 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C28 H26 Cl2 Cu N4 O10' 
_chemical_formula_weight          712.97 
 
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' 
 'Cu'  'Cu'   0.3201   1.2651 
 '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(1)/c 
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    11.0240(6) 
_cell_length_b                    12.5301(8) 
_cell_length_c                    21.1630(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.560(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2904.1(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     41721 
_cell_measurement_theta_min       2.91 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        Block 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.631 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1460 
_exptl_absorpt_coefficient_mu     1.002 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.6341 
_exptl_absorpt_correction_T_max   0.9802 
_exptl_absorpt_process_details    'SORTAV (R. H. Blessing, 1995, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a' 
_diffrn_reflns_number             11321 
_diffrn_reflns_av_R_equivalents   0.0707 
_diffrn_reflns_av_sigmaI/netI     0.0693 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.25 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4137 
_reflns_number_gt                 2930 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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)+(0.0000P)²+9.3452P] 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        0 
_refine_ls_number_reflns          4137 
_refine_ls_number_parameters      432 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0978 
_refine_ls_R_factor_gt            0.0626 
_refine_ls_wR_factor_ref          0.1285 
_refine_ls_wR_factor_gt           0.1207 
_refine_ls_goodness_of_fit_ref    1.155 
_refine_ls_restrained_S_all       1.155 
_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 
Cu1 Cu 0.67588(6) 0.65077(5) 0.34287(3) 0.0294(2) Uani 1 1 d . . . 
O10 O 0.7037(3) 0.7163(3) 0.45254(17) 0.0364(10) Uani 1 1 d . . . 
O11 O 0.7503(3) 0.5859(3) 0.25649(17) 0.0347(10) Uani 1 1 d . . . 
N1 N 0.5845(4) 0.5274(4) 0.3726(2) 0.0304(11) Uani 1 1 d . . . 
N2 N 0.8306(4) 0.5629(4) 0.3813(2) 0.0325(12) Uani 1 1 d . . . 
N4 N 0.5447(4) 0.6827(3) 0.26898(19) 0.0268(11) Uani 1 1 d . . . 
N3 N 0.7546(4) 0.7937(3) 0.3372(2) 0.0295(11) Uani 1 1 d . . . 
C1 C 0.6535(5) 0.4497(5) 0.4022(3) 0.0340(14) Uani 1 1 d . . . 
C2 C 0.6023(6) 0.3673(5) 0.4336(3) 0.0398(16) Uani 1 1 d . . . 
H2 H 0.6526 0.3139 0.4549 0.027(15) Uiso 1 1 calc R . . 
C3 C 0.4769(6) 0.3636(5) 0.4335(3) 0.0479(17) Uani 1 1 d . . . 
H3 H 0.4398 0.3084 0.4554 0.036(16) Uiso 1 1 calc R . . 
C4 C 0.4065(6) 0.4419(5) 0.4009(3) 0.0452(17) Uani 1 1 d . . . 
H4 H 0.3199 0.4389 0.3982 0.06(2) Uiso 1 1 calc R . . 
C5 C 0.4623(5) 0.5232(5) 0.3729(3) 0.0377(15) Uani 1 1 d . . . 
H5 H 0.4136 0.5788 0.3529 0.028(15) Uiso 1 1 calc R . . 
C6 C 0.7869(5) 0.4533(5) 0.3961(3) 0.0372(15) Uani 1 1 d . . . 
H6A H 0.8049 0.4037 0.3620 0.051(18) Uiso 1 1 calc R . . 
H6B H 0.8326 0.4283 0.4364 0.022(13) Uiso 1 1 calc R . . 
C7 C 0.8870(5) 0.6162(5) 0.4393(3) 0.0423(16) Uani 1 1 d . . . 
H7A H 0.9269 0.6830 0.4277 0.06(2) Uiso 1 1 calc R . . 
H7B H 0.9504 0.5693 0.4615 0.039(16) Uiso 1 1 calc R . . 
