#------------------------------------------------------------------------------
#$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2239025
loop_
_publ_author_name
'Merola, Joseph S.'
_publ_section_title
;
N^1^,N^2^-Dimethylethane-1,2-diaminium dichloride
;
_journal_coeditor_code ZL2574
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o216
_journal_paper_doi 10.1107/S1600536814001627
_journal_volume 70
_journal_year 2014
_chemical_formula_iupac 'C4 H14 N2 2+, 2Cl -'
_chemical_formula_moiety 'C4 H14 N2 2+, 2(Cl -)'
_chemical_formula_sum 'C4 H14 Cl2 N2'
_chemical_formula_weight 161.07
_chemical_name_systematic
;
N^1^,N^2^-Dimethylethane-1,2-diaminium dichloride
;
_space_group_crystal_system monoclinic
_space_group_IT_number 12
_space_group_name_Hall '-C 2y'
_space_group_name_H-M_alt 'C 1 2/m 1'
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha 90.00
_cell_angle_beta 105.09(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 18.108(2)
_cell_length_b 5.1040(10)
_cell_length_c 5.0800(10)
_cell_measurement_reflns_used 35
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 20
_cell_measurement_theta_min 2.2
_cell_volume 453.32(15)
_computing_cell_refinement 'XSCANS (Siemens, 1996)'
_computing_data_collection 'XSCANS (Siemens, 1996)'
_computing_data_reduction 'XSCANS (Siemens, 1996)'
_computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material 'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Siemens P4'
_diffrn_measurement_method 'omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0223
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -1
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -1
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -6
_diffrn_reflns_number 590
_diffrn_reflns_theta_full 24.95
_diffrn_reflns_theta_max 24.95
_diffrn_reflns_theta_min 2.33
_diffrn_standards_decay_% 0.010(10)
_diffrn_standards_interval_count 300
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.640
_exptl_absorpt_correction_type none
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.180
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description irregular
_exptl_crystal_F_000 172
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.244
_refine_diff_density_min -0.147
_refine_ls_extinction_coef 0.041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref 1.139
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 41
_refine_ls_number_reflns 443
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.139
_refine_ls_R_factor_all 0.0305
_refine_ls_R_factor_gt 0.0260
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0680
_refine_ls_wR_factor_ref 0.0704
_reflns_number_gt 398
_reflns_number_total 443
_reflns_threshold_expression I>2sigma(I)
_iucr_refine_instructions_details
;
TITL
CELL 0.71073 18.108 5.104 5.08 90 105.09 90
ZERR 4 0.002 0.001 0.001 0 0 0
LATT 7
SYMM -X,+Y,-Z
SFAC C H N Cl
UNIT 16 56 8 8
L.S. 16
PLAN 14
TEMP 19.85
MORE -1
HTAB 3.
BOND $H
fmap 2
acta 52
CONF
REM /Users/chemprofjoe/Dropbox/CHIRIK/CHIRIK.hkl
WGHT 0.026300 0.273700
EXTI 0.041416
FVAR 1.19447
N1 3 0.605911 0.000000 0.042838 10.50000 0.03757 0.03233 =
0.04617 0.00000 0.01433 0.00000
H 2 0.607483 -0.148701 -0.065623 11.00000 0.05512
C1 1 0.675232 0.000000 0.276940 10.50000 0.03782 0.06747 =
0.06172 0.00000 0.00884 0.00000
H1A 2 0.717462 0.000000 0.197632 10.50000 0.06734
HA 2 0.673713 -0.167166 0.385465 11.00000 0.07785
C2 1 0.533266 0.000000 0.125859 10.50000 0.03830 0.04090 =
0.04023 0.00000 0.01302 0.00000
HB 2 0.531747 -0.153122 0.234149 11.00000 0.04513
CL1 4 0.613562 -0.500000 -0.286397 10.50000 0.06339 0.03432 =
0.05757 0.00000 0.02461 0.00000
HKLF 4
REM
REM R1 = 0.0260 for 398 Fo > 4sig(Fo) and 0.0305 for all 443 data
REM 41 parameters refined using 0 restraints
END
WGHT 0.0263 0.2736
REM Highest difference peak 0.244, deepest hole -0.147, 1-sigma level 0.035
Q1 1 0.6490 -0.5000 -0.1302 10.50000 0.05 0.24
Q2 1 0.5698 -0.5000 -0.2728 10.50000 0.05 0.21
Q3 1 0.5670 0.0000 0.0719 10.50000 0.05 0.16
Q4 1 0.5000 0.0000 0.0000 10.25000 0.05 0.14
Q5 1 0.6955 -0.5000 -0.2137 10.50000 0.05 0.12
Q6 1 0.6327 0.0000 0.1808 10.50000 0.05 0.11
Q7 1 0.6313 -0.5000 0.1950 10.50000 0.05 0.10
Q8 1 0.6735 -0.3716 -0.3861 11.00000 0.05 0.10
Q9 1 0.7521 -0.1255 0.2087 11.00000 0.05 0.09
Q10 1 0.7025 0.0000 0.1078 10.50000 0.05 0.08
Q11 1 0.6269 -0.3675 -0.3657 11.00000 0.05 0.08
Q12 1 0.7000 -0.2090 0.2074 11.00000 0.05 0.08
Q13 1 0.5585 0.0000 0.4475 10.50000 0.05 0.07
Q14 1 0.5374 -0.3629 -0.4179 11.00000 0.05 0.07
REM The information below was added by Olex2.
