#------------------------------------------------------------------------------
#$Date: 2024-08-24 05:19:47 +0300 (Sat, 24 Aug 2024) $
#$Revision: 294213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312590
loop_
_publ_author_name
'Bikzhanova, Galina A.'
'Guzei, Ilia A.'
_publ_section_title
;
Coordination variety of phenyltetrazolato and dimethylamido ligands in
dimeric Ti, Zr, and Ta complexes.
;
_journal_coeditor_code EF3059
_journal_issue 9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624007411
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Zr2 (C7 H5 N4)6 (C2 H6 N)2 (C2 H7 N)2], 1.118C6 H6, 0.382C H2 Cl2'
_chemical_formula_moiety
'C50 H56 N28 Zr2, 0.382(C H2 Cl2), 1.118(C6 H6)'
_chemical_formula_sum 'C57.09 H63.47 Cl0.76 N28 Zr2'
_chemical_formula_weight 1351.41
_chemical_name_systematic
;Bis(dimethylamido)-1\kN,2\kN-bis(dimethylamine)-1\kN,2\kN-tris(\m-5-phenyltetrazolato-1:2\k^2^N^2^:N^3^)tris(5-phenyltetrazolato)-1\k^2^N^2^;2\k^2^N^2^,N^3^-
dizirconium(III)]--benzene--dichloromethane (1/1.12/0.38)
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.06.15 svn.r5e56dd67 for OlexSys, GUI svn.r6981)
;
_cell_angle_alpha 86.9020(10)
_cell_angle_beta 81.1540(10)
_cell_angle_gamma 89.9690(10)
_cell_formula_units_Z 4
_cell_length_a 13.9631(5)
_cell_length_b 16.7619(6)
_cell_length_c 27.3054(9)
_cell_measurement_reflns_used 7364
_cell_measurement_temperature 100
_cell_measurement_theta_max 26.390
_cell_measurement_theta_min 2.255
_cell_volume 6305.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0396
_diffrn_reflns_av_unetI/netI 0.0435
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 70012
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.402
_diffrn_reflns_theta_min 1.551
_diffrn_source_current 40.0
_diffrn_source_power 1.6
_diffrn_source_voltage 40.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.425
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.5776
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 1.424
_exptl_crystal_description block
_exptl_crystal_F_000 2780
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.783
_refine_diff_density_min -0.983
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.009
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 1671
_refine_ls_number_reflns 25682
_refine_ls_number_restraints 67
_refine_ls_restrained_S_all 1.010
_refine_ls_R_factor_all 0.0520
_refine_ls_R_factor_gt 0.0386
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+3.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0958
_refine_ls_wR_factor_ref 0.1026
_reflns_number_gt 20488
_reflns_number_total 25682
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ef3059.cif
_cod_data_source_block 2
_cod_database_code 2312590
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.848
_shelx_estimated_absorpt_t_max 0.920
_shelx_hkl_file
;
-1 0 0 0.00 0.20
-1 0 0 0.40 0.20
-1 0 0 -0.10 0.20
1 0 0 0.00 0.20
-2 0 0 14.50 1.00
-2 0 0 15.40 1.00
-2 0 0 14.70 1.00
2 0 0 13.80 1.00
-3 0 0 5452.65 268.27
-3 0 0 5776.22 268.47
-3 0 0 5993.90 268.47
3 0 0 5809.62 268.47
-4 0 0 3581.64 162.98
-4 0 0 3340.97 162.88
-4 0 0 3532.05 163.08
4 0 0 3517.05 163.08
-5 0 0 1427.56 67.29
-5 0 0 1344.87 67.09
-5 0 0 1462.65 67.29
5 0 0 1497.95 67.39
-6 0 0 418.36 19.90
-6 0 0 437.86 20.00
-6 0 0 392.06 20.00
6 0 0 409.46 20.00
-7 0 0 2205.38 100.89
-7 0 0 2140.29 100.79
-7 0 0 2093.49 100.89
7 0 0 2166.78 100.99
-8 0 0 246.08 12.20
-8 0 0 245.38 12.40
-8 0 0 239.98 12.30
8 0 0 248.68 12.50
-9 0 0 -0.70 1.40
-9 0 0 1.30 1.20
-9 0 0 1.80 1.40
9 0 0 -0.50 1.30
-10 0 0 39.00 2.90
-10 0 0 38.80 3.10
-10 0 0 37.40 3.10
10 0 0 45.90 3.30
-11 0 0 125.69 7.50
-11 0 0 135.49 7.30
-11 0 0 133.49 7.60
11 0 0 136.09 7.70
-12 0 0 28.00 3.00
-12 0 0 32.70 2.80
-12 0 0 28.70 3.00
12 0 0 32.20 3.10
-13 0 0 8.30 2.20
-13 0 0 8.90 1.90
-13 0 0 12.90 2.20
13 0 0 7.30 2.00
-14 0 0 9.30 2.30
-14 0 0 12.60 2.60
14 0 0 14.20 2.50
-15 0 0 0.60 2.20
15 0 0 2.70 2.10
-16 0 0 -0.10 2.10
16 0 0 0.50 2.30
-17 0 0 6.40 2.60
17 0 0 6.80 2.80
17 -1 0 5.30 2.70
-17 1 0 7.50 2.50
16 -1 0 46.10 4.50
-16 1 0 47.60 4.20
15 -1 0 93.99 6.60
-15 1 0 100.39 6.60
14 -1 0 2.70 2.10
-14 1 0 5.70 2.00
-14 1 0 9.50 2.40
13 -1 0 66.59 5.10
-13 1 0 67.39 4.80
-13 1 0 69.89 4.90
12 -1 0 952.90 46.00
-12 1 0 970.80 45.30
-12 1 0 947.31 45.70
-12 1 0 932.11 45.70
11 -1 0 781.52 37.90
-11 1 0 803.12 37.70
-11 1 0 829.72 37.40
-11 1 0 708.23 37.50
10 -1 0 272.57 14.00
-10 1 0 249.18 13.70
-10 1 0 278.87 13.50
-10 1 0 279.37 13.80
9 -1 0 303.47 15.20
-9 1 0 295.67 15.00
-9 1 0 304.97 15.00
-9 1 0 296.77 14.70
8 -1 0 431.86 20.90
-8 1 0 390.96 20.70
-8 1 0 441.66 20.60
-8 1 0 439.96 20.80
7 -1 0 79.19 4.20
-7 1 0 58.09 3.80
-7 1 0 62.59 3.90
-7 1 0 62.19 3.70
6 -1 0 125.99 6.90
-6 1 0 129.79 6.70
-6 1 0 134.79 6.90
-6 1 0 133.49 6.80
5 -1 0 0.00 1.10
-5 1 0 7.30 1.10
-5 1 0 0.60 0.90
-5 1 0 1.60 0.90
4 -1 0 63.29 3.70
-4 1 0 68.89 3.50
-4 1 0 69.29 3.70
-4 1 0 64.29 3.60
3 -1 0 1101.09 52.19
-3 1 0 1055.19 52.09
-3 1 0 1145.29 52.09
-3 1 0 1144.89 52.09
2 -1 0 66.39 3.60
-2 1 0 72.09 3.60
-2 1 0 68.39 3.50
-2 1 0 75.09 3.50
1 -1 0 2.10 0.30
1 -1 0 0.40 0.30
-1 1 0 0.90 0.30
-1 1 0 2.50 0.40
0 -1 0 -0.30 0.10
0 -1 0 -0.20 0.10
0 1 0 -0.10 0.10
-1 -1 0 0.00 0.30
-1 -1 0 2.40 0.30
1 1 0 0.50 0.30
1 1 0 0.60 0.30
-2 -1 0 1946.71 92.49
-2 -1 0 2037.80 92.59
-2 -1 0 1998.80 92.49
2 1 0 1938.21 92.49
-3 -1 0 3931.51 181.08
-3 -1 0 3697.93 180.98
-3 -1 0 3989.00 180.98
3 1 0 3903.91 181.08
-4 -1 0 342.07 17.20
-4 -1 0 359.16 17.20
-4 -1 0 364.56 17.20
4 1 0 369.46 17.20
-5 -1 0 2.10 0.90
-5 -1 0 1.70 0.90
5 1 0 4.10 1.10
-6 -1 0 1810.72 85.49
-6 -1 0 1823.32 85.59
-6 -1 0 1773.52 85.49
6 1 0 1886.71 85.59
-7 -1 0 988.70 47.30
-7 -1 0 990.80 47.50
-7 -1 0 1019.30 47.40
7 1 0 1009.00 47.50
-8 -1 0 419.26 22.90
-8 -1 0 487.05 22.80
-8 -1 0 491.55 22.90
8 1 0 491.55 23.00
-9 -1 0 24.50 2.40
-9 -1 0 35.50 2.40
-9 -1 0 25.90 2.50
9 1 0 27.20 2.50
-10 -1 0 527.15 26.00
-10 -1 0 513.25 25.60
-10 -1 0 541.95 25.90
10 1 0 540.45 26.00
-11 -1 0 780.12 36.90
-11 -1 0 764.02 36.70
-11 -1 0 767.92 37.00
11 1 0 747.43 37.00
-12 -1 0 43.00 3.60
-12 -1 0 44.90 3.40
-12 -1 0 43.50 3.70
12 1 0 44.00 3.60
-13 -1 0 0.20 1.70
-13 -1 0 4.00 1.70
-13 -1 0 2.20 2.00
13 1 0 2.40 1.90
-14 -1 0 185.58 11.10
-14 -1 0 212.88 11.20
14 1 0 204.98 11.30
-15 -1 0 167.18 10.40
15 1 0 202.08 10.80
-16 -1 0 4.70 2.30
16 1 0 -1.30 2.40
-17 -1 0 127.19 8.60
17 1 0 142.69 8.80
17 -2 0 -0.20 2.60
-17 2 0 1.50 2.30
16 -2 0 1.10 2.30
-16 2 0 0.70 2.40
15 -2 0 1.00 2.00
-15 2 0 1.20 2.20
14 -2 0 -0.90 2.00
-14 2 0 1.80 1.80
-14 2 0 4.60 2.30
13 -2 0 5.70 2.20
-13 2 0 5.10 2.00
-13 2 0 8.70 2.30
12 -2 0 47.20 4.00
-12 2 0 51.79 4.00
-12 2 0 50.79 3.90
11 -2 0 11.50 2.10
-11 2 0 10.40 1.80
-11 2 0 12.80 1.80
-11 2 0 11.60 2.10
10 -2 0 179.68 9.50
-10 2 0 164.08 9.20
-10 2 0 178.88 9.30
-10 2 0 170.18 8.90
9 -2 0 308.57 15.70
-9 2 0 319.17 15.50
-9 2 0 323.47 15.20
-9 2 0 287.77 15.40
8 -2 0 305.97 16.40
-8 2 0 333.87 16.00
-8 2 0 326.47 16.20
-8 2 0 347.77 16.30
7 -2 0 177.18 9.20
-7 2 0 180.38 8.80
-7 2 0 177.28 9.10
-7 2 0 169.38 9.00
6 -2 0 584.04 28.70
-6 2 0 608.24 28.60
-6 2 0 591.04 28.40
-6 2 0 612.64 28.60
5 -2 0 487.75 24.30
-5 2 0 490.35 24.20
-5 2 0 517.85 24.10
-5 2 0 533.55 24.30
4 -2 0 1274.57 60.99
-4 2 0 1328.97 60.89
-4 2 0 1371.56 60.79
-4 2 0 1213.28 60.79
3 -2 0 792.52 39.50
-3 2 0 862.11 39.50
-3 2 0 813.22 39.40
-3 2 0 886.01 39.40
2 -2 0 170.38 9.80
-2 2 0 239.68 9.90
1 -2 0 2295.07 113.19
1 -2 0 2390.16 113.49
-1 2 0 2524.45 113.49
-1 2 0 2493.25 113.29
0 -2 0 3793.52 181.68
0 -2 0 3984.00 182.38
0 -2 0 3982.10 181.98
0 2 0 3809.12 181.48
-1 -2 0 261.87 12.20
-1 -2 0 251.87 12.20
1 2 0 264.37 12.20
1 2 0 251.17 12.20
-2 -2 0 2080.49 111.99
-2 -2 0 2428.56 112.09
2 2 0 2582.84 112.29
2 2 0 2514.75 112.09
-3 -2 0 65.39 3.60
-3 -2 0 74.79 3.70
-3 -2 0 61.79 3.60
3 2 0 70.09 3.50
-4 -2 0 876.11 41.30
-4 -2 0 891.51 41.40
-4 -2 0 867.21 41.40
4 2 0 875.71 41.30
-5 -2 0 275.17 13.50
-5 -2 0 273.87 13.40
-5 -2 0 271.07 13.40
5 2 0 281.67 13.40
-6 -2 0 189.98 9.60
-6 -2 0 191.78 9.50
-6 -2 0 185.88 9.50
6 2 0 188.48 9.50
-7 -2 0 12.90 1.60
-7 -2 0 12.10 1.70
7 2 0 13.50 1.60
-8 -2 0 222.18 11.40
-8 -2 0 228.28 11.60
-8 -2 0 220.98 11.40
8 2 0 231.08 11.50
-9 -2 0 23.10 2.30
-9 -2 0 24.80 2.30
-9 -2 0 23.70 2.20
9 2 0 24.80 2.30
-10 -2 0 88.49 5.20
-10 -2 0 76.89 4.80
-10 -2 0 75.29 4.90
10 2 0 78.09 4.90
-11 -2 0 215.08 11.30
-11 -2 0 206.08 11.60
-11 -2 0 220.38 11.50
11 2 0 233.68 11.60
-12 -2 0 7.20 2.00
-12 -2 0 5.90 1.80
-12 -2 0 6.90 1.80
12 2 0 9.20 1.90
-13 -2 0 2.50 1.80
-13 -2 0 0.90 1.70
13 2 0 -1.20 1.60
-14 -2 0 17.80 2.50
-14 -2 0 14.90 2.60
-14 -2 0 13.80 2.70
14 2 0 17.30 2.60
-15 -2 0 -1.10 2.10
15 2 0 1.40 2.10
-16 -2 0 0.90 2.30
16 2 0 1.30 2.30
-17 -2 0 11.70 2.90
17 -3 0 51.09 5.10
-17 3 0 50.89 4.60
16 -3 0 226.38 13.40
-16 3 0 244.28 13.10
15 -3 0 105.79 7.20
-15 3 0 101.39 6.60
14 -3 0 5.90 2.40
-14 3 0 5.40 2.00
-14 3 0 5.50 2.40
13 -3 0 273.27 14.70
-13 3 0 263.27 14.20
-13 3 0 282.57 14.40
12 -3 0 261.27 13.70
-12 3 0 238.88 13.20
-12 3 0 263.57 13.40
11 -3 0 1.60 1.60
-11 3 0 2.10 1.60
-11 3 0 0.20 1.60
-11 3 0 0.80 1.30
10 -3 0 288.97 15.00
-10 3 0 316.37 14.40
-10 3 0 273.87 14.60
-10 3 0 280.37 14.70
9 -3 0 312.07 15.80
-9 3 0 324.97 15.20
-9 3 0 308.87 15.50
