# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013


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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_2012acc0042
_database_code_depnum_ccdc_archive 'CCDC 911916'
#TrackingRef '15583_web_deposit_cif_file_0_ClaudiaCaltagirone_1353500623.2012acc0042-1.CIF'
#MAR94_4 BENZOATO
_audit_creation_method           SHELXL-97
_chemical_compound_source        'Claudia Caltagirone'
_database_code_CSD               12AC0042
_database_code_depnum_ccdc_archive ?
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 N5 O2, 2(C16 H36 N), 2(C7 H5 O2)'
_chemical_formula_sum            'C75 H107 N7 O6'
_chemical_formula_weight         1202.68
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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   8.623(3)
_cell_length_b                   41.598(13)
_cell_length_c                   19.413(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.518(5)
_cell_angle_gamma                90.00
_cell_volume                     6846(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15396
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.4
_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26420
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1557
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.03
_reflns_number_total             12037
_reflns_number_gt                7673
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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^)+(0.0344P)^2^+0.4251P] 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         12037
_refine_ls_number_parameters     801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1018
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.003
_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
O1 O 0.8154(3) 0.04450(7) 0.45161(14) 0.0296(7) Uani 1 1 d . . .
O2 O 1.0556(3) 0.22347(6) 0.72371(14) 0.0233(7) Uani 1 1 d . . .
N1 N 0.9272(4) 0.04421(7) 0.35245(17) 0.0208(8) Uani 1 1 d . . .
H901 H 0.9580 0.0565 0.3206 0.025 Uiso 1 1 calc R . .
N2 N 0.9182(4) 0.09051(8) 0.41513(17) 0.0254(9) Uani 1 1 d . . .
H902 H 0.9723 0.0993 0.3857 0.030 Uiso 1 1 calc R . .
N3 N 0.9576(4) 0.13357(7) 0.58275(16) 0.0190(8) Uani 1 1 d . . .
N4 N 1.1247(4) 0.17146(8) 0.75169(16) 0.0213(8) Uani 1 1 d . . .
H904 H 1.1891 0.1586 0.7793 0.026 Uiso 1 1 calc R . .
N5 N 1.2424(3) 0.21255(7) 0.82119(15) 0.0167(8) Uani 1 1 d . . .
H905 H 1.2785 0.1972 0.8511 0.020 Uiso 1 1 calc R . .
C1 C 0.9014(4) -0.00176(10) 0.2725(2) 0.0202(9) Uani 1 1 d . . .
C2 C 0.8748(4) 0.01794(10) 0.2122(2) 0.0204(9) Uani 1 1 d . . .
H2 H 0.8767 0.0407 0.2173 0.024 Uiso 1 1 calc R . .
C3 C 0.8463(4) 0.00471(10) 0.1465(2) 0.0241(10) Uani 1 1 d . . .
H3 H 0.8267 0.0183 0.1065 0.029 Uiso 1 1 calc R . .
C4 C 0.8458(5) -0.02879(10) 0.1379(2) 0.0298(11) Uani 1 1 d . . .
H4 H 0.8266 -0.0377 0.0921 0.036 Uiso 1 1 calc R . .
C5 C 0.8725(5) -0.04847(10) 0.1944(2) 0.0303(11) Uani 1 1 d . . .
H5 H 0.8709 -0.0711 0.1877 0.036 Uiso 1 1 calc R . .
C6 C 0.9026(5) -0.03592(10) 0.2634(2) 0.0239(10) Uani 1 1 d . . .
C7 C 0.9292(5) -0.05634(10) 0.3217(2) 0.0312(11) Uani 1 1 d . . .
H7 H 0.9299 -0.0790 0.3152 0.037 Uiso 1 1 calc R . .
C8 C 0.9540(5) -0.04381(10) 0.3876(2) 0.0356(12) Uani 1 1 d . . .
H8 H 0.9727 -0.0577 0.4271 0.043 Uiso 1 1 calc R . .
C9 C 0.9518(5) -0.01000(10) 0.3972(2) 0.0311(11) Uani 1 1 d . . .
H9 H 0.9687 -0.0016 0.4435 0.037 Uiso 1 1 calc R . .
C10 C 0.9264(4) 0.01070(10) 0.3422(2) 0.0216(10) Uani 1 1 d . . .
C11 C 0.8825(5) 0.05882(10) 0.4095(2) 0.0226(10) Uani 1 1 d . . .
C12 C 0.8691(5) 0.11039(10) 0.4688(2) 0.0257(10) Uani 1 1 d . . .
H12A H 0.7941 0.0980 0.4915 0.031 Uiso 1 1 calc R . .
H12B H 0.8125 0.1294 0.4462 0.031 Uiso 1 1 calc R . .
C13 C 1.0035(5) 0.12161(9) 0.5245(2) 0.0184(9) Uani 1 1 d . . .
C14 C 1.1590(4) 0.12073(10) 0.5169(2) 0.0226(10) Uani 1 1 d . . .
H14 H 1.1877 0.1123 0.4755 0.027 Uiso 1 1 calc R . .
C15 C 1.2722(5) 0.13229(10) 0.5703(2) 0.0254(10) Uani 1 1 d . . .
H15 H 1.3804 0.1316 0.5664 0.030 Uiso 1 1 calc R . .
C16 C 1.2280(5) 0.14496(9) 0.6298(2) 0.0227(10) Uani 1 1 d . . .
H16 H 1.3046 0.1533 0.6670 0.027 Uiso 1 1 calc R . .
C17 C 1.0699(5) 0.14520(9) 0.6338(2) 0.0185(9) Uani 1 1 d . . .
C18 C 1.0080(5) 0.15803(10) 0.6963(2) 0.0245(10) Uani 1 1 d . . .
H18A H 0.9286 0.1748 0.6798 0.029 Uiso 1 1 calc R . .
H18B H 0.9531 0.1404 0.7161 0.029 Uiso 1 1 calc R . .
C19 C 1.1363(5) 0.20403(10) 0.7618(2) 0.0188(9) Uani 1 1 d . . .
C20 C 1.2969(4) 0.24407(9) 0.8374(2) 0.0177(9) Uani 1 1 d . . .
C21 C 1.3034(4) 0.26664(9) 0.7860(2) 0.0201(9) Uani 1 1 d . . .
H21 H 1.2614 0.2617 0.7385 0.024 Uiso 1 1 calc R . .
C22 C 1.3713(5) 0.29680(10) 0.8032(2) 0.0245(10) Uani 1 1 d . . .
H22 H 1.3754 0.3119 0.7669 0.029 Uiso 1 1 calc R . .
C23 C 1.4320(4) 0.30505(9) 0.8710(2) 0.0218(10) Uani 1 1 d . . .
H23 H 1.4807 0.3254 0.8814 0.026 Uiso 1 1 calc R . .
C24 C 1.4216(4) 0.28307(9) 0.9252(2) 0.0193(9) Uani 1 1 d . . .
C25 C 1.4773(5) 0.29147(10) 0.9962(2) 0.0260(10) Uani 1 1 d . . .
H25 H 1.5278 0.3116 1.0069 0.031 Uiso 1 1 calc R . .
C26 C 1.4599(5) 0.27124(10) 1.0493(2) 0.0290(11) Uani 1 1 d . . .
H26 H 1.4953 0.2775 1.0966 0.035 Uiso 1 1 calc R . .
C27 C 1.3888(5) 0.24091(10) 1.0337(2) 0.0250(10) Uani 1 1 d . . .
H27 H 1.3756 0.2269 1.0708 0.030 Uiso 1 1 calc R . .
C28 C 1.3389(4) 0.23149(9) 0.9659(2) 0.0197(9) Uani 1 1 d . . .
H28 H 1.2947 0.2107 0.9566 0.024 Uiso 1 1 calc R . .
C29 C 1.3516(4) 0.25224(9) 0.9091(2) 0.0166(9) Uani 1 1 d . . .
O3 O 1.0559(3) 0.08218(6) 0.25676(15) 0.0289(7) Uani 1 1 d . . .
O4 O 1.0543(4) 0.12689(7) 0.31973(17) 0.0437(9) Uani 1 1 d . . .
C30 C 1.0715(5) 0.11197(10) 0.2656(2) 0.0259(10) Uani 1 1 d . . .
C31 C 1.1193(5) 0.13149(10) 0.2069(2) 0.0233(10) Uani 1 1 d . . .
