# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Jaume Veciana'
_publ_contact_author_address     
;
Laboratori de Materials Organics
Institut de Ciencia de Materials de Barcelona (CSIC)
Campus Universitari de Bellaterra
Cerdanyola
Catalunya
08193
SPAIN
;

_publ_contact_author_email       VECIANAJ@ICMAB.ES

_publ_section_title              
;
A new (63).(69.81) non-interpenetrated paramagnetic
network with helical nanochannels based on a tricarboxylic
perchlorotriphenylmethyl radical
;
loop_
_publ_author_name
'Jaume Veciana'
'Daniel Maspoch'
'Concepcio Rovira'
'Daniel Ruiz-Molina'
'Klaus Wurst'

data_mor
_database_code_depnum_ccdc_archive 'CCDC 224920'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H54 Cl12 Co N2 O17'
_chemical_formula_weight         1367.22

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'
Cl Cl 0.1484 0.1585 '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           orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   29.312(4)
_cell_length_b                   15.887(2)
_cell_length_c                   16.428(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7650.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10641
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      20.0

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2796
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       phi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10784
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         19.00
_reflns_number_total             2687
_reflns_number_gt                1635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kappa CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
low diffraction because of higly disordered solvent molecules. In the
asymmetric unit is a half molecule, completed by a 2-fold axis. The
tricarboxymethyl radical is partially disordered in a 1:1 manner by the
2-fold axis, which goes to the central methyl C-atom C6 and the Co bounded
O-atom O1. This disorder generates two partial overlying rings with two
directions for the carboxylic group. Because of the disorder two solvent
molecules of water and one ethanol were refined with half occupation and
also an other ethanol nearby the 2-fold axis. All solvent atom were refined
isotropically, no H-atoms found or calculated.
;

