#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205890.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_7205890
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Salimi, Ali Reza'
'Eshtiagh-Hosseini, Hossein'
'Amini, Mostafa M.'
_publ_section_title
;
 C--H⋯π synthon repetitivity in coordination compounds,
 established from single-crystal and powder diffraction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3710
_journal_paper_doi               10.1039/c0ce00981d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H18 Br2 Hg N6 O2 S2'
_chemical_formula_weight         798.92
_chemical_name_common            'from C:/gsas/MyWork/TTT4-EDITED.CIF'
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-06-03T12:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-06-03T12:43 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.530(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.798(5)
_cell_length_b                   34.458(24)
_cell_length_c                   9.449(7)
_cell_measurement_temperature    298
_cell_volume                     2531(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id                     2010-06-03T12:43|TTT|Hg-TTT|STOE
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2951
_pd_phase_name                   'from C:/gsas/MyWork/TTT4-EDITED.CIF'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        59.99243
_pd_proc_2theta_range_min        0.99243
_pd_proc_info_datetime           2010-06-03T12:43:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
1: 68.2905 2: -2.44408 3: 3.17165 4: -11.1095
5: 8.95206 6: -6.65143 7: 5.39665 8: -3.98383
9: 2.31076 10: -4.86239 11: -0.489902 12: -1.98052
13: -1.32591 14: -1.85940 15: 6.722680E-0216: 0.712394
17: -0.764920 18: -1.17641 19: 0.495157 20: -0.509146
21: -2.61743 22: -1.67187 23: -3.23914 24: -2.39671
25: -2.11772 26: -0.867092 27: -1.02247 28: -0.439332
29: -1.72505 30: -1.22408 31: -1.07320 32: -1.45194
33: -1.95907 34: 0.318968 35: -1.22600 36: 1.64266
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; Spherical Harmonic ODF
Spherical harmonic order= 18
The sample symmetry is: cylindrical (fiber texture)
Index = 2 0 -2 Coeff= -0.1719
Index = 2 0 0 Coeff= -0.1248
Index = 2 0 2 Coeff= -0.4701
Index = 4 0 -4 Coeff= -0.1245
Index = 4 0 -2 Coeff= -0.0245
Index = 4 0 0 Coeff= 0.2671
Index = 4 0 2 Coeff= 0.1445
Index = 4 0 4 Coeff= 0.0737
Index = 6 0 -6 Coeff= -0.4781
Index = 6 0 -4 Coeff= 0.1385
Index = 6 0 -2 Coeff= -0.1872
Index = 6 0 0 Coeff= -0.1132
Index = 6 0 2 Coeff= -0.1233
Index = 6 0 4 Coeff= 0.1838
Index = 6 0 6 Coeff= 0.2308
Index = 8 0 -8 Coeff= -0.1892
Index = 8 0 -6 Coeff= 0.3290
Index = 8 0 -4 Coeff= -0.5070
Index = 8 0 -2 Coeff= 0.2748
Index = 8 0 0 Coeff= 0.8542
Index = 8 0 2 Coeff= 0.0720
Index = 8 0 4 Coeff= -0.0857
Index = 8 0 6 Coeff= 0.0851
Index = 8 0 8 Coeff= 0.3902
Index = 10 0-10 Coeff= -0.2386
Index = 10 0 -8 Coeff= -0.0092
Index = 10 0 -6 Coeff= -0.0209
Index = 10 0 -4 Coeff= 0.3560
Index = 10 0 -2 Coeff= 0.5864
Index = 10 0 0 Coeff= -0.3571
Index = 10 0 2 Coeff= -0.0867
Index = 10 0 4 Coeff= 0.0909
Index = 10 0 6 Coeff= -0.1655
Index = 10 0 8 Coeff= -0.5149
Index = 10 0 10 Coeff= 0.5822
Index = 12 0-12 Coeff= -0.1216
Index = 12 0-10 Coeff= 0.1471
Index = 12 0 -8 Coeff= 0.1892
Index = 12 0 -6 Coeff= -0.5588
Index = 12 0 -4 Coeff= 0.1188
Index = 12 0 -2 Coeff= -0.1685
Index = 12 0 0 Coeff= 0.0005
Index = 12 0 2 Coeff= -0.1494
Index = 12 0 4 Coeff= -0.4557
Index = 12 0 6 Coeff= 0.2758
Index = 12 0 8 Coeff= -0.0640