C32 C 1.1203(5) 0.11675(11) 0.1424(2) 0.0321(11) Uani 1 1 d . . .
H32 H 1.0851 0.0952 0.1348 0.039 Uiso 1 1 calc R . .
C33 C 1.1730(6) 0.13367(12) 0.0888(2) 0.0414(13) Uani 1 1 d . . .
H33 H 1.1757 0.1234 0.0454 0.050 Uiso 1 1 calc R . .
C34 C 1.2211(5) 0.16524(11) 0.0990(2) 0.0378(12) Uani 1 1 d . . .
H34 H 1.2572 0.1767 0.0626 0.045 Uiso 1 1 calc R . .
C35 C 1.2165(5) 0.18004(11) 0.1619(2) 0.0353(12) Uani 1 1 d . . .
H35 H 1.2488 0.2018 0.1688 0.042 Uiso 1 1 calc R . .
C36 C 1.1647(5) 0.16328(10) 0.2157(2) 0.0290(11) Uani 1 1 d . . .
H36 H 1.1605 0.1738 0.2587 0.035 Uiso 1 1 calc R . .
O5 O 1.3088(3) 0.12388(7) 0.83311(15) 0.0342(8) Uani 1 1 d . . .
O6 O 1.4119(3) 0.16480(7) 0.90018(15) 0.0333(8) Uani 1 1 d . . .
C37 C 1.3869(5) 0.13503(10) 0.8878(2) 0.0242(10) Uani 1 1 d . . .
C38 C 1.4605(4) 0.11230(10) 0.9449(2) 0.0219(10) Uani 1 1 d . . .
C39 C 1.5352(5) 0.12388(11) 1.0088(2) 0.0303(11) Uani 1 1 d . . .
H39 H 1.5408 0.1464 1.0163 0.036 Uiso 1 1 calc R . .
C40 C 1.6022(6) 0.10363(13) 1.0622(3) 0.0430(13) Uani 1 1 d . . .
H40 H 1.6550 0.1122 1.1056 0.052 Uiso 1 1 calc R . .
C41 C 1.5919(5) 0.07073(13) 1.0523(3) 0.0418(14) Uani 1 1 d . . .
H41 H 1.6354 0.0565 1.0891 0.050 Uiso 1 1 calc R . .
C42 C 1.5180(5) 0.05873(11) 0.9885(3) 0.0406(13) Uani 1 1 d . . .
H42 H 1.5114 0.0361 0.9813 0.049 Uiso 1 1 calc R . .
C43 C 1.4535(5) 0.07930(10) 0.9350(2) 0.0304(11) Uani 1 1 d . . .
H43 H 1.4041 0.0708 0.8910 0.036 Uiso 1 1 calc R . .
N6 N 0.8161(4) 0.21541(8) 0.89682(17) 0.0214(8) Uani 1 1 d . . .
C44 C 0.9139(5) 0.18522(9) 0.8947(2) 0.0237(10) Uani 1 1 d . . .
H44A H 1.0118 0.1874 0.9301 0.028 Uiso 1 1 calc R . .
H44B H 0.9450 0.1839 0.8481 0.028 Uiso 1 1 calc R . .
C45 C 0.8341(5) 0.15389(9) 0.9080(2) 0.0258(10) Uani 1 1 d . . .
H45A H 0.7298 0.1525 0.8769 0.031 Uiso 1 1 calc R . .
H45B H 0.8174 0.1533 0.9571 0.031 Uiso 1 1 calc R . .
C46 C 0.9357(5) 0.12528(10) 0.8945(2) 0.0292(11) Uani 1 1 d . . .
H46A H 0.9444 0.1250 0.8444 0.035 Uiso 1 1 calc R . .
H46B H 1.0431 0.1279 0.9224 0.035 Uiso 1 1 calc R . .
C47 C 0.8677(6) 0.09361(10) 0.9134(3) 0.0431(14) Uani 1 1 d . . .
H47A H 0.8681 0.0930 0.9639 0.065 Uiso 1 1 calc R . .
H47B H 0.9319 0.0759 0.9007 0.065 Uiso 1 1 calc R . .
H47C H 0.7593 0.0914 0.8878 0.065 Uiso 1 1 calc R . .
C48 C 0.7583(5) 0.21763(10) 0.9663(2) 0.0231(10) Uani 1 1 d . . .
H48A H 0.6940 0.2374 0.9661 0.028 Uiso 1 1 calc R . .
H48B H 0.6888 0.1990 0.9701 0.028 Uiso 1 1 calc R . .
C49 C 0.8877(5) 0.21824(11) 1.0297(2) 0.0289(11) Uani 1 1 d . . .
H49A H 0.9595 0.2364 1.0257 0.035 Uiso 1 1 calc R . .
H49B H 0.9496 0.1981 1.0315 0.035 Uiso 1 1 calc R . .
C50 C 0.8230(5) 0.22169(10) 1.0978(2) 0.0296(11) Uani 1 1 d . . .
H50A H 0.9124 0.2242 1.1374 0.035 Uiso 1 1 calc R . .
H50B H 0.7581 0.2414 1.0952 0.035 Uiso 1 1 calc R . .
C51 C 0.7231(5) 0.19307(11) 1.1125(2) 0.0404(13) Uani 1 1 d . . .
H51A H 0.6323 0.1908 1.0743 0.061 Uiso 1 1 calc R . .
H51B H 0.6860 0.1965 1.1567 0.061 Uiso 1 1 calc R . .
H51C H 0.7870 0.1734 1.1159 0.061 Uiso 1 1 calc R . .
C52 C 0.9208(5) 0.24377(9) 0.8868(2) 0.0245(10) Uani 1 1 d . . .
H52A H 0.9424 0.2429 0.8385 0.029 Uiso 1 1 calc R . .
H52B H 1.0229 0.2411 0.9191 0.029 Uiso 1 1 calc R . .
C53 C 0.8576(5) 0.27706(10) 0.8984(2) 0.0306(11) Uani 1 1 d . . .
H53A H 0.7578 0.2807 0.8650 0.037 Uiso 1 1 calc R . .
H53B H 0.8349 0.2785 0.9465 0.037 Uiso 1 1 calc R . .
C54 C 0.9762(5) 0.30261(10) 0.8883(3) 0.0356(12) Uani 1 1 d . . .
H54A H 0.9863 0.3032 0.8383 0.043 Uiso 1 1 calc R . .
H54B H 1.0805 0.2968 0.9160 0.043 Uiso 1 1 calc R . .
C55 C 0.9304(6) 0.33584(11) 0.9101(3) 0.0445(13) Uani 1 1 d . . .
H55A H 0.8252 0.3413 0.8843 0.067 Uiso 1 1 calc R . .
H55B H 1.0070 0.3517 0.8996 0.067 Uiso 1 1 calc R . .
H55C H 0.9294 0.3360 0.9605 0.067 Uiso 1 1 calc R . .
C56 C 0.6714(4) 0.21465(10) 0.8395(2) 0.0217(10) Uani 1 1 d . . .
H56A H 0.6206 0.2361 0.8371 0.026 Uiso 1 1 calc R . .
H56B H 0.5958 0.1990 0.8530 0.026 Uiso 1 1 calc R . .
C57 C 0.7000(5) 0.20599(10) 0.7669(2) 0.0229(10) Uani 1 1 d . . .
H57A H 0.7841 0.2199 0.7547 0.028 Uiso 1 1 calc R . .
H57B H 0.7361 0.1834 0.7667 0.028 Uiso 1 1 calc R . .
C58 C 0.5513(5) 0.21014(10) 0.7131(2) 0.0265(10) Uani 1 1 d . . .
H58A H 0.5150 0.2327 0.7140 0.032 Uiso 1 1 calc R . .
H58B H 0.4678 0.1961 0.7256 0.032 Uiso 1 1 calc R . .
C59 C 0.5751(5) 0.20190(11) 0.6388(2) 0.0338(12) Uani 1 1 d . . .
H59A H 0.6558 0.2161 0.6257 0.051 Uiso 1 1 calc R . .
H59B H 0.4755 0.2049 0.6059 0.051 Uiso 1 1 calc R . .
H59C H 0.6091 0.1795 0.6373 0.051 Uiso 1 1 calc R . .
N7 N 0.4051(4) 0.01519(8) 1.27043(17) 0.0196(8) Uani 1 1 d . . .
C60 C 0.4898(5) -0.01685(9) 1.2829(2) 0.0234(10) Uani 1 1 d . . .