-9 3 0 292.57 15.40
8 -3 0 793.82 38.30
-8 3 0 808.32 37.70
-8 3 0 767.22 37.90
-8 3 0 818.22 38.10
7 -3 0 74.89 4.40
-7 3 0 67.19 4.20
-7 3 0 68.29 3.80
6 -3 0 244.48 12.40
-6 3 0 248.88 12.30
-6 3 0 242.18 12.20
-6 3 0 253.77 12.00
5 -3 0 229.58 12.00
-5 3 0 252.07 11.70
-5 3 0 244.58 12.00
-5 3 0 243.98 11.90
4 -3 0 7.40 1.30
-4 3 0 7.50 1.10
-4 3 0 6.90 1.20
-4 3 0 7.40 0.90
3 -3 0 5720.73 287.07
-3 3 0 6488.95 287.47
-3 3 0 6132.39 287.17
-3 3 0 6302.87 287.27
2 -3 0 0.50 0.70
2 -3 0 0.70 0.90
-2 3 0 0.00 0.70
-2 3 0 -0.40 0.90
1 -3 0 240.08 11.70
1 -3 0 242.48 11.80
1 -3 0 258.97 11.80
-1 3 0 244.38 11.80
0 -3 0 0.60 0.60
0 -3 0 1.30 0.60
0 -3 0 0.50 0.70
0 3 0 0.60 0.60
-1 -3 0 425.66 20.10
-1 -3 0 422.96 20.20
1 3 0 451.35 20.10
1 3 0 403.36 20.10
-2 -3 0 1059.09 49.50
-2 -3 0 1001.20 49.50
2 3 0 1056.29 49.50
2 3 0 1104.69 49.50
-3 -3 0 1.70 0.90
-3 -3 0 1.70 1.00
3 3 0 1.30 0.70
3 3 0 2.00 0.70
-4 -3 0 243.18 12.20
-4 -3 0 249.58 12.30
4 3 0 253.37 12.00
4 3 0 253.87 12.10
-5 -3 0 75.69 3.90
-5 -3 0 66.39 3.90
-5 -3 0 56.89 3.80
5 3 0 67.99 3.70
-6 -3 0 766.82 36.10
-6 -3 0 742.43 35.90
-6 -3 0 752.72 36.00
6 3 0 765.22 35.90
-7 -3 0 535.35 26.40
-7 -3 0 541.85 26.40
-7 -3 0 548.85 26.60
7 3 0 573.14 26.40
-8 -3 0 155.38 8.50
-8 -3 0 179.58 8.90
-8 -3 0 160.88 8.60
8 3 0 164.28 8.60
-9 -3 0 20.50 2.30
-9 -3 0 15.70 2.00
-9 -3 0 18.00 2.00
9 3 0 17.40 1.80
-10 -3 0 193.18 10.60
-10 -3 0 210.38 11.00
-10 -3 0 202.78 10.70
10 3 0 211.28 10.70
-11 -3 0 120.69 6.50
-11 -3 0 115.59 6.90
-11 -3 0 112.19 6.60
11 3 0 103.59 6.50
-12 -3 0 9.60 2.00
-12 -3 0 4.90 2.10
-12 -3 0 9.40 1.90
12 3 0 9.20 1.90
-13 -3 0 486.15 23.80
-13 -3 0 461.15 24.20
-13 -3 0 498.45 24.00
13 3 0 476.75 24.00
-14 -3 0 235.48 12.70
-14 -3 0 228.98 13.00
-14 -3 0 243.88 12.90
14 3 0 246.98 12.90
-15 -3 0 160.18 9.80
15 3 0 170.48 9.70
-17 -3 0 67.19 5.60
16 -4 0 1.80 2.70
-16 4 0 1.70 2.30
15 -4 0 -0.60 2.30
-15 4 0 -2.10 1.90
14 -4 0 0.10 2.10
-14 4 0 -1.00 1.90
-14 4 0 3.30 2.40
13 -4 0 128.19 8.00
-13 4 0 125.39 7.40
-13 4 0 127.29 7.60
12 -4 0 114.19 7.30
-12 4 0 108.49 6.80
-12 4 0 130.89 7.20
11 -4 0 0.40 1.70
-11 4 0 -0.30 1.80
-11 4 0 2.40 1.60
10 -4 0 101.09 6.30
-10 4 0 97.09 5.80
-10 4 0 97.99 5.90
-10 4 0 107.49 5.50
9 -4 0 107.29 6.40
-9 4 0 99.59 5.90
-9 4 0 115.19 5.70
-9 4 0 100.39 6.00
-8 4 0 28.30 2.30
-8 4 0 33.30 2.20
-8 4 0 31.60 2.60
7 -4 0 20.90 2.10
-7 4 0 22.80 1.90
-7 4 0 22.70 2.20
-7 4 0 24.60 1.80
6 -4 0 741.43 36.30
-6 4 0 758.02 36.20
-6 4 0 744.53 36.10
-6 4 0 797.92 35.90
5 -4 0 1241.28 60.59
-5 4 0 1279.17 60.29
-5 4 0 1362.56 60.19
-5 4 0 1251.47 60.49
4 -4 0 51.79 3.30
-4 4 0 55.89 3.20
-4 4 0 57.59 3.40
-4 4 0 57.79 3.00
3 -4 0 817.02 38.60
3 -4 0 790.22 38.80
-3 4 0 846.82 38.80
-3 4 0 832.42 38.70
2 -4 0 367.36 17.20
2 -4 0 337.87 17.30
-2 4 0 362.36 17.30
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2 -5 5 170.98 9.40
2 -5 5 194.18 9.20
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7 -5 5 42.40 3.10
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14 -5 5 6.90 2.40
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1 -4 5 534.65 27.20
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5 -7 6 180.78 9.50
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6 -7 6 25.20 2.30
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1 -6 6 49.80 3.20
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3 -6 6 77.89 4.20
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4 -6 6 839.02 39.10
4 -6 6 823.42 39.00
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5 -6 6 1773.22 84.79
5 -6 6 1783.72 84.79
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7 -6 6 168.98 9.30
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8 -6 6 1070.09 51.29
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9 -6 6 781.32 37.70
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10 -6 6 78.79 5.50
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11 -6 6 81.09 5.60
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13 -6 6 176.28 10.20
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14 -6 6 2.90 2.30
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9 5 -6 213.18 11.00
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4 5 -6 1207.28 56.29
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3 5 -6 702.53 33.20
3 5 -6 760.52 32.70
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-3 -5 6 693.73 33.30
2 5 -6 996.70 45.60
-2 -5 6 927.01 45.60
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1 5 -6 8.00 1.20
-1 -5 6 7.30 0.70
-1 -5 6 5.30 1.40
-1 -5 6 5.70 1.20
0 5 -6 879.11 42.60
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0 -5 6 870.31 42.80
-1 5 -6 292.57 14.80
1 -5 6 316.87 15.20
1 -5 6 306.57 15.10
1 -5 6 316.57 14.80
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2 -5 6 261.57 12.90
2 -5 6 266.97 12.70
2 -5 6 261.17 12.90
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3 -5 6 94.39 5.00
3 -5 6 97.99 5.30
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4 -5 6 261.57 12.90
4 -5 6 249.18 12.80
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5 -5 6 282.77 14.50
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6 -5 6 130.89 7.10
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7 -5 6 25.60 2.50
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8 -5 6 0.90 1.40
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5 4 -6 50.09 2.70
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4 4 -6 63.79 3.90
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3 4 -6 946.71 41.70
3 4 -6 861.11 42.00
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2 4 -6 656.13 27.30
2 4 -6 584.74 27.60
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-1 -4 6 4.60 1.30
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0 4 -6 0.70 0.80
0 -4 6 0.30 0.90
0 -4 6 -0.60 1.00
0 -4 6 -0.10 0.70
-1 4 -6 39.20 2.30
1 -4 6 33.40 2.50
1 -4 6 37.20 2.20
1 -4 6 35.30 2.50
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2 -4 6 901.61 42.20
2 -4 6 914.41 42.40
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3 -4 6 159.88 7.90
3 -4 6 149.79 8.00
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4 -4 6 1438.16 67.49
4 -4 6 1421.46 67.49
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5 -4 6 1067.49 52.49
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6 -4 6 308.27 15.00
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7 -4 6 841.02 40.70
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8 -4 6 1146.09 54.39
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10 -4 6 136.39 8.00
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11 -4 6 227.58 12.10
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13 -4 6 40.70 3.90
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14 -4 6 15.60 2.80
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17 -4 6 0.70 2.70
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7 3 -6 2279.37 103.69
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-7 -3 6 2187.08 103.99
6 3 -6 0.90 1.00
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5 3 -6 1373.66 63.89
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-5 -3 6 1343.97 64.19
4 3 -6 1513.25 67.49
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3 3 -6 1640.14 73.49
-3 -3 6 1502.55 73.69
-3 -3 6 1510.05 73.69
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2 3 -6 44.90 2.80
2 3 -6 53.59 2.60
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1 3 -6 2949.90 131.89
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0 3 -6 4512.85 199.68
0 -3 6 4076.69 199.68
0 -3 6 3907.01 199.68
0 -3 6 4629.14 199.88
-1 3 -6 705.23 33.10
1 -3 6 786.82 33.20
1 -3 6 667.23 33.30
1 -3 6 651.73 33.30
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2 -3 6 768.42 36.10
2 -3 6 788.82 35.90
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3 -3 6 162.18 8.10
3 -3 6 159.48 8.20
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4 -3 6 92.69 5.20
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5 -3 6 56.29 3.60
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7 -3 6 4.70 1.50
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14 -3 6 200.48 11.60
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17 -3 6 1.30 2.70
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2 2 -6 1239.88 55.49
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-1 -2 6 2086.39 87.19
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1 -2 6 388.86 17.40
1 -2 6 341.97 17.50
1 -2 6 351.46 17.50
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2 -2 6 2873.31 146.39
2 -2 6 3287.97 146.49
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3 -2 6 1350.06 63.39
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4 -2 6 1619.94 76.49
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5 -2 6 4.30 1.20
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6 -2 6 1218.08 59.09
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-7 2 -6 691.13 34.70
7 -2 6 705.83 34.80
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-8 2 -6 978.20 45.40
-8 2 -6 930.51 45.80
8 -2 6 987.50 46.00
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-9 2 -6 64.79 4.40
-9 2 -6 70.19 4.40
9 -2 6 77.49 4.80
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11 -2 6 208.98 11.50