Index = 12 0 10 Coeff= -0.4049
Index = 12 0 12 Coeff= -0.2339
Index = 14 0-14 Coeff= -0.9886
Index = 14 0-12 Coeff= 0.5231
Index = 14 0-10 Coeff= 0.0715
Index = 14 0 -8 Coeff= -0.1735
Index = 14 0 -6 Coeff= 0.4445
Index = 14 0 -4 Coeff= 0.2736
Index = 14 0 -2 Coeff= -0.0154
Index = 14 0 0 Coeff= -0.5122
Index = 14 0 2 Coeff= -0.2097
Index = 14 0 4 Coeff= -0.2224
Index = 14 0 6 Coeff= -0.1268
Index = 14 0 8 Coeff= 0.3041
Index = 14 0 10 Coeff= 0.2068
Index = 14 0 12 Coeff= 0.2737
Index = 14 0 14 Coeff= 0.4275
Index = 16 0-16 Coeff= -0.3172
Index = 16 0-14 Coeff= -0.0879
Index = 16 0-12 Coeff= -0.0171
Index = 16 0-10 Coeff= -0.5388
Index = 16 0 -8 Coeff= 0.0381
Index = 16 0 -6 Coeff= 0.2226
Index = 16 0 -4 Coeff= -0.0739
Index = 16 0 -2 Coeff= 0.0672
Index = 16 0 0 Coeff= -0.2666
Index = 16 0 2 Coeff= -0.3055
Index = 16 0 4 Coeff= -0.1990
Index = 16 0 6 Coeff= -0.1212
Index = 16 0 8 Coeff= -0.4073
Index = 16 0 10 Coeff= 1.2999
Index = 16 0 12 Coeff= -0.3032
Index = 16 0 14 Coeff= -0.0037
Index = 16 0 16 Coeff= 0.9232
Index = 18 0-18 Coeff= 0.1393
Index = 18 0-16 Coeff= -0.4314
Index = 18 0-14 Coeff= -0.0855
Index = 18 0-12 Coeff= -0.6451
Index = 18 0-10 Coeff= -0.3520
Index = 18 0 -8 Coeff= 0.0668
Index = 18 0 -6 Coeff= 0.0476
Index = 18 0 -4 Coeff= 0.1786
Index = 18 0 -2 Coeff= -0.2944
Index = 18 0 0 Coeff= -0.2182
Index = 18 0 2 Coeff= -0.2946
Index = 18 0 4 Coeff= -0.2891
Index = 18 0 6 Coeff= -0.1764
Index = 18 0 8 Coeff= -0.1214
Index = 18 0 10 Coeff= 0.4408
Index = 18 0 12 Coeff= 0.3835
Index = 18 0 14 Coeff= -0.4759
Index = 18 0 16 Coeff= -0.6005
Index = 18 0 18 Coeff= 0.7621
Prefered orientation correction range: Min= -1.01899, Max= 5.11552
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0966
_pd_proc_ls_prof_wR_expected     0.0920
_pd_proc_ls_prof_wR_factor       0.1254
_pd_proc_number_of_points        2951
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_restraints     103
_refine_ls_R_Fsqd_factor         0.08258
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.676
_reflns_d_resolution_low         17.229
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             570
_cod_data_source_file            c0ce00981d.txt
_cod_data_source_block           TTT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (190
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (81 time).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2531(5)
_cod_database_code               7205890
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Hg Hg1 0.2466 0.07104 0.2554 1.0 Uiso 0.026(6) 4
Br Br1 0.2786 0.1082 0.4536 1.0 Uiso 0.049(6) 4
Br Br2 0.303 0.0236 0.0893 1.0 Uiso 0.049(6) 4
N N2 -0.0498 0.0511 0.3082 1.0 Uiso 0.062(6) 4
C C2 -0.097 0.0167 0.2526 1.0 Uiso 0.058(6) 4
C C1 -0.2155 -0.00612 0.3103 1.0 Uiso 0.058(6) 4
N N1 -0.2879 0.0041 0.4256 1.0 Uiso 0.062(6) 4
C C4 -0.2444 0.039 0.4853 1.0 Uiso 0.058(6) 4
C C3 -0.1214 0.06216 0.4263 1.0 Uiso 0.058(6) 4
N N3 -0.3493 0.0504 0.5865 1.0 Uiso 0.062(6) 4
C C5 -0.3112 0.0724 0.7056 1.0 Uiso 0.058(6) 4
O O1 -0.1681 0.0712 0.77 1.0 Uiso 0.074(6) 4
C C6 -0.462 0.09152 0.7642 1.0 Uiso 0.058(6) 4
C C7 -0.4078 0.12199 0.8715 1.0 Uiso 0.058(6) 4
C C10 -0.4613 0.16065 0.863 1.0 Uiso 0.058(6) 4
C C9 -0.4106 0.18462 0.9826 1.0 Uiso 0.058(6) 4
S S1 -0.2958 0.15631 1.0966 1.0 Uiso 0.065(6) 4
C C8 -0.3093 0.11325 0.9975 1.0 Uiso 0.058(6) 4
N N5 0.1806 0.12645 0.0771 1.0 Uiso 0.062(6) 4
C C12 0.1427 0.11611 -0.0539 1.0 Uiso 0.058(6) 4
C C11 0.1432 0.1424 -0.162 1.0 Uiso 0.058(6) 4
N N4 0.1825 0.1797 -0.1386 1.0 Uiso 0.062(6) 4
