# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012
data_global
_journal_name_full CrystEngComm
_journal_coden_cambridge 1350
_journal_year ?
_journal_volume ?
_journal_page_first ?
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
A.Gomez
;
Department of Physics
University of Guelph
N1G 2W1
Guelph, Ontario
Canada
;
.
;
agomez@physics.uoguelph.ca
;
S.G.Antonio
;
Departamento de F\'isico-Qu\'imica - Instituto de Qu\'imica
Universidade Estadual Paulista
Caixa Postal 355
CEP: 14801-970
Araraquara - S\~ao Paulo
Brazil
;
.
;
selma_ga@yahoo.com.br
;
G.L.B.Araujo
;
Departamento de Farm\'acia - Faculdade de Ci\^encias Farmac\^euticas
Universidade de S\~ao Paulo
S\~ao Paulo, SP
CEP: 05508-900
Brazil
;
.
;
gabriel_pharma@hotmail.com
;
F.F.Ferreira
;
Centro de Ci\^encias Naturais e Humanas (CCNH)
Universidade Federal do ABC (UFABC)
Rua Santa Ad\'elia, 166
Bairro Bangu
CEP: 09210-170
Santo Andr\'e - SP
Brazil
;
.
;
fabio.furlan@ufabc.edu.br
;
C.d.O.Paiva-Santos
;
Departamento de F\'isico-Qu\'imica - Instituto de Qu\'imica
Universidade Estadual Paulista
Caixa Postal 355
CEP: 14801-970
Araraquara - S\~ao Paulo
Brazil
;
.
;
cpaiva@iq.unesp.br
;
#####################################
# 1. SUBMISSION DETAILS AND AUTHORS #
#####################################
_publ_contact_author
;
'Antonio, Selma Gutierrez'
Departamento de F\'isico-Qu\'imica - Instituto de Qu\'imica
Universidade Estadual Paulista
Caixa Postal 355
CEP: 14801-970
Araraquara - S\~ao Paulo
Brazil
;
_publ_contact_author_email fabio.furlan@ufabc.edu.br
_publ_contact_author_fax '+55 11 49960090'
_publ_contact_author_phone '+55 11 49968370'
_publ_section_title
;
Title (type here to add)
;
_publ_contact_author_name 'Antonio, Selma Gutierrez'
data_Isotibolone
_database_code_depnum_ccdc_archive 'CCDC 813039'
#TrackingRef '- ISOTIBO_long_completed_final_rev.cif'
_audit_update_record
;
2012-01-11 # Formatted by publCIF
;
_publ_section_abstract
;
Isotibolone is frequently found as an impurity in tibolone, a drug used for
hormone reposition of post-menopause women, due to some inadequate tibolone
synthesis or as a result of degradation during drug storage. The presence of
isotibolone impurities should be detected and quantified in active
pharmaceutical ingredient products of tibolone before its use in the
manufacturing of medicaments. The X-ray powder diffraction technique offers
the possibility of quantifying isotibolone amounts at different stages of drug
production and storage, from the chemical synthesis to the final formulation.
In the course of a study involving the quantitative analysis of isotibolone by
X-ray powder diffraction, the authors determined the structure of the title
compound using a novel approach. The structure is monoclinic, space group
P2~1~ (4), with unit-cell parameters a = 6.80710(7) \%A, b
= 20.73871(18) \%A, c = 6.44901(5) \%A, b = 76.4297(5)\%, V =
884.993(15) \%A^3^ and two molecules per unit cell (Z = 2). The
molecules are hydrogen bonded in the bc plane forming layers that are
held together in the crystal by van der Waals interactions along the
a-axis.
;
_publ_section_comment
;
(type here to add)
;
_publ_section_references
;
(type here to add)
;
###################
# 2. EXPERIMENTAL #
###################
_publ_section_exptl_prep
;
A pattern was recorded at room temperature on a Stoe Stadi-P powder
diffractometer using CuKalpha1 radiation filtered by a curved Ge(111)
monochromator. The sample was loaded in a 0.3-mm glass capillary.
;
_diffrn_measurement_device_type 'Stoe STADI-P powder diffractometer'
_diffrn_radiation_probe x-ray
_diffrn_radiation_wavelength 1.54056
_diffrn_radiation_type 'Cu K\a~1~'
_diffrn_ambient_temperature 298
_cell_measurement_temperature 298(2)
_diffrn_radiation_monochromator 'curved Ge(111) monochromator'
_diffrn_radiation_source 'sealed X-ray tube'
_exptl_absorpt_correction_T_min ?
_exptl_special_details ?
_atom_sites_solution_hydrogens geom
##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################
_refine_special_details
;
A Rietveld refinement was performed with the TOPAS package using the fundamental
parameters approach as reflection profiles (convolution of appropriate source
emission profiles with axial instrument contributions as well as crystallite
microstructure effects). In order to describe small peak half width and shape
anisotropy effects, the approach of Le Bail and Jouanneaux was implemented into
the TOPAS program and the according parameters were allowed to refine freely.
Preferred orientation of the crystallites was described with a spherical
harmonics function of 4th order.
;
_computing_molecular_graphics 'Mercury 2.4'
_computing_publication_material 'TOPAS ACADEMIC 4.1'
_audit_creation_method 'TOPAS ACADEMIC 4.1 + PLATON'
_computing_data_reduction 'Topas Academic v.4.1'
_computing_cell_refinement 'Topas Academic v.4.1'
_computing_data_collection 'Win X-POW'
_pd_calc_method 'Rietveld Refinement'
_computing_structure_solution 'ab initio algorithm'
_computing_structure_refinement 'TOPAS ACADEMIC 4.1'
_refine_ls_hydrogen_treatment refall
_refine_ls_weighting_details chi**2=(1/sum(wmYo,m)*[sum(wm(Yo,m-Yc,m)**2)]
_refine_ls_weighting_scheme sigma
_refine_ls_shift/su_mean 0.0001
_refine_ls_shift/su_max 0.0001
_refine_ls_matrix_type full
_refine_ls_number_parameters 108
_refine_ls_number_constraints 2
_refine_ls_number_restraints 68
_refine_ls_goodness_of_fit_all 1.845
_pd_spec_mounting 'special glass capillary'
_pd_spec_mount_mode transmission
_pd_meas_scan_method step
_pd_proc_ls_background_function '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr '4 terms spherical harmonics'
_pd_proc_ls_profile_function 'Fundamental parameters approach'
_pd_proc_2theta_range_min 2
_pd_proc_2theta_range_max 78
_pd_proc_2theta_range_inc 0.01
_pd_proc_ls_prof_wR_expected 0.01928
_pd_proc_ls_prof_R_factor 0.02713
_pd_proc_ls_prof_wR_factor 0.03557
_refine_ls_R_Fsqd_factor 0.00847
_refine_ls_R_I_factor 0.01984
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions none
#####################
# 4. SAMPLE DETAILS #
#####################
_pd_char_colour white
_pd_char_particle_morphology ?
