data_61_32co
_audit_creation_date 2012-08-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled Mar 30 2012 14:36:40, GUI svn.r4156)
;
_publ_contact_author_address ?
_publ_contact_author_email ?
_publ_contact_author_name ''
_publ_contact_author_phone ?
_publ_section_references
;
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122
Petricek,V., Dusek,M. & Palatinus,L.(2006). Jana2006. The crystallographic
computing system. Institute of Physics, Praha, Czech Republic.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
Bruker (2011). APEX2 Version 2011.2-4. Bruker AXS Inc., Madison,
Wisconsin, USA.
Bruker (2009). SAINT-Plus Version 7.68a. Bruker AXS Inc., Madison,
Wisconsin, USA.
Sheldrick, G. M. (2008). SADABS Version 2008-1. Bruker AXS Inc.,
Madison, Wisconsin, USA.
;
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety '0.5(C48 H56 Co2 N4 O12), 0.5(H4 O2), 2(O)'
_chemical_formula_sum 'C24 H34 Co N2 O9'
_chemical_formula_weight 553.46
_chemical_absolute_configuration unk
_chemical_melting_point ?
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'
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 5
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_name_Hall 'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a 16.4467(3)
_cell_length_b 8.3661(2)
_cell_length_c 9.1549(2)
_cell_angle_alpha 90
_cell_angle_beta 107.6420(10)
_cell_angle_gamma 90
_cell_volume 1200.42(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 5603
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 31.49
_cell_measurement_theta_min 2.60
_exptl_absorpt_coefficient_mu 0.773
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.5803
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0757 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.5803.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.531
_exptl_crystal_density_meas .
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 582
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.256
_exptl_crystal_size_min 0.24
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 7273
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_sigmaI/netI 0.0460
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.507
_diffrn_reflns_theta_min 2.334
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed tube'
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.765
_reflns_Friedel_fraction_full 0.939
_reflns_Friedel_fraction_max 0.862
_reflns_number_gt 3360
_reflns_number_total 3413
_reflns_special_details
;
The reflections were merged according to the crystal class
for structure refinement and the calculation of statistics.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection 'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction 'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max 0.844
_refine_diff_density_min -0.384
_refine_diff_density_rms 0.086
_refine_ls_abs_structure_details
;
Flack x determined using 1438 quotients [(I+)-I(-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack 0.164(5)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 173
_refine_ls_number_reflns 3413
_refine_ls_number_restraints 5
_refine_ls_R_factor_all 0.0346
_refine_ls_R_factor_gt 0.0342
_refine_ls_restrained_S_all 1.463
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0544P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0857
_refine_ls_wR_factor_ref 0.0860
_refine_special_details
;
?
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40522(15) 0.4902(3) 0.7830(3) 0.0202(4) Uani 1 1 d D . .
C2 C 0.33883(16) 0.9343(4) 0.8625(3) 0.0263(5) Uani 1 1 d D . .
H2A H 0.301(2) 0.843(5) 0.843(4) 0.032 Uiso 1 1 d D . .
H2B H 0.313(2) 1.028(5) 0.805(4) 0.032 Uiso 1 1 d D . .
C3 C 0.44792(18) 0.9881(4) 0.7411(3) 0.0276(6) Uani 1 1 d D . .
H3A H 0.4634 1.0866 0.8032 0.033 Uiso 1 1 calc RD . .
H3B H 0.4086 1.0166 0.6392 0.033 Uiso 1 1 calc RD . .
C4 C 0.52671(16) 0.9068(3) 0.7250(3) 0.0243(5) Uani 1 1 d D . .
H4A H 0.5097 0.8156 0.6533 0.029 Uiso 1 1 calc RD . .
H4B H 0.5593 0.9831 0.6818 0.029 Uiso 1 1 calc RD . .
C5 C 0.62728(17) 0.9838(3) 0.9711(3) 0.0245(5) Uani 1 1 d D . .
H5A H 0.5879 1.0755 0.9613 0.029 Uiso 1 1 calc RD . .
H5B H 0.6752 1.0182 0.9342 0.029 Uiso 1 1 calc RD . .
C6 C 0.64218(12) 0.7244(4) 0.8519(2) 0.0197(4) Uani 1 1 d D . .
H6A H 0.6087 0.6287 0.8062 0.024 Uiso 1 1 calc RD . .
H6B H 0.6808 0.6929 0.9536 0.024 Uiso 1 1 calc RD . .
C7 C 0.69654(14) 0.7721(3) 0.7516(3) 0.0180(4) Uani 1 1 d D . .
C8 C 0.67331(13) 0.7219(4) 0.5994(2) 0.0214(4) Uani 1 1 d D . .
H8 H 0.6214 0.6652 0.5575 0.026 Uiso 1 1 calc RD . .
C9 C 0.72525(15) 0.7539(3) 0.5080(3) 0.0234(5) Uani 1 1 d D . .
H9 H 0.7091 0.7177 0.4048 0.028 Uiso 1 1 calc RD . .
C10 C 0.80036(16) 0.8383(3) 0.5674(3) 0.0217(4) Uani 1 1 d D . .
H10 H 0.8357 0.8602 0.5047 0.026 Uiso 1 1 calc RD . .
C11 C 0.82456(14) 0.8915(3) 0.7193(3) 0.0176(4) Uani 1 1 d D . .
C12 C 0.77271(14) 0.8565(3) 0.8108(3) 0.0175(4) Uani 1 1 d D . .
H12 H 0.7894 0.8906 0.9146 0.021 Uiso 1 1 calc RD . .
Co1 Co 0.5000 0.72994(2) 1.0000 0.01567(11) Uani 1 2 d SD . .
N1 N 0.58147(13) 0.8486(3) 0.8759(2) 0.0188(4) Uani 1 1 d D . .
O1 O 0.45741(14) 0.4994(3) 0.7095(2) 0.0314(5) Uani 1 1 d D . .
O2 O 0.41170(11) 0.5608(2) 0.9079(2) 0.0236(4) Uani 1 1 d D . .
O3 O 0.40907(11) 0.8748(2) 0.8158(2) 0.0228(4) Uani 1 1 d D . .
O4 O 0.5000 0.3011(5) 0.5000 0.0441(8) Uani 1 2 d SGD . .