C C14 0.2208 0.19037 -0.0052 1.0 Uiso 0.058(6) 4
C C13 0.2206 0.16329 0.1057 1.0 Uiso 0.058(6) 4
N N6 0.258 0.2299 0.0195 1.0 Uiso 0.062(6) 4
C C15 0.311 0.24611 0.1447 1.0 Uiso 0.058(6) 4
O O2 0.326 0.2274 0.2526 1.0 Uiso 0.074(6) 4
C C16 0.3922 0.28574 0.1347 1.0 Uiso 0.058(6) 4
C C17 0.582 0.2853 0.1301 1.0 Uiso 0.058(6) 4
C C20 0.6946 0.2667 0.2306 1.0 Uiso 0.058(6) 4
C C19 0.8707 0.2665 0.1954 1.0 Uiso 0.058(6) 4
S S2 0.8781 0.2884 0.0428 1.0 Uiso 0.065(6) 4
C C18 0.6672 0.2985 0.0166 1.0 Uiso 0.058(6) 4
H H2A -0.04926 0.00761 0.17159 1.0 Uiso 0.074(6) 4
H H1A -0.25348 -0.02899 0.26495 1.0 Uiso 0.074(6) 4
H H3A -0.07909 0.08457 0.47245 1.0 Uiso 0.074(6) 4
H H3 -0.46529 0.04464 0.56628 1.0 Uiso 0.074(6) 4
H H6A -0.5492 0.10151 0.69638 1.0 Uiso 0.074(6) 4
H H6B -0.50275 0.06827 0.80672 1.0 Uiso 0.074(6) 4
H H10A -0.53684 0.16978 0.78907 1.0 Uiso 0.074(6) 4
H H9A -0.44317 0.2103 0.9986 1.0 Uiso 0.074(6) 4
H H8A -0.26142 0.0893 1.024 1.0 Uiso 0.074(6) 4
H H12A 0.12943 0.08991 -0.0767 1.0 Uiso 0.074(6) 4
H H11A 0.1239 0.13412 -0.25586 1.0 Uiso 0.074(6) 4
H H13A 0.24519 0.17113 0.19954 1.0 Uiso 0.074(6) 4
H H6 0.23668 0.24684 -0.05662 1.0 Uiso 0.074(6) 4
H H16A 0.37153 0.30134 0.2158 1.0 Uiso 0.074(6) 4
H H16B 0.34072 0.29772 0.05049 1.0 Uiso 0.074(6) 4
H H20A 0.6582 0.25485 0.31186 1.0 Uiso 0.074(6) 4
H H19A 0.96513 0.25798 0.25394 1.0 Uiso 0.074(6) 4
H H18A 0.6138 0.31022 -0.0646 1.0 Uiso 0.074(6) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Hg 4.0 0.000 0.000 20.6809 0.54500 19.0417 8.44840 21.6575 1.57290 5.96760
38.3246 12.6089 International_Tables_Vol_C
Br 8.0 0.000 0.000 17.1789 2.17230 5.23580 16.5796 5.63770 0.26090 3.98510
41.4328 2.95570 International_Tables_Vol_C
N 24.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 80.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 8.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
S 8.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
H 72.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
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
Br1 Hg1 Br2 159.717(12) 1_555 . 1_555 n
C2 N2 C3 117.326(20) 1_555 . 1_555 n
N2 C2 C1 122.012(31) 1_555 . 1_555 n
N2 C2 H2A 120.382(20) 1_555 . 1_555 n
C1 C2 H2A 117.605(33) 1_555 . 1_555 n
C2 C1 N1 121.836(30) 1_555 . 1_555 n
C2 C1 H1A 120.325(34) 1_555 . 1_555 n
N1 C1 H1A 117.713(24) 1_555 . 1_555 n
C1 N1 C4 118.129(20) 1_555 . 1_555 n
N1 C4 C3 119.751(32) 1_555 . 1_555 n
N1 C4 N3 113.680(26) 1_555 . 1_555 n
C3 C4 N3 125.711(34) 1_555 . 1_555 n
N2 C3 C4 120.892(30) 1_555 . 1_555 n
N2 C3 H3A 117.915(26) 1_555 . 1_555 n
C4 C3 H3A 120.945(34) 1_555 . 1_555 n
C4 N3 C5 129.195(34) 1_555 . 1_555 n
C4 N3 H3 114.92(4) 1_555 . 1_555 n
C5 N3 H3 115.515(6) 1_555 . 1_555 n
N3 C5 O1 121.181(17) 1_555 . 1_555 n
N3 C5 C6 115.027(32) 1_555 . 1_555 n
O1 C5 C6 122.86(4) 1_555 . 1_555 n
C5 C6 C7 111.86(4) 1_555 . 1_555 n
C5 C6 H6A 116.60(4) 1_555 . 1_555 n
C5 C6 H6B 94.78(4) 1_555 . 1_555 n
C7 C6 H6A 110.34(4) 1_555 . 1_555 n
C7 C6 H6B 112.73(5) 1_555 . 1_555 n
H6A C6 H6B 109.722(35) 1_555 . 1_555 n
C6 C7 C10 124.266(32) 1_555 . 1_555 n
C6 C7 C8 122.17(4) 1_555 . 1_555 n
C10 C7 C8 113.337(11) 1_555 . 1_555 n
C7 C10 C9 116.287(30) 1_555 . 1_555 n
C7 C10 H10A 122.230(12) 1_555 . 1_555 n
C9 C10 H10A 121.07(4) 1_555 . 1_555 n
C10 C9 S1 105.92(5) 1_555 . 1_555 n
C10 C9 H9A 127.730(21) 1_555 . 1_555 n
S1 C9 H9A 126.113(30) 1_555 . 1_555 n
C9 S1 C8 98.28(5) 1_555 . 1_555 n
C7 C8 S1 106.161(35) 1_555 . 1_555 n
C7 C8 H8A 126.959(10) 1_555 . 1_555 n