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13 -2 6 120.59 7.00
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10 1 -6 13.20 2.10
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-10 -1 6 13.20 2.00
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-4 7 -7 15.20 1.80
4 -7 7 19.20 2.10
4 -7 7 16.60 1.80
-5 7 -7 61.79 3.70
-5 7 -7 62.79 3.80
5 -7 7 53.19 3.80
5 -7 7 56.69 3.70
-6 7 -7 0.30 1.30
-6 7 -7 0.80 1.10
6 -7 7 1.80 1.30
6 -7 7 1.00 1.20
-7 7 -7 4.40 1.50
-7 7 -7 6.00 1.50
-7 7 -7 5.70 1.50
7 -7 7 5.70 1.50
-8 7 -7 11.60 1.80
-8 7 -7 5.30 1.60
-8 7 -7 8.00 1.60
8 -7 7 4.70 1.60
-9 7 -7 3.80 1.70
-9 7 -7 5.80 1.80
-9 7 -7 0.40 1.50
9 -7 7 3.10 1.70
-10 7 -7 3.20 1.70
-10 7 -7 2.40 1.70
-10 7 -7 3.10 1.60
10 -7 7 1.40 1.70
-11 7 -7 12.60 2.10
-11 7 -7 9.10 2.20
11 -7 7 10.70 2.30
-12 7 -7 7.30 2.20
12 -7 7 9.70 2.40
-13 7 -7 8.90 2.30
13 -7 7 17.20 2.90
-14 7 -7 3.90 2.30
14 -7 7 6.20 2.60
-15 7 -7 14.50 2.80
15 -7 7 9.90 3.00
-16 7 -7 2.10 2.70
16 -7 7 -2.50 2.50
15 6 -7 45.40 4.00
-15 -6 7 32.90 4.20
14 6 -7 161.38 9.30
-14 -6 7 148.89 9.50
13 6 -7 23.10 2.80
-13 -6 7 27.40 3.30
-13 -6 7 20.40 2.60
12 6 -7 5.80 2.00
-12 -6 7 6.90 1.90
-12 -6 7 8.60 2.40
11 6 -7 49.20 4.00
-11 -6 7 45.60 4.20
-11 -6 7 52.99 3.90
10 6 -7 69.39 4.80
-10 -6 7 66.39 5.00
-10 -6 7 69.89 4.60
9 6 -7 52.59 3.80
-9 -6 7 49.90 3.80
-9 -6 7 55.39 4.10
8 6 -7 1.00 1.40
-8 -6 7 3.80 1.60
-8 -6 7 2.20 1.70
7 6 -7 82.99 5.10
-7 -6 7 84.99 5.20
-7 -6 7 85.69 5.30
6 6 -7 393.86 17.90
6 6 -7 354.66 18.50
-6 -6 7 378.96 18.50
-6 -6 7 366.76 18.70
5 6 -7 0.80 1.00
5 6 -7 0.90 0.70
-5 -6 7 -1.10 1.30
-5 -6 7 0.70 1.20
4 6 -7 16.10 1.10
4 6 -7 13.60 1.70
-4 -6 7 11.90 1.80
-4 -6 7 15.50 1.80
3 6 -7 190.68 9.60
-3 -6 7 185.38 9.70
-3 -6 7 181.58 9.60
2 6 -7 72.69 4.20
-2 -6 7 76.29 4.50
-2 -6 7 67.19 4.30
1 6 -7 7.20 1.20
-1 -6 7 6.90 1.40
-1 -6 7 8.10 1.50
-1 -6 7 6.90 0.80
0 6 -7 3.50 1.00
0 -6 7 2.80 1.40
0 -6 7 2.40 0.80
0 -6 7 3.20 1.20
-1 6 -7 232.08 11.30
1 -6 7 209.58 11.50
1 -6 7 246.88 11.10
1 -6 7 221.28 11.50
-2 6 -7 0.00 1.00
2 -6 7 -1.10 0.90
2 -6 7 0.90 1.20
2 -6 7 -0.20 1.20
-3 6 -7 101.19 5.40
-3 6 -7 98.89 5.60
3 -6 7 107.09 5.80
3 -6 7 104.99 5.50
-4 6 -7 22.60 2.00
-4 6 -7 19.90 1.70
4 -6 7 22.70 2.10
4 -6 7 22.10 2.00
-5 6 -7 19.50 2.00
-5 6 -7 21.30 1.80
5 -6 7 19.30 2.10
5 -6 7 19.80 2.00
-6 6 -7 44.60 3.10
-6 6 -7 43.50 3.20
-6 6 -7 50.99 3.00
6 -6 7 44.50 3.30
-7 6 -7 36.80 2.90
-7 6 -7 41.70 2.80
-7 6 -7 36.00 2.80
7 -6 7 36.60 3.00
-8 6 -7 1.10 1.50
-8 6 -7 0.10 1.40
-8 6 -7 0.40 1.30
8 -6 7 -1.00 1.50
-9 6 -7 43.70 3.10
-9 6 -7 42.80 3.40
-9 6 -7 42.00 3.30
9 -6 7 43.40 3.60
-10 6 -7 -2.30 1.70
-10 6 -7 -0.80 1.40
-10 6 -7 -2.30 1.50
10 -6 7 0.40 1.70
-11 6 -7 18.00 2.40
-11 6 -7 18.60 2.40
11 -6 7 17.90 2.70
-12 6 -7 9.10 2.10
-12 6 -7 7.70 2.20
12 -6 7 8.50 2.30
-13 6 -7 24.60 2.90
13 -6 7 6.50 2.40
-14 6 -7 9.00 2.50
14 -6 7 9.70 2.60
-15 6 -7 5.00 2.60
-16 6 -7 -0.90 2.40
16 -6 7 1.60 2.50
15 5 -7 12.70 2.70
-15 -5 7 15.60 3.00
14 5 -7 22.10 3.00
-14 -5 7 12.40 2.80
13 5 -7 26.10 3.20
-13 -5 7 24.20 3.30
-13 -5 7 26.40 2.80
12 5 -7 15.30 2.50
-12 -5 7 13.10 2.10
-12 -5 7 17.20 2.60
11 5 -7 3.20 1.90
-11 -5 7 2.40 2.00
-11 -5 7 2.10 1.60
-11 -5 7 4.10 2.10
10 5 -7 16.20 2.40
-10 -5 7 20.30 2.70
-10 -5 7 20.20 2.30
-10 -5 7 16.70 2.50
9 5 -7 -0.50 1.40
-9 -5 7 -1.30 1.40
-9 -5 7 -1.90 1.50
-9 -5 7 -1.10 1.60
8 5 -7 9.40 1.70
8 5 -7 5.80 1.40
-8 -5 7 6.20 1.60
-8 -5 7 7.60 1.90
-8 -5 7 8.30 1.80
7 5 -7 35.40 2.40
7 5 -7 33.80 2.90
-7 -5 7 36.30 3.10
-7 -5 7 35.00 2.80
6 5 -7 11.70 1.70
6 5 -7 16.20 1.40
-6 -5 7 14.90 1.90
-6 -5 7 13.80 1.80
5 5 -7 44.40 2.60
5 5 -7 44.50 3.10
-5 -5 7 45.00 3.20
-5 -5 7 42.70 3.00
4 5 -7 5.80 0.90
4 5 -7 4.90 1.30
-4 -5 7 7.00 1.40
-4 -5 7 9.40 1.60
3 5 -7 411.86 19.70
3 5 -7 458.25 19.20
-3 -5 7 375.76 19.80
-3 -5 7 369.26 19.70
2 5 -7 1.20 0.60
2 5 -7 0.40 1.00
-2 -5 7 -0.60 1.10
-2 -5 7 -0.40 1.20
1 5 -7 8.80 1.20
-1 -5 7 7.90 1.50
-1 -5 7 9.80 0.90
-1 -5 7 10.50 1.50
0 5 -7 240.38 12.10
0 -5 7 241.88 12.30
0 -5 7 257.57 11.90
0 -5 7 245.58 12.40
-1 5 -7 35.30 2.10
1 -5 7 30.00 2.30
1 -5 7 29.90 2.40
1 -5 7 31.70 2.00
-2 5 -7 52.99 3.10
2 -5 7 55.69 3.40
2 -5 7 55.49 3.10
2 -5 7 51.89 3.40
-3 5 -7 10.80 1.20
-3 5 -7 12.00 1.50
3 -5 7 11.60 1.60
3 -5 7 10.50 1.40
-4 5 -7 115.39 6.80
-4 5 -7 144.09 6.70
4 -5 7 137.29 6.90
4 -5 7 126.09 7.00
-5 5 -7 0.50 1.10
-5 5 -7 -0.50 0.90
5 -5 7 -1.10 1.20
5 -5 7 1.40 1.20
-6 5 -7 12.20 1.70
-6 5 -7 15.60 1.70
-6 5 -7 16.10 1.60
6 -5 7 14.60 1.80
-7 5 -7 36.10 2.50
-7 5 -7 37.50 2.80
-7 5 -7 31.30 2.70
7 -5 7 33.60 2.90
-8 5 -7 3.90 1.50
-8 5 -7 2.70 1.30
-8 5 -7 2.80 1.40
8 -5 7 0.90 1.60
-9 5 -7 18.50 2.00
-9 5 -7 18.00 2.20
-9 5 -7 19.30 2.30
9 -5 7 18.60 2.40
-10 5 -7 6.70 1.70
-10 5 -7 6.70 1.80
-10 5 -7 6.10 1.60
10 -5 7 6.10 1.90
-11 5 -7 10.10 2.00
-11 5 -7 9.10 2.10
11 -5 7 8.80 2.10
-12 5 -7 35.10 3.10
-12 5 -7 32.20 3.20
12 -5 7 26.10 3.30
-13 5 -7 4.50 2.20
13 -5 7 3.80 2.20
-14 5 -7 5.60 2.30
14 -5 7 5.70 2.40
-15 5 -7 2.40 2.50
15 -5 7 2.40 2.40
-16 5 -7 13.80 3.30
16 -5 7 8.90 3.00
-15 -4 7 133.79 8.70
-15 -4 7 141.09 9.00
-14 -4 7 51.59 4.60
-14 -4 7 55.09 4.90
-13 -4 7 1.20 2.00
-13 -4 7 2.90 2.30
-12 -4 7 26.90 2.80
-12 -4 7 30.80 3.30
-12 -4 7 33.00 3.70
-11 -4 7 80.19 5.70
-11 -4 7 84.39 5.20
-11 -4 7 82.99 5.60
10 4 -7 18.20 2.10
-10 -4 7 15.40 2.40
-10 -4 7 16.40 2.10
-10 -4 7 14.30 2.50
9 4 -7 -1.40 1.20
-9 -4 7 -0.20 1.60
-9 -4 7 0.30 1.30
-9 -4 7 -0.80 1.50
-8 -4 7 12.60 1.90
-8 -4 7 11.10 2.10
-8 -4 7 10.50 1.60
7 4 -7 349.96 16.70
-7 -4 7 323.37 16.90
-7 -4 7 365.26 17.20
-7 -4 7 330.17 17.20
6 4 -7 4.10 1.00
-6 -4 7 3.80 1.40
-6 -4 7 1.70 1.40
-6 -4 7 3.70 1.40
5 4 -7 3.60 1.00
-5 -4 7 2.50 1.10
-5 -4 7 2.30 1.20
-5 -4 7 5.20 1.40
4 4 -7 334.07 15.30
4 4 -7 337.77 15.80
-4 -4 7 314.67 15.80
-4 -4 7 292.37 15.60
3 4 -7 1.10 0.90
3 4 -7 1.30 0.80
-3 -4 7 1.90 1.20
-3 -4 7 1.70 1.30
2 4 -7 381.26 16.90
2 4 -7 361.96 17.30
-2 -4 7 322.67 17.30
1 4 -7 50.29 3.10
-1 -4 7 52.49 3.30
-1 -4 7 51.49 3.40
-1 -4 7 56.49 2.80
0 4 -7 58.99 3.40
0 -4 7 59.09 3.60
0 -4 7 60.59 3.60
0 -4 7 60.99 3.20
-1 4 -7 550.64 26.20
1 -4 7 592.44 26.20
1 -4 7 510.15 26.40
1 -4 7 559.64 26.50
-2 4 -7 122.39 6.60
-2 4 -7 125.89 6.40
2 -4 7 131.99 6.50
2 -4 7 129.09 6.70
-3 4 -7 320.37 15.40
-3 4 -7 305.07 15.70
3 -4 7 338.07 15.70
3 -4 7 327.57 15.80
-4 4 -7 13.20 1.30
-4 4 -7 13.60 1.50
4 -4 7 17.00 1.70
4 -4 7 15.10 1.60
-5 4 -7 18.20 1.60
-5 4 -7 18.90 1.90
-5 4 -7 16.50 1.80
5 -4 7 14.90 1.80
-6 4 -7 0.60 1.20
-6 4 -7 1.00 1.00
6 -4 7 0.00 1.10
-7 4 -7 6.50 1.50
-7 4 -7 6.20 1.30
-7 4 -7 7.60 1.50
7 -4 7 5.80 1.60
-8 4 -7 6.70 1.60
-8 4 -7 10.10 1.50
-8 4 -7 9.30 1.80
8 -4 7 8.00 1.60
-9 4 -7 -1.00 1.40
-9 4 -7 5.70 1.60
9 -4 7 -0.50 1.50
-10 4 -7 11.40 2.00
-10 4 -7 11.40 1.90
-10 4 -7 12.60 1.80
10 -4 7 12.80 2.20
-11 4 -7 1.60 1.80
-11 4 -7 0.10 1.60
11 -4 7 0.10 1.50
-12 4 -7 1.10 1.70
-12 4 -7 0.40 1.80
12 -4 7 0.80 1.90
-13 4 -7 3.30 1.90
-13 4 -7 9.50 2.20
13 -4 7 7.80 2.30
-14 4 -7 0.90 2.00
14 -4 7 0.30 2.00
-15 4 -7 4.00 2.50
15 -4 7 6.10 2.60
-16 4 -7 -1.80 2.60
16 -4 7 1.40 2.40
-17 4 -7 1.70 2.50
17 -4 7 1.10 2.60
-16 -3 7 33.70 3.90
-16 -3 7 36.00 4.50
-15 -3 7 46.30 4.40
-15 -3 7 50.29 4.90
-14 -3 7 23.30 3.30
-14 -3 7 16.20 2.70
-13 -3 7 3.40 2.20
-13 -3 7 -0.10 1.80
-12 -3 7 43.60 3.90
-12 -3 7 48.10 3.60
-12 -3 7 50.39 4.30
11 3 -7 4.30 1.80
-11 -3 7 4.80 2.30
-11 -3 7 3.00 1.90
-11 -3 7 2.80 1.60
10 3 -7 37.70 3.00
-10 -3 7 37.40 3.50
-10 -3 7 38.60 3.30
-10 -3 7 35.80 2.90
9 3 -7 3.50 1.40
-9 -3 7 4.80 1.80
-9 -3 7 4.40 1.70
-9 -3 7 3.10 1.40
8 3 -7 22.60 2.20
-8 -3 7 27.20 2.50
-8 -3 7 24.40 2.60
-8 -3 7 23.20 2.20
7 3 -7 49.40 3.30
-7 -3 7 54.49 3.80
-7 -3 7 52.49 3.70
-7 -3 7 49.99 3.30
6 3 -7 16.10 1.50
-6 -3 7 13.30 1.90
-6 -3 7 12.00 1.60
-6 -3 7 13.60 1.80
5 3 -7 163.28 7.80
-5 -3 7 151.68 8.20
-5 -3 7 147.89 8.00
-5 -3 7 153.58 8.10
4 3 -7 0.10 0.90
-4 -3 7 1.20 1.10
-4 -3 7 -0.20 1.20
-4 -3 7 -0.30 1.10
3 3 -7 107.79 5.30
-3 -3 7 98.59 5.50
-3 -3 7 97.79 5.50
-3 -3 7 105.39 5.50
2 3 -7 1.00 0.80
2 3 -7 0.40 0.90
-2 -3 7 -0.80 1.00
-2 -3 7 -0.30 1.00
-2 -3 7 -0.80 0.90
1 3 -7 86.59 4.60
-1 -3 7 97.69 4.40
-1 -3 7 79.59 4.60
-1 -3 7 74.99 4.70
0 3 -7 84.89 4.30
0 -3 7 79.69 4.50
0 -3 7 78.09 4.20
0 -3 7 82.19 4.50
-1 3 -7 62.89 3.40
1 -3 7 60.79 3.80
1 -3 7 69.79 3.60
1 -3 7 68.69 3.80
-2 3 -7 275.17 12.80
-2 3 -7 261.07 12.50
2 -3 7 267.17 12.70
2 -3 7 241.78 12.80
-3 3 -7 25.50 2.00
-3 3 -7 27.60 1.70
3 -3 7 26.10 2.00
3 -3 7 27.40 2.00
-4 3 -7 98.69 5.60
-4 3 -7 105.89 5.60
-4 3 -7 110.69 5.20
4 -3 7 97.19 5.50
-5 3 -7 47.40 3.00
-5 3 -7 52.69 2.70
-5 3 -7 41.40 3.00
5 -3 7 41.30 3.00
-6 3 -7 42.50 2.60
-6 3 -7 46.10 3.00
-6 3 -7 38.20 2.90
6 -3 7 47.40 3.00
-7 3 -7 11.50 1.30
-7 3 -7 7.50 1.50
-7 3 -7 11.90 1.70
7 -3 7 7.30 1.60
-8 3 -7 91.09 4.80
-8 3 -7 79.19 5.10
-8 3 -7 88.99 5.20
8 -3 7 91.09 5.40
-9 3 -7 4.20 1.50
-9 3 -7 3.10 1.30
-9 3 -7 4.60 1.30
9 -3 7 1.70 1.40
-10 3 -7 21.30 2.10
-10 3 -7 20.70 2.30
-10 3 -7 23.00 2.50
10 -3 7 20.50 2.50
-11 3 -7 10.50 2.10
-11 3 -7 8.30 2.00
11 -3 7 10.40 2.10
-12 3 -7 17.10 2.50
-12 3 -7 21.10 2.50
-13 3 -7 0.60 1.80
-13 3 -7 5.40 2.10
13 -3 7 -0.40 1.90
-14 3 -7 0.30 2.00
14 -3 7 1.40 2.10
-15 3 -7 0.60 2.20
15 -3 7 0.70 2.40
-16 3 -7 2.30 2.30
16 -3 7 5.20 2.60
-17 3 -7 10.10 3.10