H H 0.4562 0.2884 0.4149 0.066 Uiso 0.5 1 d PGD A -1
HA H 0.5359 0.3425 0.4612 0.066 Uiso 0.5 1 d PGD B -1
O5 O 0.6247(3) 0.3163(5) 0.8004(5) 0.0766(10) Uani 1 1 d 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 0.0153(10) 0.0200(12) 0.0258(10) 0.0004(9) 0.0067(9) -0.0015(8)
C2 0.0155(11) 0.0335(14) 0.0298(12) 0.0065(10) 0.0067(9) 0.0096(10)
C3 0.0203(12) 0.0315(15) 0.0322(13) 0.0120(11) 0.0100(10) 0.0074(10)
C4 0.0184(11) 0.0315(14) 0.0236(10) 0.0078(9) 0.0073(9) 0.0047(9)
C5 0.0225(11) 0.0206(11) 0.0332(12) -0.0026(9) 0.0123(10) -0.0063(9)
C6 0.0141(8) 0.0194(9) 0.0272(9) 0.0013(12) 0.0089(7) -0.0012(12)
C7 0.0118(8) 0.0199(11) 0.0223(9) 0.0000(7) 0.0054(7) -0.0009(7)
C8 0.0146(8) 0.0241(10) 0.0239(9) -0.0020(12) 0.0033(7) -0.0031(12)
C9 0.0224(10) 0.0266(16) 0.0199(9) -0.0045(8) 0.0044(8) -0.0034(9)
C10 0.0202(11) 0.0250(11) 0.0214(10) -0.0008(8) 0.0088(8) -0.0021(9)
C11 0.0128(9) 0.0191(10) 0.0211(10) -0.0005(8) 0.0055(8) -0.0010(8)
C12 0.0128(9) 0.0205(11) 0.0194(9) -0.0010(8) 0.0053(7) -0.0012(8)
Co1 0.00956(17) 0.01699(19) 0.02051(18) 0.000 0.00464(12) 0.000
N1 0.0133(8) 0.0194(9) 0.0238(9) 0.0018(7) 0.0057(7) 0.0004(7)
O1 0.0224(10) 0.0431(13) 0.0336(10) -0.0089(9) 0.0158(8) -0.0115(9)
O2 0.0173(8) 0.0258(9) 0.0291(9) -0.0083(7) 0.0090(7) -0.0061(7)
O3 0.0158(8) 0.0269(10) 0.0266(9) 0.0054(7) 0.0078(7) 0.0060(7)
O4 0.0375(17) 0.056(2) 0.0455(18) 0.000 0.0228(15) 0.000
O5 0.076(2) 0.058(2) 0.084(2) 0.0152(18) 0.0057(19) 0.0072(18)
_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 C11 1.521(3) 3_445 ?
C1 O1 1.243(3) . ?
C1 O2 1.262(3) . ?
C2 H2A 0.96(4) . ?
C2 H2B 0.97(4) . ?
C2 C5 1.512(4) 2_657 ?
C2 O3 1.437(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(4) . ?
C3 O3 1.428(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N1 1.484(3) . ?
C5 C2 1.512(4) 2_657 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N1 1.486(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(3) . ?
C6 N1 1.503(4) . ?
C7 C8 1.393(3) . ?
C7 C12 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C1 1.521(3) 3 ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
Co1 N1 2.235(2) 2_657 ?
Co1 N1 2.235(2) . ?
Co1 O2 2.0203(18) . ?
Co1 O2 2.0202(18) 2_657 ?
Co1 O3 2.2404(18) 2_657 ?
Co1 O3 2.2405(18) . ?
O4 H 0.8930 . ?
O4 HA 0.8500 . ?
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 C1 C11 119.4(2) . 3_445 ?
O1 C1 O2 125.3(2) . . ?
O2 C1 C11 115.2(2) . 3_445 ?
H2A C2 H2B 113(3) . . ?
C5 C2 H2A 115(2) 2_657 . ?
C5 C2 H2B 107(2) 2_657 . ?
O3 C2 H2A 101(2) . . ?
O3 C2 H2B 113(2) . . ?
O3 C2 C5 108.1(2) . 2_657 ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
O3 C3 H3A 110.6 . . ?
O3 C3 H3B 110.6 . . ?
O3 C3 C4 105.7(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C4 C3 110.7(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C2 C5 H5A 109.6 2_657 . ?
C2 C5 H5B 109.6 2_657 . ?
H5A C5 H5B 108.1 . . ?
N1 C5 C2 110.4(2) . 2_657 ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
N1 C6 H6A 108.2 . . ?
N1 C6 H6B 108.2 . . ?
N1 C6 C7 116.5(2) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C12 118.8(2) . . ?
C12 C7 C6 121.5(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C1 120.4(2) . 3 ?
C12 C11 C1 120.3(2) . 3 ?
C12 C11 C10 119.3(2) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
N1 Co1 N1 127.25(11) 2_657 . ?
N1 Co1 O3 77.07(7) 2_657 . ?
N1 Co1 O3 75.13(7) . . ?
N1 Co1 O3 77.07(7) . 2_657 ?
N1 Co1 O3 75.13(7) 2_657 2_657 ?
O2 Co1 N1 124.39(7) . . ?
O2 Co1 N1 124.39(7) 2_657 2_657 ?
O2 Co1 N1 93.31(7) 2_657 . ?
O2 Co1 N1 93.31(7) . 2_657 ?
O2 Co1 O2 91.05(11) 2_657 . ?
O2 Co1 O3 157.60(7) . 2_657 ?
O2 Co1 O3 157.60(7) 2_657 . ?
O2 Co1 O3 80.40(8) . . ?
O2 Co1 O3 80.40(8) 2_657 2_657 ?
O3 Co1 O3 114.52(11) 2_657 . ?
C4 N1 C5 110.7(2) . . ?
C4 N1 C6 109.51(18) . . ?
C4 N1 Co1 109.31(14) . . ?
C5 N1 C6 111.77(19) . . ?
C5 N1 Co1 108.37(14) . . ?
C6 N1 Co1 107.11(15) . . ?
C1 O2 Co1 123.95(16) . . ?
C2 O3 Co1 112.14(14) . . ?
C3 O3 C2 115.4(2) . . ?
C3 O3 Co1 115.21(15) . . ?
H O4 HA 99.4 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A O1 0.99 2.61 3.475(3) 146.1 .
C6 H6A O5 0.99 2.63 3.447(5) 140.0 .
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
C1 C11 C12 C7 177.1(2) 3 . . . ?
C2 C5 N1 C4 163.0(2) 2_657 . . . ?
C2 C5 N1 C6 -74.7(2) 2_657 . . . ?
C2 C5 N1 Co1 43.1(2) 2_657 . . . ?
C3 C4 N1 C5 -74.9(3) . . . . ?
C3 C4 N1 C6 161.4(2) . . . . ?
C3 C4 N1 Co1 44.3(2) . . . . ?
C4 C3 O3 C2 171.7(2) . . . . ?
C4 C3 O3 Co1 38.5(3) . . . . ?
C5 C2 O3 C3 -95.7(3) 2_657 . . . ?
C5 C2 O3 Co1 38.9(3) 2_657 . . . ?
C6 C7 C8 C9 -175.3(3) . . . . ?
C6 C7 C12 C11 176.2(2) . . . . ?
C7 C6 N1 C4 54.0(3) . . . . ?
C7 C6 N1 C5 -69.0(2) . . . . ?
C7 C6 N1 Co1 172.42(15) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C1 -177.5(2) . . . 3 ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C11 C1 O2 Co1 -168.65(15) 3_445 . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
N1 C6 C7 C8 -100.5(3) . . . . ?