S1 C8 H8A 126.88(4) 1_555 . 1_555 n
C12 N5 C13 119.166(5) 1_555 . 1_555 n
N5 C12 C11 121.11(4) 1_555 . 1_555 n
N5 C12 H12A 119.9017(24) 1_555 . 1_555 n
C11 C12 H12A 118.46(4) 1_555 . 1_555 n
C12 C11 N4 121.92(4) 1_555 . 1_555 n
C12 C11 H11A 119.91(4) 1_555 . 1_555 n
N4 C11 H11A 118.006(8) 1_555 . 1_555 n
C11 N4 C14 117.147(7) 1_555 . 1_555 n
N4 C14 C13 120.84(4) 1_555 . 1_555 n
N4 C14 N6 117.019(7) 1_555 . 1_555 n
C13 C14 N6 122.13(4) 1_555 . 1_555 n
N5 C13 C14 119.81(4) 1_555 . 1_555 n
N5 C13 H13A 119.816(5) 1_555 . 1_555 n
C14 C13 H13A 120.35(4) 1_555 . 1_555 n
C14 N6 C15 126.374(12) 1_555 . 1_555 n
C14 N6 H6 117.16(4) 1_555 . 1_555 n
C15 N6 H6 116.31(5) 1_555 . 1_555 n
N6 C15 O2 121.70(5) 1_555 . 1_555 n
N6 C15 C16 114.953(25) 1_555 . 1_555 n
O2 C15 C16 121.571(23) 1_555 . 1_555 n
C15 C16 C17 114.601(22) 1_555 . 1_555 n
C15 C16 H16A 111.005(32) 1_555 . 1_555 n
C15 C16 H16B 106.959(27) 1_555 . 1_555 n
C17 C16 H16A 105.057(7) 1_555 . 1_555 n
C17 C16 H16B 109.521(22) 1_555 . 1_555 n
H16A C16 H16B 109.67(5) 1_555 . 1_555 n
C16 C17 C20 124.018(27) 1_555 . 1_555 n
C16 C17 C18 124.114(20) 1_555 . 1_555 n
C20 C17 C18 111.31(5) 1_555 . 1_555 n
C17 C20 C19 113.91(4) 1_555 . 1_555 n
C17 C20 H20A 122.97(4) 1_555 . 1_555 n
C19 C20 H20A 123.097(7) 1_555 . 1_555 n
C20 C19 S2 107.640(12) 1_555 . 1_555 n
C20 C19 H19A 126.00(4) 1_555 . 1_555 n
S2 C19 H19A 126.011(29) 1_555 . 1_555 n
C19 S2 C18 97.090(13) 1_555 . 1_555 n
C17 C18 S2 110.021(31) 1_555 . 1_555 n
C17 C18 H18A 124.64(4) 1_555 . 1_555 n
S2 C18 H18A 125.279(13) 1_555 . 1_555 n
C10 H10A H16A 153.048(9) 1_555 . -2_466 n
C16 H16A H10A 133.766(27) 1_555 . -2_665 n
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
Hg1 Br1 2.2661(12) . 1_555 n
Hg1 Br2 2.3319(11) . 1_555 n
Hg1 N2 2.4991(15) . 1_555 n
Hg1 N5 2.5713(12) . 1_555 n
Br1 Hg1 2.2661(12) . 1_555 n
Br1 H6A 2.5753(14) . 1_655 n
Br2 Hg1 2.3319(11) . 1_555 n
N2 Hg1 2.4991(15) . 1_555 n
N2 C2 1.3364(7) . 1_555 n
N2 C3 1.3419(7) . 1_555 n
N2 H2A 1.9781(10) . 1_555 n
N2 H3A 1.9613(10) . 1_555 n
C2 N2 1.3364(7) . 1_555 n
C2 C1 1.3598(6) . 1_555 n
C2 H2A 0.9315(5) . 1_555 n
C2 H1A 2.0010(10) . 1_555 n
C1 C2 1.3598(6) . 1_555 n
C1 N1 1.3141(7) . 1_555 n
C1 H2A 1.9724(9) . 1_555 n
C1 H1A 0.9340(5) . 1_555 n
N1 C1 1.3141(7) . 1_555 n
N1 C4 1.3599(8) . 1_555 n
N1 H1A 1.9341(10) . 1_555 n
C4 N1 1.3599(8) . 1_555 n
C4 C3 1.3972(6) . 1_555 n
C4 N3 1.3643(6) . 1_555 n
C4 H3A 2.0413(10) . 1_555 n
C4 H3 1.9490(11) . 1_555 n
C3 N2 1.3419(7) . 1_555 n
C3 C4 1.3972(6) . 1_555 n
C3 H3A 0.9341(5) . 1_555 n
N3 C4 1.3643(6) . 1_555 n
N3 C5 1.3699(7) . 1_555 n
N3 H3 0.9310(6) . 1_555 n
C5 N3 1.3699(7) . 1_555 n
C5 O1 1.2288(7) . 1_555 n
C5 C6 1.4921(7) . 1_555 n
C5 H3 1.9601(8) . 1_555 n
C5 H6B 1.8411(10) . 1_555 n
O1 C5 1.2288(7) . 1_555 n
C6 C5 1.4921(7) . 1_555 n
C6 C7 1.4971(7) . 1_555 n
C6 H6A 0.9606(4) . 1_555 n
C6 H6B 0.9615(5) . 1_555 n
C7 C6 1.4971(7) . 1_555 n
C7 C10 1.3964(9) . 1_555 n
C7 S1 2.5282(13) . 1_555 n
C7 C8 1.3977(7) . 1_555 n
C7 H6A 2.0405(10) . 1_555 n
C7 H6B 2.0683(12) . 1_555 n
C7 H10A 2.0512(10) . 1_555 n
C7 H8A 2.0948(9) . 1_555 n
C10 C7 1.3964(9) . 1_555 n
C10 C9 1.4300(7) . 1_555 n
C10 S1 2.4718(14) . 1_555 n
C10 H10A 0.9322(4) . 1_555 n
C9 C10 1.4300(7) . 1_555 n
C9 S1 1.6616(7) . 1_555 n
C9 H10A 2.0712(11) . 1_555 n
C9 H9A 0.9362(6) . 1_555 n
S1 C7 2.5282(13) . 1_555 n
S1 C10 2.4718(14) . 1_555 n
S1 C9 1.6616(7) . 1_555 n
S1 C8 1.7533(9) . 1_555 n
S1 H9A 2.3390(11) . 1_555 n
S1 H8A 2.4297(15) . 1_555 n
C8 C7 1.3977(7) . 1_555 n
C8 S1 1.7533(9) . 1_555 n