REM
REM R1 = 0.0260 for 398 Fo > 4sig(Fo) and 0.0305 for all 1162 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.24, deepest hole -0.15
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0305
REM R1_gt = 0.0260
REM wR_ref = 0.0702
REM GOOF = 1.140
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 1162
REM Reflections_gt = 398
REM Parameters = n/a
REM Hole = -0.15
REM Peak = 0.24
REM Flack = n/a
;
_cod_data_source_file zl2574sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 453.32(14)
_cod_database_code 2239025
_cod_database_fobs_code 2239025
#BEGIN Tags that were not found in dictionaries:
_shelx_res_file
;
TITL
CELL 0.71073 18.108 5.104 5.08 90 105.09 90
ZERR 2 0.002 0.001 0.001 0 0 0
LATT 7
SYMM -X,+Y,-Z
SFAC C H N Cl
UNIT 22 52 4 4
EQIV $1 +X,-1-Y,+Z
L.S. 16
PLAN 14
TEMP 19.85
HTAB N1 Cl1_$1
MORE -1
HTAB 3.
BOND $H
fmap 2
acta 52
CONF
REM /Users/chemprofjoe/Dropbox/CHIRIK/CHIRIK.hkl
WGHT 0.026300 0.273600
EXTI 0.041417
FVAR 1.19448
N1 3 0.605911 0.000000 0.042838 10.50000 0.03757 0.03233 =
0.04617 0.00000 0.01433 0.00000
H1 2 0.607483 -0.148702 -0.065623 11.00000 0.05512
C1 1 0.675232 0.000000 0.276940 10.50000 0.03782 0.06747 =
0.06172 0.00000 0.00884 0.00000
H1A 2 0.717462 0.000000 0.197633 10.50000 0.06735
H1B 2 0.673712 -0.167166 0.385465 11.00000 0.07785
C2 1 0.533266 0.000000 0.125859 10.50000 0.03830 0.04090 =
0.04023 0.00000 0.01302 0.00000
H2 2 0.531747 -0.153122 0.234149 11.00000 0.04513
CL1 4 0.613562 -0.500000 -0.286397 10.50000 0.06339 0.03432 =
0.05757 0.00000 0.02461 0.00000
HKLF 4
REM
REM R1 = 0.0260 for 398 Fo > 4sig(Fo) and 0.0305 for all 443 data
REM 41 parameters refined using 0 restraints
END
WGHT 0.0263 0.2737
REM Highest difference peak 0.244, deepest hole -0.147, 1-sigma level 0.035
Q1 1 0.6490 -0.5000 -0.1302 10.50000 0.05 0.24
Q2 1 0.5698 -0.5000 -0.2728 10.50000 0.05 0.21
Q3 1 0.5670 0.0000 0.0719 10.50000 0.05 0.16
Q4 1 0.5000 0.0000 0.0000 10.25000 0.05 0.14
Q5 1 0.6955 -0.5000 -0.2137 10.50000 0.05 0.12
Q6 1 0.6327 0.0000 0.1808 10.50000 0.05 0.11
Q7 1 0.6313 -0.5000 0.1950 10.50000 0.05 0.10
Q8 1 0.6735 -0.3716 -0.3861 11.00000 0.05 0.10
Q9 1 0.7521 -0.1255 0.2087 11.00000 0.05 0.09
Q10 1 0.7025 0.0000 0.1078 10.50000 0.05 0.08
Q11 1 0.6269 -0.3675 -0.3658 11.00000 0.05 0.08
Q12 1 0.7000 -0.2090 0.2074 11.00000 0.05 0.08
Q13 1 0.5585 0.0000 0.4475 10.50000 0.05 0.07
Q14 1 0.5374 -0.3629 -0.4179 11.00000 0.05 0.07
REM The information below was added by Olex2.