N1 C6 C7 C12 83.8(3) . . . . ?
O1 C1 O2 Co1 9.3(4) . . . . ?
O3 C3 C4 N1 -54.3(3) . . . . ?
_shelx_estimated_absorpt_T_max 0.836
_shelx_estimated_absorpt_T_min 0.753
_shelx_hkl_checksum 95650
_shelx_hkl_file
;
2 0 0 144.98 6.91
2 0 0 145.77 8.19
-2 0 0 153.23 7.28
-4 0 0 2.11 0.17
4 0 0 1.93 0.20
4 0 0 1.75 0.13
6 0 0 23.83 1.54
-6 0 0 26.09 1.35
6 0 0 27.12 1.25
8 0 0 1.20 0.13
8 0 0 1.13 0.21
-8 0 0 1.20 0.19
10 0 0 105.76 6.39
10 0 0 115.70 5.30
-10 0 0 115.66 5.64
12 0 0 45.13 2.82
-12 0 0 48.22 2.49
-14 0 0 12.37 0.84
14 0 0 12.17 0.96
16 0 0 0.34 0.24
-16 0 0 0.43 0.22
18 0 0 2.61 0.50
-18 0 0 2.27 0.41
-20 0 0 4.73 0.57
20 0 0 4.43 0.64
-22 0 0 31.27 1.96
1 -1 0 386.93 21.64
-1 -1 0 389.24 18.37
1 -1 0 361.85 19.09
-1 -1 0 427.23 19.19
1 1 0 389.54 21.66
-3 -1 0 6.06 0.40
3 -1 0 6.43 0.35
-3 -1 0 6.00 0.36
3 -1 0 6.28 0.44
3 1 0 7.07 0.46
-3 1 0 7.70 0.38
-5 -1 0 28.56 1.37
-5 -1 0 30.93 1.48
5 -1 0 28.64 1.35
5 -1 0 27.80 1.66
-5 1 0 28.27 1.45
5 1 0 25.07 1.66
7 -1 0 9.24 0.54
7 -1 0 9.14 0.71
-7 -1 0 9.75 0.64
7 1 0 10.89 0.74
-7 1 0 12.68 0.64
7 1 0 12.16 0.58
-9 -1 0 27.96 1.45
9 -1 0 25.53 1.63
9 -1 0 27.45 1.28
-9 1 0 26.86 1.42
9 1 0 23.65 1.62
9 1 0 26.14 1.31
-11 -1 0 61.49 3.25
11 -1 0 62.48 2.98
11 -1 0 60.90 3.68
-11 1 0 62.60 3.23
11 1 0 61.83 3.69
11 1 0 66.40 3.02
13 -1 0 41.35 2.62
-13 -1 0 41.54 2.32
13 1 0 43.58 2.64
-13 1 0 43.93 2.30
15 -1 0 7.03 0.71
-15 -1 0 7.81 0.65
-15 1 0 7.73 0.62
15 1 0 8.36 0.74
-17 -1 0 0.83 0.28
17 -1 0 0.83 0.31
17 1 0 0.30 0.24
-17 1 0 0.64 0.24
-19 -1 0 3.65 0.54
19 -1 0 2.61 0.53
-19 1 0 3.14 0.48
19 1 0 4.22 0.59
21 -1 0 14.68 1.24
-21 -1 0 14.32 1.09
-21 1 0 13.04 1.03
21 1 0 13.37 1.22
0 -2 0 595.94 29.85
0 -2 0 614.54 33.76
0 -2 0 621.72 28.67
0 2 0 607.30 33.75
2 -2 0 94.67 5.38
-2 -2 0 107.65 4.78
2 -2 0 93.94 4.74
-2 -2 0 98.42 4.57
2 2 0 88.95 5.39
4 -2 0 156.89 7.33
-4 -2 0 155.57 7.35
4 -2 0 153.93 8.70
-4 -2 0 160.29 7.71
-4 2 0 163.65 7.66
4 2 0 147.48 8.70
-6 -2 0 200.48 9.38
6 -2 0 207.16 9.35
-6 -2 0 204.03 9.85
6 -2 0 188.99 11.11
6 2 0 184.19 11.12
-6 2 0 212.80 9.80
-8 -2 0 93.06 4.32
8 -2 0 84.91 5.14
8 -2 0 94.87 4.27
-8 -2 0 92.39 4.58
8 2 0 82.05 5.15
-8 2 0 95.69 4.53
10 -2 0 86.55 3.99
-10 -2 0 82.18 4.30
10 -2 0 79.33 4.84
10 2 0 85.99 4.05
-10 2 0 87.38 4.26
12 -2 0 22.52 1.59
-12 2 0 24.33 1.38
12 2 0 25.92 1.63
12 2 0 25.57 1.28
14 -2 0 50.99 2.98
-14 -2 0 45.69 2.62
14 2 0 48.97 2.99
-14 2 0 47.88 2.58
-16 -2 0 32.22 1.91
16 -2 0 34.67 2.15
-16 2 0 31.04 1.84
16 2 0 32.12 2.15
-18 -2 0 8.97 0.77
18 -2 0 9.46 0.86
18 2 0 8.19 0.84
-18 2 0 7.18 0.67
-20 -2 0 7.53 0.74
20 -2 0 6.92 0.78
20 2 0 6.93 0.82
-22 -2 0 2.86 0.55
1 -3 0 8.63 0.53
-1 -3 0 8.29 0.48
1 -3 0 8.14 0.47
1 -3 0 8.22 0.48
3 -3 0 73.35 4.19
-3 -3 0 79.08 3.75
-3 -3 0 75.31 3.58
3 -3 0 69.77 3.69
3 3 0 75.99 4.21
-5 -3 0 448.93 21.57
5 -3 0 445.55 20.65
-5 -3 0 443.86 20.76
5 -3 0 444.09 24.38
5 3 0 408.59 24.38
-5 3 0 452.50 21.60
-7 -3 0 118.90 5.76
7 -3 0 110.07 6.47
7 -3 0 121.95 5.43
-7 -3 0 118.81 5.48
7 3 0 103.97 6.48
-7 3 0 115.54 5.68
9 -3 0 23.32 1.12
-9 -3 0 22.47 1.29
9 -3 0 21.23 1.40
-9 -3 0 22.76 1.18
-9 3 0 22.93 1.21
9 3 0 20.60 1.42
-11 -3 0 11.05 0.70
-11 -3 0 9.27 0.77
11 -3 0 10.62 0.86
11 3 0 13.25 0.92
-11 3 0 13.64 0.75
11 3 0 13.88 0.73
-13 -3 0 6.93 0.61
13 -3 0 7.24 0.66
13 3 0 7.67 0.51
-13 3 0 7.55 0.56
13 3 0 7.69 0.69
-15 -3 0 31.21 1.86
15 -3 0 32.87 2.08
-15 3 0 31.04 1.78
15 3 0 31.82 2.10
-17 -3 0 51.26 2.97
17 -3 0 54.41 3.33
17 3 0 55.10 3.36
-19 -3 0 5.68 0.64
19 -3 0 5.71 0.69