_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2687
_refine_ls_number_parameters     344
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1363
_refine_ls_wR_factor_ref         0.3783
_refine_ls_wR_factor_gt          0.3477
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_restrained_S_all      1.360
_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 0.49178(12) 0.2500 0.2500 0.1026(18) Uani 1 2 d S . .
N1 N 0.4925(6) 0.3459(9) 0.3484(8) 0.111(5) Uani 1 1 d . . .
O1 O 0.5622(8) 0.2500 0.2500 0.101(5) Uani 1 2 d S . .
O2 O 0.5795(12) 0.1584(18) 0.3519(19) 0.167(13) Uani 0.50 1 d P . .
O3 O 0.8758(8) 0.2654(16) -0.1092(12) 0.234(10) Uani 1 1 d . . .
O4 O 0.9243(10) 0.336(2) -0.0464(14) 0.251(13) Uani 1 1 d . . .
O5 O 0.4211(6) 0.2500 0.2500 0.122(6) Uani 1 2 d S . .
O6 O 0.4884(4) 0.1547(6) 0.3370(6) 0.114(4) Uani 1 1 d . . .
Cl1B Cl 0.6371(5) 0.1539(11) 0.1139(10) 0.166(6) Uani 0.50 1 d P . .
Cl1A Cl 0.6306(5) 0.0947(9) 0.1715(11) 0.161(5) Uani 0.50 1 d P . .
Cl2 Cl 0.7387(2) 0.1214(4) 0.1427(4) 0.180(3) Uani 1 1 d . . .
Cl3 Cl 0.8589(3) 0.1203(4) 0.2143(4) 0.183(3) Uani 1 1 d . . .
Cl4 Cl 0.9163(3) 0.1514(6) 0.0589(5) 0.222(4) Uani 1 1 d . . .
Cl5 Cl 0.8135(5) 0.4110(7) -0.0214(5) 0.321(7) Uani 1 1 d . . .
Cl6 Cl 0.7596(3) 0.3954(6) 0.1400(4) 0.233(5) Uani 1 1 d . . .
C1 C 0.5906(13) 0.206(2) 0.294(2) 0.088(9) Uani 0.50 1 d P . .
C2 C 0.6405(15) 0.220(2) 0.2808(17) 0.093(11) Uani 0.50 1 d P . .
C3A C 0.6600(16) 0.185(4) 0.214(4) 0.13(2) Uani 0.50 1 d P . .
C3B C 0.669(4) 0.223(3) 0.170(2) 0.14(3) Uani 0.50 1 d P . .
C4 C 0.7100(13) 0.1943(19) 0.2011(16) 0.170(12) Uani 1 1 d . . .
C5 C 0.7386(13) 0.2500 0.2500 0.121(9) Uani 1 2 d S . .
C6 C 0.7853(11) 0.2500 0.2500 0.121(9) Uani 1 2 d S . .
C7 C 0.8092(8) 0.2583(16) 0.1715(12) 0.140(8) Uani 1 1 d . . .
C8 C 0.8462(8) 0.2013(14) 0.1527(12) 0.132(7) Uani 1 1 d . . .
C9 C 0.8730(9) 0.2091(16) 0.0819(17) 0.148(9) Uani 1 1 d . . .
C10 C 0.8632(10) 0.273(3) 0.0286(17) 0.213(17) Uani 1 1 d . . .
C11 C 0.8264(13) 0.3282(18) 0.0424(13) 0.180(11) Uani 1 1 d . . .
C12 C 0.8027(8) 0.3234(16) 0.1142(17) 0.165(9) Uani 1 1 d . . .
C13 C 0.891(2) 0.299(2) -0.046(2) 0.23(2) Uani 1 1 d . . .
C14 C 0.4694(8) 0.4153(13) 0.3412(11) 0.142(9) Uani 1 1 d . . .
C15 C 0.4738(8) 0.4761(11) 0.4008(15) 0.134(7) Uani 1 1 d . . .
C16 C 0.4978(7) 0.4677(10) 0.4666(11) 0.089(5) Uani 1 1 d . . .
C17 C 0.5213(7) 0.3955(13) 0.4728(11) 0.118(6) Uani 1 1 d . . .
C18 C 0.5189(7) 0.3335(10) 0.4108(11) 0.115(6) Uani 1 1 d . . .
O7 O 0.578(4) 0.137(5) 0.469(6) 0.47(5) Uiso 0.50 1 d P . .
O8 O 0.619(3) 0.069(5) 0.342(5) 0.41(4) Uiso 0.50 1 d P . .
O9 O 0.956(2) 0.423(3) 0.095(4) 0.51(3) Uiso 1 1 d D . .
C19 C 0.966(3) 0.359(3) 0.147(4) 0.37(3) Uiso 1 1 d D . .
C20 C 0.993(5) 0.399(7) 0.211(6) 0.70(10) Uiso 1 1 d D . .
O10 O 0.610(3) 0.002(4) 0.704(5) 0.36(3) Uiso 0.50 1 d PD . .
C21 C 0.603(3) 0.017(7) 0.625(5) 0.33(4) Uiso 0.50 1 d PD . .
C22 C 0.640(7) 0.069(16) 0.596(10) 0.8(2) Uiso 0.50 1 d PD . .
O11 O 0.817(2) 0.107(3) -0.128(4) 0.53(3) Uiso 1 1 d D . .
C23 C 0.8103(19) 0.069(3) -0.049(3) 0.36(3) Uiso 1 1 d D . .
C24 C 0.837(2) -0.008(3) -0.059(3) 0.35(2) Uiso 1 1 d D . .
O12 O 0.275(3) 0.126(4) 0.250(4) 0.37(4) Uiso 0.50 1 d PD . .
C25 C 0.303(3) 0.192(7) 0.269(8) 0.38(6) Uiso 0.50 1 d PD . .
C26 C 0.273(5) 0.260(5) 0.294(7) 0.37(6) Uiso 0.50 1 d PD . .