REM
REM R1 = 0.0260 for 398 Fo > 4sig(Fo) and 0.0305 for all 1162 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.24, deepest hole -0.15
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0305
REM R1_gt = 0.0260
REM wR_ref = 0.0702
REM GOOF = 1.139
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 1162
REM Reflections_gt = 398
REM Parameters = n/a
REM Hole = -0.15
REM Peak = 0.24
REM Flack = n/a
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
N N1 0.60591(11) 0.0000 0.0428(4) 0.0381(5) Uani d 1 2
H H1 0.6075(10) -0.149(4) -0.066(4) 0.055(5) Uiso d 1 1
C C1 0.67523(16) 0.0000 0.2769(7) 0.0564(8) Uani d 1 2
H H1A 0.7175(18) 0.0000 0.198(6) 0.067(9) Uiso d 1 2
H H1B 0.6737(13) -0.167(5) 0.385(4) 0.078(7) Uiso d 1 1
C C2 0.53327(13) 0.0000 0.1259(5) 0.0393(6) Uani d 1 2
H H2 0.5317(9) -0.153(4) 0.234(3) 0.045(5) Uiso d 1 1
Cl Cl1 0.61356(4) -0.5000 -0.28640(13) 0.0501(3) Uani d 1 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0376(11) 0.0323(11) 0.0462(12) 0.000 0.0143(9) 0.000
C1 0.0378(15) 0.067(2) 0.0617(17) 0.000 0.0088(13) 0.000
C2 0.0383(13) 0.0409(14) 0.0402(13) 0.000 0.0130(10) 0.000
Cl1 0.0634(5) 0.0343(4) 0.0576(4) 0.000 0.0246(3) 0.000
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 N1 H1 . . 108.6(11)
C2 N1 H1 . . 109.3(11)
C2 N1 C1 . . 113.5(2)
N1 C1 H1A . . 105.4(18)
N1 C1 H1B . . 107.2(13)
H1A C1 H1B . . 111.5(15)
N1 C2 C2 . 5_655 109.3(2)
N1 C2 H2 . . 108.8(10)
C2 C2 H2 5_655 . 110.4(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 H1 . 0.94(2)
N1 C1 . 1.488(3)
N1 C2 . 1.482(3)
C1 H1A . 0.95(3)
C1 H1B . 1.02(2)
C2 C2 5_655 1.511(5)
C2 H2 . 0.960(18)
Cl1 Cl1 6_545 0.0000(13)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl1 6_545 0.94(2) 2.13(2) 3.0741(13) 176.2(17)
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_site_symmetry_4
_geom_torsion
C1 N1 C2 C2 5_655 180.0
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
-1 -1 -1 615.74
-1 -1 0 110.58
-1 -1 1 10545.68
-1 -1 2 760.99
-1 -1 3 782.1
-1 -1 4 20.61
-1 -1 5 126.79
-1 0 5 -0.56
-1 0 4 2.67
-1 0 3 4.37
-1 0 2 3.27
-1 1 -1 629.27
-1 1 0 114.33
-1 1 1 9941.28
-1 1 2 717.94
-1 1 3 739.14
-1 1 4 18.45
-1 1 5 125.07
-1 2 5 1.75
-1 2 4 -0.98
-1 2 3 4.98
-1 2 2 5.69
-1 2 1 2.21
-1 2 -1 0.77
-1 3 -1 141.36
-1 3 0 83.54
-1 3 1 2366.76
-1 3 2 392.81
-1 3 3 341.14
-1 3 4 11.51
-1 3 5 72.94
-1 4 4 -1.74
-1 4 3 0.6
-1 4 2 1.53
-1 4 1 0.31
-1 4 0 14.09
-1 4 -1 0.38
-1 5 -1 40.13
-1 5 0 28.32
-1 5 1 540.1
-1 5 2 87.46
-1 5 3 102.95
-1 6 0 4.52
-1 5 -3 7.17
-1 5 -2 198.15
-1 4 -2 1.58
-1 4 -3 0.62
-1 4 -4 3.98
-1 3 -4 296.09
-1 3 -3 -0.03
-1 3 -2 644.86
-1 2 -2 1
-1 2 -3 -0.8
-1 2 -4 -2.64