19 3 0 6.23 0.73
-21 -3 0 6.77 0.76
21 -3 0 6.91 0.81
21 3 0 7.60 0.87
0 -4 0 89.09 4.43
0 -4 0 95.04 4.60
0 -4 0 88.01 5.18
0 4 0 97.90 5.19
-2 -4 0 46.93 2.33
2 -4 0 45.27 2.24
-2 -4 0 45.62 2.25
2 -4 0 44.29 2.29
2 -4 0 47.18 2.60
2 4 0 44.39 2.61
-4 -4 0 32.91 1.66
-4 -4 0 32.77 1.73
4 -4 0 31.92 1.89
4 -4 0 32.25 1.62
4 4 0 30.24 1.91
-4 4 0 34.85 1.66
6 -4 0 145.42 6.66
6 -4 0 137.38 7.89
-6 -4 0 144.79 6.71
-6 -4 0 145.54 7.03
6 4 0 129.57 7.90
-6 4 0 142.26 6.94
8 -4 0 31.32 1.52
8 -4 0 29.65 1.85
-8 -4 0 31.52 1.58
-8 -4 0 29.33 1.68
8 4 0 29.10 1.86
-8 4 0 31.07 1.59
-10 -4 0 8.73 0.71
10 -4 0 9.05 0.75
-10 -4 0 9.39 0.63
10 4 0 12.01 0.82
-10 4 0 11.69 0.65
12 -4 0 4.66 0.47
-12 -4 0 4.27 0.36
-12 -4 0 4.37 0.45
-12 4 0 2.87 0.33
12 4 0 3.00 0.34
12 4 0 3.48 0.44
-14 -4 0 8.33 0.72
14 -4 0 8.76 0.78
14 4 0 8.48 0.60
14 4 0 11.12 0.85
-16 -4 0 17.51 1.24
16 -4 0 18.24 1.34
16 4 0 18.75 1.38
-18 -4 0 17.57 1.26
18 -4 0 17.47 1.34
18 4 0 17.36 1.37
20 -4 0 16.01 1.31
-20 -4 0 14.57 1.20
20 4 0 17.83 1.38
1 -5 0 144.41 6.75
1 -5 0 139.24 6.51
-1 -5 0 138.56 6.51
1 -5 0 134.52 7.61
-1 5 0 131.87 7.62
1 5 0 130.43 7.62
3 -5 0 37.93 1.82
3 -5 0 36.92 1.84
-3 -5 0 35.09 1.84
3 -5 0 37.07 2.09
-3 -5 0 38.94 1.91
3 5 0 29.94 2.09
-5 -5 0 108.41 5.33
-5 -5 0 105.23 5.10
5 -5 0 107.02 5.06
5 -5 0 102.73 5.95
-5 5 0 111.55 5.24
5 5 0 99.45 5.96
-7 -5 0 35.40 1.87
-7 -5 0 35.86 1.97
7 -5 0 36.41 2.15
7 -5 0 39.63 1.83
7 5 0 32.04 2.15
-7 5 0 36.96 1.86
9 -5 0 22.95 1.14
-9 -5 0 21.16 1.20
-9 -5 0 20.51 1.29
9 -5 0 21.28 1.39
-9 5 0 21.95 1.17
9 5 0 21.03 1.41
11 -5 0 9.70 0.74
-11 -5 0 9.10 0.71
-11 -5 0 8.91 0.63
11 5 0 8.26 0.73
-13 -5 0 15.01 1.05
13 -5 0 17.19 1.14
-13 -5 0 15.07 0.94
13 5 0 13.96 0.91
13 5 0 14.96 1.14
15 -5 0 7.66 0.74
-15 -5 0 7.39 0.71
15 5 0 8.28 0.77
17 -5 0 9.82 0.91
-17 -5 0 9.18 0.86
17 5 0 11.04 0.96
19 -5 0 5.93 0.72
-19 -5 0 5.58 0.68
19 5 0 6.83 0.76
0 -6 0 61.54 3.05
0 -6 0 66.61 3.14
0 6 0 56.48 3.50
2 -6 0 6.45 0.40
-2 -6 0 6.12 0.45
2 -6 0 6.14 0.44
2 -6 0 5.75 0.43
2 6 0 4.78 0.43
-2 6 0 4.60 0.42
4 -6 0 20.00 1.06
4 -6 0 18.53 1.20
4 -6 0 19.80 1.08
-4 -6 0 19.81 1.14
-4 -6 0 20.01 1.12
4 6 0 19.13 1.22
6 -6 0 41.08 2.50
-6 -6 0 44.42 2.22
-6 -6 0 43.28 2.31
6 -6 0 37.54 2.14
6 6 0 43.92 2.55
-6 6 0 46.69 2.19
-8 -6 0 5.94 0.55
8 -6 0 5.83 0.53
-8 -6 0 6.23 0.52
8 -6 0 6.68 0.47
8 6 0 7.29 0.58
-10 -6 0 15.38 1.05
-10 -6 0 15.76 0.98
10 -6 0 17.04 1.11
10 6 0 14.99 1.11
-12 -6 0 48.43 2.78
12 -6 0 55.37 3.06
-12 -6 0 47.68 2.60
12 6 0 49.67 3.07
-14 -6 0 5.53 0.51
14 -6 0 6.17 0.62
-14 -6 0 5.18 0.58
14 6 0 5.19 0.59
14 6 0 4.70 0.47
-16 -6 0 0.45 0.28
16 -6 0 0.47 0.27
16 6 0 1.01 0.35
-18 -6 0 2.54 0.52
18 6 0 3.73 0.56
1 -7 0 38.90 2.06
-1 -7 0 40.54 2.10
-1 -7 0 39.05 2.07
1 -7 0 41.67 2.08
1 7 0 39.65 2.33
-1 7 0 38.01 2.32
3 -7 0 10.30 0.70
3 -7 0 11.47 0.66
-3 -7 0 10.25 0.72
-3 -7 0 11.33 0.72
3 7 0 10.12 0.73
-3 7 0 10.02 0.72
-5 -7 0 14.79 0.96
5 -7 0 15.52 0.93
-5 -7 0 14.53 0.97
5 7 0 17.30 1.06
-7 -7 0 17.47 1.06
-7 -7 0 17.50 1.09
7 7 0 16.96 1.16
-9 -7 0 23.04 1.47
-9 -7 0 23.02 1.40
9 7 0 26.76 1.61
-11 -7 0 17.88 1.14
-11 -7 0 18.31 1.22
11 7 0 18.43 1.29
-13 -7 0 14.57 0.97
-13 -7 0 13.58 1.04
13 7 0 13.97 1.09
-15 -7 0 10.37 0.89
-15 -7 0 10.79 0.79
15 7 0 7.62 0.70
15 7 0 11.28 0.93
-17 -7 0 3.98 0.63
17 7 0 2.75 0.54
0 -8 0 60.95 3.11
-2 -8 0 7.00 0.53
2 -8 0 6.91 0.55
-2 -8 0 6.46 0.57
-4 -8 0 4.69 0.45
-4 -8 0 5.21 0.50
4 -8 0 5.30 0.48
-6 -8 0 1.62 0.32
-6 -8 0 1.74 0.32
6 -8 0 2.32 0.34
-8 -8 0 9.65 0.77
-8 -8 0 10.19 0.77
