# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

 
data_Complex5 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C78 H66 Co N16 O8 S2' 
_chemical_formula_weight          1478.52 
 
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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Triclinic' 
_symmetry_space_group_name_H-M    'P-1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.6146(8) 
_cell_length_b                    11.2239(12) 
_cell_length_c                    15.7625(14) 
_cell_angle_alpha                 95.493(8) 
_cell_angle_beta                  104.366(7) 
_cell_angle_gamma                 99.105(8) 
_cell_volume                      1778.3(3) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     3862 
_cell_measurement_theta_min       2.89 
_cell_measurement_theta_max       28.65 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.34 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.381 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              769 
_exptl_absorpt_coefficient_mu     0.370 
_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       296(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             12831 
_diffrn_reflns_av_R_equivalents   0.0585 
_diffrn_reflns_av_sigmaI/netI     0.0907 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.90 
_diffrn_reflns_theta_max          25.25 
_reflns_number_total              6422 
_reflns_number_gt                 4116 
_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)+(0.0000P)²+5.0000P] 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          6422 
_refine_ls_number_parameters      476 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1076 
_refine_ls_R_factor_gt            0.0699 
_refine_ls_wR_factor_ref          0.1624 
_refine_ls_wR_factor_gt           0.1426 
_refine_ls_goodness_of_fit_ref    1.019 
_refine_ls_restrained_S_all       1.019 
_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 1.0000 0.5000 0.5000 0.0375(2) Uani 1 2 d S . . 
S1 S 1.10079(18) 0.19938(14) 0.29808(11) 0.0700(5) Uani 1 1 d . . . 
N4 N 0.9973(4) 0.6595(4) 0.4334(2) 0.0408(9) Uani 1 1 d . . . 
N1 N 0.7958(4) 0.4317(4) 0.4253(3) 0.0425(10) Uani 1 1 d . . . 
O1 O 0.2407(4) 0.7025(4) 0.2369(2) 0.0682(11) Uani 1 1 d . . . 
N5 N 0.9612(4) 0.8367(4) 0.3937(3) 0.0451(10) Uani 1 1 d . . . 
N6 N 0.5857(4) 0.8736(4) 0.2106(3) 0.0479(10) Uani 1 1 d . . . 
N2 N 0.5783(4) 0.4149(4) 0.3775(3) 0.0460(10) Uani 1 1 d . . . 
N3 N 0.3410(4) 0.5840(4) 0.1593(3) 0.0460(10) Uani 1 1 d . . . 
O4 O 0.6806(4) 0.7865(4) 0.1128(3) 0.0777(13) Uani 1 1 d . . . 
O2 O 0.4289(4) 0.4524(4) 0.0844(3) 0.0692(11) Uani 1 1 d . . . 
O3 O 0.5100(4) 0.9858(4) 0.3082(2) 0.0742(12) Uani 1 1 d . . . 
N7 N 1.0676(4) 0.4025(4) 0.4005(3) 0.0480(10) Uani 1 1 d . . . 
C17 C 0.1589(5) 0.6047(4) 0.0007(3) 0.0401(11) Uani 1 1 d . . . 
C35 C 0.3812(4) 0.9123(4) 0.0707(3) 0.0385(11) Uani 1 1 d . . . 
C1 C 0.6932(5) 0.4823(5) 0.4288(3) 0.0467(12) Uani 1 1 d . . . 
H1 H 0.6992 0.5563 0.4630 0.056 Uiso 1 1 calc R . . 
C37 C 1.0821(5) 0.3188(5) 0.3584(3) 0.0411(11) Uani 1 1 d . . . 
C23 C 0.8134(5) 0.9543(5) 0.3023(3) 0.0561(14) Uani 1 1 d . . . 
H23A H 0.7847 1.0322 0.3028 0.067 Uiso 1 1 calc R . . 
H23B H 0.8569 0.9460 0.2553 0.067 Uiso 1 1 calc R . . 