H60A H 0.5633 -0.0158 1.3284 0.028 Uiso 1 1 calc R . .
H60B H 0.5540 -0.0199 1.2460 0.028 Uiso 1 1 calc R . .
C61 C 0.3850(5) -0.04633(9) 1.2835(2) 0.0280(11) Uani 1 1 d . . .
H61A H 0.3366 -0.0459 1.3260 0.034 Uiso 1 1 calc R . .
H61B H 0.2990 -0.0458 1.2421 0.034 Uiso 1 1 calc R . .
C62 C 0.4799(5) -0.07707(10) 1.2826(2) 0.0318(11) Uani 1 1 d . . .
H62A H 0.5683 -0.0770 1.3231 0.038 Uiso 1 1 calc R . .
H62B H 0.5253 -0.0777 1.2393 0.038 Uiso 1 1 calc R . .
C63 C 0.3793(5) -0.10717(11) 1.2858(3) 0.0461(14) Uani 1 1 d . . .
H63A H 0.3400 -0.1074 1.3301 0.069 Uiso 1 1 calc R . .
H63B H 0.4436 -0.1264 1.2828 0.069 Uiso 1 1 calc R . .
H63C H 0.2899 -0.1070 1.2466 0.069 Uiso 1 1 calc R . .
C64 C 0.2818(4) 0.01475(10) 1.2047(2) 0.0207(10) Uani 1 1 d . . .
H64A H 0.2332 0.0363 1.1980 0.025 Uiso 1 1 calc R . .
H64B H 0.1980 -0.0006 1.2114 0.025 Uiso 1 1 calc R . .
C65 C 0.3421(5) 0.00551(10) 1.1380(2) 0.0269(11) Uani 1 1 d . . .
H65A H 0.4237 0.0211 1.1299 0.032 Uiso 1 1 calc R . .
H65B H 0.3917 -0.0160 1.1442 0.032 Uiso 1 1 calc R . .
C66 C 0.2094(5) 0.00505(11) 1.0746(2) 0.0300(11) Uani 1 1 d . . .
H66A H 0.2515 -0.0030 1.0336 0.036 Uiso 1 1 calc R . .
H66B H 0.1272 -0.0102 1.0835 0.036 Uiso 1 1 calc R . .
C67 C 0.1344(5) 0.03750(10) 1.0568(2) 0.0332(11) Uani 1 1 d . . .
H67A H 0.0849 0.0449 1.0955 0.050 Uiso 1 1 calc R . .
H67B H 0.0543 0.0357 1.0141 0.050 Uiso 1 1 calc R . .
H67C H 0.2154 0.0529 1.0491 0.050 Uiso 1 1 calc R . .
C68 C 0.5306(4) 0.04020(9) 1.2650(2) 0.0239(10) Uani 1 1 d . . .
H68A H 0.5880 0.0334 1.2277 0.029 Uiso 1 1 calc R . .
H68B H 0.6073 0.0403 1.3097 0.029 Uiso 1 1 calc R . .
C69 C 0.4719(4) 0.07441(9) 1.2495(2) 0.0238(10) Uani 1 1 d . . .
H69A H 0.4148 0.0760 1.2006 0.029 Uiso 1 1 calc R . .
H69B H 0.3983 0.0804 1.2810 0.029 Uiso 1 1 calc R . .
C70 C 0.6121(5) 0.09715(10) 1.2606(2) 0.0273(11) Uani 1 1 d . . .
H70A H 0.6875 0.0903 1.2307 0.033 Uiso 1 1 calc R . .
H70B H 0.6665 0.0958 1.3101 0.033 Uiso 1 1 calc R . .
C71 C 0.5635(5) 0.13209(10) 1.2432(2) 0.0367(12) Uani 1 1 d . . .
H71A H 0.5128 0.1336 1.1939 0.055 Uiso 1 1 calc R . .
H71B H 0.6572 0.1459 1.2518 0.055 Uiso 1 1 calc R . .
H71C H 0.4893 0.1391 1.2729 0.055 Uiso 1 1 calc R . .
C72 C 0.3199(5) 0.02322(10) 1.3307(2) 0.0229(10) Uani 1 1 d . . .
H72A H 0.2441 0.0408 1.3155 0.028 Uiso 1 1 calc R . .
H72B H 0.2584 0.0042 1.3402 0.028 Uiso 1 1 calc R . .
C73 C 0.4264(5) 0.03325(11) 1.3986(2) 0.0278(11) Uani 1 1 d . . .
H73A H 0.4749 0.0543 1.3921 0.033 Uiso 1 1 calc R . .
H73B H 0.5121 0.0173 1.4111 0.033 Uiso 1 1 calc R . .
C74 C 0.3320(5) 0.03562(11) 1.4578(2) 0.0325(11) Uani 1 1 d . . .
H74A H 0.2371 0.0490 1.4423 0.039 Uiso 1 1 calc R . .
H74B H 0.2967 0.0139 1.4689 0.039 Uiso 1 1 calc R . .
C75 C 0.4305(5) 0.05032(11) 1.5232(2) 0.0426(13) Uani 1 1 d . . .
H75A H 0.5253 0.0373 1.5381 0.064 Uiso 1 1 calc R . .
H75B H 0.3684 0.0509 1.5607 0.064 Uiso 1 1 calc R . .
H75C H 0.4612 0.0722 1.5128 0.064 Uiso 1 1 calc R . .
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
O1 0.0370(18) 0.0326(19) 0.0214(17) -0.0001(14) 0.0109(14) -0.0053(15)
O2 0.0262(16) 0.0234(16) 0.0177(17) 0.0042(13) -0.0031(13) 0.0036(14)
N1 0.030(2) 0.0173(19) 0.0146(19) -0.0011(15) 0.0017(15) -0.0017(16)
N2 0.034(2) 0.023(2) 0.020(2) -0.0056(17) 0.0083(17) -0.0054(18)
N3 0.0254(19) 0.0169(18) 0.0132(19) -0.0031(15) -0.0002(15) -0.0014(16)
N4 0.026(2) 0.0202(19) 0.0153(19) -0.0021(16) -0.0015(15) 0.0016(16)
N5 0.0244(18) 0.0152(18) 0.0091(18) 0.0014(15) -0.0004(14) -0.0038(15)
C1 0.018(2) 0.019(2) 0.023(2) -0.0005(19) 0.0027(18) -0.0011(19)
C2 0.023(2) 0.018(2) 0.021(2) -0.0030(19) 0.0061(19) 0.0010(19)
C3 0.024(2) 0.024(2) 0.024(3) 0.000(2) 0.005(2) -0.001(2)
C4 0.038(3) 0.028(3) 0.024(3) -0.009(2) 0.007(2) 0.003(2)
C5 0.033(3) 0.021(3) 0.038(3) -0.007(2) 0.008(2) -0.003(2)
C6 0.022(2) 0.021(2) 0.027(3) -0.001(2) 0.0026(19) 0.002(2)
C7 0.042(3) 0.018(2) 0.034(3) 0.000(2) 0.007(2) 0.002(2)
C8 0.049(3) 0.024(3) 0.031(3) 0.016(2) -0.001(2) 0.000(2)
C9 0.039(3) 0.028(3) 0.024(3) 0.002(2) -0.002(2) -0.001(2)
C10 0.020(2) 0.018(2) 0.027(3) 0.003(2) 0.0027(19) -0.0040(19)
C11 0.020(2) 0.024(2) 0.022(2) -0.001(2) 0.0004(19) 0.001(2)
C12 0.026(2) 0.028(3) 0.023(3) -0.007(2) 0.0017(19) 0.000(2)
C13 0.027(2) 0.008(2) 0.019(2) 0.0022(18) 0.0006(18) -0.0028(19)
C14 0.023(2) 0.026(2) 0.018(2) -0.0034(19) 0.0015(19) -0.002(2)
C15 0.022(2) 0.030(3) 0.023(3) -0.006(2) 0.0009(19) -0.001(2)
C16 0.023(2) 0.021(2) 0.022(3) -0.0055(19) -0.0009(19) -0.003(2)
C17 0.026(2) 0.011(2) 0.018(2) 0.0008(18) 0.0020(18) -0.0018(19)
C18 0.026(2) 0.030(3) 0.016(2) -0.004(2) 0.0013(19) -0.005(2)