17 -3 7 5.60 2.90
-16 -2 7 31.50 4.10
-16 -2 7 28.10 3.50
-15 -2 7 19.80 3.10
-15 -2 7 22.50 3.50
-14 -2 7 7.40 2.50
-14 -2 7 10.00 2.40
13 2 -7 14.00 2.60
-13 -2 7 12.10 2.70
-13 -2 7 12.60 2.50
12 2 -7 73.69 4.90
-12 -2 7 62.09 4.80
-12 -2 7 67.59 5.10
11 2 -7 217.48 11.50
-11 -2 7 223.68 12.00
-11 -2 7 224.38 11.30
-11 -2 7 203.68 11.60
10 2 -7 14.10 2.00
-10 -2 7 13.00 2.40
-10 -2 7 15.00 2.10
-10 -2 7 14.70 1.80
9 2 -7 37.60 3.00
-9 -2 7 40.30 3.20
-9 -2 7 43.50 3.50
-9 -2 7 38.90 2.90
8 2 -7 232.88 12.20
-8 -2 7 248.48 12.40
-8 -2 7 245.38 12.10
-8 -2 7 234.28 12.50
7 2 -7 236.78 12.10
-7 -2 7 245.98 12.00
-7 -2 7 238.58 12.30
-7 -2 7 242.98 12.50
6 2 -7 1.40 1.00
-6 -2 7 -1.00 0.90
-6 -2 7 1.40 1.20
-6 -2 7 2.20 1.40
5 2 -7 638.64 30.30
-5 -2 7 657.03 30.40
-5 -2 7 636.64 30.50
-5 -2 7 616.74 30.60
4 2 -7 0.70 0.90
-4 -2 7 2.80 1.30
-4 -2 7 2.90 1.10
-4 -2 7 1.00 1.10
3 2 -7 303.37 12.70
-3 -2 7 248.98 12.80
-3 -2 7 257.57 12.80
-3 -2 7 229.38 12.60
2 2 -7 14.80 1.30
-2 -2 7 13.60 1.50
-2 -2 7 16.70 1.60
-2 -2 7 13.40 1.50
-1 -2 7 187.28 9.40
-1 -2 7 202.48 9.30
-1 -2 7 184.58 9.50
-1 -2 7 187.68 9.40
0 2 -7 36.70 2.20
0 -2 7 37.50 2.40
0 -2 7 35.90 2.40
0 -2 7 37.80 2.30
-1 2 -7 4.00 0.70
1 -2 7 3.60 1.00
1 -2 7 3.40 0.90
1 -2 7 3.80 1.00
-2 2 -7 11.50 1.30
-2 2 -7 11.90 0.90
2 -2 7 10.80 1.30
2 -2 7 15.90 1.40
-3 2 -7 76.69 4.50
-3 2 -7 86.99 4.20
-3 2 -7 88.69 4.70
3 -2 7 86.49 4.60
-4 2 -7 -1.70 1.00
-4 2 -7 -1.00 0.70
-4 2 -7 -0.20 1.10
4 -2 7 0.00 1.00
-5 2 -7 43.20 2.90
-5 2 -7 42.60 2.50
-5 2 -7 44.00 2.90
5 -2 7 49.10 3.00
-6 2 -7 27.40 1.90
-6 2 -7 25.40 2.20
-6 2 -7 27.30 2.30
6 -2 7 26.10 2.30
-7 2 -7 146.59 8.00
-7 2 -7 165.08 7.60
-7 2 -7 146.69 8.00
7 -2 7 143.09 8.10
-8 2 -7 2.80 1.10
-8 2 -7 0.70 1.30
-8 2 -7 2.00 1.30
8 -2 7 0.10 1.10
-9 2 -7 28.00 2.50
-9 2 -7 31.10 2.30
-9 2 -7 30.90 2.70
9 -2 7 30.70 2.70
-10 2 -7 2.40 1.40
-10 2 -7 2.50 1.40
-10 2 -7 6.90 1.80
10 -2 7 2.30 1.40
-11 2 -7 8.30 1.90
-11 2 -7 7.20 2.00
11 -2 7 8.60 1.80
-12 2 -7 9.70 2.20
-12 2 -7 9.80 2.20
12 -2 7 8.50 2.10
-13 2 -7 3.30 1.80
13 -2 7 2.80 2.00
-14 2 -7 -0.20 2.10
-14 2 -7 -0.80 1.90
14 -2 7 -0.60 2.00
-15 2 -7 -2.50 2.10
15 -2 7 -1.00 2.20
-16 2 -7 -4.50 2.20
16 -2 7 1.70 2.40
-17 2 -7 -3.20 2.40
17 -2 7 0.80 2.60
-16 -1 7 8.20 2.70
-16 -1 7 14.90 3.30
-15 -1 7 72.39 5.80
-15 -1 7 69.99 5.20
14 1 -7 11.80 2.70
-14 -1 7 7.40 2.70
-14 -1 7 11.00 2.30
13 1 -7 0.50 2.10
-13 -1 7 3.40 1.90
-13 -1 7 0.30 2.20
12 1 -7 86.19 5.60
-12 -1 7 77.49 5.70
-12 -1 7 82.29 5.50
11 1 -7 14.80 2.40
-11 -1 7 18.40 2.70
-11 -1 7 19.70 2.40
10 1 -7 225.38 11.80
-10 -1 7 221.68 12.10
-10 -1 7 227.18 11.90
-10 -1 7 224.78 11.40
9 1 -7 37.80 3.20
-9 -1 7 42.10 3.20
-9 -1 7 43.60 2.90
-9 -1 7 37.10 3.40
8 1 -7 54.49 3.80
-8 -1 7 62.29 4.20
-8 -1 7 62.09 3.70
-8 -1 7 57.99 3.90
7 1 -7 15.00 1.80
-7 -1 7 15.30 1.80
-7 -1 7 19.80 2.20
-7 -1 7 16.90 1.70
6 1 -7 49.50 3.30
-6 -1 7 50.49 3.10
-6 -1 7 54.59 3.40
-6 -1 7 51.99 3.60
5 1 -7 91.89 5.20
-5 -1 7 100.09 5.20
-5 -1 7 96.99 5.60
-5 -1 7 100.09 5.40
4 1 -7 1.80 0.90
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2 -6 8 38.90 2.80
2 -6 8 39.20 2.40
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-3 6 -8 365.26 18.00
3 -6 8 371.16 17.80
3 -6 8 362.26 18.10
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-4 6 -8 356.76 17.80
4 -6 8 367.06 18.00
4 -6 8 360.16 17.70
-5 6 -8 339.07 16.10
-5 6 -8 328.97 16.30
5 -6 8 320.07 16.40
5 -6 8 330.17 16.30
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-6 6 -8 -0.50 1.00
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6 -6 8 0.10 1.30
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-7 6 -8 264.27 12.50
-7 6 -8 252.87 12.70
7 -6 8 253.97 12.90
-8 6 -8 449.76 22.00
-8 6 -8 452.55 22.20
-8 6 -8 456.45 21.80
8 -6 8 440.66 22.30
-9 6 -8 595.14 27.10
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-9 6 -8 564.44 27.30
9 -6 8 549.05 27.60
-10 6 -8 86.29 5.00
-10 6 -8 75.99 5.20
-10 6 -8 83.69 5.20
10 -6 8 81.79 5.50
-11 6 -8 30.30 3.00
-11 6 -8 34.40 3.00
11 -6 8 30.60 3.30
-12 6 -8 19.80 2.60
-12 6 -8 20.40 2.80
12 -6 8 21.80 2.90
-13 6 -8 7.40 2.30
13 -6 8 7.30 2.40
-14 6 -8 3.90 2.50
14 -6 8 8.20 2.40
-15 6 -8 73.39 5.40
15 -6 8 52.49 5.10
-16 6 -8 15.10 3.00
16 -6 8 7.50 2.90
-15 -5 8 139.09 9.00
14 5 -8 256.47 13.30
-14 -5 8 221.58 13.30
13 5 -8 54.69 4.60
-13 -5 8 60.49 4.90
12 5 -8 63.29 4.80
-12 -5 8 66.09 4.60
-12 -5 8 65.49 5.20
-12 -5 8 59.89 4.90
-11 -5 8 414.26 21.80
-11 -5 8 435.46 21.30
-11 -5 8 430.96 21.80
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-10 -5 8 384.06 19.30
-10 -5 8 389.66 19.70
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-9 -5 8 -1.00 1.20
-9 -5 8 -1.20 1.60
8 5 -8 163.08 9.10
-8 -5 8 170.78 9.30
-8 -5 8 168.98 9.30
-8 -5 8 165.58 8.90
7 5 -8 553.24 27.20
7 5 -8 574.44 26.60
-7 -5 8 559.14 27.30
-7 -5 8 542.25 27.00
6 5 -8 511.45 25.70
6 5 -8 555.84 25.20
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-6 -5 8 539.45 25.70
5 5 -8 1.20 0.90
5 5 -8 -0.80 1.10
-5 -5 8 0.80 1.30
-5 -5 8 0.70 1.20
4 5 -8 113.59 5.50
4 5 -8 102.39 6.00
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-4 -5 8 113.59 6.10
3 5 -8 267.67 11.70
3 5 -8 234.48 12.20
-3 -5 8 231.58 12.30
-3 -5 8 234.98 12.20
2 5 -8 351.46 16.70
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1 5 -8 -0.10 1.00
-1 -5 8 1.70 0.70
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0 5 -8 56.29 3.40
0 -5 8 61.19 3.20
0 -5 8 58.59 3.70
0 -5 8 54.89 3.60
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1 -5 8 192.28 9.70
1 -5 8 195.58 9.30
1 -5 8 180.98 9.70
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2 -5 8 164.68 8.80
2 -5 8 161.78 8.80
2 -5 8 177.58 8.50
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3 -5 8 337.37 16.50
3 -5 8 327.67 16.20
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4 -5 8 365.26 17.50
4 -5 8 353.86 17.70
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5 -5 8 179.58 9.40
5 -5 8 185.48 9.30
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6 -5 8 20.90 2.10
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7 -5 8 234.48 12.10
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8 -5 8 574.34 27.90
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9 -5 8 302.07 15.80
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10 -5 8 0.00 1.60
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11 -5 8 366.56 19.40
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12 -5 8 397.46 20.70
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13 -5 8 113.79 7.60
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14 -5 8 75.19 5.70
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15 -5 8 142.29 9.30
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16 -5 8 274.37 16.00
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-13 -4 8 21.00 3.00
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-12 -4 8 110.09 7.20
-12 -4 8 107.09 6.40
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-11 -4 8 93.99 6.30
-11 -4 8 103.29 6.00
-10 -4 8 116.49 6.70
-10 -4 8 109.79 7.00
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9 4 -8 9.40 1.60
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-9 -4 8 9.60 1.80
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8 4 -8 46.20 3.10
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-8 -4 8 44.00 3.60
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7 4 -8 530.55 24.70
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-7 -4 8 509.85 25.30
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6 4 -8 1.70 1.00
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5 4 -8 282.77 13.40
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4 4 -8 826.02 37.80
4 4 -8 839.52 37.30
-4 -4 8 788.42 37.80
-4 -4 8 694.23 37.60
-4 -4 8 811.02 37.80
3 4 -8 1755.22 81.99
3 4 -8 1883.21 81.69
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2 4 -8 89.59 5.00
-2 -4 8 98.49 4.60
-2 -4 8 96.69 5.10
-2 -4 8 75.89 5.00
1 4 -8 1200.18 56.59
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0 4 -8 951.90 42.50
0 -4 8 807.12 42.70
0 -4 8 858.11 42.70
0 -4 8 986.40 42.50
-1 4 -8 262.57 12.90
1 -4 8 278.37 12.90
1 -4 8 249.18 13.10
1 -4 8 273.37 13.20
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2 -4 8 216.68 10.70
2 -4 8 221.88 10.50
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3 -4 8 746.23 34.70
3 -4 8 738.33 34.50
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4 -4 8 973.80 45.40
4 -4 8 984.50 45.60
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5 -4 8 158.18 8.40
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6 -4 8 78.19 4.80
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7 -4 8 303.57 15.50
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8 -4 8 73.99 4.70
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9 -4 8 113.19 6.70
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10 -4 8 19.00 2.40
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11 -4 8 44.80 3.70
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12 -4 8 7.80 2.10
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13 -4 8 12.70 2.40
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14 -4 8 3.60 2.20
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17 -4 8 -2.70 2.60