C12 C 0.0655(5) 0.6145(4) -0.0796(3) 0.0451(12) Uani 1 1 d . . . 
C26 C 0.3888(5) 0.9611(4) 0.1573(3) 0.0452(12) Uani 1 1 d . . . 
C16 C 0.2609(5) 0.5400(4) -0.0023(3) 0.0425(11) Uani 1 1 d . . . 
C19 C 0.9388(5) 0.7531(4) 0.4460(3) 0.0442(12) Uani 1 1 d . . . 
H19 H 0.8885 0.7599 0.4862 0.053 Uiso 1 1 calc R . . 
C8 C 0.1458(5) 0.6587(4) 0.0820(3) 0.0404(11) Uani 1 1 d . . . 
C34 C 0.4776(5) 0.8482(4) 0.0520(3) 0.0434(12) Uani 1 1 d . . . 
C22 C 0.9117(5) 0.9521(5) 0.3907(3) 0.0562(14) Uani 1 1 d . . . 
H22A H 0.9859 1.0192 0.4005 0.067 Uiso 1 1 calc R . . 
H22B H 0.8691 0.9635 0.4379 0.067 Uiso 1 1 calc R . . 
C13 C 0.0818(6) 0.5621(5) -0.1595(3) 0.0574(15) Uani 1 1 d . . . 
H13 H 0.0227 0.5687 -0.2126 0.069 Uiso 1 1 calc R . . 
C25 C 0.4958(5) 0.9429(5) 0.2314(3) 0.0497(13) Uani 1 1 d . . . 
C7 C 0.2426(5) 0.6523(5) 0.1651(3) 0.0480(13) Uani 1 1 d . . . 
C30 C 0.2751(5) 0.9302(4) 0.0003(3) 0.0469(12) Uani 1 1 d . . . 
C5 C 0.3696(5) 0.4555(5) 0.2777(3) 0.0549(14) Uani 1 1 d . . . 
H5A H 0.3656 0.3830 0.2376 0.066 Uiso 1 1 calc R . . 
H5B H 0.2795 0.4622 0.2775 0.066 Uiso 1 1 calc R . . 
C18 C 0.3497(5) 0.5199(5) 0.0809(3) 0.0468(12) Uani 1 1 d . . . 
C20 C 1.0592(5) 0.6843(5) 0.3690(3) 0.0530(13) Uani 1 1 d . . . 
H20 H 1.1076 0.6340 0.3456 0.064 Uiso 1 1 calc R . . 
C4 C 0.4455(5) 0.4412(5) 0.3708(3) 0.0549(14) Uani 1 1 d . . . 
H4A H 0.4533 0.5156 0.4101 0.066 Uiso 1 1 calc R . . 
H4B H 0.3945 0.3757 0.3912 0.066 Uiso 1 1 calc R . . 
C24 C 0.6939(5) 0.8530(5) 0.2839(4) 0.0566(14) Uani 1 1 d . . . 
H24A H 0.7187 0.7758 0.2687 0.068 Uiso 1 1 calc R . . 
H24B H 0.6631 0.8486 0.3368 0.068 Uiso 1 1 calc R . . 
C31 C 0.2687(6) 0.8787(5) -0.0863(4) 0.0576(15) Uani 1 1 d . . . 
H31 H 0.1997 0.8879 -0.1332 0.069 Uiso 1 1 calc R . . 
C36 C 0.5883(5) 0.8313(5) 0.1244(4) 0.0507(13) Uani 1 1 d . . . 
C14 C 0.1839(6) 0.5012(5) -0.1607(4) 0.0626(16) Uani 1 1 d . . . 
H14 H 0.1941 0.4683 -0.2145 0.075 Uiso 1 1 calc R . . 
C6 C 0.4316(5) 0.5661(5) 0.2438(3) 0.0541(14) Uani 1 1 d . . . 