C8 C 0.7931(6) 0.6412(5) 0.4829(3) 0.0453(17) Uani 1 1 d . . . 
H8A H 0.7514 0.5747 0.4935 0.07(2) Uiso 1 1 calc R . . 
H8B H 0.8333 0.6724 0.5229 0.024(13) Uiso 1 1 calc R . . 
C9 C 0.7524(5) 0.8183(5) 0.4500(3) 0.0351(15) Uani 1 1 d . . . 
C10 C 0.7790(5) 0.8572(5) 0.3907(2) 0.0306(13) Uani 1 1 d . . . 
C11 C 0.8316(5) 0.9599(5) 0.3872(3) 0.0351(15) Uani 1 1 d . . . 
C12 C 0.8552(5) 1.0185(5) 0.4437(3) 0.0412(16) Uani 1 1 d . . . 
H12 H 0.8928 1.0866 0.4425 0.010(12) Uiso 1 1 calc R . . 
C13 C 0.8258(5) 0.9805(5) 0.4999(3) 0.0436(17) Uani 1 1 d . . . 
H13 H 0.8408 1.0229 0.5372 0.037(16) Uiso 1 1 calc R . . 
C14 C 0.7735(5) 0.8791(5) 0.5034(3) 0.0397(16) Uani 1 1 d . . . 
H14 H 0.7528 0.8529 0.5429 0.037(16) Uiso 1 1 calc R . . 
C15 C 0.8557(5) 0.9954(5) 0.3272(3) 0.0422(16) Uani 1 1 d . . . 
H15 H 0.8910 1.0637 0.3229 0.038(16) Uiso 1 1 calc R . . 
C16 C 0.8287(5) 0.9324(5) 0.2746(3) 0.0411(16) Uani 1 1 d . . . 
H16 H 0.8437 0.9568 0.2337 0.018(13) Uiso 1 1 calc R . . 
C17 C 0.7794(5) 0.8330(5) 0.2822(3) 0.0357(15) Uani 1 1 d . . . 
H17 H 0.7621 0.7897 0.2454 0.035(16) Uiso 1 1 calc R . . 
C18 C 0.9168(5) 0.5581(5) 0.3317(3) 0.0391(15) Uani 1 1 d . . . 
H18A H 0.9850 0.5095 0.3463 0.043(17) Uiso 1 1 calc R . . 
H18B H 0.9515 0.6300 0.3265 0.041(17) Uiso 1 1 calc R . . 
C19 C 0.8563(5) 0.5200(5) 0.2681(3) 0.0367(15) Uani 1 1 d . . . 
H19A H 0.9110 0.5298 0.2345 0.033(15) Uiso 1 1 calc R . . 
H19B H 0.8336 0.4438 0.2699 0.032(15) Uiso 1 1 calc R . . 
C20 C 0.6608(5) 0.5674(4) 0.2074(3) 0.0290(13) Uani 1 1 d . . . 
C21 C 0.5524(5) 0.6258(4) 0.2143(3) 0.0271(13) Uani 1 1 d . . . 
C22 C 0.4563(5) 0.6225(5) 0.1643(3) 0.0333(14) Uani 1 1 d . . . 
C23 C 0.4689(6) 0.5581(5) 0.1110(3) 0.0444(17) Uani 1 1 d . . . 
H23 H 0.4047 0.5555 0.0770 0.050(18) Uiso 1 1 calc R . . 
C24 C 0.5719(6) 0.4996(5) 0.1075(3) 0.0429(17) Uani 1 1 d . . . 
H24 H 0.5779 0.4553 0.0716 0.055(19) Uiso 1 1 calc R . . 
C25 C 0.6697(5) 0.5037(4) 0.1565(3) 0.0336(14) Uani 1 1 d . . . 
H25 H 0.7410 0.4622 0.1538 0.015(12) Uiso 1 1 calc R . . 