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9 3 -8 71.79 4.50
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-8 -3 8 287.67 14.30
-8 -3 8 271.07 14.40
7 3 -8 495.45 23.60
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6 3 -8 0.70 1.00
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5 3 -8 72.29 4.00
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4 3 -8 308.87 14.40
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3 3 -8 497.45 22.50
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-2 -3 8 211.48 10.20
-2 -3 8 215.08 9.80
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1 3 -8 422.16 20.50
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-1 -3 8 446.76 20.70
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0 3 -8 1785.92 80.29
0 -3 8 1710.33 80.19
0 -3 8 1719.53 80.49
0 -3 8 1641.94 80.39
-1 3 -8 1337.07 59.49
1 -3 8 1127.69 59.69
1 -3 8 1230.68 59.79
1 -3 8 1379.76 59.59
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2 -3 8 788.42 35.40
2 -3 8 749.53 35.50
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3 -3 8 288.67 14.10
3 -3 8 284.07 13.90
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4 -3 8 41.00 2.80
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6 -3 8 53.49 3.50
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7 -3 8 221.48 12.10
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10 -3 8 249.18 13.40
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7 2 -8 272.07 13.90
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6 2 -8 8.80 1.30
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3 2 -8 116.69 5.80
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-1 -2 8 2443.36 110.29
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0 -2 8 2534.65 135.99
0 -2 8 3077.69 136.09
0 -2 8 2984.60 136.19
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1 -2 8 407.56 22.50
1 -2 8 504.25 22.50
1 -2 8 466.55 22.60
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2 -2 8 972.70 45.30
2 -2 8 965.70 45.20
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3 -2 8 1741.93 81.59
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4 -2 8 2104.99 102.79
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5 -2 8 7.30 1.40
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6 -2 8 416.16 20.70
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7 -2 8 1541.85 71.39
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-8 2 -8 71.09 4.50
8 -2 8 66.99 4.60
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-9 2 -8 54.79 4.00
9 -2 8 61.19 4.20
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11 -2 8 127.59 7.20
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12 -2 8 31.20 3.20
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-9 -1 8 254.67 13.50
8 1 -8 583.44 27.50
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7 1 -8 159.98 8.60
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6 1 -8 209.98 11.10
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5 1 -8 1132.69 51.69
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-2 -1 8 648.94 28.00
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-1 -1 8 11.30 1.30
-1 -1 8 11.50 1.40
-1 -1 8 12.80 1.30
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0 -1 8 59.59 3.40
0 -1 8 59.99 3.30
0 -1 8 59.79 3.40
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1 -1 8 425.96 19.60
1 -1 8 431.36 19.80
1 -1 8 397.96 19.90
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2 -1 8 109.69 5.60
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3 -1 8 594.44 28.60
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4 -1 8 46.70 3.00
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5 -1 8 659.63 33.30
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6 -1 8 382.46 19.50
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8 -1 8 13.60 1.90
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-9 1 -8 487.75 24.70
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9 -1 8 481.85 24.70
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10 -1 8 504.85 24.70
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11 -1 8 10.10 2.10
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14 -1 8 405.76 22.70
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17 -1 8 97.29 7.20
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1 -9 9 66.09 4.60
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2 -9 9 4.90 1.70
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7 -9 9 15.30 2.10
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8 -9 9 34.00 3.00
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9 -9 9 17.90 2.60
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10 -9 9 15.50 2.70
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11 -9 9 56.29 4.60
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13 -9 9 -1.60 2.20
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14 -9 9 0.20 2.30
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1 -8 9 32.00 2.90
1 -8 9 34.90 2.20
1 -8 9 31.10 2.80
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-11 5 -9 37.70 3.40
11 -5 9 39.50 3.60
-12 5 -9 22.00 2.80
-12 5 -9 24.80 2.80
12 -5 9 21.00 2.90
-13 5 -9 -2.60 1.90
-13 5 -9 -1.40 2.00
13 -5 9 -2.00 2.00
-14 5 -9 2.00 2.20
14 -5 9 4.50 2.40
-15 5 -9 3.10 2.60
15 -5 9 0.60 2.40
-16 5 -9 6.30 2.70
16 -5 9 8.10 3.00
-15 -4 9 110.89 7.90
-15 -4 9 112.59 7.60
-14 -4 9 67.89 5.50
-14 -4 9 75.59 6.00
-13 -4 9 20.30 3.20
-13 -4 9 16.50 2.80
-12 -4 9 256.07 13.60
-12 -4 9 231.68 13.20
-11 -4 9 385.56 20.10
-11 -4 9 413.06 19.40
-11 -4 9 361.86 19.70
-10 -4 9 32.80 3.40
-10 -4 9 34.70 3.30
-10 -4 9 30.30 2.80
9 4 -9 118.59 6.40
-9 -4 9 118.19 7.00
-9 -4 9 109.09 7.00
-9 -4 9 113.29 6.50
8 4 -9 26.90 2.30
-8 -4 9 27.30 2.70
-8 -4 9 25.40 2.80
-8 -4 9 27.20 2.40
7 4 -9 114.69 6.20
-7 -4 9 123.19 6.90
-7 -4 9 109.19 6.60
-7 -4 9 115.79 6.50
6 4 -9 1.10 1.00
-6 -4 9 1.40 1.50
-6 -4 9 -2.80 1.30
-6 -4 9 -0.60 1.20
5 4 -9 51.49 3.10
-5 -4 9 49.10 3.40
-5 -4 9 54.19 3.70
-5 -4 9 54.09 3.60
4 4 -9 75.19 3.90
-4 -4 9 67.09 4.30
-4 -4 9 72.79 4.30
-4 -4 9 63.79 4.30
3 4 -9 13.90 1.30
3 4 -9 10.90 1.50
-3 -4 9 10.60 1.60
-3 -4 9 12.50 1.70
2 4 -9 38.20 2.60
-2 -4 9 37.10 2.70
-2 -4 9 43.10 2.40
-2 -4 9 36.20 2.80
1 4 -9 56.89 3.50
-1 -4 9 61.79 3.80
-1 -4 9 59.19 3.30
-1 -4 9 63.89 3.70
0 4 -9 1.80 0.90
0 -4 9 3.80 1.30
0 -4 9 2.60 1.30
0 -4 9 3.70 1.00
-1 4 -9 14.90 1.40
1 -4 9 15.10 1.80
1 -4 9 14.60 1.40
1 -4 9 16.90 1.80
-2 4 -9 151.88 8.20
-2 4 -9 160.48 7.90
2 -4 9 166.68 8.10
2 -4 9 162.38 8.40
-3 4 -9 11.30 1.50
-3 4 -9 11.40 1.20
3 -4 9 9.40 1.60
3 -4 9 11.00 1.50
-4 4 -9 44.20 2.50
-4 4 -9 39.30 2.90
4 -4 9 46.50 3.10
4 -4 9 42.00 2.80
-5 4 -9 30.00 2.40
-5 4 -9 31.90 2.00
-5 4 -9 27.90 2.40
5 -4 9 25.80 2.30
-6 4 -9 11.90 1.30
-6 4 -9 11.10 1.60
-6 4 -9 6.90 1.60
6 -4 9 10.40 1.60
-7 4 -9 22.60 2.20
-7 4 -9 21.60 2.20
-7 4 -9 22.60 1.90
7 -4 9 25.70 2.40
-8 4 -9 2.30 1.40
-8 4 -9 2.80 1.50
-8 4 -9 0.20 1.10
8 -4 9 4.40 1.60
-9 4 -9 24.10 2.10
-9 4 -9 22.40 2.30
-9 4 -9 22.50 2.40
9 -4 9 23.70 2.50
-10 4 -9 2.40 1.50
-10 4 -9 0.50 1.70
10 -4 9 2.80 1.70
-11 4 -9 8.60 2.10
-11 4 -9 12.50 2.30
11 -4 9 16.90 2.50
-12 4 -9 49.30 3.80
-12 4 -9 43.60 3.60
12 -4 9 34.30 3.60
-13 4 -9 6.60 1.90
-13 4 -9 6.10 2.20
13 -4 9 2.50 2.10
-14 4 -9 4.20 2.20
14 -4 9 9.90 2.50
-15 4 -9 6.90 2.60
15 -4 9 9.70 2.70
-16 4 -9 2.20 2.50
16 -4 9 2.10 2.60
-15 -3 9 14.00 3.50
-14 -3 9 6.00 2.70
-13 -3 9 2.00 1.90
-13 -3 9 3.90 2.60
-12 -3 9 1.00 2.20
-12 -3 9 3.00 2.10
-11 -3 9 28.30 2.80
-11 -3 9 35.40 3.50
-11 -3 9 27.50 3.10
10 3 -9 45.40 3.40
-10 -3 9 42.20 3.80
-10 -3 9 42.80 3.60
-10 -3 9 39.90 3.20
9 3 -9 19.30 2.20
-9 -3 9 20.00 2.40
-9 -3 9 21.20 2.10
-9 -3 9 19.80 2.60
8 3 -9 166.78 8.70
-8 -3 9 160.48 9.00
-8 -3 9 170.68 8.80
-8 -3 9 160.78 9.20
7 3 -9 136.29 7.20
-7 -3 9 134.49 7.50
-7 -3 9 130.99 7.20
-7 -3 9 136.69 7.70
6 3 -9 4.10 1.10
-6 -3 9 3.90 1.50
-6 -3 9 1.50 1.40
-6 -3 9 1.80 1.20
5 3 -9 166.68 8.10
-5 -3 9 157.18 8.50
-5 -3 9 162.78 8.50
-5 -3 9 150.78 8.30
4 3 -9 330.37 15.30
-4 -3 9 331.07 15.50
-4 -3 9 312.27 15.60
-4 -3 9 286.67 15.60
3 3 -9 80.99 4.30
-3 -3 9 91.59 4.70
-3 -3 9 70.79 4.50
-3 -3 9 75.19 4.60
-2 -3 9 105.39 5.00
-2 -3 9 92.09 5.30
-2 -3 9 88.89 5.10
-2 -3 9 89.19 5.20
1 3 -9 676.23 30.50
-1 -3 9 719.93 30.50
-1 -3 9 547.65 30.60
-1 -3 9 624.84 30.70
0 3 -9 1.70 0.80
0 -3 9 1.40 1.20
0 -3 9 1.90 1.20
0 -3 9 0.90 1.00
-1 3 -9 232.98 10.90
1 -3 9 218.28 11.20
1 -3 9 222.58 11.00
1 -3 9 218.18 11.20
-2 3 -9 42.90 2.80
2 -3 9 42.40 2.70
2 -3 9 41.60 2.90
-3 3 -9 53.99 3.40
-3 3 -9 55.49 3.00
3 -3 9 59.89 3.40
3 -3 9 58.69 3.60
-4 3 -9 94.19 4.50
-4 3 -9 83.79 4.90
-4 3 -9 82.69 4.90
4 -3 9 83.49 4.90
-5 3 -9 5.00 1.30
-5 3 -9 3.70 1.30
-5 3 -9 4.40 0.90
5 -3 9 3.00 1.20
-6 3 -9 14.00 1.80
-6 3 -9 17.30 1.90
-6 3 -9 15.20 1.40
6 -3 9 17.00 1.80
-7 3 -9 2.90 1.30
-7 3 -9 1.40 1.00
-7 3 -9 2.00 1.40
7 -3 9 -0.50 1.10
-8 3 -9 6.10 1.20
-8 3 -9 3.80 1.40
-8 3 -9 3.10 1.30
8 -3 9 4.00 1.30
-9 3 -9 2.00 1.10
-9 3 -9 0.80 1.50
-9 3 -9 1.70 1.40
9 -3 9 -0.10 1.50
-10 3 -9 15.30 2.20
-10 3 -9 15.50 2.20
10 -3 9 14.30 2.20
-11 3 -9 -1.00 1.70
-11 3 -9 0.80 1.70
11 -3 9 -0.30 1.70
-12 3 -9 11.80 2.20
-12 3 -9 10.20 2.20
12 -3 9 12.90 2.40
-13 3 -9 10.00 2.40
-13 3 -9 12.30 2.40
13 -3 9 13.30 2.60
-14 3 -9 2.60 2.20