_chemical_name_systematic
;
(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3-one
;
_chemical_name_common
;(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3-
one
;
_chemical_formula_moiety 'C21 H28 O2'
_chemical_formula_sum 'C21 H28 O2'
_chemical_absolute_configuration rm
_chemical_formula_weight 312.446
_exptl_crystal_F_000 340
_exptl_crystal_density_diffrn 1.1725
_exptl_crystal_density_meas 1.1467
_exptl_crystal_density_method 'picnometric measurement'
_cell_special_details Monoclinic
_exptl_absorpt_coefficient_mu 0.568
_exptl_absorpt_correction_type cylinder
_exptl_absorpt_process_details
;
TOPAS:
capillary_diameter_mm 0.28
capillary_u_cm_inv !absc 229 '(in 1_on_cm)
capillary_parallel_beam
;
_pd_meas_number_of_points 7600
_pd_proc_number_of_points 7600
_reflns_number_total 394
_reflns_limit_h_min -5
_reflns_limit_h_max 5
_reflns_limit_k_min -15
_reflns_limit_k_max 15
_reflns_limit_l_min -4
_reflns_limit_l_max 4
_reflns_d_resolution_high 10.3692
_reflns_d_resolution_low 1.2178
###################
# 5. CRYSTAL DATA #
###################
# PLATON
loop_
_symmetry_equiv_pos_as_xyz
' x , y , z'
' - x , 1/2 + y , - z'
_cell_length_a 6.80704(7)
_cell_length_b 20.73858(18)
_cell_length_c 6.44900(6)
_cell_angle_alpha 90
_cell_angle_beta 76.4302(5)
_cell_angle_gamma 90
_cell_volume 884.980(15)
_cell_formula_units_Z 2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_Int_Tables_number 4
# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C9 C 2 0.70326(37) 0.50967(11) 0.48723(39) 1 2.299(45) 0.02911
C8 C 2 0.87184(40) 0.55885(12) 0.40887(47) 1 2.299(45) 0.02911
C12 C 2 0.59897(39) 0.52049(11) 0.72645(41) 1 2.299(45) 0.02911
C16 C 2 0.78299(38) 0.44046(11) 0.45484(39) 1 2.299(45) 0.02911
C7 C 2 0.78064(51) 0.62724(14) 0.44606(48) 1 2.299(45) 0.02911
C10 C 2 1.05673(57) 0.55263(19) 0.51172(67) 1 2.299(45) 0.02911
C1 C 2 0.50680(45) 0.58923(12) 0.76437(37) 1 2.299(45) 0.02911
C13 C 2 0.44596(48) 0.46904(15) 0.81288(61) 1 2.299(45) 0.02911
C15 C 2 0.61497(30) 0.38830(10) 0.52788(31) 1 2.299(45) 0.02911
C17 C 2 0.89020(68) 0.41871(14) 0.22956(48) 1 2.299(45) 0.02911
C2 C 2 0.67299(43) 0.63949(11) 0.67362(35) 1 2.299(45) 0.02911
C11 C 2 0.41375(64) 0.60013(13) 1.00628(51) 1 2.299(45) 0.02911
C14 C 2 0.52584(51) 0.39889(14) 0.76474(47) 1 2.299(45) 0.02911
C19 C 2 0.74340(29) 0.325650(94) 0.45878(31) 1 2.299(45) 0.02911
C20 C 2 0.45005(52) 0.39113(21) 0.40053(57) 1 2.299(45) 0.02911
C18 C 2 0.86449(58) 0.34320(14) 0.23310(47) 1 2.299(45) 0.02911
C3 C 2 0.71278(43) 0.68953(18) 0.79356(54) 1 2.299(45) 0.02911
C5 C 2 0.38351(49) 0.67117(15) 1.06308(56) 1 2.299(45) 0.02911
C21 C 2 0.87603(41) 0.31105(12) 0.60041(43) 1 2.299(45) 0.02911
O23 O 2 0.61793(49) 0.27208(15) 0.45056(50) 1 2.299(45) 0.02911
C4 C 2 0.57830(38) 0.70880(13) 0.99577(42) 1 2.299(45) 0.02911
C22 C 2 0.98504(65) 0.29805(21) 0.71440(70) 1 2.299(45) 0.02911
O6 O 2 0.63308(48) 0.74567(20) 1.11706(53) 1 2.299(45) 0.02911
H31 H 2 0.60457(37) 0.51594(11) 0.40372(39) 1 2.759(54) 0.03494
H30 H 2 0.91845(40) 0.55060(12) 0.25850(47) 1 2.759(54) 0.03494
H37 H 2 0.70006(39) 0.51708(11) 0.80821(41) 1 2.759(54) 0.03494
H42 H 2 0.88067(38) 0.44229(11) 0.54024(39) 1 2.759(54) 0.03494
H29 H 2 0.68485(51) 0.63466(14) 0.35984(48) 1 2.759(54) 0.03494
H28 H 2 0.88795(51) 0.65826(14) 0.40774(48) 1 2.759(54) 0.03494