C26 C 0.3511(6) 0.6841(5) 0.1728(3) 0.0392(16) Uani 1 1 d . . . 
H26 H 0.2842 0.6858 0.1402 0.052(19) Uiso 1 1 calc R . . 
C27 C 0.3454(6) 0.7400(5) 0.2265(3) 0.0414(16) Uani 1 1 d . . . 
H27 H 0.2748 0.7809 0.2319 0.039(17) Uiso 1 1 calc R . . 
C28 C 0.4447(5) 0.7379(4) 0.2748(3) 0.0337(14) Uani 1 1 d . . . 
H28 H 0.4394 0.7774 0.3127 0.033(15) Uiso 1 1 calc R . . 
Cl1 Cl 1.04126(13) 0.25906(12) 0.35349(7) 0.0365(4) Uani 1 1 d . . . 
O1 O 0.9644(4) 0.2732(4) 0.2955(2) 0.0665(15) Uani 1 1 d . . . 
O2 O 0.9732(4) 0.2570(4) 0.4062(2) 0.0683(15) Uani 1 1 d . . . 
O3 O 1.1242(5) 0.3450(4) 0.3613(2) 0.0770(17) Uani 1 1 d . . . 
O4 O 1.1040(4) 0.1613(4) 0.3513(2) 0.0671(15) Uani 1 1 d . . . 
Cl2 Cl 0.20649(15) 0.71755(15) 0.40501(9) 0.0542(5) Uani 1 1 d . . . 
O5 O 0.3260(4) 0.7603(4) 0.4213(3) 0.0799(17) Uani 1 1 d . . . 
O6 O 0.1163(5) 0.7940(4) 0.3916(3) 0.110(2) Uani 1 1 d . . . 
O7 O 0.1792(5) 0.6382(6) 0.4472(3) 0.116(3) Uani 1 1 d . . . 
O8 O 0.2091(5) 0.6588(6) 0.3450(3) 0.115(2) 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 
Cu1 N1 1.986(4) . ? 
Cu1 N3 2.000(4) . ? 
Cu1 N4 2.044(4) . ? 
Cu1 N2 2.113(4) . ? 
Cu1 O11 2.241(4) . ? 
O10 C9 1.389(7) . ? 
O10 C8 1.457(7) . ? 
O11 C20 1.368(6) . ? 
O11 C19 1.428(6) . ? 
N1 C1 1.346(7) . ? 
N1 C5 1.348(7) . ? 
N2 C7 1.472(7) . ? 
N2 C18 1.495(7) . ? 
N2 C6 1.500(7) . ? 
N4 C28 1.319(6) . ? 
N4 C21 1.369(7) . ? 
N3 C17 1.322(7) . ? 
N3 C10 1.383(7) . ? 
C1 C2 1.382(8) . ? 
C1 C6 1.492(8) . ? 
C2 C3 1.383(8) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.385(8) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.361(8) . ? 
C4 H4 0.9500 . ? 
C5 H5 0.9500 . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.496(8) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C14 1.359(8) . ? 
C9 C10 1.409(7) . ? 
C10 C11 1.417(8) . ? 
C11 C15 1.399(8) . ? 
C11 C12 1.402(8) . ? 
C12 C13 1.355(8) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.401(8) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 C16 1.368(8) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.375(8) . ? 
C16 H16 0.9500 . ? 
C17 H17 0.9500 . ? 
C18 C19 1.510(8) . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 H19A 0.9900 . ? 
C19 H19B 0.9900 . ? 
C20 C25 1.354(7) . ? 
C20 C21 1.423(7) . ? 
C21 C22 1.410(7) . ? 
C22 C23 1.408(8) . ? 
C22 C26 1.422(8) . ? 
C23 C24 1.361(8) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.409(8) . ? 
C24 H24 0.9500 . ? 
C25 H25 0.9500 . ? 
C26 C27 1.342(8) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.410(8) . ? 
C27 H27 0.9500 . ? 
C28 H28 0.9500 . ? 