C19 0.022(2) 0.024(2) 0.012(2) -0.0009(19) 0.0088(18) -0.003(2)
C20 0.018(2) 0.013(2) 0.021(2) -0.0022(18) 0.0011(18) 0.0011(18)
C21 0.020(2) 0.022(2) 0.019(2) 0.0021(19) 0.0035(18) -0.0008(19)
C22 0.027(2) 0.022(2) 0.024(3) 0.007(2) 0.0027(19) 0.000(2)
C23 0.024(2) 0.017(2) 0.024(2) 0.0024(19) 0.0012(19) 0.0002(19)
C24 0.017(2) 0.016(2) 0.025(2) -0.0010(19) 0.0059(18) 0.0013(18)
C25 0.029(2) 0.021(2) 0.027(3) -0.003(2) 0.004(2) -0.003(2)
C26 0.031(3) 0.028(3) 0.025(3) -0.013(2) -0.001(2) 0.000(2)
C27 0.030(2) 0.027(3) 0.018(2) 0.000(2) 0.0033(19) -0.002(2)
C28 0.017(2) 0.018(2) 0.024(2) 0.0028(19) 0.0035(18) -0.0025(18)
C29 0.015(2) 0.016(2) 0.018(2) 0.0017(18) 0.0023(17) 0.0011(18)
O3 0.0416(19) 0.0162(17) 0.0306(19) -0.0018(14) 0.0111(15) -0.0018(15)
O4 0.073(3) 0.0260(18) 0.039(2) -0.0064(16) 0.0275(19) -0.0078(18)
C30 0.022(2) 0.025(3) 0.032(3) -0.003(2) 0.006(2) 0.003(2)
C31 0.027(2) 0.022(2) 0.020(2) 0.004(2) 0.0021(19) 0.001(2)
C32 0.036(3) 0.027(3) 0.031(3) 0.000(2) -0.001(2) -0.002(2)
C33 0.053(3) 0.043(3) 0.029(3) 0.005(3) 0.010(3) 0.002(3)
C34 0.045(3) 0.038(3) 0.032(3) 0.018(2) 0.011(2) 0.007(3)
C35 0.035(3) 0.027(3) 0.046(3) 0.010(2) 0.013(2) 0.007(2)
C36 0.034(3) 0.021(2) 0.034(3) 0.001(2) 0.012(2) 0.007(2)
O5 0.0431(19) 0.0273(18) 0.0279(19) -0.0034(15) -0.0048(15) 0.0006(16)
O6 0.0378(19) 0.0158(16) 0.040(2) -0.0009(15) -0.0092(15) 0.0003(15)
C37 0.025(2) 0.021(2) 0.028(3) -0.001(2) 0.008(2) 0.001(2)
C38 0.019(2) 0.022(2) 0.025(3) 0.002(2) 0.0050(19) 0.0022(19)
C39 0.037(3) 0.029(3) 0.025(3) 0.003(2) 0.005(2) 0.004(2)
C40 0.047(3) 0.054(4) 0.027(3) 0.003(3) 0.005(2) 0.004(3)
C41 0.032(3) 0.050(4) 0.045(3) 0.026(3) 0.012(2) 0.016(3)
C42 0.038(3) 0.026(3) 0.062(4) 0.016(3) 0.020(3) 0.009(2)
C43 0.028(3) 0.023(3) 0.041(3) -0.001(2) 0.007(2) -0.001(2)
N6 0.0183(18) 0.021(2) 0.024(2) -0.0002(16) 0.0032(15) 0.0009(16)
C44 0.026(2) 0.021(2) 0.024(2) -0.003(2) 0.0045(19) 0.007(2)
C45 0.028(2) 0.023(2) 0.028(3) 0.004(2) 0.010(2) 0.006(2)
C46 0.028(2) 0.031(3) 0.030(3) 0.003(2) 0.008(2) 0.001(2)
C47 0.057(3) 0.027(3) 0.054(4) 0.009(3) 0.032(3) 0.009(3)
C48 0.026(2) 0.026(2) 0.019(2) 0.001(2) 0.0076(19) 0.004(2)
C49 0.027(2) 0.034(3) 0.024(3) -0.002(2) 0.000(2) 0.007(2)
C50 0.034(3) 0.029(3) 0.026(3) -0.008(2) 0.006(2) 0.001(2)
C51 0.058(3) 0.039(3) 0.022(3) -0.002(2) 0.003(2) -0.007(3)
C52 0.024(2) 0.023(2) 0.025(3) -0.002(2) 0.0031(19) -0.002(2)
C53 0.026(2) 0.024(3) 0.043(3) -0.003(2) 0.011(2) 0.002(2)
C54 0.036(3) 0.020(3) 0.053(3) -0.009(2) 0.015(2) -0.002(2)
C55 0.049(3) 0.034(3) 0.050(4) -0.012(3) 0.011(3) -0.005(3)
C56 0.020(2) 0.025(2) 0.020(2) -0.002(2) 0.0035(18) 0.001(2)
C57 0.029(2) 0.023(2) 0.019(2) 0.0037(19) 0.0080(19) -0.001(2)
C58 0.031(2) 0.029(3) 0.019(2) -0.005(2) 0.002(2) 0.004(2)
C59 0.039(3) 0.038(3) 0.024(3) 0.001(2) 0.003(2) 0.003(2)
N7 0.0183(18) 0.0189(19) 0.022(2) -0.0023(16) 0.0035(15) -0.0024(16)
C60 0.026(2) 0.016(2) 0.028(3) 0.0006(19) 0.004(2) 0.0025(19)
C61 0.026(2) 0.022(2) 0.034(3) 0.001(2) 0.000(2) -0.002(2)
C62 0.032(3) 0.022(2) 0.038(3) 0.001(2) -0.004(2) -0.002(2)
C63 0.052(3) 0.028(3) 0.051(4) 0.007(3) -0.008(3) -0.010(3)
C64 0.016(2) 0.021(2) 0.023(2) -0.0015(19) -0.0022(18) 0.0032(19)
C65 0.029(2) 0.031(3) 0.021(2) -0.006(2) 0.006(2) 0.005(2)
C66 0.033(3) 0.036(3) 0.019(3) -0.004(2) 0.001(2) 0.002(2)
C67 0.037(3) 0.039(3) 0.020(3) 0.003(2) -0.005(2) 0.006(2)
C68 0.017(2) 0.023(2) 0.032(3) -0.001(2) 0.0058(19) -0.0025(19)
C69 0.019(2) 0.025(2) 0.027(3) 0.001(2) 0.0020(19) 0.000(2)
C70 0.023(2) 0.026(3) 0.032(3) 0.001(2) 0.001(2) -0.002(2)
C71 0.035(3) 0.026(3) 0.046(3) 0.000(2) 0.002(2) -0.003(2)
C72 0.024(2) 0.029(3) 0.016(2) -0.003(2) 0.0038(19) 0.005(2)
C73 0.028(2) 0.032(3) 0.023(3) -0.002(2) 0.004(2) 0.003(2)
C74 0.036(3) 0.038(3) 0.021(3) -0.004(2) -0.001(2) 0.004(2)
C75 0.056(3) 0.046(3) 0.023(3) -0.007(2) 0.002(2) 0.013(3)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C11 1.237(4) . ?
O2 C19 1.224(4) . ?
N1 C11 1.378(5) . ?
N1 C10 1.408(5) . ?
N2 C11 1.354(5) . ?
N2 C12 1.453(5) . ?
N3 C17 1.343(5) . ?
N3 C13 1.359(5) . ?
N4 C19 1.370(5) . ?
N4 C18 1.445(5) . ?
N5 C19 1.381(5) . ?
N5 C20 1.409(4) . ?
C1 C2 1.413(5) . ?
C1 C10 1.429(5) . ?
C1 C6 1.432(5) . ?
C2 C3 1.369(5) . ?
C3 C4 1.403(5) . ?
C4 C5 1.355(6) . ?
C5 C6 1.416(5) . ?
C6 C7 1.400(6) . ?
C7 C8 1.362(6) . ?
C8 C9 1.419(6) . ?
C9 C10 1.358(5) . ?
C12 C13 1.506(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.375(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.509(5) . ?
C20 C21 1.378(5) . ?
C20 C29 1.427(5) . ?
C21 C22 1.399(5) . ?
C22 C23 1.368(5) . ?
C23 C24 1.410(5) . ?
C24 C25 1.418(5) . ?
C24 C29 1.427(5) . ?
C25 C26 1.360(5) . ?