H34 H 2 1.12000(57) 0.51148(19) 0.47938(67) 1 2.759(54) 0.03494
H33 H 2 1.15300(57) 0.58628(19) 0.45338(67) 1 2.759(54) 0.03494
H32 H 2 1.01500(57) 0.55958(19) 0.66408(67) 1 2.759(54) 0.03494
H24 H 2 0.40182(45) 0.59480(12) 0.69008(37) 1 2.759(54) 0.03494
H38 H 2 0.33135(48) 0.47445(15) 0.75207(61) 1 2.759(54) 0.03494
H39 H 2 0.40485(48) 0.47385(15) 0.96497(61) 1 2.759(54) 0.03494
H46 H 2 1.03079(68) 0.42987(14) 0.19441(48) 1 2.759(54) 0.03494
H47 H 2 0.82569(68) 0.43857(14) 0.12791(48) 1 2.759(54) 0.03494
H35 H 2 0.50517(64) 0.58372(13) 1.08700(51) 1 2.759(54) 0.03494
H36 H 2 0.28697(64) 0.57822(13) 1.04450(51) 1 2.759(54) 0.03494
H40 H 2 0.42017(51) 0.36795(14) 0.81254(47) 1 2.759(54) 0.03494
H41 H 2 0.63097(51) 0.39015(14) 0.83704(47) 1 2.759(54) 0.03494
H45 H 2 0.50767(52) 0.38717(21) 0.25067(57) 1 2.759(54) 0.03494
H44 H 2 0.34757(52) 0.35947(21) 0.45407(57) 1 2.759(54) 0.03494
H43 H 2 0.38867(52) 0.43337(21) 0.42737(57) 1 2.759(54) 0.03494
H48 H 2 0.99350(58) 0.32156(14) 0.19683(47) 1 2.759(54) 0.03494
H49 H 2 0.78750(58) 0.33126(14) 0.13313(47) 1 2.759(54) 0.03494
H25 H 2 0.83949(43) 0.71163(18) 0.74785(54) 1 2.759(54) 0.03494
H27 H 2 0.32349(49) 0.67682(15) 1.21181(56) 1 2.759(54) 0.03494
H26 H 2 0.29139(49) 0.68912(15) 0.98541(56) 1 2.759(54) 0.03494
H50 H 2 0.53169(49) 0.26520(15) 0.59597(50) 1 2.759(54) 0.03494
H51 H 2 1.06886(65) 0.28842(21) 0.81253(70) 1 2.759(54) 0.03494
#######################
# 6. BONDS AND ANGLES #
#######################
# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 C8 1.530(3) . 1_555 n
C9 C12 1.556(3) . 1_555 n
C9 C16 1.531(3) . 1_555 n
C9 H31 0.963(4) . 1_555 n
C8 C7 1.544(4) . 1_555 n
C8 C10 1.560(5) . 1_555 n
C8 H30 0.962(4) . 1_555 n
C12 C1 1.554(3) . 1_555 n
C12 C13 1.504(4) . 1_555 n
C12 H37 0.963(4) . 1_555 n
C16 C15 1.564(3) . 1_555 n
C16 C17 1.533(4) . 1_555 n
C16 H42 0.958(4) . 1_555 n
C7 C2 1.500(4) . 1_555 n
C7 H29 0.963(5) . 1_555 n
C7 H28 0.961(4) . 1_555 n
C10 H34 0.957(5) . 1_555 n
C10 H33 0.971(5) . 1_555 n
C10 H32 0.967(6) . 1_555 n
C1 C2 1.549(4) . 1_555 n
C1 C11 1.556(4) . 1_555 n
C1 H24 0.956(4) . 1_555 n
C13 C14 1.559(4) . 1_555 n
C13 H38 0.958(5) . 1_555 n
C13 H39 0.960(5) . 1_555 n
C15 C14 1.521(3) . 1_555 n
C15 C19 1.571(3) . 1_555 n
C15 C20 1.540(5) . 1_555 n
C17 C18 1.575(4) . 1_555 n
C17 H46 0.959(6) . 1_555 n
C17 H47 0.963(6) . 1_555 n
C2 C3 1.359(4) . 1_555 n
C11 C5 1.520(4) . 1_555 n
C11 H35 0.962(6) . 1_555 n
C11 H36 0.955(6) . 1_555 n
C14 H40 0.959(4) . 1_555 n
C14 H41 0.959(5) . 1_555 n
C19 C18 1.539(3) . 1_555 n
C19 C21 1.459(4) . 1_555 n
C19 O23 1.410(4) . 1_555 n
C20 H45 0.957(5) . 1_555 n
C20 H44 0.961(5) . 1_555 n
C20 H43 0.968(6) . 1_555 n
C18 H48 0.965(5) . 1_555 n
C18 H49 0.954(5) . 1_555 n
C3 C4 1.462(4) . 1_555 n
C3 H25 0.960(4) . 1_555 n
C5 C4 1.512(4) . 1_555 n
C5 H27 0.957(5) . 1_555 n
C5 H26 0.964(5) . 1_555 n
C21 C22 1.192(6) . 1_555 n
O23 H50 0.993(4) . 1_555 n
C4 O6 1.213(5) . 1_555 n
C22 H51 0.967(7) . 1_555 n
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C9 C12 111.3(2) 1_555 . 1_555 n
C8 C9 C16 111.4(2) 1_555 . 1_555 n
C8 C9 H31 107.0(3) 1_555 . 1_555 n
C12 C9 C16 109.6(2) 1_555 . 1_555 n
C12 C9 H31 108.6(3) 1_555 . 1_555 n
C16 C9 H31 108.8(3) 1_555 . 1_555 n
C9 C8 C7 108.5(2) 1_555 . 1_555 n
C9 C8 C10 115.0(2) 1_555 . 1_555 n
C9 C8 H30 105.0(3) 1_555 . 1_555 n
C7 C8 C10 110.2(3) 1_555 . 1_555 n