C8 H8A 0.9319(5) . 1_555 n
N5 Hg1 2.5713(12) . 1_555 n
N5 C12 1.2995(8) . 1_555 n
N5 C13 1.3298(8) . 1_555 n
N5 H12A 1.9403(9) . 1_555 n
N5 H13A 1.9673(10) . 1_555 n
C12 N5 1.2995(8) . 1_555 n
C12 C11 1.3655(7) . 1_555 n
C12 H12A 0.9320(6) . 1_555 n
C12 H11A 2.0010(13) . 1_555 n
C11 C12 1.3655(7) . 1_555 n
C11 N4 1.3357(9) . 1_555 n
C11 H12A 1.9865(12) . 1_555 n
C11 H11A 0.9325(6) . 1_555 n
N4 C11 1.3357(9) . 1_555 n
N4 C14 1.3243(8) . 1_555 n
N4 H11A 1.9553(10) . 1_555 n
C14 N4 1.3243(8) . 1_555 n
C14 C13 1.4032(7) . 1_555 n
C14 N6 1.4083(9) . 1_555 n
C14 H13A 2.0396(13) . 1_555 n
C14 H6 2.0118(13) . 1_555 n
C13 N5 1.3298(8) . 1_555 n
C13 C14 1.4032(7) . 1_555 n
C13 H13A 0.9322(6) . 1_555 n
N6 C14 1.4083(9) . 1_555 n
N6 C15 1.3435(7) . 1_555 n
N6 H6 0.9310(5) . 1_555 n
C15 N6 1.3435(7) . 1_555 n
C15 O2 1.2041(6) . 1_555 n
C15 C16 1.5113(9) . 1_555 n
C15 H6 1.9444(13) . 1_555 n
C15 H16A 2.0606(12) . 1_555 n
C15 H16B 2.0103(11) . 1_555 n
O2 C15 1.2041(6) . 1_555 n
C16 C15 1.5113(9) . 1_555 n
C16 C17 1.4842(10) . 1_555 n
C16 H16A 0.9600(5) . 1_555 n
C16 H16B 0.9561(5) . 1_555 n
C17 C16 1.4842(10) . 1_555 n
C17 C20 1.3971(6) . 1_555 n
C17 S2 2.5148(15) . 1_555 n
C17 C18 1.3824(7) . 1_555 n
C17 H16A 1.9659(10) . 1_555 n
C17 H16B 2.0163(12) . 1_555 n
C17 H20A 2.0597(10) . 1_555 n
C17 H18A 2.0628(12) . 1_555 n
C20 C17 1.3971(6) . 1_555 n
C20 C19 1.4383(9) . 1_555 n
C20 S2 2.4812(11) . 1_555 n
C20 H20A 0.9334(5) . 1_555 n
C19 C20 1.4383(9) . 1_555 n
C19 S2 1.6325(9) . 1_555 n
C19 H20A 2.0990(11) . 1_555 n
C19 H19A 0.9328(4) . 1_555 n
S2 C17 2.5148(15) . 1_555 n
S2 C20 2.4812(11) . 1_555 n
S2 C19 1.6325(9) . 1_555 n
S2 C18 1.6801(11) . 1_555 n
S2 H19A 2.3077(12) . 1_555 n
S2 H18A 2.3479(12) . 1_555 n
C18 C17 1.3824(7) . 1_555 n
C18 S2 1.6801(11) . 1_555 n
C18 H18A 0.9352(4) . 1_555 n
H2A N2 1.9781(10) . 1_555 n
H2A C2 0.9315(5) . 1_555 n
H2A C1 1.9724(9) . 1_555 n
H1A C2 2.0010(10) . 1_555 n
H1A C1 0.9340(5) . 1_555 n
H1A N1 1.9341(10) . 1_555 n
H3A N2 1.9613(10) . 1_555 n
H3A C4 2.0413(10) . 1_555 n
H3A C3 0.9341(5) . 1_555 n
H3 C4 1.9490(11) . 1_555 n
H3 N3 0.9310(6) . 1_555 n
H3 C5 1.9601(8) . 1_555 n
H6A Br1 2.5753(14) . 1_455 n
H6A C6 0.9606(4) . 1_555 n
H6A C7 2.0405(10) . 1_555 n
H6A H6B 1.5718(7) . 1_555 n
H6B C5 1.8411(10) . 1_555 n
H6B C6 0.9615(5) . 1_555 n
H6B C7 2.0683(12) . 1_555 n
H6B H6A 1.5718(7) . 1_555 n
H10A C7 2.0512(10) . 1_555 n
H10A C10 0.9322(4) . 1_555 n
H10A C9 2.0712(11) . 1_555 n
H10A H16A 1.3792(6) . -2_455 n
H9A C9 0.9362(6) . 1_555 n
H9A S1 2.3390(11) . 1_555 n
H8A C7 2.0948(9) . 1_555 n
H8A S1 2.4297(15) . 1_555 n
H8A C8 0.9319(5) . 1_555 n
H12A N5 1.9403(9) . 1_555 n
H12A C12 0.9320(6) . 1_555 n
H12A C11 1.9865(12) . 1_555 n
H11A C12 2.0010(13) . 1_555 n
H11A C11 0.9325(6) . 1_555 n
H11A N4 1.9553(10) . 1_555 n
H13A N5 1.9673(10) . 1_555 n
H13A C14 2.0396(13) . 1_555 n
H13A C13 0.9322(6) . 1_555 n
H6 C14 2.0118(13) . 1_555 n
H6 N6 0.9310(5) . 1_555 n
H6 C15 1.9444(13) . 1_555 n
H16A C15 2.0606(12) . 1_555 n
H16A C16 0.9600(5) . 1_555 n
H16A C17 1.9659(10) . 1_555 n
H16A H10A 1.3792(6) . -2_654 n
H16A H16B 1.5664(11) . 1_555 n
H16B C15 2.0103(11) . 1_555 n
H16B C16 0.9561(5) . 1_555 n
H16B C17 2.0163(12) . 1_555 n
H16B H16A 1.5664(11) . 1_555 n
H20A C17 2.0597(10) . 1_555 n
H20A C20 0.9334(5) . 1_555 n
H20A C19 2.0990(11) . 1_555 n
H19A C19 0.9328(4) . 1_555 n
H19A S2 2.3077(12) . 1_555 n
H18A C17 2.0628(12) . 1_555 n
H18A S2 2.3479(12) . 1_555 n
H18A C18 0.9352(4) . 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
130.0 0.0 106.47501 .