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
Co1 0.103(4) 0.123(3) 0.082(2) -0.0623(16) 0.000 0.000
N1 0.117(15) 0.128(12) 0.089(10) -0.042(9) -0.026(9) -0.013(10)
O1 0.115(19) 0.112(12) 0.076(11) -0.049(9) 0.000 0.000
O2 0.17(4) 0.18(3) 0.15(2) 0.033(19) 0.03(2) -0.06(2)
O3 0.23(2) 0.37(3) 0.103(12) 0.048(15) 0.037(13) 0.012(19)
O4 0.27(3) 0.34(3) 0.146(16) -0.009(16) 0.086(17) -0.12(2)
O5 0.090(15) 0.186(14) 0.091(10) -0.054(9) 0.000 0.000
O6 0.146(12) 0.103(7) 0.094(7) -0.048(6) 0.019(6) -0.003(6)
Cl1B 0.109(12) 0.203(14) 0.186(13) -0.108(11) -0.016(9) 0.010(10)
Cl1A 0.103(12) 0.170(11) 0.209(14) -0.094(10) -0.013(9) 0.028(8)
Cl2 0.115(6) 0.257(7) 0.167(5) -0.105(5) -0.013(4) 0.049(5)
Cl3 0.172(8) 0.212(6) 0.163(5) 0.038(4) 0.010(4) 0.060(5)
Cl4 0.138(8) 0.327(9) 0.201(7) -0.017(6) 0.044(5) 0.081(7)
Cl5 0.368(16) 0.417(14) 0.178(7) 0.159(9) 0.061(8) 0.157(12)
Cl6 0.227(10) 0.281(9) 0.191(6) 0.045(6) 0.039(6) 0.140(7)
C1 0.03(3) 0.16(3) 0.08(2) -0.03(2) 0.002(16) -0.01(2)
C2 0.08(4) 0.13(3) 0.07(2) -0.038(18) -0.013(17) 0.01(2)
C3A 0.02(3) 0.21(5) 0.17(5) -0.16(5) 0.03(3) -0.03(3)
C3B 0.23(8) 0.15(4) 0.05(2) 0.01(2) 0.02(3) 0.03(4)
C4 0.20(4) 0.18(2) 0.125(18) -0.061(16) -0.04(2) 0.06(2)
C5 0.10(3) 0.15(2) 0.108(19) -0.063(17) 0.000 0.000
C6 0.03(2) 0.22(3) 0.11(2) 0.008(16) 0.000 0.000
C7 0.08(2) 0.23(2) 0.120(15) 0.034(15) 0.010(13) 0.052(15)
C8 0.09(2) 0.194(19) 0.111(15) 0.044(13) 0.007(12) 0.029(15)
C9 0.12(2) 0.22(2) 0.105(17) 0.029(15) -0.009(17) 0.033(16)
C10 0.09(2) 0.44(5) 0.11(2) -0.07(3) 0.009(16) 0.04(3)
C11 0.18(3) 0.26(3) 0.097(16) 0.040(15) 0.041(18) 0.01(2)
C12 0.10(2) 0.22(2) 0.17(2) 0.070(19) 0.023(16) 0.074(17)
C13 0.35(7) 0.25(3) 0.10(2) 0.01(2) 0.08(4) -0.09(4)
C14 0.20(2) 0.107(13) 0.119(14) -0.069(12) -0.030(13) 0.063(14)
C15 0.15(2) 0.140(16) 0.117(14) -0.064(13) -0.029(14) 0.016(13)
C16 0.091(16) 0.093(12) 0.085(12) -0.041(8) -0.011(10) -0.017(11)
C17 0.110(18) 0.114(13) 0.131(16) -0.028(12) -0.013(11) 0.015(13)
C18 0.128(18) 0.140(13) 0.078(11) -0.082(11) -0.025(11) 0.004(11)