C7 C8 H30 110.2(3) 1_555 . 1_555 n
C10 C8 H30 107.8(3) 1_555 . 1_555 n
C9 C12 C1 111.2(2) 1_555 . 1_555 n
C9 C12 C13 112.4(2) 1_555 . 1_555 n
C9 C12 H37 108.3(3) 1_555 . 1_555 n
C1 C12 C13 111.9(2) 1_555 . 1_555 n
C1 C12 H37 107.2(3) 1_555 . 1_555 n
C13 C12 H37 105.5(3) 1_555 . 1_555 n
C9 C16 C15 113.4(2) 1_555 . 1_555 n
C9 C16 C17 118.7(2) 1_555 . 1_555 n
C9 C16 H42 99.0(3) 1_555 . 1_555 n
C15 C16 C17 103.5(2) 1_555 . 1_555 n
C15 C16 H42 114.3(3) 1_555 . 1_555 n
C17 C16 H42 108.4(3) 1_555 . 1_555 n
C8 C7 C2 113.2(2) 1_555 . 1_555 n
C8 C7 H29 111.0(3) 1_555 . 1_555 n
C8 C7 H28 108.7(3) 1_555 . 1_555 n
C2 C7 H29 107.2(3) 1_555 . 1_555 n
C2 C7 H28 107.8(3) 1_555 . 1_555 n
H29 C7 H28 108.7(4) 1_555 . 1_555 n
C8 C10 H34 110.4(4) 1_555 . 1_555 n
C8 C10 H33 108.3(4) 1_555 . 1_555 n
C8 C10 H32 110.2(4) 1_555 . 1_555 n
H34 C10 H33 109.2(5) 1_555 . 1_555 n
H34 C10 H32 111.4(5) 1_555 . 1_555 n
H33 C10 H32 107.3(5) 1_555 . 1_555 n
C12 C1 C2 109.0(2) 1_555 . 1_555 n
C12 C1 C11 110.2(2) 1_555 . 1_555 n
C12 C1 H24 110.7(3) 1_555 . 1_555 n
C2 C1 C11 111.7(2) 1_555 . 1_555 n
C2 C1 H24 107.2(3) 1_555 . 1_555 n
C11 C1 H24 108.0(3) 1_555 . 1_555 n
C12 C13 C14 114.2(3) 1_555 . 1_555 n
C12 C13 H38 109.0(4) 1_555 . 1_555 n
C12 C13 H39 108.4(4) 1_555 . 1_555 n
C14 C13 H38 107.9(4) 1_555 . 1_555 n
C14 C13 H39 107.8(4) 1_555 . 1_555 n
H38 C13 H39 109.6(4) 1_555 . 1_555 n
C16 C15 C14 107.1(2) 1_555 . 1_555 n
C16 C15 C19 99.6(2) 1_555 . 1_555 n
C16 C15 C20 112.7(2) 1_555 . 1_555 n
C14 C15 C19 117.9(2) 1_555 . 1_555 n
C14 C15 C20 111.2(2) 1_555 . 1_555 n
C19 C15 C20 107.9(2) 1_555 . 1_555 n
C16 C17 C18 104.6(3) 1_555 . 1_555 n
C16 C17 H46 112.3(4) 1_555 . 1_555 n
C16 C17 H47 109.1(4) 1_555 . 1_555 n
C18 C17 H46 110.2(4) 1_555 . 1_555 n
C18 C17 H47 111.6(4) 1_555 . 1_555 n
H46 C17 H47 109.0(5) 1_555 . 1_555 n
C7 C2 C1 113.7(2) 1_555 . 1_555 n
C7 C2 C3 124.7(3) 1_555 . 1_555 n
C1 C2 C3 121.6(2) 1_555 . 1_555 n
C1 C11 C5 112.5(3) 1_555 . 1_555 n
C1 C11 H35 109.2(4) 1_555 . 1_555 n
C1 C11 H36 108.7(4) 1_555 . 1_555 n
C5 C11 H35 106.3(4) 1_555 . 1_555 n
C5 C11 H36 109.6(4) 1_555 . 1_555 n
H35 C11 H36 110.6(4) 1_555 . 1_555 n
C13 C14 C15 111.9(2) 1_555 . 1_555 n
C13 C14 H40 111.1(3) 1_555 . 1_555 n
C13 C14 H41 110.2(3) 1_555 . 1_555 n
C15 C14 H40 108.6(3) 1_555 . 1_555 n
C15 C14 H41 107.1(3) 1_555 . 1_555 n
H40 C14 H41 107.8(4) 1_555 . 1_555 n
C15 C19 C18 102.2(2) 1_555 . 1_555 n
C15 C19 C21 112.3(2) 1_555 . 1_555 n
C15 C19 O23 111.1(2) 1_555 . 1_555 n
C18 C19 C21 111.6(2) 1_555 . 1_555 n
C18 C19 O23 110.2(2) 1_555 . 1_555 n
C21 C19 O23 109.2(2) 1_555 . 1_555 n
C15 C20 H45 111.0(4) 1_555 . 1_555 n
C15 C20 H44 109.9(4) 1_555 . 1_555 n
C15 C20 H43 106.1(4) 1_555 . 1_555 n
H45 C20 H44 113.3(5) 1_555 . 1_555 n
H45 C20 H43 108.4(5) 1_555 . 1_555 n
H44 C20 H43 107.9(5) 1_555 . 1_555 n
C17 C18 C19 106.4(2) 1_555 . 1_555 n
C17 C18 H48 111.5(4) 1_555 . 1_555 n
C17 C18 H49 109.0(4) 1_555 . 1_555 n
C19 C18 H48 112.0(3) 1_555 . 1_555 n
C19 C18 H49 108.7(3) 1_555 . 1_555 n
H48 C18 H49 109.2(4) 1_555 . 1_555 n
C2 C3 C4 123.3(3) 1_555 . 1_555 n
C2 C3 H25 118.3(4) 1_555 . 1_555 n
C4 C3 H25 118.2(4) 1_555 . 1_555 n
C11 C5 C4 111.8(3) 1_555 . 1_555 n
C11 C5 H27 111.2(4) 1_555 . 1_555 n
C11 C5 H26 108.5(4) 1_555 . 1_555 n
C4 C5 H27 111.3(4) 1_555 . 1_555 n
C4 C5 H26 106.6(3) 1_555 . 1_555 n
H27 C5 H26 107.2(4) 1_555 . 1_555 n