-10 -8 0 4.61 0.50
-10 -8 0 3.93 0.50
-12 -8 0 4.91 0.58
-12 -8 0 4.81 0.53
-14 -8 0 11.37 0.96
-14 -8 0 11.32 0.88
-16 -8 0 2.25 0.50
1 -9 0 12.00 0.86
-1 -9 0 13.05 0.90
3 -9 0 3.48 0.42
-3 -9 0 2.88 0.44
-5 -9 0 6.72 0.62
-5 -9 0 6.29 0.57
5 -9 0 7.26 0.59
-7 -9 0 18.21 1.22
-7 -9 0 20.00 1.26
7 -9 0 19.38 1.17
-9 -9 0 0.92 0.30
-9 -9 0 1.06 0.33
-11 -9 0 6.14 0.63
-11 -9 0 5.94 0.64
-13 -9 0 11.45 0.97
-13 -9 0 12.20 0.94
-15 -9 0 5.55 0.64
-15 -9 0 4.75 0.65
15 9 0 4.78 0.54
0 -10 0 2.08 0.41
-2 -10 0 5.37 0.56
2 -10 0 4.75 0.54
-4 -10 0 6.02 0.63
4 -10 0 6.27 0.60
-6 -10 0 20.92 1.37
6 -10 0 20.83 1.30
-8 -10 0 5.80 0.62
-8 -10 0 5.06 0.57
-10 -10 0 1.03 0.34
-10 -10 0 1.36 0.39
-12 -10 0 4.50 0.59
-12 -10 0 4.21 0.62
1 -11 0 3.63 0.55
-1 -11 0 3.60 0.55
3 -11 0 5.12 0.59
-3 -11 0 5.05 0.61
5 -11 0 6.16 0.65
-5 -11 0 5.80 0.67
-7 -11 0 8.18 0.79
0 -12 0 9.36 0.86
2 -12 0 7.59 0.76
4 -12 0 -0.12 0.29
22 0 -1 10.96 1.07
-22 0 1 10.77 0.91
-20 0 1 4.87 0.56
20 0 -1 6.05 0.71
18 0 -1 4.90 0.60
-18 0 1 4.20 0.49
-16 0 1 5.67 0.53
16 0 -1 6.48 0.65
-14 0 1 81.40 4.23
14 0 -1 82.96 4.83
12 0 -1 54.54 3.34
12 0 -1 56.87 2.73
-12 0 1 57.38 2.94
10 0 -1 4.93 0.32
10 0 -1 4.10 0.43
-10 0 1 4.76 0.38
-8 0 1 22.29 1.14
8 0 -1 19.01 1.30
8 0 -1 21.37 1.06
6 0 -1 42.23 1.96
6 0 -1 36.38 2.34
-6 0 1 42.85 2.07
-4 0 1 8.54 0.48
-2 0 1 482.75 23.24
2 0 -1 466.38 26.36
0 0 -1 258.92 11.92
0 0 -1 247.37 12.47
0 0 1 256.35 14.13
2 0 1 43.63 2.54
-2 0 -1 46.29 2.11
4 0 1 243.27 13.67
-4 0 -1 251.69 12.07
-4 0 -1 243.52 11.51
6 0 1 79.63 3.61
6 0 1 72.22 4.37
-6 0 -1 78.71 3.86
-8 0 -1 147.36 7.34
8 0 1 156.03 6.92
8 0 1 139.52 8.31
10 0 1 80.80 3.76
-10 0 -1 78.62 4.07
-12 0 -1 52.29 2.74
12 0 1 50.41 3.10
14 0 1 6.43 0.64
-14 0 -1 6.19 0.55
16 0 1 36.87 2.34
-16 0 -1 34.05 2.04
-18 0 -1 10.09 0.84
18 0 1 10.51 0.97
-20 0 -1 7.66 0.75
20 0 1 7.46 0.84
-22 0 -1 6.35 0.72
-23 -1 1 3.50 0.58
21 -1 -1 22.84 1.67
-21 -1 1 19.57 1.43
21 1 -1 23.33 1.71
-19 -1 1 7.62 0.72
19 -1 -1 8.49 0.85
-19 1 1 8.45 0.72
19 1 -1 9.84 0.89
-17 -1 1 0.23 0.19
17 -1 -1 0.36 0.24
-17 1 1 0.54 0.22
17 1 -1 0.46 0.26
-15 -1 1 36.58 2.13
15 -1 -1 38.25 2.42
-15 1 1 40.13 2.12
15 1 -1 38.68 2.45
-13 -1 1 46.25 2.42
13 -1 -1 43.81 2.72
-13 1 1 43.97 2.37
13 1 -1 45.21 2.75
13 1 -1 45.01 2.22
-11 -1 1 99.68 4.88
11 -1 -1 92.51 5.51
11 -1 -1 97.26 4.57
-11 1 1 96.60 4.84
11 1 -1 93.60 5.53
11 1 -1 98.07 4.61
9 -1 -1 43.57 2.09
-9 -1 1 44.65 2.26
9 -1 -1 40.04 2.54
9 1 -1 44.21 2.11
9 1 -1 39.92 2.55
-9 1 1 45.93 2.23
-7 -1 1 0.86 0.15
7 -1 -1 0.64 0.15
7 -1 -1 0.62 0.10
7 1 -1 0.45 0.13
-7 1 1 0.76 0.12
-5 -1 1 53.67 2.56
5 -1 -1 51.84 2.42
5 -1 -1 51.10 2.88
5 1 -1 50.73 2.43
-5 1 1 52.05 2.52
5 1 -1 45.14 2.89
-3 -1 1 397.16 19.06
-3 -1 1 412.80 19.90
3 -1 -1 388.85 22.44
3 -1 -1 413.61 18.98
3 1 -1 383.21 22.52
3 1 -1 414.83 19.09
-3 1 1 425.28 19.81
-1 -1 1 45.16 2.52
-1 -1 1 43.09 2.22
1 -1 -1 47.41 2.13
1 -1 -1 46.69 2.19
-1 -1 1 43.75 2.12
1 1 -1 42.15 2.52
1 -1 1 738.84 35.50
1 -1 1 744.23 42.12
-1 -1 -1 773.94 35.60
-1 -1 -1 780.00 37.22
1 1 1 762.00 42.04
-3 -1 -1 27.57 1.24
3 -1 1 25.93 1.20
-3 -1 -1 28.50 1.33
3 -1 1 25.02 1.49
-3 1 -1 23.44 1.30
3 1 1 23.00 1.48
-5 -1 -1 89.09 4.46
5 -1 1 83.60 5.04
-5 -1 -1 88.80 4.21
5 1 1 87.89 5.04
-5 1 -1 97.90 4.45
7 -1 1 208.37 12.29
-7 -1 -1 231.88 10.32
-7 -1 -1 222.23 10.87
-7 1 -1 230.24 10.85
7 1 1 209.06 12.29
-9 -1 -1 33.53 1.73
9 -1 1 31.13 1.94
9 1 1 29.28 1.93
9 1 1 31.63 1.55
-9 1 -1 32.64 1.70
11 -1 1 74.15 4.52
-11 -1 -1 74.46 4.00
11 1 1 76.22 4.52