112.0 0.00893 111.07688 111.07630
135.0 0.00741 114.43409 114.43372
101.0 0.00990 116.73387 116.73373
127.0 0.00787 118.14252 118.14258
131.0 0.00763 118.80704 118.80712
115.0 0.00870 118.85684 118.85704
103.0 0.00971 118.40567 118.40593
121.0 0.00826 117.55292 117.55321
117.0 0.00854 116.38496 116.38525
108.0 0.00926 114.97659 114.97689
100.0 0.01000 113.39213 113.39239
112.0 0.00893 111.68648 111.68675
111.0 0.00900 109.90617 109.90639
130.0 0.00769 108.09023 108.09039
109.0 0.00917 106.27099 106.27110
82.0 0.01218 104.47490 104.47498
99.0 0.01010 102.72333 102.72340
113.0 0.00885 101.03300 101.03301
99.0 0.01010 99.41658 99.41657
89.0 0.01125 97.88335 97.88331
113.0 0.00885 96.43957 96.43948
96.0 0.01041 95.08899 95.08885
90.0 0.01110 93.83301 93.83287
97.0 0.01031 92.67142 92.67122
100.0 0.01000 91.60222 91.60207
106.0 0.00943 90.62246 90.62229
83.0 0.01205 89.72790 89.72774
93.0 0.01076 88.91372 88.91356
93.0 0.01076 88.17433 88.17416
89.0 0.01125 87.50387 87.50368
103.0 0.00971 86.89609 86.89596
93.0 0.01076 86.34468 86.34454
65.0 0.01539 85.84318 85.84306
92.0 0.01087 85.38528 85.38517
106.0 0.00943 84.96477 84.96471
96.0 0.01041 84.57568 84.57563
82.0 0.01218 84.21223 84.21214
81.0 0.01235 83.86897 83.86891
75.0 0.01333 83.54079 83.54074
77.0 0.01300 83.22295 83.22291
88.0 0.01137 82.91107 82.91106
89.0 0.01125 82.60121 82.60125
69.0 0.01448 82.28982 82.28986
77.0 0.01300 81.97369 81.97374
90.0 0.01110 81.65008 81.65016
94.0 0.01063 81.31657 81.31670
81.0 0.01235 80.97128 80.97137
77.0 0.01300 80.61246 80.61256
67.0 0.01491 80.23888 80.23905
84.0 0.01189 79.84968 79.84979
73.0 0.01371 79.44408 79.44423
80.0 0.01251 79.02188 79.02201
72.0 0.01387 78.58301 78.58317
71.0 0.01407 78.12768 78.12781
77.0 0.01300 77.65628 77.65641
72.0 0.01387 77.16944 77.16962
69.0 0.01448 76.66812 76.66826
71.0 0.01407 76.15321 76.15339
75.0 0.01333 75.62595 75.62609
82.0 0.01218 75.08753 75.08767
78.0 0.01283 74.53941 74.53954
90.0 0.01110 73.98306 73.98315
78.0 0.01283 73.41991 73.42003
72.0 0.01387 72.85169 72.85181
79.0 0.01265 72.27997 72.28007
71.0 0.01407 71.70641 71.70649
59.0 0.01695 71.13265 71.13274
76.0 0.01315 70.56034 70.56039
61.0 0.01639 69.99109 69.99116
70.0 0.01427 69.42654 69.42660
69.0 0.01448 68.86816 68.86822
58.0 0.01722 68.31757 68.31756
67.0 0.01491 67.77604 67.77605
77.0 0.01300 67.24506 67.24506
75.0 0.01333 66.72591 66.72591
58.0 0.01722 66.21976 66.21973
81.0 0.01235 65.72773 65.72769
63.0 0.01586 65.25089 65.25083
60.0 0.01665 64.79019 64.79010
69.0 0.01448 64.34641 64.34637
70.0 0.01427 63.92039 63.92028
70.0 0.01427 63.51270 63.51261
57.0 0.01754 63.12398 63.12386
76.0 0.01315 62.75460 62.75449
63.0 0.01586 62.40499 62.40486
66.0 0.01517 62.07538 62.07526
59.0 0.01695 61.76593 61.76582
66.0 0.01517 61.47670 61.47660
61.0 0.01639 61.20777 61.20762
54.0 0.01851 60.95892 60.95878
52.0 0.01924 60.73005 60.72989
82.0 0.01218 60.52082 60.52070
68.0 0.01469 60.33100 60.33085
71.0 0.01407 60.16010 60.15995
65.0 0.01539 60.00763 60.00749
59.0 0.01695 59.87310 59.87294
68.0 0.01469 59.75588 59.75574
69.0 0.01448 59.65532 59.65517
65.0 0.01539 59.57069 59.57059
70.0 0.01427 59.50132 59.50119
55.0 0.01816 59.44633 59.44621
54.0 0.01851 59.40495 59.40483
57.0 0.01754 59.37629 59.37619
56.0 0.01787 59.35951 59.35939
64.0 0.01563 59.35363 59.35354
57.0 0.01754 59.35781 59.35772
52.0 0.01924 59.37108 59.37101
47.0 0.02125 59.39249 59.39241
71.0 0.01407 59.42110 59.42105
62.0 0.01615 59.45597 59.45591
66.0 0.01517 59.49614 59.49611
59.0 0.01695 59.54067 59.54064
57.0 0.01754 59.58867 59.58864
56.0 0.01787 59.63916 59.63914
66.0 0.01517 59.69131 59.69127
62.0 0.01615 59.74417 59.74419
48.0 0.02082 59.79697 59.79697
54.0 0.01851 59.84881 59.84882
62.0 0.01615 59.89892 59.89895
53.0 0.01887 59.94654 59.94659
49.0 0.02041 59.99091 59.99096
54.0 0.01851 60.03133 60.03139
63.0 0.01586 60.06714 60.06720
54.0 0.01851 60.09767 60.09777
49.0 0.02041 60.12240 60.12248
76.0 0.01315 60.14072 60.14080
47.0 0.02125 60.15211 60.15219
69.0 0.01448 60.15611 60.15621
59.0 0.01695 60.15231 60.15243
67.0 0.01491 60.14029 60.14040
56.0 0.01787 60.11973 60.11985
68.0 0.01469 60.09031 60.09044
82.0 0.01218 60.05175 60.05190
52.0 0.01924 60.00388 60.00403
51.0 0.01962 59.94649 59.94662
56.0 0.01787 59.87944 59.87959
58.0 0.01722 59.80265 59.80280
63.0 0.01586 59.71605 59.71621