C19 C21 C22 178.8(3) 1_555 . 1_555 n
C19 O23 H50 107.9(3) 1_555 . 1_555 n
C3 C4 C5 116.0(3) 1_555 . 1_555 n
C3 C4 O6 121.6(3) 1_555 . 1_555 n
C5 C4 O6 121.4(3) 1_555 . 1_555 n
C21 C22 H51 177.3(6) 1_555 . 1_555 n
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 2 0 0.82 0.82 0.01 o
1 0 0 39.36 40.05 0.49 o
1 1 0 69.78 71.98 0.67 o
0 0 1 33.60 33.74 0.33 o
0 1 1 5.53 5.51 0.06 o
1 2 0 4.32 4.30 0.05 o
0 2 1 39.65 40.43 0.83 o
1 0 1 7.06 7.10 0.08 o
0 4 0 4.23 4.17 0.06 o
1 1 1 152.34 154.55 1.73 o
1 3 0 21.46 21.49 0.17 o
1 2 1 79.18 76.70 1.18 o
0 3 1 11.68 11.20 0.20 o
1 3 1 9.56 9.72 0.11 o
-1 0 1 12.38 12.50 0.10 o
1 4 0 31.71 30.72 0.24 o
1 -1 -1 8.03 8.30 0.09 o
0 4 1 37.07 37.11 0.81 o
1 -2 -1 7.20 7.26 0.09 o
1 4 1 0.61 0.61 0.03 o
1 -3 -1 37.79 39.77 0.48 o
1 5 0 11.16 11.11 0.11 o
0 5 1 11.49 11.04 0.15 o
0 6 0 2.06 1.96 0.05 o
2 0 0 2.51 2.46 0.07 o
2 1 0 9.93 9.98 0.12 o
2 0 1 24.48 24.84 0.24 o
1 5 1 19.35 19.15 0.20 o
2 1 1 35.71 36.60 0.33 o
1 -4 -1 8.04 8.15 0.12 o
2 2 0 5.82 5.68 0.08 o
0 0 2 3.10 3.03 0.05 o
1 0 2 1.95 1.91 0.05 o
2 2 1 12.19 12.75 0.14 o
0 1 2 8.13 8.09 0.11 o
1 1 2 7.21 7.24 0.11 o
1 6 0 10.19 9.87 0.10 o
0 6 1 2.41 2.40 0.06 o
0 2 2 5.94 5.75 0.08 o
1 2 2 17.04 16.52 0.16 o
2 3 0 3.01 3.04 0.06 o
2 3 1 26.11 27.41 0.24 o
1 -5 -1 20.86 20.41 0.26 o
1 6 1 8.55 8.74 0.10 o
0 3 2 3.93 4.11 0.08 o
1 3 2 2.47 2.60 0.06 o
2 4 0 4.01 4.17 0.08 o
2 4 1 23.72 22.97 0.21 o
1 7 0 0.82 0.81 0.03 o
0 4 2 2.76 2.72 0.05 o
1 4 2 0.52 0.51 0.03 o
0 7 1 0.13 0.13 0.01 o
-2 0 1 0.11 0.11 0.01 o
2 -1 -1 0.21 0.21 0.02 o
1 -6 -1 6.00 6.04 0.09 o
-1 0 2 0.59 0.62 0.03 o
2 0 2 11.19 11.75 0.12 o
2 -2 -1 2.87 2.92 0.06 o
0 8 0 3.66 3.71 0.08 o
2 5 0 9.40 9.63 0.14 o
1 -1 -2 45.22 46.42 0.38 o
2 1 2 9.50 9.58 0.14 o
1 7 1 3.20 3.20 0.07 o
2 5 1 4.39 4.56 0.09 o
1 -2 -2 43.18 43.31 0.41 o
2 2 2 16.47 16.82 0.18 o
0 5 2 4.13 4.17 0.07 o
1 5 2 0.17 0.17 0.02 o
2 -3 -1 3.84 3.81 0.06 o
1 -3 -2 0.25 0.25 0.02 o
2 3 2 0.64 0.64 0.03 o
1 8 0 41.83 43.19 0.44 o
1 -7 -1 0.99 0.99 0.04 o
0 8 1 25.28 25.36 0.27 o
2 6 0 20.19 20.95 0.17 o
2 -4 -1 8.23 8.02 0.10 o
2 6 1 6.31 6.36 0.09 o
1 -4 -2 0.50 0.49 0.02 o
2 4 2 0.31 0.31 0.02 o
0 6 2 1.07 1.06 0.04 o
1 6 2 0.70 0.70 0.03 o
1 8 1 16.39 16.37 0.18 o
3 0 1 0.57 0.57 0.03 o
2 -5 -1 8.02 8.21 0.11 o
3 1 1 3.22 3.39 0.06 o
2 7 0 8.90 9.19 0.11 o
1 -5 -2 4.96 5.13 0.08 o
3 0 0 0.42 0.43 0.02 o
2 5 2 6.68 6.88 0.10 o
3 2 1 3.18 3.22 0.07 o
3 1 0 5.55 5.64 0.09 o
2 7 1 0.48 0.50 0.03 o
1 -8 -1 26.71 27.98 0.31 o
1 9 0 17.69 18.83 0.18 o
0 9 1 6.41 6.54 0.11 o
3 2 0 13.48 13.15 0.14 o
0 7 2 4.50 4.46 0.07 o
1 7 2 2.89 2.87 0.06 o
1 0 3 2.55 2.51 0.05 o
3 3 1 3.24 3.20 0.07 o
1 1 3 2.30 2.26 0.05 o
2 -6 -1 21.14 22.36 0.25 o
1 9 1 0.72 0.72 0.03 o
3 3 0 0.94 0.91 0.03 o
1 2 3 2.30 2.24 0.05 o
0 0 3 6.67 6.89 0.10 o
1 -6 -2 1.12 1.12 0.04 o
0 1 3 23.89 23.82 0.24 o
2 6 2 6.29 6.31 0.11 o
0 10 0 1.42 1.46 0.04 o
3 4 1 3.81 3.84 0.08 o
0 2 3 11.54 11.24 0.13 o
-2 0 2 1.65 1.61 0.04 o
1 3 3 0.06 0.05 0.01 o
3 0 2 9.50 9.35 0.13 o
2 8 0 0.50 0.51 0.03 o
2 -1 -2 7.39 7.72 0.11 o
3 1 2 27.62 26.27 0.22 o
3 4 0 10.16 10.10 0.12 o
2 8 1 0.37 0.37 0.02 o
2 -2 -2 7.72 8.19 0.10 o
1 -9 -1 5.30 5.68 0.09 o
3 2 2 12.45 13.39 0.16 o
0 3 3 1.84 1.81 0.05 o
0 8 2 0.21 0.21 0.02 o
1 8 2 2.97 2.93 0.07 o
2 0 3 0.01 0.01 0.00 o
2 -7 -1 22.67 23.00 0.25 o