11 1 1 82.36 3.70
-11 1 -1 80.92 3.99
-13 -1 -1 21.52 1.35
13 -1 1 21.60 1.52
13 1 1 23.86 1.55
-13 1 -1 22.85 1.33
15 -1 1 35.04 2.23
-15 -1 -1 31.61 1.94
-15 1 -1 34.37 1.94
15 1 1 34.95 2.24
17 -1 1 4.05 0.55
-17 -1 -1 3.23 0.50
17 1 1 4.04 0.56
-17 1 -1 3.21 0.44
-19 -1 -1 9.18 0.82
19 -1 1 9.58 0.92
-19 1 -1 8.39 0.77
19 1 1 9.06 0.92
-21 -1 -1 14.93 1.15
21 -1 1 15.62 1.30
21 1 1 14.67 1.29
-21 1 -1 13.11 1.09
-22 -2 1 1.29 0.39
22 -2 -1 1.49 0.44
-20 -2 1 27.77 1.77
20 -2 -1 28.16 1.97
20 2 -1 28.34 2.00
-18 -2 1 14.89 1.07
18 -2 -1 15.69 1.21
18 2 -1 15.74 1.24
-18 2 1 14.52 1.01
16 -2 -1 38.25 2.33
-16 -2 1 34.02 2.04
16 2 -1 37.11 2.35
-16 2 1 34.25 1.98
-14 -2 1 19.82 1.26
14 -2 -1 20.51 1.42
14 2 -1 20.82 1.45
14 2 -1 21.70 1.14
-14 2 1 21.18 1.22
12 -2 -1 8.62 0.49
-12 -2 1 7.98 0.62
12 -2 -1 8.09 0.68
-12 2 1 8.97 0.58
12 2 -1 8.40 0.54
12 2 -1 8.10 0.70
-10 -2 1 51.76 2.65
10 -2 -1 53.05 2.44
10 -2 -1 48.87 2.96
10 2 -1 46.72 2.98
-10 2 1 51.49 2.58
-8 -2 1 22.84 1.22
8 -2 -1 20.66 1.34
8 -2 -1 23.07 1.10
-8 2 1 22.17 1.15
8 2 -1 19.58 1.36
8 2 -1 22.53 1.14
6 -2 -1 31.69 1.89
-6 -2 1 33.17 1.60
6 -2 -1 34.37 1.58
-6 -2 1 34.95 1.71
6 2 -1 27.73 1.90
-6 2 1 31.62 1.63
4 -2 -1 257.69 13.47
-4 -2 1 233.24 11.40
-4 -2 1 249.23 11.94
4 -2 -1 255.24 11.40
-4 2 1 246.28 11.89
4 2 -1 217.54 13.50
2 -2 -1 43.05 2.38
-2 -2 1 43.90 2.06
2 -2 -1 40.57 2.09
2 -2 -1 44.70 2.05
2 2 -1 41.31 2.43
0 -2 1 28.79 1.63
0 -2 1 28.97 1.38
0 -2 1 27.72 1.44
0 -2 -1 28.69 1.39
0 -2 -1 31.01 1.43
0 2 1 24.64 1.58
2 -2 1 919.99 43.46
-2 -2 -1 1000.00 45.53
2 -2 1 905.98 45.46
-2 -2 -1 935.30 43.64
2 -2 1 896.67 51.48
2 2 1 916.46 51.42
4 -2 1 122.48 7.14
-4 -2 -1 129.75 6.02
4 -2 1 126.24 5.98
-4 -2 -1 131.20 6.32
-4 2 -1 127.09 6.29
4 2 1 128.77 7.13
-6 -2 -1 103.32 4.97
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10 -2 -11 7.45 0.66
10 2 -11 8.22 0.77
10 2 -11 7.82 0.68
8 -2 -11 8.84 0.71
8 2 -11 10.25 0.85
8 2 -11 8.77 0.70
8 2 -11 7.63 0.67
6 -2 -11 0.97 0.27
-6 -2 11 0.97 0.28
6 2 -11 1.02 0.28
6 2 -11 0.99 0.28
6 2 -11 1.01 0.31
-4 -2 11 1.02 0.28
4 -2 -11 0.74 0.25
4 2 -11 0.72 0.25
4 2 -11 0.71 0.29
4 2 -11 0.84 0.27
2 -2 -11 5.49 0.52
-2 -2 11 5.75 0.61
2 2 -11 6.52 0.71
2 2 -11 5.25 0.56
0 -2 11 0.14 0.20
0 2 -11 0.64 0.28
-2 -2 -11 2.98 0.46
2 -2 11 3.86 0.54
-2 2 -11 2.82 0.51
-4 -2 -11 2.27 0.43
4 -2 11 2.07 0.47
-4 2 -11 2.03 0.45
-6 -2 -11 2.52 0.48
-15 -3 11 9.85 0.79
15 -3 -11 7.06 0.72
15 3 -11 7.65 0.73
15 3 -11 7.43 0.80
-13 -3 11 5.68 0.58
13 -3 -11 4.73 0.55
13 3 -11 4.48 0.60
13 3 -11 4.49 0.55
-11 -3 11 4.76 0.56
11 -3 -11 4.85 0.55
11 3 -11 5.84 0.58
11 3 -11 5.78 0.65
-9 -3 11 3.06 0.46
9 -3 -11 2.50 0.42
9 3 -11 2.02 0.43
9 3 -11 2.17 0.40
7 -3 -11 11.34 0.87
7 3 -11 13.09 1.05
7 3 -11 11.87 0.88
7 3 -11 12.77 0.88
5 -3 -11 4.20 0.47
-5 -3 11 4.45 0.52
5 3 -11 3.36 0.43
5 3 -11 3.93 0.48
5 3 -11 5.06 0.60
3 -3 -11 2.85 0.43
-3 -3 11 3.37 0.47
3 3 -11 3.61 0.46
3 3 -11 3.67 0.54
-1 -3 11 1.78 0.40
1 3 -11 2.02 0.40
1 -3 11 2.47 0.48
-1 3 -11 1.45 0.39
3 -3 11 1.77 0.44
-3 3 -11 1.64 0.43
-16 -4 11 24.69 1.62
14 -4 -11 2.06 0.45
-14 -4 11 2.90 0.50
14 4 -11 2.41 0.49
14 4 -11 2.04 0.44
12 -4 -11 3.18 0.52
-12 -4 11 3.43 0.52
12 4 -11 4.14 0.56
12 4 -11 3.26 0.52
10 -4 -11 1.53 0.36
-10 -4 11 1.31 0.35
10 4 -11 0.77 0.31
10 4 -11 0.90 0.31
-8 -4 11 1.13 0.34
8 -4 -11 1.57 0.35
8 4 -11 1.74 0.41
8 4 -11 1.89 0.38
-6 -4 11 5.42 0.62
6 -4 -11 5.40 0.55
6 4 -11 6.01 0.67
6 4 -11 4.60 0.54
6 4 -11 6.02 0.56
-4 -4 11 9.31 0.84
4 -4 -11 8.90 0.72
4 4 -11 9.98 0.92
