2(4) . . . . ?
C38 C39 N14 C36 -178.1(3) . . . . ?
C35 C36 N14 C37 -125.2(4) . . . . ?
C35' C36 N14 C37 -85.0(6) . . . . ?
C35 C36 N14 C39 52.7(6) . . . . ?
C35' C36 N14 C39 92.9(6) . . . . ?
N14 C37 N15 C38 -0.6(4) . . . . ?
N14 C37 N15 Co3 175.4(2) . . . . ?
C39 C38 N15 C37 0.7(4) . . . . ?
C39 C38 N15 Co3 -175.6(2) . . . . ?
N4 Co3 N15 C37 -37.7(3) . . . . ?
N4 Co3 N15 C37 145.4(3) 2_656 . . . ?
N15 Co3 N15 C37 -126.2(3) 2_656 . . . ?
N16 Co3 N15 C37 53.8(3) . . . . ?
N17 Co3 N15 C37 -126.2(3) 1_565 . . . ?
N4 Co3 N15 C38 137.6(3) . . . . ?
N4 Co3 N15 C38 -39.3(3) 2_656 . . . ?
N15 Co3 N15 C38 49.1(3) 2_656 . . . ?
N16 Co3 N15 C38 -130.9(3) . . . . ?
N17 Co3 N15 C38 49.1(3) 1_565 . . . ?
C41 C40 N16 C40 -0.2(2) . . . 2_656 ?
C41 C40 N16 Co3 179.8(2) . . . . ?
N4 Co3 N16 C40 11.79(15) . . . 2_656 ?
N4 Co3 N16 C40 -168.21(15) 2_656 . . 2_656 ?
N15 Co3 N16 C40 -76.59(15) . . . 2_656 ?
N15 Co3 N16 C40 103.41(15) 2_656 . . 2_656 ?
N17 Co3 N16 C40 76(100) 1_565 . . 2_656 ?
N4 Co3 N16 C40 -168.21(15) . . . . ?
N4 Co3 N16 C40 11.79(15) 2_656 . . . ?
N15 Co3 N16 C40 103.41(15) . . . . ?
N15 Co3 N16 C40 -76.59(15) 2_656 . . . ?
N17 Co3 N16 C40 -104(100) 1_565 . . . ?
C44 C45 N17 C45 -0.7(2) . . . 2_656 ?
C44 C45 N17 Co3 179.3(2) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.065