2 1 3 0.68 0.66 0.03 o
1 4 3 12.02 11.73 0.13 o
3 5 1 2.33 2.27 0.05 o
1 10 0 16.93 16.63 0.18 o
0 10 1 1.71 1.78 0.05 o
2 -3 -2 5.08 5.33 0.09 o
3 3 2 0.45 0.47 0.02 o
1 -7 -2 3.09 3.15 0.06 o
2 2 3 3.39 3.38 0.07 o
2 7 2 3.70 3.67 0.07 o
3 5 0 5.30 5.33 0.08 o
-3 0 1 0.03 0.03 0.01 o
0 4 3 2.51 2.37 0.05 o
3 -1 -1 4.06 3.82 0.06 o
1 10 1 2.13 2.12 0.05 o
2 3 3 1.03 1.03 0.04 o
3 -2 -1 0.13 0.13 0.01 o
2 -4 -2 2.96 2.92 0.06 o
1 5 3 0.53 0.52 0.03 o
3 4 2 0.33 0.33 0.03 o
2 9 0 22.28 21.79 0.21 o
3 6 1 2.02 1.96 0.05 o
2 9 1 4.85 5.00 0.09 o
-1 0 3 2.61 2.46 0.06 o
3 -3 -1 8.74 8.24 0.11 o
0 5 3 0.48 0.46 0.02 o
1 -1 -3 20.46 20.54 0.19 o
2 -8 -1 12.52 12.65 0.15 o
3 6 0 2.70 2.81 0.06 o
2 4 3 5.19 5.30 0.09 o
0 9 2 8.41 8.41 0.12 o
1 9 2 1.53 1.51 0.04 o
1 -10 -1 9.37 9.17 0.11 o
1 -2 -3 14.02 13.60 0.15 o
1 -8 -2 2.93 2.85 0.06 o
2 -5 -2 0.94 0.92 0.03 o
2 8 2 5.20 5.10 0.08 o
3 5 2 10.29 9.80 0.12 o
1 6 3 3.01 2.96 0.06 o
3 -4 -1 1.59 1.57 0.04 o
1 11 0 5.06 5.31 0.09 o
1 -3 -3 6.10 6.08 0.08 o
0 11 1 2.64 2.64 0.06 o
2 5 3 1.28 1.31 0.05 o
3 7 1 1.15 1.18 0.04 o
0 6 3 0.73 0.74 0.03 o
1 11 1 6.34 6.47 0.09 o
3 7 0 6.53 6.61 0.10 o
2 -6 -2 12.26 12.05 0.14 o
1 -4 -3 0.26 0.26 0.02 o
3 -5 -1 3.59 3.63 0.06 o
3 6 2 1.83 1.87 0.05 o
2 10 0 12.57 13.58 0.15 o
2 10 1 10.58 10.65 0.14 o
2 -9 -1 3.05 3.06 0.06 o
1 7 3 0.43 0.43 0.03 o
3 0 3 1.73 1.69 0.06 o
0 10 2 0.71 0.71 0.03 o
1 10 2 2.60 2.60 0.06 o
0 12 0 0.23 0.23 0.02 o
3 1 3 5.97 5.98 0.08 o
1 -9 -2 4.02 3.99 0.07 o
2 6 3 1.90 1.87 0.05 o
2 9 2 0.13 0.13 0.01 o
1 -11 -1 1.30 1.32 0.04 o
3 2 3 4.06 4.22 0.10 o
0 7 3 1.55 1.63 0.05 o
1 -5 -3 0.45 0.46 0.02 o
4 0 1 0.64 0.66 0.03 o
3 8 1 5.31 5.45 0.10 o
4 1 1 4.14 4.06 0.07 o
3 -6 -1 0.04 0.04 0.01 o
2 -7 -2 1.03 1.04 0.03 o
3 7 2 3.23 3.22 0.06 o
3 3 3 4.92 4.89 0.08 o
3 8 0 7.67 7.51 0.11 o
4 2 1 3.58 3.49 0.07 o
1 12 0 1.91 1.96 0.05 o
0 12 1 5.01 5.00 0.09 o
4 0 0 3.57 3.49 0.06 o
2 7 3 0.22 0.22 0.02 o
4 3 1 0.56 0.55 0.02 o
1 8 3 2.84 2.83 0.06 o
4 1 0 0.25 0.25 0.02 o
1 -6 -3 0.52 0.52 0.02 o
3 4 3 2.72 2.72 0.07 o
1 12 1 1.71 1.67 0.04 o
2 -10 -1 0.98 0.96 0.03 o
2 11 0 4.03 3.91 0.08 o
4 2 0 2.06 2.03 0.04 o
-3 0 2 0.21 0.20 0.01 o
2 11 1 0.54 0.54 0.03 o
4 0 2 1.53 1.51 0.05 o
3 -1 -2 5.01 4.89 0.09 o
0 8 3 0.23 0.23 0.02 o
3 -7 -1 3.11 3.05 0.06 o
4 1 2 0.42 0.41 0.02 o
1 -10 -2 1.49 1.50 0.04 o
2 10 2 3.01 3.06 0.07 o
4 4 1 3.43 3.47 0.08 o
0 11 2 1.67 1.69 0.05 o
1 11 2 2.72 2.75 0.07 o
3 -2 -2 0.83 0.82 0.03 o
1 0 4 6.37 6.25 0.09 o
3 9 1 7.02 6.90 0.10 o
4 2 2 0.62 0.61 0.03 o
4 3 0 0.16 0.15 0.01 o
1 1 4 5.95 5.86 0.09 o
2 -8 -2 2.90 2.86 0.05 o
-2 0 3 4.26 4.27 0.07 o
3 8 2 3.31 3.31 0.07 o
2 -1 -3 1.92 1.94 0.05 o
3 5 3 0.37 0.37 0.02 o
3 9 0 5.03 4.96 0.09 o
1 2 4 3.64 3.59 0.07 o
1 -12 -1 1.46 1.45 0.04 o
3 -3 -2 2.27 2.21 0.05 o
2 -2 -3 7.81 7.35 0.10 o
4 3 2 3.23 3.04 0.07 o
1 -7 -3 0.36 0.36 0.02 o
2 8 3 2.13 2.15 0.05 o
4 4 0 1.69 1.71 0.04 o
4 5 1 1.90 1.93 0.05 o
1 3 4 3.68 3.81 0.08 o
1 9 3 0.18 0.19 0.01 o
0 0 4 8.13 8.68 0.12 o
2 0 4 0.93 0.96 0.04 o
2 -3 -3 1.22 1.18 0.03 o
0 1 4 4.38 4.21 0.08 o
2 1 4 6.12 5.98 0.10 o
3 -4 -2 0.77 0.78 0.03 o
3 -8 -1 0.38 0.39 0.02 o
4 4 2 0.15 0.15 0.01 o
1 13 0 1.32 1.32 0.04 o
0 2 4 2.69 2.65 0.05 o
3 6 3 2.33 2.30 0.06 o
2 2 4 3.17 3.15 0.07 o
0 9 3 1.84 1.83 0.05 o
0 13 1 6.81 7.04 0.11 o