Cl1 O4 1.410(4) . ? 
Cl1 O3 1.410(4) . ? 
Cl1 O2 1.415(4) . ? 
Cl1 O1 1.421(4) . ? 
Cl2 O6 1.387(5) . ? 
Cl2 O7 1.392(5) . ? 
Cl2 O5 1.427(5) . ? 
Cl2 O8 1.470(6) . ? 
 
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 Cu1 N3 162.79(18) . . ? 
N1 Cu1 N4 93.12(18) . . ? 
N3 Cu1 N4 93.03(17) . . ? 
N1 Cu1 N2 83.63(18) . . ? 
N3 Cu1 N2 98.80(18) . . ? 
N4 Cu1 N2 149.93(18) . . ? 
N1 Cu1 O11 102.85(16) . . ? 
N3 Cu1 O11 94.26(16) . . ? 
N4 Cu1 O11 74.93(15) . . ? 
N2 Cu1 O11 76.69(16) . . ? 
C9 O10 C8 111.5(4) . . ? 
C20 O11 C19 122.6(4) . . ? 
C20 O11 Cu1 112.4(3) . . ? 
C19 O11 Cu1 116.0(3) . . ? 
C1 N1 C5 118.7(5) . . ? 
C1 N1 Cu1 115.5(4) . . ? 
C5 N1 Cu1 125.1(4) . . ? 
C7 N2 C18 111.2(4) . . ? 
C7 N2 C6 110.8(4) . . ? 
C18 N2 C6 110.8(5) . . ? 
C7 N2 Cu1 109.2(3) . . ? 
C18 N2 Cu1 107.5(3) . . ? 
C6 N2 Cu1 107.1(3) . . ? 
C28 N4 C21 119.0(5) . . ? 
C28 N4 Cu1 123.8(4) . . ? 
C21 N4 Cu1 115.9(3) . . ? 
C17 N3 C10 117.8(5) . . ? 
C17 N3 Cu1 121.4(4) . . ? 
C10 N3 Cu1 120.7(4) . . ? 
N1 C1 C2 121.6(5) . . ? 
N1 C1 C6 116.6(5) . . ? 
C2 C1 C6 121.6(5) . . ? 
C1 C2 C3 119.2(6) . . ? 
C1 C2 H2 120.4 . . ? 
C3 C2 H2 120.4 . . ? 
C2 C3 C4 118.7(6) . . ? 
C2 C3 H3 120.7 . . ? 
C4 C3 H3 120.7 . . ? 
C5 C4 C3 119.4(6) . . ? 
C5 C4 H4 120.3 . . ? 
C3 C4 H4 120.3 . . ? 
N1 C5 C4 122.3(6) . . ? 
N1 C5 H5 118.9 . . ? 
C4 C5 H5 118.9 . . ? 
C1 C6 N2 112.9(5) . . ? 
C1 C6 H6A 109.0 . . ? 
N2 C6 H6A 109.0 . . ? 
C1 C6 H6B 109.0 . . ? 
N2 C6 H6B 109.0 . . ? 
H6A C6 H6B 107.8 . . ? 
N2 C7 C8 110.7(5) . . ? 
N2 C7 H7A 109.5 . . ? 
C8 C7 H7A 109.5 . . ? 
N2 C7 H7B 109.5 . . ? 
C8 C7 H7B 109.5 . . ? 
H7A C7 H7B 108.1 . . ? 
O10 C8 C7 110.2(5) . . ? 
O10 C8 H8A 109.6 . . ? 
C7 C8 H8A 109.6 . . ? 
O10 C8 H8B 109.6 . . ? 
C7 C8 H8B 109.6 . . ? 
H8A C8 H8B 108.1 . . ? 
C14 C9 O10 120.9(5) . . ? 
C14 C9 C10 120.9(6) . . ? 
O10 C9 C10 118.2(5) . . ? 
N3 C10 C9 119.3(5) . . ? 
N3 C10 C11 121.4(5) . . ? 