H6A H 0.4476 0.6378 0.2873 0.065 Uiso 1 1 calc R . . 
H6B H 0.5158 0.5543 0.2341 0.065 Uiso 1 1 calc R . . 
C21 C 1.0390(6) 0.7943(5) 0.3445(3) 0.0595(15) Uani 1 1 d . . . 
H21 H 1.0716 0.8331 0.3026 0.071 Uiso 1 1 calc R . . 
C15 C 0.2722(5) 0.4883(5) -0.0823(3) 0.0532(13) Uani 1 1 d . . . 
H15 H 0.3393 0.4445 -0.0838 0.064 Uiso 1 1 calc R . . 
C9 C 0.0391(5) 0.7147(5) 0.0837(4) 0.0542(14) Uani 1 1 d . . . 
H9 H 0.0295 0.7488 0.1374 0.065 Uiso 1 1 calc R . . 
C2 C 0.7438(5) 0.3252(5) 0.3688(4) 0.0631(16) Uani 1 1 d . . . 
H2 H 0.7926 0.2697 0.3520 0.076 Uiso 1 1 calc R . . 
C11 C -0.0418(5) 0.6732(5) -0.0742(4) 0.0547(14) Uani 1 1 d . . . 
H11 H -0.1043 0.6795 -0.1258 0.066 Uiso 1 1 calc R . . 
C29 C 0.1831(5) 0.9966(5) 0.0202(4) 0.0600(15) Uani 1 1 d . . . 
H29 H 0.1137 1.0087 -0.0253 0.072 Uiso 1 1 calc R . . 
C33 C 0.4678(5) 0.7996(5) -0.0331(4) 0.0555(14) Uani 1 1 d . . . 
H33 H 0.5307 0.7565 -0.0453 0.067 Uiso 1 1 calc R . . 
C10 C -0.0545(5) 0.7201(5) 0.0047(4) 0.0585(15) Uani 1 1 d . . . 
H10 H -0.1267 0.7567 0.0066 0.070 Uiso 1 1 calc R . . 
C27 C 0.2952(5) 1.0251(5) 0.1744(4) 0.0584(14) Uani 1 1 d . . . 
H27 H 0.3002 1.0557 0.2324 0.070 Uiso 1 1 calc R . . 
N8 N 0.3999(10) 0.2331(8) 0.5220(5) 0.133(3) Uani 1 1 d . . . 
C3 C 0.6114(6) 0.3127(6) 0.3411(4) 0.0680(17) Uani 1 1 d . . . 
H3 H 0.5531 0.2468 0.3041 0.082 Uiso 1 1 calc R . . 
C32 C 0.3610(6) 0.8161(5) -0.1021(4) 0.0603(15) Uani 1 1 d . . . 
H32 H 0.3541 0.7830 -0.1598 0.072 Uiso 1 1 calc R . . 
C28 C 0.1927(6) 1.0442(5) 0.1052(4) 0.0668(16) Uani 1 1 d . . . 
H28 H 0.1310 1.0893 0.1169 0.080 Uiso 1 1 calc R . . 
C38 C 0.6150(8) 0.1439(9) 0.5293(6) 0.125(3) Uani 1 1 d . . . 
H38A H 0.5969 0.0831 0.4785 0.188 Uiso 1 1 calc R . . 
H38B H 0.6373 0.1069 0.5822 0.188 Uiso 1 1 calc R . . 
H38C H 0.6878 0.2063 0.5287 0.188 Uiso 1 1 calc R . . 
C39 C 0.4963(10) 0.1984(8) 0.5273(5) 0.092(3) 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 N7 2.157(4) . ? 
Co1 N7 2.157(4) 2_766 ? 
Co1 N4 2.160(4) . ? 
Co1 N4 2.161(4) 2_766 ? 
Co1 N1 2.169(4) 2_766 ? 
Co1 N1 2.169(4) . ? 