C26 C27 1.411(5) . ?
C27 C28 1.365(5) . ?
C28 C29 1.421(5) . ?
O3 C30 1.255(5) . ?
O4 C30 1.252(5) . ?
C30 C31 1.517(5) . ?
C31 C36 1.381(5) . ?
C31 C32 1.396(6) . ?
C32 C33 1.398(6) . ?
C33 C34 1.380(6) . ?
C34 C35 1.375(6) . ?
C35 C36 1.394(5) . ?
O5 C37 1.240(5) . ?
O6 C37 1.272(5) . ?
C37 C38 1.506(5) . ?
C38 C39 1.376(6) . ?
C38 C43 1.386(5) . ?
C39 C40 1.379(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.379(6) . ?
C42 C43 1.382(6) . ?
N6 C56 1.513(5) . ?
N6 C44 1.517(5) . ?
N6 C52 1.520(5) . ?
N6 C48 1.523(4) . ?
C44 C45 1.518(5) . ?
C45 C46 1.529(5) . ?
C46 C47 1.514(5) . ?
C48 C49 1.504(5) . ?
C49 C50 1.533(5) . ?
C50 C51 1.526(5) . ?
C52 C53 1.520(5) . ?
C53 C54 1.513(5) . ?
C54 C55 1.519(5) . ?
C56 C57 1.518(5) . ?
C57 C58 1.509(5) . ?
C58 C59 1.532(5) . ?
N7 C64 1.504(5) . ?
N7 C60 1.518(4) . ?
N7 C68 1.519(4) . ?
N7 C72 1.528(4) . ?
C60 C61 1.525(5) . ?
C61 C62 1.520(5) . ?
C62 C63 1.531(5) . ?
C64 C65 1.530(5) . ?
C65 C66 1.521(5) . ?
C66 C67 1.509(5) . ?
C68 C69 1.522(5) . ?
C69 C70 1.519(5) . ?
C70 C71 1.533(5) . ?
C72 C73 1.520(5) . ?
C73 C74 1.528(5) . ?
C74 C75 1.521(5) . ?
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
C11 N1 C10 123.7(3) . . ?
C11 N2 C12 121.4(3) . . ?
C17 N3 C13 117.8(3) . . ?
C19 N4 C18 120.7(4) . . ?
C19 N5 C20 124.6(3) . . ?
C2 C1 C10 123.2(4) . . ?
C2 C1 C6 118.5(4) . . ?
C10 C1 C6 118.3(4) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 C6 121.2(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 C1 120.4(4) . . ?
C5 C6 C1 118.6(4) . . ?
C8 C7 C6 120.1(4) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 121.9(4) . . ?
C9 C10 N1 121.4(4) . . ?
C9 C10 C1 119.3(4) . . ?
N1 C10 C1 119.3(4) . . ?
O1 C11 N2 122.9(4) . . ?
O1 C11 N1 123.5(4) . . ?
N2 C11 N1 113.7(3) . . ?
N2 C12 C13 113.8(3) . . ?
N3 C13 C14 122.4(4) . . ?
N3 C13 C12 114.1(3) . . ?
C14 C13 C12 123.5(4) . . ?
C15 C14 C13 118.8(4) . . ?
C14 C15 C16 119.7(4) . . ?
C17 C16 C15 118.4(4) . . ?
N3 C17 C16 122.9(4) . . ?
N3 C17 C18 114.1(3) . . ?
C16 C17 C18 123.1(4) . . ?
N4 C18 C17 115.7(3) . . ?
O2 C19 N4 123.3(4) . . ?
O2 C19 N5 123.5(4) . . ?
N4 C19 N5 113.1(4) . . ?
C21 C20 N5 122.0(4) . . ?
C21 C20 C29 119.6(4) . . ?
N5 C20 C29 118.5(3) . . ?
C20 C21 C22 120.6(4) . . ?
C23 C22 C21 121.6(4) . . ?
C22 C23 C24 119.4(4) . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 C29 120.1(4) . . ?
C25 C24 C29 119.3(4) . . ?
C26 C25 C24 121.3(4) . . ?
C25 C26 C27 119.6(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 121.2(4) . . ?
C28 C29 C24 117.7(4) . . ?
C28 C29 C20 123.7(4) . . ?
C24 C29 C20 118.6(4) . . ?
O4 C30 O3 125.3(4) . . ?
O4 C30 C31 117.1(4) . . ?
O3 C30 C31 117.5(4) . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 C30 122.0(4) . . ?
C32 C31 C30 119.1(4) . . ?
C31 C32 C33 120.1(4) . . ?
C34 C33 C32 120.2(5) . . ?
C35 C34 C33 119.7(4) . . ?
C34 C35 C36 120.4(4) . . ?
C31 C36 C35 120.6(4) . . ?
O5 C37 O6 124.9(4) . . ?
O5 C37 C38 119.0(4) . . ?
O6 C37 C38 116.0(4) . . ?
C39 C38 C43 118.3(4) . . ?
C39 C38 C37 120.5(4) . . ?
C43 C38 C37 121.2(4) . . ?
C38 C39 C40 121.8(4) . . ?
C39 C40 C41 119.5(5) . . ?
C42 C41 C40 119.4(5) . . ?
C41 C42 C43 120.5(5) . . ?
C42 C43 C38 120.5(5) . . ?
C56 N6 C44 110.6(3) . . ?
C56 N6 C52 110.6(3) . . ?
C44 N6 C52 107.0(3) . . ?
C56 N6 C48 107.0(3) . . ?
C44 N6 C48 110.3(3) . . ?
C52 N6 C48 111.4(3) . . ?
N6 C44 C45 115.7(3) . . ?
C44 C45 C46 110.3(3) . . ?
C47 C46 C45 112.1(3) . . ?
C49 C48 N6 114.4(3) . . ?
C48 C49 C50 112.1(3) . . ?
C51 C50 C49 113.2(4) . . ?
N6 C52 C53 116.8(3) . . ?
C54 C53 C52 110.5(3) . . ?
C53 C54 C55 112.7(4) . . ?
N6 C56 C57 115.8(3) . . ?
C58 C57 C56 110.7(3) . . ?
C57 C58 C59 112.5(3) . . ?
C64 N7 C60 111.7(3) . . ?
C64 N7 C68 110.6(3) . . ?
C60 N7 C68 106.5(3) . . ?
C64 N7 C72 106.7(3) . . ?
C60 N7 C72 110.8(3) . . ?
C68 N7 C72 110.6(3) . . ?
N7 C60 C61 116.0(3) . . ?
C62 C61 C60 110.8(3) . . ?
C61 C62 C63 112.2(4) . . ?
N7 C64 C65 115.1(3) . . ?
C66 C65 C64 111.5(3) . . ?
C67 C66 C65 113.7(4) . . ?
N7 C68 C69 116.0(3) . . ?
C70 C69 C68 109.1(3) . . ?
C69 C70 C71 112.4(3) . . ?
C73 C72 N7 115.2(3) . . ?
C72 C73 C74 110.5(3) . . ?
C75 C74 C73 111.1(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
N1 H901 O3 0.88 1.94 2.816(4) 171.9 .
N2 H902 O4 0.88 1.95 2.809(4) 166.1 .
N4 H904 O5 0.88 1.96 2.831(4) 170.1 .
N5 H905 O6 0.88 1.91 2.760(4) 161.6 .