2 -11 -1 0.98 0.99 0.03 o
1 4 4 1.05 1.05 0.03 o
4 5 0 0.89 0.90 0.03 o
2 -4 -3 5.13 4.99 0.09 o
2 12 0 3.24 3.14 0.06 o
2 -9 -2 3.62 3.49 0.06 o
3 9 2 12.26 11.68 0.15 o
0 3 4 2.77 2.63 0.06 o
1 -11 -2 0.35 0.33 0.02 o
2 3 4 1.86 1.77 0.05 o
2 12 1 2.73 2.60 0.06 o
2 11 2 2.37 2.27 0.05 o
4 6 1 6.27 6.02 0.10 o
3 10 1 4.09 3.95 0.07 o
1 13 1 2.16 2.10 0.06 o
3 -5 -2 0.21 0.21 0.01 o
1 -8 -3 0.09 0.09 0.01 o
4 5 2 2.06 2.10 0.05 o
-4 0 1 0.01 0.01 0.00 o
0 12 2 0.74 0.75 0.03 o
1 12 2 6.70 6.76 0.11 o
3 10 0 0.51 0.52 0.03 o
4 -1 -1 0.17 0.18 0.01 o
2 9 3 0.29 0.30 0.02 o
1 5 4 0.32 0.32 0.02 o
0 4 4 0.67 0.67 0.02 o
2 4 4 1.75 1.74 0.05 o
4 -2 -1 0.04 0.04 0.01 o
2 -5 -3 3.83 3.82 0.08 o
3 7 3 0.40 0.40 0.02 o
4 6 0 1.46 1.47 0.04 o
1 10 3 1.36 1.37 0.04 o
1 -13 -1 1.46 1.47 0.04 o
3 -9 -1 0.62 0.62 0.02 o
0 14 0 1.34 1.37 0.04 o
4 -3 -1 3.50 3.52 0.07 o
4 0 3 0.07 0.07 0.01 o
3 -6 -2 3.22 3.24 0.06 o
4 7 1 5.79 5.82 0.09 o
4 6 2 2.99 2.98 0.07 o
4 1 3 3.82 3.83 0.08 o
0 10 3 1.93 1.94 0.05 o
0 5 4 0.20 0.21 0.01 o
2 5 4 0.24 0.25 0.02 o
4 2 3 5.82 5.80 0.12 o
1 6 4 2.19 2.18 0.05 o
2 -10 -2 6.65 6.70 0.11 o
2 -6 -3 0.66 0.68 0.03 o
3 10 2 0.65 0.66 0.03 o
4 -4 -1 0.55 0.55 0.02 o
1 -9 -3 1.54 1.53 0.04 o
2 -12 -1 0.02 0.02 0.01 o
-1 0 4 1.30 1.28 0.04 o
3 0 4 0.21 0.21 0.02 o
1 -1 -4 2.94 2.82 0.06 o
3 11 1 6.14 5.86 0.09 o
1 14 0 7.75 7.40 0.11 o
3 1 4 5.38 5.22 0.09 o
4 7 0 2.15 2.09 0.05 o
4 3 3 5.21 5.11 0.10 o
0 14 1 1.70 1.72 0.04 o
3 8 3 0.66 0.67 0.03 o
1 -12 -2 0.24 0.24 0.02 o
2 12 2 3.51 3.55 0.08 o
2 13 0 0.55 0.54 0.02 o
1 -2 -4 0.26 0.26 0.01 o
2 10 3 1.83 1.81 0.05 o
3 2 4 1.82 1.80 0.05 o
3 11 0 0.56 0.56 0.02 o
2 13 1 2.12 2.11 0.05 o
3 -7 -2 0.61 0.61 0.02 o
4 7 2 6.14 6.15 0.12 o
0 6 4 0.78 0.78 0.03 o
2 6 4 2.18 2.15 0.05 o
1 14 1 2.01 1.97 0.04 o
4 -5 -1 0.87 0.85 0.03 o
4 8 1 4.63 4.50 0.09 o
0 13 2 2.28 2.22 0.05 o
1 13 2 0.67 0.65 0.02 o
4 4 3 0.38 0.37 0.02 o
1 -3 -4 0.00 0.00 0.00 o
3 -10 -1 1.65 1.65 0.04 o
3 3 4 0.41 0.42 0.02 o
1 7 4 0.56 0.57 0.03 o
1 11 3 0.48 0.48 0.02 o
2 -7 -3 2.90 2.97 0.07 o
0 11 3 1.57 1.58 0.04 o
1 -4 -4 0.11 0.11 0.01 o
3 4 4 1.65 1.64 0.05 o
4 8 0 2.09 2.07 0.05 o
1 -14 -1 0.52 0.52 0.03 o
4 5 3 0.98 0.97 0.04 o
1 -10 -3 4.63 4.56 0.09 o
2 -11 -2 2.38 2.34 0.05 o
4 -6 -1 1.27 1.24 0.04 o
3 11 2 0.46 0.44 0.02 o
0 7 4 0.18 0.17 0.02 o
3 9 3 1.94 1.89 0.05 o
2 7 4 1.27 1.25 0.04 o
3 -8 -2 0.22 0.22 0.01 o
4 8 2 0.19 0.19 0.02 o
3 12 1 0.67 0.67 0.02 o
2 -13 -1 0.91 0.91 0.03 o
1 -5 -4 1.03 1.01 0.03 o
1 8 4 0.01 0.01 0.00 o
2 11 3 0.03 0.03 0.01 o
4 9 1 1.82 1.79 0.05 o
3 5 4 1.63 1.61 0.04 o
-3 0 3 0.85 0.86 0.03 o
2 -8 -3 0.19 0.19 0.01 o
3 -1 -3 0.10 0.10 0.01 o
5 0 1 0.05 0.05 0.01 o
1 -13 -2 2.20 2.21 0.05 o
3 12 0 0.47 0.47 0.02 o
2 13 2 1.96 1.95 0.05 o
5 1 1 2.11 2.08 0.06 o
4 6 3 1.23 1.21 0.04 o
3 -2 -3 0.52 0.53 0.02 o
1 15 0 1.80 1.84 0.05 o
3 -11 -1 0.21 0.22 0.01 o
2 14 0 1.18 1.19 0.04 o
0 15 1 3.76 3.72 0.08 o
5 2 1 4.60 4.55 0.09 o
2 14 1 1.99 1.99 0.05 o
4 -7 -1 1.17 1.18 0.04 o
1 12 3 0.08 0.09 0.01 o
4 9 0 0.37 0.38 0.02 o
0 8 4 0.57 0.57 0.02 o
2 8 4 0.31 0.31 0.02 o
3 -3 -3 0.19 0.19 0.01 o
0 14 2 0.05 0.05 0.01 o
-4 0 2 0.52 0.52 0.02 o
1 14 2 2.65 2.65 0.06 o
1 -6 -4 3.12 3.09 0.06 o
5 0 2 1.85 1.83 0.05 o
4 -1 -2 3.20 3.16 0.06 o
1 15 1 2.35 2.32 0.06 o
3 6 4 0.87 0.86 0.03 o
5 3 1 0.84 0.83 0.03 o