S1 C37 1.636(5) . ? 
N4 C19 1.326(6) . ? 
N4 C20 1.367(6) . ? 
N1 C1 1.316(6) . ? 
N1 C2 1.368(6) . ? 
O1 C7 1.222(6) . ? 
N5 C19 1.338(6) . ? 
N5 C21 1.371(7) . ? 
N5 C22 1.473(6) . ? 
N6 C25 1.401(6) . ? 
N6 C36 1.404(6) . ? 
N6 C24 1.478(6) . ? 
N2 C1 1.347(6) . ? 
N2 C3 1.367(7) . ? 
N2 C4 1.467(6) . ? 
N3 C18 1.401(6) . ? 
N3 C7 1.405(6) . ? 
N3 C6 1.488(6) . ? 
O4 C36 1.213(6) . ? 
O2 C18 1.213(6) . ? 
O3 C25 1.222(6) . ? 
N7 C37 1.150(6) . ? 
C17 C16 1.403(6) . ? 
C17 C8 1.413(6) . ? 
C17 C12 1.427(6) . ? 
C35 C26 1.399(6) . ? 
C35 C34 1.413(6) . ? 
C35 C30 1.427(6) . ? 
C23 C24 1.511(7) . ? 
C23 C22 1.523(6) . ? 
C12 C13 1.401(7) . ? 
C12 C11 1.418(7) . ? 
C26 C27 1.379(7) . ? 
C26 C25 1.469(7) . ? 
C16 C15 1.379(7) . ? 
C16 C18 1.472(7) . ? 
C8 C9 1.384(7) . ? 
C8 C7 1.467(7) . ? 
C34 C33 1.371(7) . ? 
C34 C36 1.471(7) . ? 
C13 C14 1.373(8) . ? 
C30 C29 1.394(7) . ? 
C30 C31 1.411(7) . ? 
C5 C6 1.517(7) . ? 
C5 C4 1.527(6) . ? 
C20 C21 1.362(7) . ? 
C31 C32 1.349(8) . ? 
C14 C15 1.389(7) . ? 
C9 C10 1.401(7) . ? 
C2 C3 1.344(7) . ? 
C11 C10 1.349(8) . ? 
C29 C28 1.367(8) . ? 
C33 C32 1.412(7) . ? 
C27 C28 1.396(7) . ? 
N8 C39 1.138(10) . ? 
C38 C39 1.480(11) . ? 
 
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 
N7 Co1 N7 180.0 2_766  . ? 
N7 Co1 N4 92.54(15) . . ? 
N7 Co1 N4 87.46(15) 2_766 . ? 
N7 Co1 N4 87.46(15) . 2_766 ? 
N7 Co1 N4 92.54(15) 2_766 2_766 ? 
N4 Co1 N4 180.0 2_766  . ? 
N7 Co1 N1 89.65(15) . 2_766 ? 
N7 Co1 N1 90.35(15) 2_766 2_766 ? 
N4 Co1 N1 91.09(14) . 2_766 ? 
N4 Co1 N1 88.91(14) 2_766 2_766 ? 
N7 Co1 N1 90.35(15) . . ? 
N7 Co1 N1 89.65(15) 2_766 . ? 
N4 Co1 N1 88.91(14) . . ? 
N4 Co1 N1 91.09(14) 2_766 . ? 
N1 Co1 N1 180.0 2_766 . ? 
C19 N4 C20 105.7(4) . . ? 
C19 N4 Co1 128.5(3) . . ? 
C20 N4 Co1 125.8(3) . . ? 
C1 N1 C2 104.9(4) . . ? 
C1 N1 Co1 126.6(3) . . ? 
C2 N1 Co1 128.4(4) . . ? 
C19 N5 C21 106.8(4) . . ? 
C19 N5 C22 126.1(4) . . ? 
C21 N5 C22 127.1(4) . . ? 
C25 N6 C36 124.9(4) . . ? 