-1 2 -5 -0.9
-1 1 -5 2.11
-1 1 -4 465.69
-1 1 -3 6.15
-1 1 -2 1761.6
-1 0 -2 0.62
-1 0 -3 -0.98
-1 0 -5 2.48
-1 -1 -5 1.65
-1 -1 -4 484.15
-1 -1 -3 6.18
-1 -1 -2 1700.32
0 6 0 409.57
0 5 0 -0.79
0 5 1 0.96
0 5 2 0.82
0 5 3 2.66
0 4 4 32.22
0 4 3 116.77
0 4 2 254.9
0 4 1 22.51
0 4 0 1768.62
0 4 -1 20.72
0 3 -1 24.49
0 3 0 0.89
0 3 1 2.43
0 3 2 2.25
0 3 3 2.78
0 3 4 -0.91
0 3 5 -1.74
0 2 5 135.71
0 2 4 102.96
0 2 3 325.64
0 2 2 807.13
0 2 1 228.14
0 2 0 8428.84
0 2 -1 252.85
0 1 -1 37.81
0 1 0 6.64
0 1 1 3.8
0 1 2 0.7
0 1 3 0.55
0 1 4 2.01
0 1 5 2.88
0 0 5 164.34
0 0 4 142.26
0 0 3 560.92
0 0 2 1746.61
0 0 1 705.2
0 0 -1 715.52
0 -1 -1 4.51
0 -1 0 5.24
0 -1 1 46.01
0 -1 2 1.57
0 -1 3 -0.19
0 -1 4 2.11
0 -1 5 -0.69
0 -1 -5 0.33
0 -1 -4 -1.89
0 -1 -3 -0.03
0 -1 -2 -1.19
0 0 -2 1768.13
0 0 -3 577.87
0 0 -4 152.87
0 0 -5 169.71
0 1 -5 1.16
0 1 -4 2.99
0 1 -3 1.85
0 1 -2 1.85
0 2 -2 871.14
0 2 -3 338.6
0 2 -4 104.55
0 2 -5 130.55
0 3 -5 1.33
0 3 -4 1.7
0 3 -3 1.11
0 3 -2 5.61
0 4 -2 301.06
0 4 -3 124.27
0 4 -4 38.44
0 5 -3 1.78
0 5 -2 0.82
1 -1 -1 10405.17
1 -1 0 117.71
1 -1 1 626.37
1 -1 2 1708.66
1 -1 3 5.56
1 -1 4 472.67
1 -1 5 1.91
1 0 5 0.62
1 0 4 1.49
1 0 3 -0.36
1 0 2 -0.73
1 0 1 0.7
1 0 -1 0.17
1 1 -1 10199.17
1 1 0 117.98
1 1 1 606.95
1 1 2 1675.05
1 1 3 5.43
1 1 4 453.45
1 1 5 1.1
1 2 5 1.09
1 2 4 1.11
1 2 3 -1.19
1 2 2 1.09
1 2 1 -0.29
1 2 0 6.99
1 2 -1 3.95
1 3 -1 2433.72
1 3 0 83.99
1 3 1 139.96
1 3 2 640.61
1 3 3 2.23
1 3 4 293.79
1 4 4 -1.45
1 4 3 -3.3
1 4 2 1.77
1 4 1 2.44
1 4 -1 1.5
1 5 -1 543.68
1 5 0 31.25
1 5 1 34.57
1 5 2 203.08
1 5 3 0.51
1 5 -3 112.05
1 5 -2 96.1
1 4 -2 12.01
1 4 -3 3.53
1 4 -4 -0.42
1 3 -5 69.51
1 3 -4 11.72
1 3 -3 379.93
1 3 -2 447.23
1 2 -2 16.1
1 2 -4 -2.43
1 2 -5 4.04
1 1 -5 115.58
1 1 -4 17.05
1 1 -3 797.11
1 1 -2 772.67
1 0 -2 3.51
1 0 -3 1.72
1 0 -4 -1.21
1 0 -5 -0.92
1 -1 -5 121.84
1 -1 -4 22.68
1 -1 -3 756.82
1 -1 -2 738.03
2 6 0 19.16
2 5 0 2.56
2 5 1 4.03
2 5 2 0.42
2 5 3 -1.11
2 4 4 3.5
2 4 3 199.52
2 4 2 136.98
2 4 1 410.5
2 4 0 57.1
2 4 -1 172.56
2 3 -1 10.58
2 3 2 0.31
2 3 3 1.19
2 2 5 1.32
2 2 4 5.59
2 2 3 471.05
2 2 2 353.74
2 2 1 1252.83
2 2 0 238.03
2 2 -1 271.08
2 1 -1 14.49
2 1 0 0.24
2 1 1 -6.28
2 1 2 -0.77
2 1 3 -0.84
2 1 4 1.76
2 1 5 -0.07
2 0 5 6.3
2 0 4 15.31
2 0 3 714.69
2 0 2 449.14
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19 -1 -3 71.3
19 -1 -2 5.71
20 2 -1 37.32
20 1 -1 3.3
20 1 0 0.49
20 0 0 12.58
20 0 -1 43.02
20 -1 -1 1.77
20 -1 0 5.8
20 -1 -3 -4.11
20 -1 -2 -3.73
20 0 -2 74.67
20 0 -3 52.33
20 1 -3 1.78
20 1 -2 -0.37
20 2 -2 64.01
21 -1 -1 1.64
21 0 -1 -1.21
21 1 -1 0.4
21 1 -2 39.76
21 0 -2 -2.76
21 -1 -2 32.41