_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 O5 2.072(17) . ?
Co1 O1 2.06(2) . ?
Co1 O6 2.084(10) 4 ?
Co1 O6 2.084(10) . ?
Co1 N1 2.222(13) 4 ?
Co1 N1 2.222(13) . ?
N1 C14 1.30(2) . ?
N1 C18 1.30(2) . ?
O1 C1 1.31(4) 4 ?
O1 C1 1.31(4) . ?
O2 C1 1.25(4) . ?
O3 C13 1.25(4) . ?
O4 C13 1.13(4) . ?
Cl1B Cl1A 1.348(18) . ?
Cl1B C3B 1.72(8) . ?
Cl1B C3A 1.84(6) . ?
Cl1A C3A 1.81(4) . ?
Cl1A C3B 2.34(8) . ?
Cl2 C4 1.72(2) . ?
Cl3 C8 1.68(2) . ?
Cl4 C9 1.61(2) . ?
Cl5 C11 1.72(3) . ?
Cl6 C12 1.75(2) . ?
C1 C2 1.49(5) . ?
C2 C2 1.40(6) 4 ?
C2 C3B 1.47(7) 4 ?
C2 C3A 1.36(5) . ?
C2 C3A 1.62(8) 4 ?
C2 C3B 2.00(6) . ?
C3A C3B 0.98(6) . ?
C3A C4 1.49(5) . ?
C3A C2 1.62(8) 4 ?
C3B C2 1.47(7) 4 ?
C3B C4 1.38(9) . ?
C4 C5 1.46(4) . ?
C5 C6 1.37(4) . ?
C5 C4 1.46(4) 4 ?
C6 C7 1.47(3) . ?
C6 C7 1.47(3) 4 ?
C7 C12 1.41(3) . ?
C7 C8 1.45(3) . ?
C8 C9 1.41(3) . ?
C9 C10 1.37(4) . ?
C10 C11 1.41(4) . ?
C10 C13 1.54(5) . ?
C11 C12 1.37(3) . ?
C14 C15 1.38(2) . ?
C15 C16 1.30(2) . ?
C16 C17 1.34(2) . ?
C16 C16 1.51(3) 5_666 ?
C17 C18 1.42(2) . ?
O9 C19 1.37(3) . ?
C19 C20 1.47(3) . ?
O10 C21 1.35(3) . ?
C21 C22 1.45(3) . ?
O11 C23 1.44(3) . ?
C23 C24 1.45(3) . ?
O12 C25 1.35(3) . ?
C25 C26 1.55(12) 4 ?
C25 C26 1.45(3) . ?
C25 C25 1.9(2) 4 ?
C26 C26 1.5(2) 4 ?
C26 C25 1.55(12) 4 ?