-14 3 -9 2.80 2.30
14 -3 9 -1.30 2.00
-15 3 -9 2.00 2.40
15 -3 9 0.70 2.20
-16 3 -9 4.90 2.70
16 -3 9 3.80 2.40
-17 3 -9 6.40 2.70
17 -3 9 1.70 2.80
-15 -2 9 68.59 5.40
-15 -2 9 72.89 5.90
-14 -2 9 11.80 2.70
-14 -2 9 13.90 3.00
-13 -2 9 72.79 5.30
-13 -2 9 66.69 5.40
12 2 -9 149.49 8.30
-12 -2 9 131.59 8.30
-12 -2 9 145.99 8.80
11 2 -9 66.49 4.60
-11 -2 9 64.09 4.60
-11 -2 9 64.39 5.00
10 2 -9 10.80 2.00
-10 -2 9 12.50 2.40
-10 -2 9 10.90 1.80
-10 -2 9 9.70 2.10
9 2 -9 44.60 3.40
-9 -2 9 45.20 3.80
-9 -2 9 48.20 3.20
-9 -2 9 46.20 3.50
8 2 -9 58.79 4.10
-8 -2 9 68.49 4.00
-8 -2 9 59.19 4.40
-8 -2 9 64.59 4.20
7 2 -9 98.99 5.70
-7 -2 9 95.49 6.10
-7 -2 9 96.09 5.90
-7 -2 9 112.79 5.70
6 2 -9 36.70 2.60
-6 -2 9 35.90 3.00
-6 -2 9 38.00 2.60
-6 -2 9 31.10 2.60
5 2 -9 17.50 1.70
-5 -2 9 13.80 1.90
-5 -2 9 14.80 1.70
-5 -2 9 18.00 1.90
4 2 -9 13.00 1.50
-4 -2 9 14.50 1.70
-4 -2 9 12.20 1.60
-4 -2 9 12.40 1.60
3 2 -9 -0.60 0.90
-3 -2 9 1.40 1.10
-3 -2 9 0.70 1.10
-3 -2 9 0.30 1.20
-2 -2 9 224.38 11.30
-2 -2 9 226.68 11.00
-2 -2 9 216.28 11.20
-2 -2 9 233.58 11.20
-1 -2 9 0.30 1.10
-1 -2 9 1.10 1.00
-1 -2 9 -0.80 1.00
0 2 -9 47.60 2.70
0 -2 9 45.30 2.70
0 -2 9 45.80 2.90
0 -2 9 43.00 2.70
0 -2 9 43.30 2.90
-1 2 -9 2.40 0.80
1 -2 9 0.40 1.10
1 -2 9 0.20 1.10
1 -2 9 0.20 1.00
-2 2 -9 14.70 1.50
2 -2 9 13.40 1.50
2 -2 9 13.20 1.50
-3 2 -9 378.66 18.70
-3 2 -9 386.56 18.70
-3 2 -9 392.06 18.20
3 -2 9 387.06 18.70
-4 2 -9 0.30 1.10
-4 2 -9 -1.20 1.00
-4 2 -9 1.30 0.60
4 -2 9 0.20 1.00
-5 2 -9 3.00 1.30
-5 2 -9 2.30 0.70
-5 2 -9 2.60 1.20
5 -2 9 2.60 1.20
-6 2 -9 97.79 5.30
-6 2 -9 89.69 5.20
-6 2 -9 95.89 4.70
6 -2 9 84.59 5.20
-7 2 -9 2.30 1.00
-7 2 -9 1.00 1.30
-7 2 -9 0.10 1.30
7 -2 9 -0.20 1.30
-8 2 -9 0.30 1.40
-8 2 -9 0.70 1.50
-8 2 -9 2.30 1.00
8 -2 9 -0.20 1.30
-9 2 -9 0.50 1.40
-9 2 -9 -1.00 1.10
-9 2 -9 1.80 1.50
9 -2 9 -1.80 1.40
-10 2 -9 27.40 2.80
-10 2 -9 28.50 2.80
10 -2 9 28.00 2.80
-11 2 -9 16.70 2.40
-11 2 -9 14.00 2.20
11 -2 9 14.30 2.30
-12 2 -9 0.60 1.90
-12 2 -9 2.40 1.70
12 -2 9 2.40 1.90
-13 2 -9 8.30 2.20
-13 2 -9 7.50 2.30
13 -2 9 7.10 2.20
-14 2 -9 2.30 2.10
-14 2 -9 2.40 2.30
14 -2 9 3.70 2.10
-15 2 -9 0.90 2.40
-15 2 -9 -0.10 2.20
15 -2 9 -2.10 2.20
16 -2 9 3.30 2.50
-17 2 -9 6.50 2.70
17 -2 9 10.90 3.20
-15 -1 9 16.00 3.20
-15 -1 9 1.30 2.10
-14 -1 9 -1.20 1.80
-14 -1 9 2.50 2.50
13 1 -9 88.09 5.90
-13 -1 9 81.99 5.70
-13 -1 9 80.89 6.10
12 1 -9 4.50 2.10
-12 -1 9 5.50 1.90
-12 -1 9 4.30 2.40
11 1 -9 38.10 3.30
-11 -1 9 37.30 3.30
-11 -1 9 34.70 3.60
10 1 -9 16.40 2.40
-10 -1 9 14.40 2.30
-10 -1 9 16.10 1.90
-10 -1 9 14.50 2.10
9 1 -9 10.10 2.10
-9 -1 9 13.00 2.30
-9 -1 9 10.60 2.00
-9 -1 9 13.50 1.70
8 1 -9 67.79 4.30
-8 -1 9 68.29 4.70
-8 -1 9 65.09 4.00
-8 -1 9 60.69 4.20
7 1 -9 72.19 4.50
-7 -1 9 75.39 4.90
-7 -1 9 76.89 4.60
-7 -1 9 79.29 4.40
6 1 -9 45.50 3.00
-6 -1 9 44.80 3.40
-6 -1 9 45.00 2.90
-6 -1 9 40.80 3.10
5 1 -9 455.35 22.20
-5 -1 9 444.16 22.00
-5 -1 9 456.65 22.40
-5 -1 9 479.65 22.20
4 1 -9 464.35 22.00
-4 -1 9 443.26 22.20
-4 -1 9 474.65 22.10
-4 -1 9 443.46 21.90
3 1 -9 19.70 1.70
-3 -1 9 24.60 1.90
-3 -1 9 20.40 1.70
-3 -1 9 18.20 1.90
-2 -1 9 107.79 5.50
-2 -1 9 104.09 5.60
-2 -1 9 100.09 5.50
-2 -1 9 102.99 5.50
-1 -1 9 127.59 6.50
-1 -1 9 132.09 6.60
-1 -1 9 129.39 6.60
-1 -1 9 123.39 6.60
0 -1 9 465.35 23.10
0 -1 9 495.15 23.10
0 -1 9 483.95 22.90
0 -1 9 486.55 23.10
-1 1 -9 3.40 1.00
1 -1 9 4.00 1.20
1 -1 9 2.70 1.10
1 -1 9 2.20 0.90
-2 1 -9 392.26 17.50
-2 1 -9 358.16 17.80
-2 1 -9 371.46 17.90
2 -1 9 355.26 17.90
-3 1 -9 249.18 12.80
-3 1 -9 263.17 12.70
-3 1 -9 268.47 12.20
3 -1 9 252.17 12.80
-4 1 -9 119.89 6.30
-4 1 -9 116.49 6.30
4 -1 9 121.29 6.40
-5 1 -9 9.50 1.50
-5 1 -9 8.60 1.40
5 -1 9 9.50 1.40
-6 1 -9 4.60 1.40
-6 1 -9 4.30 1.20
-6 1 -9 4.50 0.80
6 -1 9 4.30 1.30
-7 1 -9 19.10 2.10
-7 1 -9 20.40 1.40
-7 1 -9 20.00 2.10
7 -1 9 19.90 2.10
-8 1 -9 68.39 4.40
-8 1 -9 66.89 4.40
-8 1 -9 74.19 3.80
-9 1 -9 15.90 2.10
-9 1 -9 14.60 2.10
9 -1 9 15.30 2.10
-10 1 -9 19.60 2.30
-10 1 -9 19.20 2.40
10 -1 9 18.90 2.40
-11 1 -9 5.30 1.70
-11 1 -9 1.40 1.70
11 -1 9 7.00 1.90
-12 1 -9 0.20 1.80
-12 1 -9 -0.40 1.60
12 -1 9 0.80 1.70
-13 1 -9 30.60 3.20
-13 1 -9 26.00 3.20
13 -1 9 28.30 3.30
-14 1 -9 13.60 2.60
-14 1 -9 16.10 2.80
14 -1 9 11.80 2.60
-15 1 -9 0.60 2.20
-15 1 -9 -1.00 2.30
15 -1 9 0.00 2.10
-16 1 -9 -0.10 2.30
16 -1 9 0.50 2.30
-17 1 -9 1.40 2.60
17 -1 9 2.00 2.70
-15 0 9 36.10 4.10
-15 0 9 25.40 3.30
14 0 -9 13.40 3.10
-14 0 9 20.20 2.80
-14 0 9 14.00 3.10
13 0 -9 120.69 7.40
-13 0 9 111.19 7.00
-13 0 9 114.09 7.60
12 0 -9 74.09 5.30
-12 0 9 73.49 5.00
-12 0 9 79.49 5.70
11 0 -9 0.60 2.00
-11 0 9 -0.90 1.90
10 0 -9 1.40 1.60
-10 0 9 5.20 2.00
-10 0 9 3.40 1.50
9 0 -9 131.69 7.60
-9 0 9 147.89 7.10
-9 0 9 119.69 7.30
-9 0 9 128.49 7.80
8 0 -9 66.29 4.60
-8 0 9 75.29 4.60
-8 0 9 78.99 4.40
-8 0 9 77.59 5.10
7 0 -9 44.50 3.30
-7 0 9 43.10 3.20
-7 0 9 44.40 3.50
-7 0 9 49.50 2.90
6 0 -9 43.30 3.00
-6 0 9 43.30 2.70
-6 0 9 40.40 3.10
-6 0 9 40.00 2.90
5 0 -9 111.59 6.20
-5 0 9 113.59 6.10
-5 0 9 116.79 6.00
-5 0 9 114.19 6.40
4 0 -9 69.09 4.20
-4 0 9 69.29 4.30
-4 0 9 67.69 3.90
-4 0 9 77.39 4.10
3 0 -9 36.30 2.40
-3 0 9 36.10 2.60
-3 0 9 33.90 2.20
-3 0 9 34.20 2.40
-2 0 9 120.09 5.90
-2 0 9 114.49 6.00
-2 0 9 105.89 5.90
-2 0 9 110.09 5.80
-1 0 9 -1.10 0.90
-1 0 9 0.00 0.90
-1 0 9 1.00 1.00
-1 0 9 1.30 1.00
0 0 9 23.60 1.60
0 0 9 23.70 1.80
0 0 9 19.00 1.70
0 0 9 21.20 1.80
-1 0 -9 191.28 9.80
-1 0 -9 193.48 9.90
1 0 9 203.28 10.00
1 0 9 212.48 9.70
-2 0 -9 234.98 12.20
-2 0 -9 258.07 12.40
2 0 9 249.48 12.40
2 0 9 262.37 12.00
-3 0 -9 21.60 1.80
-3 0 -9 21.40 1.80
3 0 9 22.20 1.80
-4 0 -9 84.19 4.60
-4 0 -9 79.59 4.60
4 0 9 82.59 4.60
-5 0 -9 287.47 14.30
-5 0 -9 271.37 14.10
5 0 9 304.77 14.30
-6 0 -9 47.40 3.30
-6 0 -9 51.09 3.30
6 0 9 45.10 3.20
-7 0 -9 55.09 3.70
-7 0 -9 54.79 3.70
-7 0 -9 58.69 2.90
7 0 9 51.69 3.60
-8 0 -9 9.70 1.80
-8 0 -9 12.90 1.80
-8 0 -9 13.90 1.20
8 0 9 8.30 1.70
-9 0 -9 30.10 2.80
-9 0 -9 32.60 2.80
9 0 9 27.00 2.60
-10 0 -9 26.30 2.80
-10 0 -9 32.50 2.90
10 0 9 30.80 2.90
-11 0 -9 13.30 2.10
-11 0 -9 13.90 2.20
11 0 9 11.00 2.00
-12 0 -9 4.80 1.80
-12 0 -9 5.60 2.00
12 0 9 0.40 1.60
-13 0 -9 4.10 2.20
-13 0 -9 3.10 2.00
13 0 9 6.60 2.00
-14 0 -9 8.60 2.30
-14 0 -9 6.20 2.40
14 0 9 8.80 2.30
-15 0 -9 -0.50 2.00
-15 0 -9 -0.60 2.10
15 0 9 -0.60 2.00
-16 0 -9 3.00 2.40
-16 0 -9 2.00 2.30
16 0 9 2.20 2.30
-17 0 -9 -3.00 2.50
17 0 9 -0.50 2.40
15 -1 -9 6.90 2.80
-15 1 9 19.20 3.20
-15 1 9 5.30 2.30
14 -1 -9 42.10 4.00
-14 1 9 34.80 4.10
-14 1 9 39.10 3.60
13 -1 -9 28.70 3.50
-13 1 9 33.10 3.10
-13 1 9 29.60 3.60
12 -1 -9 32.50 3.40
-12 1 9 39.50 3.30
-12 1 9 36.80 3.80
11 -1 -9 99.19 6.30
-11 1 9 96.29 6.50
-11 1 9 98.09 6.00
10 -1 -9 60.69 4.40
-10 1 9 61.59 4.10
-10 1 9 55.59 4.50
9 -1 -9 9.10 1.90
-9 1 9 9.70 1.70
-9 1 9 10.70 2.20
8 -1 -9 24.10 2.50
-8 1 9 26.80 2.80
-8 1 9 24.40 2.30
-8 1 9 29.80 2.10
7 -1 -9 1.20 1.30
-7 1 9 -1.60 1.40
-7 1 9 -0.20 0.90
6 -1 -9 492.15 24.40
-6 1 9 508.65 24.60
-6 1 9 501.55 24.10
-6 1 9 502.75 23.90
5 -1 -9 297.87 15.20
-5 1 9 308.17 15.00
-5 1 9 306.77 14.70
-5 1 9 311.17 15.40
4 -1 -9 192.28 9.50
-4 1 9 189.98 9.20
-4 1 9 176.78 9.00
-4 1 9 178.18 9.50
3 -1 -9 0.50 1.10
-3 1 9 -1.10 1.10
-3 1 9 0.30 0.80
-3 1 9 0.10 1.00
-2 1 9 233.48 11.40
-2 1 9 220.58 11.40
-2 1 9 216.98 11.20
-2 1 9 251.27 11.30
-1 1 9 257.77 11.90
-1 1 9 228.68 11.60
-1 1 9 228.08 11.60
-1 1 9 238.98 11.60
0 -1 -9 64.29 3.50
0 1 9 67.39 3.50
0 1 9 62.39 3.50
0 1 9 61.29 3.70
-1 -1 -9 564.34 26.50
-1 -1 -9 565.84 26.60
1 1 9 558.54 26.40
1 1 9 547.15 26.70
-2 -1 -9 479.95 22.20
-2 -1 -9 455.25 22.30
2 1 9 445.56 22.40
2 1 9 480.05 21.90
-3 -1 -9 -0.60 1.00
-3 -1 -9 -0.20 0.90
3 1 9 0.20 1.10
-4 -1 -9 60.59 3.70
-4 -1 -9 57.39 3.50
4 1 9 60.69 3.70
-5 -1 -9 12.00 1.60
-5 -1 -9 11.80 1.70
5 1 9 8.80 1.50
-6 -1 -9 137.79 7.20
-6 -1 -9 132.69 7.30
6 1 9 131.89 7.20
-7 -1 -9 2.40 1.30
-7 -1 -9 1.40 1.30
7 1 9 1.60 1.30
7 1 9 2.60 0.60
-8 -1 -9 9.80 1.80
8 1 9 11.50 1.00
8 1 9 11.30 1.70
-9 -1 -9 28.30 2.70
-9 -1 -9 27.50 2.70
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-4 3 9 299.47 15.70
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2 -3 -9 443.16 22.50
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8 -9 10 43.90 3.60
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8 8 -10 1.30 1.60
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1 -8 10 553.84 28.70
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8 -7 10 573.34 28.60
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-2 0 -34 10.60 3.30
2 0 34 17.00 3.50
-3 0 -34 6.30 2.80
3 0 34 7.90 3.10
4 0 34 -1.40 2.70
1 1 34 6.30 3.30
2 1 34 2.70 2.90
-3 -1 -34 9.70 2.90
3 1 34 -2.10 2.70
-4 -1 -34 -1.50 2.40
4 1 34 6.70 3.20
2 2 34 1.50 3.00
3 2 34 0.30 2.90
4 2 34 -1.80 2.90
2 3 34 -0.50 2.90
3 3 34 2.00 2.90
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 55350
_shelx_res_file
;
TITL GUZEI02GOOD_A.RES IN P-1
guzei02good.res
created by SHELXL-2019/2 at 13:11:12 on 18-Jun-2024
REM OLD TITL GUZEI02 IN P-1
REM SHELXT SOLUTION IN P-1
REM R1 0.105, RWEAK 0.003, ALPHA 0.052, ORIENTATION AS INPUT
REM FORMULA FOUND BY SHELXT: ZR4 N46 C125
REM FCF_FILTER (MSL, UW-MADISON) INSERTED 49 OMIT INSTRUCTIONS
REM FOR OUTLIER REFLECTIONS WITH THE CUTOFF VALUE OF 4.48965.