57.0 0.01754 59.61964 59.61980
61.0 0.01639 59.51345 59.51362
67.0 0.01491 59.39753 59.39769
67.0 0.01491 59.27195 59.27210
54.0 0.01851 59.13686 59.13704
68.0 0.01469 58.99247 58.99263
53.0 0.01887 58.83892 58.83908
48.0 0.02082 58.67649 58.67662
57.0 0.01754 58.50537 58.50552
58.0 0.01722 58.32592 58.32608
56.0 0.01787 58.13844 58.13857
66.0 0.01517 57.94321 57.94337
60.0 0.01665 57.74068 57.74083
62.0 0.01615 57.53119 57.53133
59.0 0.01695 57.31514 57.31528
55.0 0.01816 57.09297 57.09311
57.0 0.01754 56.86513 56.86526
58.0 0.01722 56.63205 56.63216
54.0 0.01851 56.39423 56.39434
60.0 0.01665 56.15213 56.15224
66.0 0.01517 55.90626 55.90636
56.0 0.01787 55.65710 55.65717
66.0 0.01517 55.40515 55.40525
53.0 0.01887 55.15098 55.15104
63.0 0.01586 54.89503 54.89510
52.0 0.01924 54.63787 54.63793
67.0 0.01491 54.38001 54.38005
55.0 0.01816 54.12194 54.38681
55.0 0.01816 53.86424 54.15347
48.0 0.02082 53.60736 53.92957
72.0 0.01387 53.35183 53.74120
53.0 0.01887 53.09815 53.69178
58.0 0.01722 52.84681 53.99407
57.0 0.01754 52.59830 54.80711
62.0 0.01615 52.35313 56.04247
62.0 0.01615 52.11170 57.50397
76.0 0.01315 51.87449 59.08231
70.0 0.01427 51.64194 60.75163
64.0 0.01563 51.41449 62.51242
88.0 0.01137 51.19252 64.36989
68.0 0.01469 50.97644 66.33047
75.0 0.01333 50.76664 68.40150
79.0 0.01265 50.56347 70.59122
57.0 0.01754 50.36725 72.90882
86.0 0.01164 50.17832 75.36465
74.0 0.01352 49.99703 77.97020
93.0 0.01076 49.82361 80.73856
88.0 0.01137 49.65834 83.68434
102.0 0.00980 49.50150 86.82417
74.0 0.01352 49.35328 90.17699
84.0 0.01189 49.21388 93.76454
88.0 0.01137 49.08350 97.61182
94.0 0.01063 48.96234 101.74784
91.0 0.01099 48.85051 106.20649
78.0 0.01283 48.74813 111.02763
105.0 0.00952 48.65532 116.25857
93.0 0.01076 48.57215 121.95609
95.0 0.01052 48.49867 128.18863
133.0 0.00752 48.43496 135.04016
104.0 0.00961 48.38102 142.61469
115.0 0.00870 48.33683 151.04311
120.0 0.00834 48.30239 160.49263
153.0 0.00654 48.27768 171.18166
160.0 0.00625 48.26262 183.40106
183.0 0.00546 48.25714 197.55034
255.0 0.00392 48.26114 214.19579
285.0 0.00351 48.27451 234.17659
268.0 0.00373 48.29716 258.81073
269.0 0.00372 48.32888 290.35461
281.0 0.00356 48.36958 333.26816
374.0 0.002674 48.41904 397.94977
488.0 0.002049 48.47706 504.41531
745.0 0.001343 48.54348 648.46454
731.0 0.001368 48.61805 708.91602
599.0 0.001670 48.70055 537.26447
286.0 0.003497 48.79074 265.14099
121.0 0.00826 48.88834 108.27473
78.0 0.01283 48.99312 63.52578
71.0 0.01407 49.10479 55.55027
62.0 0.01615 49.22306 53.68285
56.0 0.01787 49.34766 52.75788
57.0 0.01754 49.47827 52.18426
54.0 0.01851 49.61457 51.81958
61.0 0.01639 49.75629 51.59124
61.0 0.01639 49.90306 51.45635
62.0 0.01615 50.05459 51.38816
46.0 0.02175 50.21054 51.36914
61.0 0.01639 50.37055 51.38742
53.0 0.01887 50.53434 51.43462
50.0 0.02001 50.70152 51.50470
49.0 0.02041 50.87179 51.59313
57.0 0.01754 51.04479 51.69650
56.0 0.01787 51.22019 51.22011
50.0 0.02001 51.39763 51.39755
62.0 0.01615 51.57679 51.57672
66.0 0.01517 51.75733 51.75728
55.0 0.01816 51.93893 51.93889
67.0 0.01491 52.12124 52.12120
80.0 0.01251 52.30394 52.30391
64.0 0.01563 52.48672 52.48669
56.0 0.01787 52.66924 52.66923
50.0 0.02001 52.85120 52.85117
55.0 0.01816 53.03228 53.03228
58.0 0.01722 53.21220 53.21221
59.0 0.01695 53.39066 53.39066
51.0 0.01962 53.56736 53.56738
60.0 0.01665 53.74203 53.74207
37.0 0.02705 53.91442 53.91445
49.0 0.02041 54.08423 54.08426
53.0 0.01887 54.25123 54.25127
58.0 0.01722 54.41518 54.41523
47.0 0.02125 54.57582 54.57586
65.0 0.01539 54.73293 54.73300
51.0 0.01962 54.88633 54.88638
43.0 0.02324 55.03578 55.03585
43.0 0.02324 55.18109 55.18117
50.0 0.02001 55.32208 55.32217
48.0 0.02082 55.45857 55.45866
59.0 0.01695 55.59040 55.59050
55.0 0.01816 55.71745 55.71753
60.0 0.01665 55.83953 55.83962
54.0 0.01851 55.95654 55.95663
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99.0 0.01010 71.01218 91.36306
88.0 0.01137 70.60028 90.67712
87.0 0.01149 70.16624 89.62933
81.0 0.01235 69.71114 88.34940
84.0 0.01189 69.23630 86.95246
89.0 0.01125 68.74316 85.56936
96.0 0.01041 68.23340 84.34332
88.0 0.01137 67.70905 83.39413
88.0 0.01137 67.17195 82.77905
83.0 0.01205 66.62459 82.46055
84.0 0.01189 66.06947 82.39394
82.0 0.01218 65.50937 82.38602
86.0 0.01164 64.94721 82.31062
80.0 0.01251 64.38628 82.05731