C25 N6 C24 117.9(4) . . ? 
C36 N6 C24 116.9(4) . . ? 
C1 N2 C3 105.5(4) . . ? 
C1 N2 C4 126.3(5) . . ? 
C3 N2 C4 127.9(5) . . ? 
C18 N3 C7 124.6(4) . . ? 
C18 N3 C6 117.6(4) . . ? 
C7 N3 C6 117.3(4) . . ? 
C37 N7 Co1 156.8(4) . . ? 
C16 C17 C8 121.1(4) . . ? 
C16 C17 C12 119.5(4) . . ? 
C8 C17 C12 119.3(5) . . ? 
C26 C35 C34 121.2(4) . . ? 
C26 C35 C30 118.9(5) . . ? 
C34 C35 C30 119.9(4) . . ? 
N1 C1 N2 112.5(5) . . ? 
N7 C37 S1 179.3(5) . . ? 
C24 C23 C22 111.8(4) . . ? 
C13 C12 C11 123.3(5) . . ? 
C13 C12 C17 118.3(5) . . ? 
C11 C12 C17 118.3(5) . . ? 
C27 C26 C35 120.6(5) . . ? 
C27 C26 C25 119.1(5) . . ? 
C35 C26 C25 120.3(5) . . ? 
C15 C16 C17 120.2(5) . . ? 
C15 C16 C18 120.1(5) . . ? 
C17 C16 C18 119.5(4) . . ? 
N4 C19 N5 111.7(4) . . ? 
C9 C8 C17 120.0(5) . . ? 
C9 C8 C7 119.7(5) . . ? 
C17 C8 C7 120.2(5) . . ? 
C33 C34 C35 120.5(5) . . ? 
C33 C34 C36 119.6(5) . . ? 
C35 C34 C36 119.9(4) . . ? 
N5 C22 C23 112.0(4) . . ? 
C14 C13 C12 120.9(5) . . ? 
O3 C25 N6 119.8(5) . . ? 
O3 C25 C26 123.4(5) . . ? 
N6 C25 C26 116.7(4) . . ? 
O1 C7 N3 120.0(5) . . ? 
O1 C7 C8 123.3(5) . . ? 
N3 C7 C8 116.7(4) . . ? 
C29 C30 C31 123.5(5) . . ? 
C29 C30 C35 118.8(5) . . ? 
C31 C30 C35 117.7(5) . . ? 
C6 C5 C4 113.2(4) . . ? 
O2 C18 N3 119.3(5) . . ? 
O2 C18 C16 123.7(5) . . ? 
N3 C18 C16 117.0(4) . . ? 
C21 C20 N4 109.3(5) . . ? 
N2 C4 C5 114.2(4) . . ? 
N6 C24 C23 111.1(4) . . ? 
C32 C31 C30 121.1(5) . . ? 
O4 C36 N6 119.8(5) . . ? 
O4 C36 C34 123.6(5) . . ? 
N6 C36 C34 116.6(4) . . ? 
C13 C14 C15 120.7(5) . . ? 
N3 C6 C5 109.5(4) . . ? 
C20 C21 N5 106.5(5) . . ? 
C16 C15 C14 120.3(5) . . ? 
C8 C9 C10 120.0(5) . . ? 
C3 C2 N1 109.7(5) . . ? 
C10 C11 C12 121.0(5) . . ? 
C28 C29 C30 121.5(5) . . ? 
C34 C33 C32 119.1(5) . . ? 
C11 C10 C9 121.2(5) . . ? 
C26 C27 C28 120.3(5) . . ? 
C2 C3 N2 107.4(5) . . ? 
C31 C32 C33 121.6(5) . . ? 
C29 C28 C27 119.9(5) . . ? 
N8 C39 C38 175.2(11) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.25 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.839 
_refine_diff_density_min   -0.629 
_refine_diff_density_rms    0.096 