REM
REM
REM
REM The weighting scheme has been updated.
CELL 0.71073 13.9631 16.7619 27.3054 86.902 81.154 89.969
ZERR 4 0.0005 0.0006 0.0009 0.001 0.001 0.001
LATT 1
SFAC C H Cl N Zr
UNIT 228.37 253.89 3.05 112 8
DFIX 1.7602 0.01 Cl3 C26S Cl4 C26S
RIGU 0.002 0.002 C17S C18S C13S
DFIX 2.9338 0.02 Cl3 Cl4
SIMU 0.02 0.04 2 C17S C18S C13S
EADP C20S C19S C24S C23S C21S C22S
RIGU 0.004 0.004 C9S C10S C11S C12S C7S C8S
SADI 0.01 N10 H10 N27 H27 N10A H10b N27A H27A
SUMP 0 0 -1 2 1 3 1 4
L.S. 8
PLAN 12
SIZE 0.2 0.3 0.4
TEMP -173.15
HTAB N10 N5
HTAB N10A N5A
HTAB N27 N22
HTAB N27A N22A
RTAB ang1 Zr1 Zr2 N27
RTAB ang2 Zr2 Zr1 N10
RTAB ang3 Zr1A Zr2A N27A
RTAB ang4 Zr2A Zr1A N10A
CONF
FREE Zr1 C15
BOND $H
LIST 4
MORE -1
fmap 2
acta
OMIT -1 8 1
OMIT 0 -3 4
OMIT 0 -1 1
OMIT 0 0 2
OMIT 0 1 0
OMIT 0 1 1
OMIT 1 0 0
OMIT 1 14 19
OMIT 3 7 6
REM
REM
REM
WGHT 0.051500 3.661100
FVAR 0.18694 0.64290 0.40600 0.23689
ZR1 5 0.612683 0.301186 0.473714 11.00000 0.01761 0.01427 =
0.01456 -0.00102 -0.00293 -0.00046
ZR2 5 0.344601 0.201790 0.423878 11.00000 0.01791 0.01568 =
0.01906 0.00110 -0.00321 -0.00183
N1 4 0.628545 0.220726 0.583197 11.00000 0.02375 0.01953 =
0.01895 0.00000 -0.00303 0.00194
N2 4 0.603910 0.207461 0.538659 11.00000 0.01988 0.01971 =
0.01791 0.00048 -0.00295 -0.00032
N3 4 0.584105 0.130762 0.534942 11.00000 0.02709 0.02040 =
0.02261 0.00257 -0.00475 -0.00372
N4 4 0.596435 0.092407 0.577343 11.00000 0.03060 0.02034 =
0.02336 0.00319 -0.00595 -0.00328
N5 4 0.800753 0.310343 0.386299 11.00000 0.02276 0.02519 =
0.01991 -0.00038 -0.00100 -0.00133
N6 4 0.703853 0.315971 0.394577 11.00000 0.02093 0.02214 =
0.01712 -0.00200 -0.00373 -0.00064
N7 4 0.667789 0.303154 0.353208 11.00000 0.02522 0.03106 =
0.01661 -0.00239 -0.00446 0.00031
N8 4 0.740338 0.288800 0.317951 11.00000 0.02530 0.03839 =
0.01989 -0.00549 -0.00089 0.00358
N9 4 0.637924 0.414257 0.485424 11.00000 0.02382 0.01686 =
0.02296 -0.00243 -0.00518 -0.00041
N10 4 0.776808 0.274288 0.486239 11.00000 0.02202 0.02057 =
0.01762 -0.00063 -0.00323 -0.00176
H10 2 0.803062 0.291780 0.457641 11.00000 -1.20000
N11 4 0.413334 0.311606 0.559667 11.00000 0.02092 0.02434 =
0.01927 -0.00327 -0.00093 0.00121
N12 4 0.449305 0.289821 0.514535 11.00000 0.02142 0.01912 =
0.01771 -0.00049 -0.00335 0.00171
N13 4 0.382271 0.251171 0.496066 11.00000 0.02486 0.01954 =
0.01933 0.00124 -0.00122 -0.00099
N14 4 0.300439 0.247276 0.528182 11.00000 0.02306 0.02335 =
0.02193 0.00084 -0.00176 -0.00243
N15 4 0.520877 0.424560 0.397438 11.00000 0.02013 0.01596 =
0.01850 0.00081 -0.00192 0.00045
N16 4 0.507470 0.351380 0.418998 11.00000 0.01937 0.01505 =
0.01729 0.00092 -0.00191 -0.00016
N17 4 0.439922 0.313754 0.399639 11.00000 0.01885 0.01592 =
0.01857 0.00206 -0.00325 -0.00060
N18 4 0.408241 0.360856 0.365034 11.00000 0.02130 0.01823 =
0.01724 0.00239 -0.00281 0.00016
N19 4 0.656458 0.141799 0.415106 11.00000 0.02306 0.01965 =
0.02016 -0.00278 -0.00571 0.00261
N20 4 0.580986 0.185821 0.432141 11.00000 0.02133 0.01858 =
0.01798 0.00015 -0.00479 0.00099
N21 4 0.500448 0.152486 0.422430 11.00000 0.02197 0.01584 =
0.01838 -0.00098 -0.00335 -0.00226
N22 4 0.522198 0.085415 0.398929 11.00000 0.02441 0.01528 =
0.02129 -0.00230 -0.00407 0.00025
N23 4 0.211052 0.283318 0.428899 11.00000 0.02113 0.01990 =
0.02263 0.00086 -0.00477 -0.00240
N24 4 0.185277 0.208879 0.447457 11.00000 0.02282 0.02057 =
0.02605 0.00121 -0.00431 -0.00400
N25 4 0.093976 0.205830 0.467390 11.00000 0.02307 0.02751 =
0.03356 0.00100 0.00041 -0.00237
N26 4 0.057179 0.278499 0.462265 11.00000 0.02258 0.02840 =
0.03700 -0.00086 0.00173 -0.00086
N27 4 0.323910 0.070807 0.456077 11.00000 0.02150 0.01833 =
0.02304 0.00117 -0.00362 -0.00186
H27 2 0.367046 0.044724 0.438829 11.00000 -1.20000
N28 4 0.367398 0.180381 0.352606 11.00000 0.02667 0.01793 =
0.02356 0.00041 -0.00578 -0.00200
C1 1 0.623072 0.148303 0.606116 11.00000 0.01905 0.02066 =
0.02099 0.00183 -0.00167 0.00206
C2 1 0.644765 0.131442 0.656603 11.00000 0.02664 0.02508 =
0.02070 0.00022 -0.00121 0.00548
C3 1 0.687788 0.189723 0.680247 11.00000 0.03886 0.02699 =
0.02280 -0.00125 -0.00619 0.00721
AFIX 43
H3 2 0.703395 0.240413 0.663675 11.00000 -1.20000
AFIX 0
C4 1 0.708180 0.174439 0.727972 11.00000 0.05006 0.03755 =
0.02407 -0.01123 -0.01092 0.01394
AFIX 43
H4 2 0.737349 0.214607 0.744162 11.00000 -1.20000
AFIX 0
C5 1 0.685814 0.100328 0.751919 11.00000 0.05246 0.04861 =
0.01719 0.00126 -0.00495 0.01878
AFIX 43
H5 2 0.699961 0.089655 0.784565 11.00000 -1.20000
AFIX 0
C6 1 0.643272 0.042147 0.728719 11.00000 0.04909 0.03772 =
0.02661 0.00928 -0.00178 0.01011
AFIX 43
H6 2 0.628119 -0.008528 0.745401 11.00000 -1.20000
AFIX 0
C7 1 0.622361 0.057095 0.681050 11.00000 0.03432 0.02872 =
0.02459 0.00536 -0.00134 0.00179
AFIX 43
H7 2 0.592866 0.016792 0.665115 11.00000 -1.20000
AFIX 0
C8 1 0.821136 0.292563 0.339081 11.00000 0.02669 0.02707 =
0.01678 -0.00062 -0.00300 0.00018
C9 1 0.918722 0.276168 0.314231 11.00000 0.02861 0.03095 =
0.01934 0.00005 -0.00161 0.00468
C10 1 0.932006 0.229430 0.273149 11.00000 0.03034 0.06244 =
0.02597 -0.01145 -0.00551 0.00499
AFIX 43
H10A 2 0.877308 0.209749 0.260602 11.00000 -1.20000
AFIX 0
C11 1 1.024259 0.211537 0.250551 11.00000 0.03899 0.07742 =
0.02531 -0.01892 -0.00402 0.01576
AFIX 43
H11 2 1.032876 0.179091 0.222761 11.00000 -1.20000
AFIX 0
C12 1 1.103826 0.240645 0.268226 11.00000 0.03084 0.06760 =
0.02444 -0.00336 -0.00029 0.01328
AFIX 43
H12 2 1.167278 0.228665 0.252458 11.00000 -1.20000
AFIX 0
C13 1 1.091331 0.287365 0.308973 11.00000 0.03006 0.05045 =
0.02961 0.00005 -0.00471 0.00266
AFIX 43
H13 2 1.146295 0.307683 0.320991 11.00000 -1.20000
AFIX 0
C14 1 0.999370 0.304529 0.332191 11.00000 0.03245 0.03170 =
0.02647 -0.00105 -0.00462 0.00017
AFIX 43
H14 2 0.991163 0.335800 0.360515 11.00000 -1.20000
AFIX 0
C15 1 0.611383 0.420621 0.539009 11.00000 0.02730 0.02224 =
0.02733 -0.00668 -0.00546 0.00088
AFIX 137
H15A 2 0.556837 0.457340 0.545566 11.00000 -1.50000
H15B 2 0.666914 0.440987 0.552688 11.00000 -1.50000
H15C 2 0.592614 0.367799 0.554675 11.00000 -1.50000
AFIX 0
C16 1 0.671356 0.489380 0.459702 11.00000 0.03981 0.02152 =
0.03738 0.00308 -0.01436 -0.00853
AFIX 137
H16A 2 0.688532 0.481604 0.424122 11.00000 -1.50000
H16B 2 0.728414 0.508270 0.472702 11.00000 -1.50000
H16C 2 0.619724 0.529058 0.464893 11.00000 -1.50000
AFIX 0
C17 1 0.810050 0.190551 0.491068 11.00000 0.02180 0.02292 =
0.02877 -0.00410 -0.00760 0.00358
AFIX 137
H17A 2 0.784073 0.167261 0.524132 11.00000 -1.50000
H17B 2 0.881037 0.189648 0.486494 11.00000 -1.50000
H17C 2 0.787000 0.159430 0.465770 11.00000 -1.50000
AFIX 0
C18 1 0.814197 0.320868 0.523587 11.00000 0.02207 0.02466 =
0.02303 -0.00394 -0.00522 -0.00104
AFIX 137
H18A 2 0.807665 0.378037 0.515320 11.00000 -1.50000
H18B 2 0.882684 0.308321 0.523833 11.00000 -1.50000
H18C 2 0.777100 0.307216 0.556439 11.00000 -1.50000
AFIX 0
C19 1 0.321307 0.285181 0.567069 11.00000 0.02315 0.01987 =
0.02305 -0.00166 -0.00193 0.00111
C20 1 0.249256 0.296846 0.611577 11.00000 0.02423 0.02559 =
0.02986 -0.00368 0.00356 0.00457
C21 1 0.275849 0.331390 0.652434 11.00000 0.03901 0.05046 =
0.04163 -0.02125 0.01159 -0.01328
AFIX 43
H21 2 0.340865 0.348642 0.651736 11.00000 -1.20000
AFIX 0
C22 1 0.207805 0.340923 0.694455 11.00000 0.05923 0.06402 =
0.04616 -0.03099 0.01608 -0.01375
AFIX 43
H22 2 0.226500 0.364496 0.722445 11.00000 -1.20000
AFIX 0
C23 1 0.114163 0.316540 0.695680 11.00000 0.04728 0.04833 =
0.05536 -0.01591 0.02615 0.00074
AFIX 43
H23 2 0.067624 0.323399 0.724376 11.00000 -1.20000
AFIX 0
C24 1 0.087320 0.281829 0.655003 11.00000 0.02218 0.05613 =
0.05630 -0.00072 0.00819 0.00236
AFIX 43
H24 2 0.022110 0.264904 0.655945 11.00000 -1.20000
AFIX 0
C25 1 0.154090 0.271450 0.613022 11.00000 0.02990 0.04397 =
0.03730 -0.00329 -0.00005 0.00113
AFIX 43
H25 2 0.135124 0.247138 0.585340 11.00000 -1.20000
AFIX 0
C26 1 0.458569 0.428658 0.364553 11.00000 0.02004 0.01802 =
0.01626 -0.00037 0.00008 0.00153
C27 1 0.443578 0.499319 0.332805 11.00000 0.01810 0.02052 =
0.01833 0.00157 -0.00045 0.00198
C28 1 0.390018 0.492134 0.294100 11.00000 0.02207 0.02185 =
0.02236 0.00008 -0.00263 -0.00063
AFIX 43
H28 2 0.364471 0.441574 0.288319 11.00000 -1.20000
AFIX 0
C29 1 0.374078 0.558388 0.264182 11.00000 0.02468 0.02918 =
0.02324 0.00214 -0.00442 0.00206
AFIX 43
H29 2 0.337534 0.553296 0.237888 11.00000 -1.20000
AFIX 0
C30 1 0.411160 0.632087 0.272401 11.00000 0.03044 0.02452 =
0.02472 0.00665 -0.00030 0.00592
AFIX 43
H30 2 0.400530 0.677472 0.251598 11.00000 -1.20000