C9 C10 C11 119.2(5) . . ? 
C15 C11 C12 124.9(6) . . ? 
C15 C11 C10 117.2(5) . . ? 
C12 C11 C10 117.9(5) . . ? 
C13 C12 C11 121.7(6) . . ? 
C13 C12 H12 119.2 . . ? 
C11 C12 H12 119.2 . . ? 
C12 C13 C14 120.4(6) . . ? 
C12 C13 H13 119.8 . . ? 
C14 C13 H13 119.8 . . ? 
C9 C14 C13 119.8(6) . . ? 
C9 C14 H14 120.1 . . ? 
C13 C14 H14 120.1 . . ? 
C16 C15 C11 120.6(6) . . ? 
C16 C15 H15 119.7 . . ? 
C11 C15 H15 119.7 . . ? 
C15 C16 C17 118.7(6) . . ? 
C15 C16 H16 120.7 . . ? 
C17 C16 H16 120.7 . . ? 
N3 C17 C16 124.3(5) . . ? 
N3 C17 H17 117.8 . . ? 
C16 C17 H17 117.8 . . ? 
N2 C18 C19 112.8(4) . . ? 
N2 C18 H18A 109.0 . . ? 
C19 C18 H18A 109.0 . . ? 
N2 C18 H18B 109.0 . . ? 
C19 C18 H18B 109.0 . . ? 
H18A C18 H18B 107.8 . . ? 
O11 C19 C18 103.9(5) . . ? 
O11 C19 H19A 111.0 . . ? 
C18 C19 H19A 111.0 . . ? 
O11 C19 H19B 111.0 . . ? 
C18 C19 H19B 111.0 . . ? 
H19A C19 H19B 109.0 . . ? 
C25 C20 O11 126.3(5) . . ? 
C25 C20 C21 121.5(5) . . ? 
O11 C20 C21 112.1(5) . . ? 
N4 C21 C22 122.4(5) . . ? 
N4 C21 C20 119.2(5) . . ? 
C22 C21 C20 118.4(5) . . ? 
C23 C22 C21 119.0(6) . . ? 
C23 C22 C26 124.7(6) . . ? 
C21 C22 C26 116.3(5) . . ? 
C24 C23 C22 120.7(6) . . ? 
C24 C23 H23 119.6 . . ? 
C22 C23 H23 119.6 . . ? 
C23 C24 C25 120.9(6) . . ? 
C23 C24 H24 119.5 . . ? 
C25 C24 H24 119.5 . . ? 
C20 C25 C24 119.2(6) . . ? 
C20 C25 H25 120.4 . . ? 
C24 C25 H25 120.4 . . ? 
C27 C26 C22 120.5(6) . . ? 
C27 C26 H26 119.8 . . ? 
C22 C26 H26 119.8 . . ? 
C26 C27 C28 119.8(6) . . ? 
C26 C27 H27 120.1 . . ? 
C28 C27 H27 120.1 . . ? 
N4 C28 C27 122.0(6) . . ? 
N4 C28 H28 119.0 . . ? 
C27 C28 H28 119.0 . . ? 
O4 Cl1 O3 110.7(3) . . ? 
O4 Cl1 O2 108.4(3) . . ? 
O3 Cl1 O2 108.5(3) . . ? 
O4 Cl1 O1 109.1(3) . . ? 
O3 Cl1 O1 108.7(3) . . ? 
O2 Cl1 O1 111.5(3) . . ? 
O6 Cl2 O7 114.9(4) . . ? 
O6 Cl2 O5 114.3(4) . . ? 
O7 Cl2 O5 112.0(3) . . ? 
O6 Cl2 O8 104.7(4) . . ? 
O7 Cl2 O8 102.9(5) . . ? 
O5 Cl2 O8 106.7(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.811 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.811 
_refine_diff_density_max    1.237 
_refine_diff_density_min   -0.635 
_refine_diff_density_rms    0.090 