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_iucr_refine_instructions_details 
;
TITL 2012acc0042 in P2(1)/n
CELL 0.71073 8.6231 41.5983 19.4128 90.000 100.518 90.000
ZERR 4 0.0027 0.0126 0.0064 0.000 0.005 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H N O
UNIT 300 428 28 24
MERG 2
SHEL 7 0.84
OMIT 6 0 10
OMIT 1 34 4
FMAP 2
HTAB
HTAB N1 O3
HTAB N2 O4
HTAB N4 O5
HTAB N5 O6
PLAN 20
SIZE 0.02 0.04 0.22
ACTA 55.00
BOND
L.S. 4
TEMP -173.00
WGHT 0.0344 0.4251
FVAR 0.18214
MOLE 1
O1 4 0.815427 0.044497 0.451611 11.00000 0.03700 0.03260 =
0.02129 -0.00006 0.01081 -0.00520
O2 4 1.055588 0.223471 0.723716 11.00000 0.02617 0.02341 =
0.01760 0.00414 -0.00304 0.00363
N1 3 0.927205 0.044215 0.352452 11.00000 0.02958 0.01724 =
0.01459 -0.00111 0.00169 -0.00174
AFIX 43
H901 2 0.957988 0.056529 0.320627 11.00000 -1.20000
AFIX 0
N2 3 0.918248 0.090512 0.415127 11.00000 0.03422 0.02292 =
0.02019 -0.00557 0.00831 -0.00534
AFIX 43
H902 2 0.972330 0.099254 0.385658 11.00000 -1.20000
AFIX 0
N3 3 0.957615 0.133566 0.582757 11.00000 0.02542 0.01689 =
0.01317 -0.00310 -0.00022 -0.00135
N4 3 1.124741 0.171452 0.751697 11.00000 0.02635 0.02022 =
0.01524 -0.00208 -0.00143 0.00156
AFIX 43
H904 2 1.189149 0.158559 0.779288 11.00000 -1.20000
AFIX 0
N5 3 1.242418 0.212547 0.821182 11.00000 0.02440 0.01520 =
0.00910 0.00137 -0.00039 -0.00379
AFIX 43
H905 2 1.278498 0.197207 0.851051 11.00000 -1.20000
AFIX 0
C1 1 0.901376 -0.001765 0.272510 11.00000 0.01840 0.01916 =
0.02262 -0.00048 0.00266 -0.00103
C2 1 0.874789 0.017938 0.212195 11.00000 0.02324 0.01777 =
0.02101 -0.00289 0.00614 0.00102
AFIX 43
H2 2 0.876716 0.040655 0.217289 11.00000 -1.20000
AFIX 0
C3 1 0.846282 0.004705 0.146495 11.00000 0.02386 0.02436 =
0.02430 0.00007 0.00528 -0.00061
AFIX 43
H3 2 0.826733 0.018287 0.106506 11.00000 -1.20000
AFIX 0
C4 1 0.845767 -0.028793 0.137875 11.00000 0.03834 0.02777 =
0.02369 -0.00928 0.00685 0.00247
AFIX 43
H4 2 0.826567 -0.037735 0.092075 11.00000 -1.20000
AFIX 0
C5 1 0.872475 -0.048475 0.194442 11.00000 0.03300 0.02064 =
0.03782 -0.00727 0.00805 -0.00314
AFIX 43
H5 2 0.870908 -0.071101 0.187709 11.00000 -1.20000
AFIX 0
C6 1 0.902660 -0.035927 0.263368 11.00000 0.02243 0.02120 =
0.02723 -0.00115 0.00256 0.00242
C7 1 0.929174 -0.056344 0.321658 11.00000 0.04222 0.01786 =
0.03356 -0.00020 0.00713 0.00251
AFIX 43
H7 2 0.929872 -0.078980 0.315232 11.00000 -1.20000
AFIX 0
C8 1 0.953971 -0.043806 0.387569 11.00000 0.04916 0.02348 =
0.03090 0.01604 -0.00149 -0.00033
AFIX 43
H8 2 0.972697 -0.057689 0.427073 11.00000 -1.20000
AFIX 0
C9 1 0.951836 -0.010005 0.397238 11.00000 0.03861 0.02776 =
0.02413 0.00175 -0.00202 -0.00070
AFIX 43
H9 2 0.968716 -0.001620 0.443525 11.00000 -1.20000
AFIX 0
C10 1 0.926364 0.010704 0.342250 11.00000 0.01978 0.01774 =
0.02663 0.00277 0.00281 -0.00410
C11 1 0.882512 0.058812 0.409494 11.00000 0.02033 0.02426 =
0.02166 -0.00103 0.00039 0.00081
C12 1 0.869137 0.110390 0.468825 11.00000 0.02568 0.02803 =
0.02254 -0.00718 0.00175 -0.00027
AFIX 23
H12A 2 0.794130 0.098015 0.491458 11.00000 -1.20000
H12B 2 0.812534 0.129433 0.446225 11.00000 -1.20000
AFIX 0
C13 1 1.003491 0.121613 0.524463 11.00000 0.02676 0.00802 =
0.01922 0.00218 0.00060 -0.00277
C14 1 1.159040 0.120724 0.516917 11.00000 0.02309 0.02592 =
0.01773 -0.00345 0.00139 -0.00205
AFIX 43
H14 2 1.187678 0.112275 0.475529 11.00000 -1.20000
AFIX 0
C15 1 1.272260 0.132282 0.570334 11.00000 0.02170 0.02999 =
0.02317 -0.00604 0.00089 -0.00090
AFIX 43
H15 2 1.380450 0.131580 0.566460 11.00000 -1.20000
AFIX 0
C16 1 1.227954 0.144957 0.629838 11.00000 0.02332 0.02097 =
0.02190 -0.00553 -0.00087 -0.00281
AFIX 43
H16 2 1.304575 0.153277 0.666988 11.00000 -1.20000
AFIX 0
C17 1 1.069852 0.145200 0.633826 11.00000 0.02572 0.01147 =
0.01762 0.00085 0.00199 -0.00185
C18 1 1.007951 0.158030 0.696279 11.00000 0.02642 0.02990 =
0.01597 -0.00436 0.00136 -0.00543
AFIX 23
H18A 2 0.928591 0.174842 0.679765 11.00000 -1.20000
H18B 2 0.953067 0.140353 0.716146 11.00000 -1.20000
AFIX 0
C19 1 1.136338 0.204023 0.761775 11.00000 0.02251 0.02390 =
0.01202 -0.00085 0.00874 -0.00250
C20 1 1.296956 0.244068 0.837347 11.00000 0.01793 0.01318 =
0.02099 -0.00217 0.00112 0.00116
C21 1 1.303456 0.266647 0.786026 11.00000 0.01970 0.02195 =
0.01866 0.00208 0.00347 -0.00080
AFIX 43
H21 2 1.261439 0.261688 0.738516 11.00000 -1.20000
AFIX 0
C22 1 1.371332 0.296802 0.803222 11.00000 0.02659 0.02229 =
0.02383 0.00702 0.00266 0.00018
AFIX 43
H22 2 1.375405 0.311929 0.766934 11.00000 -1.20000
AFIX 0
C23 1 1.431985 0.305052 0.870979 11.00000 0.02371 0.01689 =
0.02360 0.00238 0.00120 0.00017
AFIX 43
H23 2 1.480672 0.325398 0.881395 11.00000 -1.20000
AFIX 0
C24 1 1.421561 0.283073 0.925212 11.00000 0.01742 0.01590 =
0.02530 -0.00107 0.00585 0.00124
C25 1 1.477272 0.291467 0.996240 11.00000 0.02893 0.02124 =
0.02720 -0.00295 0.00391 -0.00347
AFIX 43
H25 2 1.527753 0.311621 1.006936 11.00000 -1.20000
AFIX 0
C26 1 1.459861 0.271243 1.049314 11.00000 0.03101 0.02836 =
0.02533 -0.01319 -0.00054 -0.00045
AFIX 43
H26 2 1.495322 0.277499 1.096634 11.00000 -1.20000
AFIX 0
C27 1 1.388838 0.240915 1.033731 11.00000 0.02978 0.02710 =
0.01766 -0.00024 0.00319 -0.00162
AFIX 43
H27 2 1.375632 0.226887 1.070843 11.00000 -1.20000
AFIX 0
C28 1 1.338853 0.231487 0.965928 11.00000 0.01721 0.01784 =
0.02384 0.00276 0.00346 -0.00257
AFIX 43
H28 2 1.294733 0.210668 0.956585 11.00000 -1.20000
AFIX 0
C29 1 1.351619 0.252245 0.909087 11.00000 0.01513 0.01606 =
0.01843 0.00169 0.00231 0.00106