4 4 -11 8.09 0.75
-2 -4 11 12.97 1.07
2 -4 -11 12.78 0.92
2 4 -11 11.80 0.97
2 4 -11 15.58 1.22
0 -4 11 1.50 0.39
0 4 -11 0.95 0.34
2 -4 11 6.19 0.73
-2 4 -11 6.23 0.71
-13 -5 11 2.94 0.52
13 -5 -11 2.15 0.45
13 5 -11 3.28 0.54
-11 -5 11 1.72 0.41
11 -5 -11 1.27 0.36
11 5 -11 1.94 0.44
11 5 -11 2.40 0.46
-9 -5 11 13.82 1.04
9 -5 -11 12.74 0.95
9 5 -11 11.70 0.93
9 5 -11 12.21 1.08
7 -5 -11 0.14 0.22
-7 -5 11 0.08 0.24
7 5 -11 0.54 0.27
7 5 -11 0.20 0.24
5 -5 -11 3.04 0.46
-5 -5 11 3.29 0.50
5 5 -11 2.78 0.53
5 5 -11 2.46 0.45
3 -5 -11 16.21 1.11
-3 -5 11 17.25 1.30
3 5 -11 18.59 1.40
3 5 -11 14.15 1.14
1 -5 -11 1.73 0.38
-1 -5 11 1.89 0.44
1 5 -11 3.00 0.58
1 5 -11 1.99 0.43
-1 5 -11 3.76 0.60
-10 -6 11 11.63 1.00
10 6 -11 11.34 0.92
8 -6 -11 3.25 0.51
-8 -6 11 3.63 0.59
8 6 -11 3.72 0.54
6 -6 -11 0.18 0.25
6 6 -11 0.59 0.27
4 -6 -11 1.39 0.36
4 6 -11 0.87 0.32
2 -6 -11 10.78 0.86
14 0 -12 10.10 0.84
12 0 -12 0.46 0.26
10 0 -12 4.76 0.53
8 0 -12 0.05 0.19
6 0 -12 10.04 0.76
2 0 -12 4.67 0.54
0 0 -12 2.59 0.45
-2 0 -12 0.38 0.28
13 -1 -12 4.55 0.53
13 1 -12 3.58 0.54
11 -1 -12 1.57 0.35
11 1 -12 1.78 0.39
9 -1 -12 6.44 0.61
9 1 -12 6.51 0.61
7 -1 -12 3.58 0.44
7 1 -12 2.78 0.51
7 1 -12 2.72 0.43
-5 -1 12 3.97 0.50
5 -1 -12 3.94 0.46
5 1 -12 4.56 0.48
5 1 -12 5.13 0.62
5 1 -12 3.68 0.47
-3 -1 12 2.66 0.46
3 1 -12 3.79 0.61
3 1 -12 2.73 0.45
-1 -1 12 5.08 0.59
1 1 -12 5.59 0.72
1 1 -12 4.61 0.57
1 -1 12 2.47 0.47
-1 -1 -12 2.75 0.47
-1 1 -12 4.06 0.58
-3 -1 -12 0.39 0.29
3 -1 12 0.57 0.31
14 2 -12 2.83 0.49
14 2 -12 3.41 0.57
12 -2 -12 3.08 0.49
12 2 -12 3.02 0.49
12 2 -12 2.87 0.52
10 -2 -12 6.22 0.64
10 2 -12 8.65 0.81
10 2 -12 8.37 0.70
8 -2 -12 6.04 0.58
8 2 -12 5.35 0.56
8 2 -12 5.95 0.67
8 2 -12 4.96 0.54
6 -2 -12 6.21 0.59
-6 -2 12 5.57 0.62
6 2 -12 6.55 0.59
6 2 -12 7.10 0.74
6 2 -12 6.25 0.60
4 -2 -12 1.11 0.30
-4 -2 12 0.74 0.28
4 2 -12 0.61 0.28
4 2 -12 0.95 0.36
-2 -2 12 4.57 0.57
2 2 -12 4.14 0.54
2 2 -12 5.59 0.70
0 -2 12 11.34 0.99
0 2 -12 11.52 0.95
-13 -3 12 2.39 0.45
13 3 -12 2.14 0.46
13 3 -12 1.94 0.43
-11 -3 12 1.20 0.35
11 -3 -12 0.58 0.29
11 3 -12 0.77 0.32
11 3 -12 0.31 0.26
9 -3 -12 8.85 0.78
9 3 -12 8.45 0.75
9 3 -12 10.64 0.93
9 3 -12 10.49 0.80
7 -3 -12 8.87 0.73
7 3 -12 8.47 0.84
7 3 -12 7.97 0.69
7 3 -12 7.26 0.69
-5 -3 12 3.04 0.48
5 -3 -12 2.89 0.45
5 3 -12 3.97 0.58
5 3 -12 3.53 0.47
-3 -3 12 0.52 0.27
3 -3 -12 0.29 0.23
3 3 -12 0.21 0.26
3 3 -12 0.29 0.28
-1 -3 12 15.34 1.24
1 3 -12 14.79 1.15
1 3 -12 18.19 1.42
-12 -4 12 1.91 0.43
-10 -4 12 3.41 0.55
10 -4 -12 2.90 0.49
10 4 -12 4.31 0.52
8 -4 -12 8.02 0.72
8 4 -12 8.99 0.74
8 4 -12 8.32 0.85
8 4 -12 7.34 0.70
-6 -4 12 3.54 0.52
6 -4 -12 3.01 0.48
6 4 -12 4.78 0.63
6 4 -12 3.34 0.50
-4 -4 12 3.62 0.53
4 -4 -12 3.74 0.48
4 4 -12 3.56 0.54
2 4 -12 0.47 0.29
9 5 -12 3.28 0.52
5 -5 -12 2.41 0.44
3 -5 -12 0.01 0.23
10 0 -13 0.83 0.31
8 0 -13 0.61 0.27
6 0 -13 1.47 0.35
9 -1 -13 1.53 0.37
9 1 -13 1.46 0.36
7 -1 -13 3.63 0.47
7 1 -13 3.25 0.48
3 1 -13 2.65 0.47
8 -2 -13 4.12 0.55
8 2 -13 6.16 0.71
8 2 -13 4.87 0.56
6 -2 -13 1.39 0.37
6 2 -13 1.09 0.33
6 2 -13 1.99 0.48
4 2 -13 3.35 0.52
9 3 -13 5.94 0.62
7 3 -13 2.98 0.48
5 -3 -13 0.38 0.26
0 0 0 0.00 0.00
;
_shelx_res_checksum 76345
_shelx_res_file
;
TITL 61_32co in C2
CELL 0.71073 16.4467 8.3661 9.1549 90 107.642 90
ZERR 2 0.0003 0.0002 0.0002 0 0.001 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H Co N O
UNIT 48 68 2 4 18
EQIV $1 1-X,+Y,1-Z
DFIX 1.554 0.005 Ha H
DFIX 0.995 0.005 O4 Ha O4 H
DFIX 1.554 0.005 Ha Ha_$1
L.S. 10
PLAN 5