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
O5 Co1 O1 180.000(1) . . ?
O5 Co1 O6 87.3(3) . 4 ?
O1 Co1 O6 92.7(3) . 4 ?
O5 Co1 O6 87.3(3) . . ?
O1 Co1 O6 92.7(3) . . ?
O6 Co1 O6 174.6(7) 4 . ?
O5 Co1 N1 90.5(5) . 4 ?
O1 Co1 N1 89.5(5) . 4 ?
O6 Co1 N1 90.0(5) 4 4 ?
O6 Co1 N1 90.1(5) . 4 ?
O5 Co1 N1 90.5(5) . . ?
O1 Co1 N1 89.5(5) . . ?
O6 Co1 N1 90.1(5) 4 . ?
O6 Co1 N1 90.0(5) . . ?
N1 Co1 N1 178.9(9) 4 . ?
C14 N1 C18 120.7(15) . . ?
C14 N1 Co1 120.7(13) . . ?
C18 N1 Co1 118.4(13) . . ?
C1 O1 C1 101(4) 4 . ?
C1 O1 Co1 130(2) 4 . ?
C1 O1 Co1 130(2) . . ?
Cl1A Cl1B C3B 98.5(17) . . ?
Cl1A Cl1B C3A 67(2) . . ?
C3B Cl1B C3A 31.7(18) . . ?
Cl1B Cl1A C3A 70(3) . . ?
Cl1B Cl1A C3B 46.8(13) . . ?
C3A Cl1A C3B 23(3) . . ?
O2 C1 O1 125(4) . . ?
O2 C1 C2 117(3) . . ?
O1 C1 C2 117(4) . . ?
C2 C2 C3B 88(3) 4 4 ?
C2 C2 C3A 72(4) 4 . ?
C3B C2 C3A 117(4) 4 . ?
C2 C2 C1 102(2) 4 . ?
C3B C2 C1 125(4) 4 . ?
C3A C2 C1 118(3) . . ?
C2 C2 C3A 53(3) 4 4 ?
C3B C2 C3A 36(2) 4 4 ?
C3A C2 C3A 106(3) . 4 ?
C1 C2 C3A 118(3) . 4 ?
C2 C2 C3B 47(2) 4 . ?
C3B C2 C3B 104(5) 4 . ?
C3A C2 C3B 26(4) . . ?
C1 C2 C3B 124(4) . . ?
C3A C2 C3B 83(3) 4 . ?
C3B C3A C2 117(8) . . ?
C3B C3A C4 64(6) . . ?
C2 C3A C4 119(4) . . ?
C3B C3A C2 63(7) . 4 ?
C2 C3A C2 55(3) . 4 ?
C4 C3A C2 105(4) . 4 ?
C3B C3A Cl1A 110(7) . . ?
C2 C3A Cl1A 116(3) . . ?
C4 C3A Cl1A 120(3) . . ?
C2 C3A Cl1A 126(4) 4 . ?
C3B C3A Cl1B 68(7) . . ?
C2 C3A Cl1B 133(4) . . ?
C4 C3A Cl1B 105(3) . . ?
C2 C3A Cl1B 100(5) 4 . ?
Cl1A C3A Cl1B 43.4(11) . . ?
C3A C3B C2 80(6) . 4 ?
C3A C3B C4 76(6) . . ?
C2 C3B C4 120(4) 4 . ?
C3A C3B Cl1B 81(7) . . ?
C2 C3B Cl1B 112(6) 4 . ?
C4 C3B Cl1B 117(4) . . ?
C3A C3B C2 37(4) . . ?
C2 C3B C2 44(2) 4 . ?
C4 C3B C2 91(3) . . ?
Cl1B C3B C2 104(4) . . ?
C3A C3B Cl1A 46(5) . . ?
C2 C3B Cl1A 105(5) 4 . ?
C4 C3B Cl1A 97(3) . . ?
Cl1B C3B Cl1A 34.8(15) . . ?
C2 C3B Cl1A 76(3) . . ?
C5 C4 C3A 123(3) . . ?
C5 C4 C3B 120(3) . . ?
C3A C4 C3B 40(3) . . ?
C5 C4 Cl2 116(3) . . ?
C3A C4 Cl2 119(2) . . ?
C3B C4 Cl2 116(3) . . ?
C6 C5 C4 125.0(18) . . ?
C6 C5 C4 125.0(18) . 4 ?
C4 C5 C4 110(4) . 4 ?
C5 C6 C7 118.3(16) . . ?
C5 C6 C7 118.3(16) . 4 ?
C7 C6 C7 123(3) . 4 ?
C12 C7 C8 114.7(18) . . ?
C12 C7 C6 126(2) . . ?
C8 C7 C6 119(2) . . ?
C9 C8 C7 122.7(18) . . ?
C9 C8 Cl3 116.1(19) . . ?
C7 C8 Cl3 121.2(17) . . ?
C10 C9 C8 118(2) . . ?
C10 C9 Cl4 116(2) . . ?
C8 C9 Cl4 126(2) . . ?
C9 C10 C11 121(2) . . ?
C9 C10 C13 127(4) . . ?
C11 C10 C13 112(4) . . ?
C12 C11 C10 119(2) . . ?
C12 C11 Cl5 117(3) . . ?
C10 C11 Cl5 123(3) . . ?
C11 C12 C7 123(2) . . ?
C11 C12 Cl6 122(2) . . ?
C7 C12 Cl6 114.5(19) . . ?
O4 C13 O3 122(3) . . ?
O4 C13 C10 127(4) . . ?
O3 C13 C10 111(4) . . ?
N1 C14 C15 118.8(18) . . ?
C16 C15 C14 124.6(18) . . ?
C15 C16 C17 115.5(16) . . ?
C15 C16 C16 126(2) . 5_666 ?
C17 C16 C16 119(3) . 5_666 ?
C16 C17 C18 120.9(17) . . ?
N1 C18 C17 119.3(16) . . ?
O9 C19 C20 104(3) . . ?
O10 C21 C22 108(3) . . ?
O11 C23 C24 101(3) . . ?
O12 C25 C26 84(8) . 4 ?
O12 C25 C26 107(3) . . ?
C26 C25 C26 59(9) 4 . ?
O12 C25 C25 132(10) . 4 ?
C26 C25 C25 48(6) 4 4 ?
C26 C25 C25 52(7) . 4 ?
C26 C26 C25 57(6) 4 4 ?
C26 C26 C25 64(6) 4 . ?
C25 C26 C25 81(10) 4 . ?

_diffrn_measured_fraction_theta_max 0.869
_diffrn_reflns_theta_full        19.00
_diffrn_measured_fraction_theta_full 0.869
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.113