MOLE 2
O3 4 1.055910 0.082180 0.256764 11.00000 0.04151 0.01623 =
0.03055 -0.00179 0.01103 -0.00180
O4 4 1.054276 0.126892 0.319730 11.00000 0.07264 0.02593 =
0.03894 -0.00639 0.02745 -0.00784
C30 1 1.071478 0.111976 0.265627 11.00000 0.02178 0.02447 =
0.03155 -0.00289 0.00562 0.00261
C31 1 1.119337 0.131490 0.206888 11.00000 0.02717 0.02190 =
0.02007 0.00428 0.00211 0.00128
C32 1 1.120313 0.116752 0.142365 11.00000 0.03585 0.02701 =
0.03093 -0.00040 -0.00092 -0.00190
AFIX 43
H32 2 1.085123 0.095181 0.134821 11.00000 -1.20000
AFIX 0
C33 1 1.172965 0.133674 0.088843 11.00000 0.05318 0.04301 =
0.02873 0.00504 0.01011 0.00166
AFIX 43
H33 2 1.175674 0.123414 0.045359 11.00000 -1.20000
AFIX 0
C34 1 1.221035 0.165239 0.098953 11.00000 0.04447 0.03809 =
0.03208 0.01788 0.01092 0.00672
AFIX 43
H34 2 1.257121 0.176694 0.062587 11.00000 -1.20000
AFIX 0
C35 1 1.216469 0.180041 0.161918 11.00000 0.03551 0.02659 =
0.04624 0.00962 0.01346 0.00652
AFIX 43
H35 2 1.248803 0.201815 0.168827 11.00000 -1.20000
AFIX 0
C36 1 1.164684 0.163283 0.215651 11.00000 0.03358 0.02117 =
0.03440 0.00115 0.01207 0.00700
AFIX 43
H36 2 1.160556 0.173832 0.258682 11.00000 -1.20000
AFIX 0
MOLE 3
O5 4 1.308792 0.123882 0.833115 11.00000 0.04309 0.02723 =
0.02799 -0.00339 -0.00475 0.00067
O6 4 1.411945 0.164799 0.900184 11.00000 0.03779 0.01583 =
0.04008 -0.00088 -0.00921 0.00031
C37 1 1.386968 0.135034 0.887846 11.00000 0.02455 0.02131 =
0.02792 -0.00069 0.00817 0.00084
C38 1 1.460468 0.112302 0.944907 11.00000 0.01894 0.02208 =
0.02500 0.00164 0.00496 0.00217
C39 1 1.535233 0.123886 1.008815 11.00000 0.03743 0.02874 =
0.02459 0.00314 0.00508 0.00412
AFIX 43
H39 2 1.540838 0.146457 1.016307 11.00000 -1.20000
AFIX 0
C40 1 1.602190 0.103631 1.062238 11.00000 0.04700 0.05416 =
0.02718 0.00314 0.00477 0.00454
AFIX 43
H40 2 1.654993 0.112211 1.105571 11.00000 -1.20000
AFIX 0
C41 1 1.591920 0.070735 1.052280 11.00000 0.03209 0.05001 =
0.04479 0.02623 0.01161 0.01585
AFIX 43
H41 2 1.635419 0.056527 1.089078 11.00000 -1.20000
AFIX 0
C42 1 1.518011 0.058725 0.988489 11.00000 0.03771 0.02630 =
0.06171 0.01582 0.01978 0.00863
AFIX 43
H42 2 1.511360 0.036141 0.981276 11.00000 -1.20000
AFIX 0
C43 1 1.453522 0.079298 0.934956 11.00000 0.02818 0.02248 =
0.04074 -0.00081 0.00716 -0.00092
AFIX 43
H43 2 1.404083 0.070757 0.891026 11.00000 -1.20000
AFIX 0
MOLE 4
N6 3 0.816051 0.215402 0.896817 11.00000 0.01834 0.02130 =
0.02418 -0.00024 0.00321 0.00103
C44 1 0.913917 0.185222 0.894723 11.00000 0.02603 0.02116 =
0.02386 -0.00274 0.00451 0.00731
AFIX 23
H44A 2 1.011785 0.187366 0.930095 11.00000 -1.20000
H44B 2 0.945010 0.183908 0.848169 11.00000 -1.20000
AFIX 0
C45 1 0.834124 0.153893 0.908036 11.00000 0.02842 0.02292 =
0.02798 0.00352 0.01038 0.00586
AFIX 23
H45A 2 0.729784 0.152519 0.876870 11.00000 -1.20000
H45B 2 0.817389 0.153312 0.957134 11.00000 -1.20000
AFIX 0
C46 1 0.935657 0.125281 0.894503 11.00000 0.02766 0.03116 =
0.02955 0.00293 0.00761 0.00158
AFIX 23
H46A 2 0.944404 0.124955 0.844363 11.00000 -1.20000
H46B 2 1.043106 0.127907 0.922371 11.00000 -1.20000
AFIX 0
C47 1 0.867745 0.093610 0.913390 11.00000 0.05706 0.02686 =
0.05347 0.00855 0.03197 0.00869
AFIX 137
H47A 2 0.868192 0.093012 0.963891 11.00000 -1.50000
H47B 2 0.931838 0.075875 0.900681 11.00000 -1.50000
H47C 2 0.759238 0.091439 0.887824 11.00000 -1.50000
AFIX 0
C48 1 0.758278 0.217623 0.966272 11.00000 0.02648 0.02563 =
0.01862 0.00096 0.00756 0.00452
AFIX 23
H48A 2 0.694024 0.237357 0.966070 11.00000 -1.20000
H48B 2 0.688778 0.199020 0.970137 11.00000 -1.20000
AFIX 0
C49 1 0.887678 0.218240 1.029756 11.00000 0.02722 0.03355 =
0.02411 -0.00243 -0.00003 0.00677
AFIX 23
H49A 2 0.959471 0.236432 1.025682 11.00000 -1.20000
H49B 2 0.949649 0.198127 1.031508 11.00000 -1.20000
AFIX 0
C50 1 0.822971 0.221690 1.097850 11.00000 0.03431 0.02904 =
0.02558 -0.00844 0.00648 0.00101
AFIX 23
H50A 2 0.912436 0.224215 1.137427 11.00000 -1.20000
H50B 2 0.758106 0.241442 1.095221 11.00000 -1.20000
AFIX 0
C51 1 0.723138 0.193068 1.112480 11.00000 0.05839 0.03914 =
0.02218 -0.00226 0.00350 -0.00724
AFIX 137
H51A 2 0.632291 0.190833 1.074270 11.00000 -1.50000
H51B 2 0.686038 0.196545 1.156699 11.00000 -1.50000
H51C 2 0.786971 0.173445 1.115866 11.00000 -1.50000
AFIX 0
C52 1 0.920824 0.243775 0.886797 11.00000 0.02442 0.02298 =
0.02540 -0.00165 0.00313 -0.00222
AFIX 23
H52A 2 1.022888 0.241068 0.919159 11.00000 -1.20000
H52B 2 0.942471 0.242863 0.838477 11.00000 -1.20000
AFIX 0
C53 1 0.857572 0.277065 0.898450 11.00000 0.02595 0.02443 =
0.04309 -0.00272 0.01117 0.00194
AFIX 23
H53A 2 0.757776 0.280707 0.865055 11.00000 -1.20000
H53B 2 0.834932 0.278537 0.946545 11.00000 -1.20000
AFIX 0
C54 1 0.976239 0.302616 0.888245 11.00000 0.03558 0.02037 =
0.05325 -0.00918 0.01480 -0.00186
AFIX 23
H54A 2 0.986236 0.303164 0.838259 11.00000 -1.20000
H54B 2 1.080522 0.296819 0.915993 11.00000 -1.20000
AFIX 0
C55 1 0.930398 0.335844 0.910102 11.00000 0.04905 0.03440 =
0.05020 -0.01221 0.01055 -0.00506
AFIX 137
H55A 2 0.825170 0.341338 0.884311 11.00000 -1.50000
H55B 2 1.006993 0.351668 0.899588 11.00000 -1.50000
H55C 2 0.929461 0.335960 0.960506 11.00000 -1.50000
AFIX 0
C56 1 0.671335 0.214654 0.839529 11.00000 0.01962 0.02495 =
0.02028 -0.00155 0.00344 0.00078
AFIX 23
H56A 2 0.620636 0.236078 0.837081 11.00000 -1.20000
H56B 2 0.595737 0.198977 0.852949 11.00000 -1.20000
AFIX 0
C57 1 0.700011 0.205987 0.766920 11.00000 0.02888 0.02255 =
0.01869 0.00371 0.00801 -0.00133
AFIX 23