SIZE 0.24 0.256 0.39
TEMP -99.95
HTAB C6 O1
HTAB C6 O5
REM TRY 169 FINAL CC 86.84 TIME 5 SECS
REM Fragments: 17 1
BOND $H
HTAB
CONF
fmap 2
acta
SHEL 999 0.7
REM Z:/CHE-XRAY-15P/B/B230/work/61_32co.hkl
WGHT 0.054400
FVAR 0.17734
C1 1 0.405223 0.490192 0.782969 11.00000 0.01529 0.02000 =
0.02576 0.00040 0.00673 -0.00146
C2 1 0.338830 0.934301 0.862538 11.00000 0.01547 0.03353 =
0.02981 0.00654 0.00668 0.00957
H2A 2 0.301274 0.842930 0.843205 11.00000 -1.20000
H2B 2 0.312649 1.028380 0.805491 11.00000 -1.20000
C3 1 0.447921 0.988060 0.741078 11.00000 0.02031 0.03150 =
0.03222 0.01199 0.01001 0.00740
AFIX 23
H3A 2 0.463407 1.086599 0.803197 11.00000 -1.20000
H3B 2 0.408577 1.016604 0.639179 11.00000 -1.20000
AFIX 0
C4 1 0.526707 0.906826 0.724994 11.00000 0.01836 0.03145 =
0.02357 0.00778 0.00726 0.00474
AFIX 23
H4A 2 0.509731 0.815607 0.653297 11.00000 -1.20000
H4B 2 0.559324 0.983116 0.681797 11.00000 -1.20000
AFIX 0
C5 1 0.627284 0.983828 0.971105 11.00000 0.02247 0.02057 =
0.03317 -0.00263 0.01234 -0.00633
AFIX 23
H5A 2 0.587916 1.075491 0.961288 11.00000 -1.20000
H5B 2 0.675220 1.018162 0.934159 11.00000 -1.20000
AFIX 0
C6 1 0.642184 0.724393 0.851908 11.00000 0.01413 0.01941 =
0.02721 0.00125 0.00890 -0.00124
AFIX 23
H6A 2 0.608684 0.628671 0.806229 11.00000 -1.20000
H6B 2 0.680762 0.692908 0.953561 11.00000 -1.20000
AFIX 0
C7 1 0.696545 0.772080 0.751591 11.00000 0.01185 0.01991 =
0.02232 0.00003 0.00542 -0.00087
C8 1 0.673314 0.721884 0.599370 11.00000 0.01458 0.02410 =
0.02389 -0.00205 0.00330 -0.00306
AFIX 43
H8 2 0.621407 0.665165 0.557528 11.00000 -1.20000
AFIX 0
C9 1 0.725252 0.753869 0.508002 11.00000 0.02239 0.02657 =
0.01985 -0.00454 0.00444 -0.00337
AFIX 43
H9 2 0.709144 0.717746 0.404797 11.00000 -1.20000
AFIX 0
C10 1 0.800359 0.838274 0.567390 11.00000 0.02025 0.02504 =
0.02137 -0.00080 0.00884 -0.00212
AFIX 43
H10 2 0.835664 0.860198 0.504678 11.00000 -1.20000
AFIX 0
C11 1 0.824563 0.891476 0.719270 11.00000 0.01281 0.01912 =
0.02109 -0.00045 0.00551 -0.00098
C12 1 0.772713 0.856500 0.810765 11.00000 0.01285 0.02047 =
0.01937 -0.00097 0.00526 -0.00121
AFIX 43
H12 2 0.789444 0.890554 0.914634 11.00000 -1.20000
AFIX 0
CO1 3 0.500000 0.729940 1.000000 10.50000 0.00956 0.01699 =
0.02051 0.00000 0.00464 0.00000
N1 4 0.581473 0.848623 0.875857 11.00000 0.01332 0.01938 =
0.02379 0.00183 0.00570 0.00042
O1 5 0.457412 0.499416 0.709506 11.00000 0.02244 0.04307 =
0.03364 -0.00886 0.01582 -0.01151
O2 5 0.411696 0.560763 0.907857 11.00000 0.01727 0.02576 =
0.02913 -0.00825 0.00897 -0.00610
O3 5 0.409071 0.874784 0.815814 11.00000 0.01583 0.02690 =
0.02660 0.00542 0.00776 0.00602
AFIX 6
O4 5 0.500000 0.301146 0.500000 10.50000 0.03747 0.05621 =
0.04553 0.00000 0.02277 0.00000
PART -1
H 2 0.456199 0.288376 0.414872 10.50000 -1.50000
HA 2 0.535932 0.342509 0.461197 10.50000 -1.50000
AFIX 0
PART 0
O5 5 0.624699 0.316272 0.800375 11.00000 0.07596 0.05755 =
0.08380 0.01521 0.00569 0.00715
HKLF 4
REM 61_32co in C2
REM R1 = 0.0342 for 3360 Fo > 4sig(Fo) and 0.0346 for all 3413 data
REM 173 parameters refined using 5 restraints
END
WGHT 0.0537 0.0000
REM Instructions for potential hydrogen bonds
HTAB C6 O1
HTAB C6 O5
REM Highest difference peak 0.844, deepest hole -0.384, 1-sigma level 0.086
Q1 1 0.5083 0.7893 1.0672 11.00000 0.05 0.84
Q2 1 0.5092 0.6662 1.0591 11.00000 0.05 0.83
Q3 1 0.5312 0.7295 0.9807 11.00000 0.05 0.53
Q4 1 0.6889 0.7473 0.6828 11.00000 0.05 0.47
Q5 1 0.7028 0.7276 0.5655 11.00000 0.05 0.44
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number 2012-4