84.0 0.01189 63.82991 81.67182
75.0 0.01333 63.28188 81.32926
83.0 0.01205 62.74570 81.24309
82.0 0.01218 62.22559 81.65228
77.0 0.01300 61.72565 82.66954
86.0 0.01164 61.25023 84.32159
86.0 0.01164 60.80385 86.51644
116.0 0.00862 60.39107 89.04250
73.0 0.01371 60.01664 91.60051
100.0 0.01000 59.68532 93.89014
103.0 0.00971 59.40194 95.64165
99.0 0.01010 59.17125 96.65654
115.0 0.00870 58.99805 96.82171
97.0 0.01031 58.88704 96.15072
67.0 0.01491 58.84282 94.84670
94.0 0.01063 58.86970 93.18020
87.0 0.01149 58.97182 91.40318
87.0 0.01149 59.15305 89.67223
87.0 0.01149 59.41666 88.06199
94.0 0.01063 59.76574 86.64792
95.0 0.01052 60.20260 85.56299
90.0 0.01110 60.72900 85.00273
81.0 0.01235 61.34591 85.14728
85.0 0.01176 62.05344 86.09801
91.0 0.01099 62.85069 87.83620
83.0 0.01205 63.73569 90.23309
92.0 0.01087 64.70491 93.01812
96.0 0.01041 65.75415 95.80422
87.0 0.01149 66.87693 98.18108
97.0 0.01031 68.06524 99.79636
90.0 0.01110 69.30921 100.52618
88.0 0.01137 70.59680 100.47947
106.0 0.00943 71.91360 99.89007
108.0 0.00926 73.24271 98.98741
124.0 0.00806 74.56436 97.95940
119.0 0.00840 75.85557 96.97208
90.0 0.01110 77.09071 96.18136
124.0 0.00806 78.23977 95.70696
83.0 0.01205 79.26914 95.60683
80.0 0.01251 80.14103 95.87540
112.0 0.00893 80.81300 96.46693
110.0 0.00909 81.23766 97.30898
127.0 0.00787 81.36242 98.31371
90.0 0.01110 81.12907 99.37453
94.0 0.01063 80.47301 100.37968
104.0 0.00961 79.32326 101.20670
94.0 0.01063 77.60188 101.70515
101.0 0.00990 75.22330 101.69308
93.0 0.01076 72.09397 100.96369
93.0 0.01076 68.11195 99.26966
88.0 0.01137 63.16597 96.28374
75.0 0.01333 57.13637 91.58727
115.0 0.00870 49.88998 84.72881
78.0 0.01283 41.28556 75.36557
66.0 0.01517 31.16948 63.37424
81.0 . . .
86.0 . . .
92.0 . . .
91.0 . . .
54.0 . . .
69.0 . . .
77.0 . . .
78.0 . . .
69.0 . . .
61.0 . . .
88.0 . . .
86.0 . . .
76.0 . . .
69.0 . . .
68.0 . . .
85.0 . . .
62.0 . . .
70.0 . . .
55.0 . . .
80.0 . . .
71.0 . . .
90.0 . . .
85.0 . . .
93.0 . . .
78.0 . . .
66.0 . . .
76.0 . . .
80.0 . . .
67.0 . . .
74.0 . . .
68.0 . . .
71.0 . . .
73.0 . . .
69.0 . . .
78.0 . . .
81.0 . . .
77.0 . . .
83.0 . . .
88.0 . . .
94.0 . . .
78.0 . . .
74.0 . . .
75.0 . . .
95.0 . . .
78.0 . . .
68.0 . . .
62.0 . . .
81.0 . . .
78.0 . . .
88.0 . . .
75.0 . . .
87.0 . . .
97.0 . . .
104.0 . . .
89.0 . . .
131.0 . . .
131.0 . . .
177.0 . . .
141.0 . . .
134.0 . . .
110.0 . . .
103.0 . . .
105.0 . . .
102.0 . . .
106.0 . . .
112.0 . . .
116.0 . . .
85.0 . . .
84.0 . . .
114.0 . . .
87.0 . . .
83.0 . . .
102.0 . . .
82.0 . . .
77.0 . . .
88.0 . . .
83.0 . . .
86.0 . . .
79.0 . . .
74.0 . . .
80.0 . . .
70.0 . . .
69.0 . . .
96.0 . . .
74.0 . . .
75.0 . . .
88.0 . . .
85.0 . . .
75.0 . . .
78.0 . . .
68.0 . . .
64.0 . . .
72.0 . . .
71.0 . . .
71.0 . . .
86.0 . . .
94.0 . . .
78.0 . . .
69.0 . . .
87.0 . . .
84.0 . . .
77.0 . . .
85.0 . . .
86.0 . . .
87.0 . . .
80.0 . . .
87.0 . . .
79.0 . . .
88.0 . . .
69.0 . . .
83.0 . . .
90.0 . . .
79.0 . . .
84.0 . . .
74.0 . . .
69.0 . . .
58.0 . . .
84.0 . . .
75.0 . . .
71.0 . . .
79.0 . . .
79.0 . . .
86.0 . . .
60.0 . . .
60.0 . . .
84.0 . . .
86.0 . . .
67.0 . . .
76.0 . . .
69.0 . . .
86.0 . . .
76.0 . . .
89.0 . . .
74.0 . . .
67.0 . . .
68.0 . . .
73.0 . . .
87.0 . . .
76.0 . . .
92.0 . . .
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84.0 . . .
87.0 . . .
85.0 . . .
77.0 . . .
87.0 . . .
83.0 . . .
67.0 . . .
91.0 . . .
68.0 . . .
98.0 . . .
71.0 . . .
101.0 . . .
88.0 . . .
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88.0 . . .
84.0 . . .
80.0 . . .
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93.0 . . .
108.0 . . .
103.0 . . .
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103.0 . . .
102.0 . . .
96.0 . . .
96.0 . . .
88.0 . . .
68.0 . . .
106.0 . . .
74.0 . . .
84.0 . . .
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107.0 . . .
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74.0 . . .
108.0 . . .
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100.0 . . .
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90.0 . . .
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83.0 . . .
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68.0 . . .
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87.0 . . .
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88.0 . . .