H57A 2 0.784060 0.219918 0.754705 11.00000 -1.20000
H57B 2 0.736095 0.183400 0.766709 11.00000 -1.20000
AFIX 0
C58 1 0.551271 0.210141 0.713069 11.00000 0.03051 0.02929 =
0.01881 -0.00531 0.00189 0.00345
AFIX 23
H58A 2 0.514954 0.232685 0.714042 11.00000 -1.20000
H58B 2 0.467795 0.196132 0.725549 11.00000 -1.20000
AFIX 0
C59 1 0.575063 0.201905 0.638794 11.00000 0.03901 0.03755 =
0.02392 0.00073 0.00348 0.00270
AFIX 137
H59A 2 0.655780 0.216060 0.625697 11.00000 -1.50000
H59B 2 0.475521 0.204907 0.605881 11.00000 -1.50000
H59C 2 0.609110 0.179480 0.637286 11.00000 -1.50000
AFIX 0
MOLE 5
N7 3 0.405123 0.015191 1.270435 11.00000 0.01833 0.01887 =
0.02170 -0.00225 0.00350 -0.00233
C60 1 0.489784 -0.016850 1.282897 11.00000 0.02575 0.01647 =
0.02761 0.00064 0.00412 0.00242
AFIX 23
H60A 2 0.563341 -0.015771 1.328401 11.00000 -1.20000
H60B 2 0.554041 -0.019897 1.246030 11.00000 -1.20000
AFIX 0
C61 1 0.384955 -0.046329 1.283519 11.00000 0.02562 0.02221 =
0.03417 0.00117 0.00004 -0.00213
AFIX 23
H61A 2 0.336586 -0.045927 1.326005 11.00000 -1.20000
H61B 2 0.298971 -0.045822 1.242059 11.00000 -1.20000
AFIX 0
C62 1 0.479884 -0.077068 1.282614 11.00000 0.03224 0.02184 =
0.03759 0.00110 -0.00354 -0.00188
AFIX 23
H62A 2 0.568295 -0.077050 1.323097 11.00000 -1.20000
H62B 2 0.525304 -0.077672 1.239334 11.00000 -1.20000
AFIX 0
C63 1 0.379293 -0.107165 1.285803 11.00000 0.05236 0.02825 =
0.05100 0.00683 -0.00785 -0.00961
AFIX 137
H63A 2 0.340023 -0.107417 1.330096 11.00000 -1.50000
H63B 2 0.443572 -0.126366 1.282796 11.00000 -1.50000
H63C 2 0.289885 -0.106981 1.246560 11.00000 -1.50000
AFIX 0
C64 1 0.281793 0.014748 1.204711 11.00000 0.01622 0.02086 =
0.02289 -0.00148 -0.00220 0.00325
AFIX 23
H64A 2 0.233220 0.036351 1.197980 11.00000 -1.20000
H64B 2 0.197978 -0.000591 1.211347 11.00000 -1.20000
AFIX 0
C65 1 0.342126 0.005510 1.138014 11.00000 0.02902 0.03130 =
0.02095 -0.00568 0.00600 0.00517
AFIX 23
H65A 2 0.423666 0.021102 1.129921 11.00000 -1.20000
H65B 2 0.391675 -0.016017 1.144180 11.00000 -1.20000
AFIX 0
C66 1 0.209439 0.005049 1.074551 11.00000 0.03315 0.03602 =
0.01930 -0.00376 0.00095 0.00202
AFIX 23
H66A 2 0.251528 -0.002982 1.033615 11.00000 -1.20000
H66B 2 0.127246 -0.010203 1.083507 11.00000 -1.20000
AFIX 0
C67 1 0.134426 0.037499 1.056760 11.00000 0.03679 0.03874 =
0.02008 0.00342 -0.00514 0.00586
AFIX 137
H67A 2 0.084837 0.044879 1.095509 11.00000 -1.50000
H67B 2 0.054298 0.035742 1.014073 11.00000 -1.50000
H67C 2 0.215440 0.052945 1.049146 11.00000 -1.50000
AFIX 0
C68 1 0.530612 0.040208 1.265035 11.00000 0.01666 0.02331 =
0.03222 -0.00144 0.00573 -0.00250
AFIX 23
H68A 2 0.588015 0.033446 1.227710 11.00000 -1.20000
H68B 2 0.607339 0.040323 1.309699 11.00000 -1.20000
AFIX 0
C69 1 0.471941 0.074417 1.249533 11.00000 0.01936 0.02457 =
0.02667 0.00091 0.00199 0.00013
AFIX 23
H69A 2 0.414775 0.075960 1.200553 11.00000 -1.20000
H69B 2 0.398308 0.080382 1.281022 11.00000 -1.20000
AFIX 0
C70 1 0.612102 0.097149 1.260637 11.00000 0.02270 0.02625 =
0.03171 0.00150 0.00148 -0.00165
AFIX 23
H70A 2 0.687531 0.090265 1.230726 11.00000 -1.20000
H70B 2 0.666548 0.095843 1.310079 11.00000 -1.20000
AFIX 0
C71 1 0.563467 0.132085 1.243253 11.00000 0.03529 0.02639 =
0.04639 0.00017 0.00245 -0.00283
AFIX 137
H71A 2 0.512828 0.133649 1.193891 11.00000 -1.50000
H71B 2 0.657183 0.145868 1.251809 11.00000 -1.50000
H71C 2 0.489297 0.139071 1.272947 11.00000 -1.50000
AFIX 0
C72 1 0.319920 0.023217 1.330708 11.00000 0.02387 0.02842 =
0.01643 -0.00263 0.00374 0.00464
AFIX 23
H72A 2 0.244064 0.040809 1.315498 11.00000 -1.20000
H72B 2 0.258442 0.004152 1.340249 11.00000 -1.20000
AFIX 0
C73 1 0.426372 0.033252 1.398582 11.00000 0.02796 0.03178 =
0.02331 -0.00196 0.00351 0.00302
AFIX 23
H73A 2 0.474898 0.054341 1.392054 11.00000 -1.20000
H73B 2 0.512129 0.017311 1.411117 11.00000 -1.20000
AFIX 0
C74 1 0.331974 0.035619 1.457786 11.00000 0.03615 0.03812 =
0.02082 -0.00433 -0.00120 0.00374
AFIX 23
H74A 2 0.237052 0.048994 1.442301 11.00000 -1.20000
H74B 2 0.296684 0.013890 1.468900 11.00000 -1.20000
AFIX 0
C75 1 0.430486 0.050321 1.523177 11.00000 0.05625 0.04624 =
0.02324 -0.00677 0.00171 0.01272
AFIX 137
H75A 2 0.525277 0.037274 1.538146 11.00000 -1.50000
H75B 2 0.368403 0.050938 1.560706 11.00000 -1.50000
H75C 2 0.461250 0.072222 1.512813 11.00000 -1.50000
HKLF 4
REM 2012acc0042 in P2(1)/n
REM R1 = 0.1017 for 7673 Fo > 4sig(Fo) and 0.1605 for all 12037 data
REM 801 parameters refined using 0 restraints
END
WGHT 0.0344 0.4251
REM Highest difference peak 0.384, deepest hole -0.248, 1-sigma level 0.057
Q1 1 1.4046 0.2226 0.2231 11.00000 0.05 0.38
Q2 1 1.4549 0.2632 0.9222 11.00000 0.05 0.24
Q3 1 1.3544 0.2435 0.9395 11.00000 0.05 0.23
Q4 1 0.8591 -0.0870 0.3365 11.00000 0.05 0.22
Q5 1 1.0739 0.3061 0.9653 11.00000 0.05 0.21
Q6 1 0.4028 0.2148 0.5795 11.00000 0.05 0.21
Q7 1 0.5720 0.1718 0.8035 11.00000 0.05 0.21
Q8 1 0.6279 0.2432 0.8618 11.00000 0.05 0.21
Q9 1 0.9551 0.1037 0.9798 11.00000 0.05 0.21
Q10 1 1.0635 0.2606 0.7421 11.00000 0.05 0.21
Q11 1 1.0327 0.0354 0.1835 11.00000 0.05 0.20
Q12 1 1.1373 0.2169 1.0770 11.00000 0.05 0.20
Q13 1 0.2201 0.0434 1.2537 11.00000 0.05 0.20
Q14 1 1.0970 0.0797 0.1078 11.00000 0.05 0.20
Q15 1 0.7566 0.2785 0.9027 11.00000 0.05 0.20
Q16 1 0.2851 -0.0689 1.4162 11.00000 0.05 0.20
Q17 1 1.0290 0.0545 0.3399 11.00000 0.05 0.19
Q18 1 0.9403 0.2212 1.1180 11.00000 0.05 0.19
Q19 1 0.6594 0.1479 0.9041 11.00000 0.05 0.19
Q20 1 1.0108 0.0924 0.1653 11.00000 0.05 0.19
;