5 1 2 0.69 0.69 0.03 o
3 -9 -2 1.99 2.00 0.05 o
0 12 3 0.87 0.88 0.03 o
4 9 2 3.14 3.16 0.08 o
3 10 3 1.13 1.14 0.04 o
4 -2 -2 4.96 5.06 0.09 o
1 -11 -3 5.41 5.52 0.11 o
5 2 2 0.02 0.02 0.00 o
5 0 0 0.25 0.25 0.01 o
4 7 3 1.12 1.08 0.04 o
1 9 4 0.74 0.72 0.03 o
2 -12 -2 2.58 2.49 0.06 o
5 1 0 1.41 1.36 0.04 o
3 -4 -3 12.19 11.80 0.17 o
3 12 2 2.24 2.20 0.05 o
2 -9 -3 4.60 4.57 0.09 o
5 4 1 0.30 0.30 0.02 o
4 10 1 2.58 2.57 0.06 o
4 -3 -2 6.28 6.28 0.11 o
5 2 0 1.37 1.38 0.04 o
5 3 2 0.62 0.63 0.03 o
1 -15 -1 1.44 1.46 0.04 o
4 -8 -1 0.41 0.42 0.02 o
2 12 3 1.24 1.27 0.04 o
-2 0 4 0.13 0.13 0.01 o
1 -7 -4 3.40 3.42 0.07 o
3 13 1 3.05 3.05 0.07 o
3 7 4 0.87 0.87 0.03 o
2 -1 -4 0.77 0.77 0.03 o
4 0 4 0.96 0.97 0.04 o
5 3 0 0.22 0.22 0.01 o
4 1 4 0.55 0.54 0.02 o
3 -5 -3 18.54 18.20 0.25 o
4 -4 -2 0.10 0.09 0.01 o
2 -14 -1 1.27 1.23 0.04 o
0 16 0 1.65 1.60 0.05 o
0 9 4 3.60 3.50 0.07 o
2 9 4 0.00 0.00 0.00 o
5 4 2 7.52 7.28 0.13 o
4 10 0 2.21 2.16 0.05 o
5 5 1 0.85 0.83 0.03 o
2 -2 -4 0.50 0.49 0.02 o
3 13 0 1.79 1.76 0.05 o
3 -12 -1 0.43 0.42 0.02 o
4 2 4 0.94 0.94 0.03 o
1 0 5 0.25 0.25 0.01 o
1 -14 -2 0.61 0.62 0.02 o
2 14 2 1.25 1.27 0.04 o
1 1 5 1.22 1.25 0.04 o
4 8 3 1.18 1.17 0.04 o
3 -10 -2 3.21 3.19 0.07 o
5 4 0 0.92 0.91 0.03 o
4 10 2 17.95 17.98 0.27 o
2 -3 -4 0.45 0.45 0.02 o
1 13 3 0.57 0.57 0.02 o
1 2 5 0.50 0.50 0.02 o
4 3 4 0.34 0.34 0.02 o
3 11 3 0.50 0.49 0.02 o
2 0 5 3.20 3.14 0.07 o
2 15 0 0.67 0.65 0.02 o
4 -5 -2 0.61 0.60 0.02 o
2 1 5 13.44 13.25 0.20 o
1 10 4 0.58 0.58 0.02 o
2 15 1 5.57 5.54 0.10 o
5 5 2 3.15 3.14 0.07 o
1 16 0 10.82 10.82 0.15 o
3 -6 -3 5.11 5.09 0.09 o
1 -12 -3 1.54 1.54 0.04 o
0 16 1 7.74 7.76 0.14 o
2 -10 -3 6.79 6.81 0.11 o
0 13 3 1.57 1.56 0.04 o
1 3 5 3.05 3.02 0.07 o
5 6 1 4.34 4.30 0.09 o
2 2 5 2.60 2.57 0.05 o
1 -8 -4 0.96 0.95 0.03 o
4 -9 -1 0.61 0.61 0.02 o
0 15 2 0.05 0.05 0.01 o
1 15 2 0.93 0.92 0.03 o
3 8 4 0.29 0.29 0.02 o
2 -4 -4 1.88 1.89 0.05 o
4 11 1 0.84 0.85 0.03 o
4 4 4 1.60 1.60 0.05 o
5 5 0 1.32 1.32 0.04 o
5 0 3 0.85 0.86 0.03 o
2 -13 -2 3.50 3.54 0.08 o
1 16 1 1.74 1.76 0.04 o
3 13 2 0.55 0.56 0.02 o
5 1 3 0.83 0.84 0.04 o
2 3 5 0.48 0.49 0.03 o
0 0 5 0.41 0.41 0.02 o
0 1 5 1.34 1.35 0.04 o
5 2 3 0.22 0.22 0.01 o
1 4 5 0.68 0.67 0.02 o
0 10 4 4.17 4.12 0.08 o
2 10 4 0.66 0.66 0.02 o
4 -6 -2 3.00 3.01 0.07 o
5 6 2 3.46 3.52 0.08 o
2 13 3 0.50 0.50 0.02 o
0 2 5 0.08 0.08 0.01 o
4 11 0 2.29 2.31 0.06 o
4 9 3 0.47 0.48 0.02 o
2 -5 -4 3.39 3.44 0.07 o
4 5 4 0.50 0.51 0.02 o
3 -7 -3 0.48 0.49 0.02 o
5 3 3 1.60 1.58 0.05 o
2 4 5 3.03 2.98 0.07 o
3 14 1 1.31 1.27 0.04 o
-5 0 1 0.78 0.76 0.03 o
5 7 1 7.07 6.87 0.13 o
5 6 0 1.10 1.07 0.03 o
1 -16 -1 5.87 5.75 0.11 o
5 -1 -1 0.91 0.89 0.03 o
3 -11 -2 9.07 9.03 0.15 o
0 3 5 1.65 1.64 0.04 o
3 -13 -1 0.36 0.36 0.02 o
4 11 2 6.84 6.79 0.13 o
1 5 5 4.31 4.25 0.09 o
3 14 0 0.22 0.22 0.01 o
5 -2 -1 0.42 0.42 0.02 o
2 -15 -1 1.35 1.38 0.04 o
1 -9 -4 1.50 1.54 0.04 o
3 9 4 3.91 3.93 0.09 o
1 11 4 2.06 2.07 0.05 o
5 4 3 0.68 0.68 0.02 o
3 12 3 0.35 0.35 0.02 o
4 -10 -1 2.85 2.84 0.06 o
2 -11 -3 8.51 8.52 0.16 o
1 -15 -2 2.57 2.58 0.06 o
2 15 2 1.30 1.31 0.04 o
4 -7 -2 1.03 1.03 0.03 o
3 0 5 8.24 8.28 0.16 o
2 5 5 3.03 3.04 0.08 o
2 -6 -4 6.50 6.53 0.13 o
0 4 5 2.20 2.22 0.06 o
5 7 2 5.00 5.02 0.12 o
1 14 3 0.38 0.38 0.02 o
5 -3 -1 1.80 1.81 0.04 o
3 1 5 0.12 0.12 0.01 o
#End of data_Template