AFIX 0
C31 1 0.463864 0.639779 0.310999 11.00000 0.03310 0.01677 =
0.02731 0.00022 -0.00169 -0.00146
AFIX 43
H31 2 0.488549 0.690593 0.316902 11.00000 -1.20000
AFIX 0
C32 1 0.480540 0.573680 0.340886 11.00000 0.02319 0.02205 =
0.01959 -0.00052 -0.00121 -0.00185
AFIX 43
H32 2 0.517370 0.579034 0.367040 11.00000 -1.20000
AFIX 0
C33 1 0.618342 0.080620 0.394959 11.00000 0.02252 0.01701 =
0.01600 0.00021 -0.00446 0.00045
C34 1 0.674605 0.016609 0.369598 11.00000 0.02698 0.02150 =
0.01999 -0.00257 -0.00666 0.00608
C35 1 0.774279 0.021680 0.358804 11.00000 0.02804 0.04043 =
0.05579 -0.02709 -0.01427 0.00685
AFIX 43
H35 2 0.807664 0.066366 0.368220 11.00000 -1.20000
AFIX 0
C36 1 0.825424 -0.039042 0.334071 11.00000 0.03023 0.06371 =
0.08181 -0.04303 -0.01681 0.01793
AFIX 43
H36 2 0.894143 -0.036073 0.327002 11.00000 -1.20000
AFIX 0
C37 1 0.777761 -0.103322 0.319721 11.00000 0.04581 0.04384 =
0.06859 -0.03288 -0.02234 0.02061
AFIX 43
H37 2 0.813340 -0.144104 0.302299 11.00000 -1.20000
AFIX 0
C38 1 0.678919 -0.108551 0.330555 11.00000 0.04528 0.02546 =
0.04664 -0.01436 -0.01425 0.00596
AFIX 43
H38 2 0.645919 -0.153221 0.320852 11.00000 -1.20000
AFIX 0
C39 1 0.626875 -0.048902 0.355624 11.00000 0.03274 0.02350 =
0.03279 -0.00590 -0.00715 0.00348
AFIX 43
H39 2 0.558279 -0.052895 0.363264 11.00000 -1.20000
AFIX 0
C40 1 0.129776 0.325729 0.438557 11.00000 0.02103 0.02557 =
0.02108 -0.00437 -0.00279 -0.00035
C41 1 0.117643 0.410338 0.424463 11.00000 0.02459 0.02529 =
0.02130 -0.00457 -0.00570 0.00093
C42 1 0.030130 0.448295 0.439416 11.00000 0.02886 0.03325 =
0.03787 -0.00279 0.00359 0.00453
AFIX 43
H42 2 -0.021270 0.419545 0.459662 11.00000 -1.20000
AFIX 0
C43 1 0.017422 0.527241 0.425094 11.00000 0.03335 0.03630 =
0.04510 -0.00800 -0.00232 0.01350
AFIX 43
H43 2 -0.042829 0.552410 0.435179 11.00000 -1.20000
AFIX 0
C44 1 0.091807 0.569699 0.396220 11.00000 0.04293 0.02405 =
0.02951 -0.00593 -0.01227 0.00636
AFIX 43
H44 2 0.083071 0.624206 0.386593 11.00000 -1.20000
AFIX 0
C45 1 0.179319 0.532851 0.381242 11.00000 0.03187 0.02631 =
0.02882 -0.00079 -0.00972 -0.00091
AFIX 43
H45 2 0.230731 0.562235 0.361440 11.00000 -1.20000
AFIX 0
C46 1 0.192216 0.453575 0.394956 11.00000 0.02157 0.02844 =
0.02638 -0.00155 -0.00496 0.00161
AFIX 43
H46 2 0.252195 0.428424 0.384222 11.00000 -1.20000
AFIX 0
C47 1 0.229427 0.032702 0.452501 11.00000 0.02574 0.02021 =
0.05563 0.00725 -0.00940 -0.00521
AFIX 137
H47A 2 0.177429 0.059708 0.473496 11.00000 -1.50000
H47B 2 0.230662 -0.023785 0.463684 11.00000 -1.50000
H47C 2 0.217838 0.037037 0.417962 11.00000 -1.50000
AFIX 0
C48 1 0.345643 0.056849 0.507355 11.00000 0.04836 0.02248 =
0.02214 0.00446 -0.00694 -0.00216
AFIX 137
H48A 2 0.410200 0.078238 0.509243 11.00000 -1.50000
H48B 2 0.343922 -0.000647 0.516161 11.00000 -1.50000
H48C 2 0.297158 0.083740 0.530521 11.00000 -1.50000
AFIX 0
C49 1 0.281442 0.155622 0.332990 11.00000 0.03207 0.05155 =
0.04138 -0.02048 -0.01294 0.00229
AFIX 137
H49A 2 0.291653 0.102347 0.320083 11.00000 -1.50000
H49B 2 0.269383 0.193745 0.306165 11.00000 -1.50000
H49C 2 0.225463 0.154119 0.359524 11.00000 -1.50000
AFIX 0
C50 1 0.451231 0.189861 0.313337 11.00000 0.03647 0.03118 =
0.02379 -0.00014 0.00029 -0.00660
AFIX 137
H50A 2 0.436490 0.229191 0.287723 11.00000 -1.50000
H50B 2 0.466121 0.138440 0.298565 11.00000 -1.50000
H50C 2 0.507229 0.208300 0.327420 11.00000 -1.50000
AFIX 0
ZR1A 5 0.379567 0.703138 0.042529 11.00000 0.01933 0.01475 =
0.01675 -0.00006 -0.00290 -0.00050
ZR2A 5 0.649659 0.803610 0.091924 11.00000 0.01831 0.01878 =
0.02023 -0.00063 -0.00181 -0.00096
N1A 4 0.361498 0.777761 -0.066730 11.00000 0.02304 0.02081 =
0.02227 -0.00132 -0.00280 -0.00060
N2A 4 0.386502 0.794734 -0.023063 11.00000 0.02299 0.01930 =
0.02277 -0.00007 -0.00335 -0.00082
N3A 4 0.413425 0.870494 -0.022914 11.00000 0.03101 0.02094 =
0.01898 0.00241 -0.00326 -0.00327
N4A 4 0.405420 0.904409 -0.067260 11.00000 0.03410 0.02159 =
0.02018 0.00250 -0.00496 -0.00233
N5A 4 0.205309 0.640398 0.127473 11.00000 0.02508 0.02420 =
0.02075 -0.00133 -0.00208 -0.00116
N6A 4 0.286768 0.685260 0.119912 11.00000 0.02387 0.02128 =
0.01947 -0.00076 -0.00375 -0.00063
N7A 4 0.311144 0.704966 0.162797 11.00000 0.02693 0.02903 =
0.01987 -0.00003 -0.00528 -0.00356
N8A 4 0.246473 0.673070 0.199045 11.00000 0.02748 0.02753 =
0.02028 0.00057 -0.00355 -0.00155
N9A 4 0.362791 0.591048 0.024983 11.00000 0.02612 0.02125 =
0.03599 -0.00479 -0.01016 0.00166
N10A 4 0.213640 0.727815 0.032202 11.00000 0.02429 0.02568 =
0.01827 0.00339 -0.00254 -0.00040
H10B 2 0.187388 0.711853 0.061104 11.00000 -1.20000
N11A 4 0.473352 0.582757 0.120847 11.00000 0.02477 0.01937 =
0.02441 0.00289 -0.00405 0.00022
N12A 4 0.484193 0.655604 0.099104 11.00000 0.02208 0.01716 =
0.02264 0.00113 -0.00344 -0.00001
N13A 4 0.551034 0.695003 0.117878 11.00000 0.02146 0.02056 =
0.01887 0.00242 -0.00297 0.00143
N14A 4 0.585268 0.648840 0.152509 11.00000 0.02256 0.02025 =
0.02210 0.00343 -0.00342 0.00180
N15A 4 0.571376 0.686221 -0.040406 11.00000 0.02610 0.02214 =
0.02061 -0.00180 -0.00226 0.00041
N16A 4 0.542490 0.716138 0.003361 11.00000 0.02423 0.01926 =
0.01808 -0.00099 -0.00203 0.00077
N17A 4 0.616835 0.749464 0.019174 11.00000 0.02348 0.02244 =
0.02052 -0.00040 -0.00007 -0.00133
N18A 4 0.696541 0.741540 -0.013825 11.00000 0.02528 0.02403 =
0.02100 -0.00061 -0.00045 -0.00152
N19A 4 0.340770 0.869921 0.093981 11.00000 0.02334 0.02147 =
0.01995 -0.00108 -0.00339 0.00404
N20A 4 0.413667 0.820360 0.082550 11.00000 0.02058 0.01967 =
0.01912 -0.00005 -0.00314 0.00094
N21A 4 0.495188 0.853535 0.090936 11.00000 0.02373 0.01616 =
0.01844 -0.00103 -0.00129 -0.00113
N22A 4 0.476456 0.925704 0.108155 11.00000 0.02469 0.01623 =
0.02215 -0.00043 -0.00132 -0.00029
N23A 4 0.777776 0.717507 0.083836 11.00000 0.02181 0.02730 =
0.02170 -0.00240 -0.00465 0.00022
N24A 4 0.807385 0.792067 0.067100 11.00000 0.02298 0.02723 =
0.02553 -0.00095 -0.00369 -0.00249
N25A 4 0.896722 0.791834 0.044357 11.00000 0.02188 0.03983 =
0.03613 -0.00027 0.00283 -0.00112
N26A 4 0.928122 0.716820 0.045615 11.00000 0.02644 0.03796 =
0.03981 -0.00206 0.00095 0.00348
N27A 4 0.675407 0.930164 0.053859 11.00000 0.02538 0.02096 =
0.02513 -0.00091 0.00177 -0.00279
H27A 2 0.630977 0.960411 0.066971 11.00000 -1.20000
N28A 4 0.637702 0.828443 0.163007 11.00000 0.03507 0.02595 =
0.02220 -0.00079 -0.00090 -0.00139
C1A 1 0.374093 0.846997 -0.093187 11.00000 0.01930 0.02077 =
0.01982 -0.00015 -0.00063 0.00079
C21A 1 0.519005 0.435687 0.175679 11.00000 0.03338 0.02540 =
0.03229 0.00311 -0.01064 -0.00029
AFIX 43
H21A 2 0.482113 0.430854 0.149499 11.00000 -1.20000
AFIX 0
C2A 1 0.354841 0.858625 -0.144601 11.00000 0.02468 0.02911 =
0.01854 -0.00286 -0.00088 0.00166
C3A 1 0.318957 0.795617 -0.167501 11.00000 0.03260 0.03174 =
0.02690 -0.00563 -0.00509 0.00149
AFIX 43
H3A 2 0.306680 0.745332 -0.149869 11.00000 -1.20000
AFIX 0
C4A 1 0.300994 0.805637 -0.215802 11.00000 0.04032 0.04534 =
0.02714 -0.01487 -0.00795 0.00429
AFIX 43
H4A 2 0.275770 0.762408 -0.231124 11.00000 -1.20000
AFIX 0
C5A 1 0.319506 0.877994 -0.241789 11.00000 0.04547 0.06126 =
0.01954 -0.00622 -0.00662 0.00903
AFIX 43
H5A 2 0.307811 0.884380 -0.275138 11.00000 -1.20000
AFIX 0
C6A 1 0.354950 0.941217 -0.219598 11.00000 0.05243 0.04455 =
0.02329 0.00607 -0.00343 0.00253
AFIX 43
H6A 2 0.367136 0.991202 -0.237602 11.00000 -1.20000
AFIX 0
C7A 1 0.372986 0.932084 -0.170829 11.00000 0.03849 0.03245 =
0.02214 0.00059 -0.00402 -0.00225
AFIX 43
H7A 2 0.397509 0.975675 -0.155544 11.00000 -1.20000
AFIX 0
C8A 1 0.182679 0.633517 0.176705 11.00000 0.02613 0.01952 =
0.01884 -0.00091 -0.00247 0.00260
C9A 1 0.100723 0.586783 0.204182 11.00000 0.02764 0.02043 =
0.02054 -0.00351 0.00040 -0.00034
C10A 1 0.102369 0.559218 0.252921 11.00000 0.02948 0.02904 =
0.02224 -0.00224 -0.00203 -0.00197
AFIX 43
H10C 2 0.155284 0.572952 0.268998 11.00000 -1.20000
AFIX 0
C11A 1 0.027673 0.511926 0.278315 11.00000 0.03866 0.02906 =
0.02214 -0.00107 0.00122 -0.00297
AFIX 43
H11A 2 0.029839 0.492910 0.311535 11.00000 -1.20000
AFIX 0
C12A 1 -0.049885 0.492403 0.255414 11.00000 0.03744 0.03144 =
0.03071 -0.00460 0.00414 -0.01071
AFIX 43
H12A 2 -0.100673 0.459258 0.272646 11.00000 -1.20000
AFIX 0
C13A 1 -0.053564 0.521010 0.207583 11.00000 0.03366 0.04098 =
0.03451 -0.00743 -0.00478 -0.01099
AFIX 43
H13A 2 -0.107957 0.508779 0.192213 11.00000 -1.20000
AFIX 0
C14A 1 0.021659 0.567666 0.181556 11.00000 0.03737 0.03444 =
0.02216 -0.00105 -0.00675 -0.00812
AFIX 43
H14A 2 0.019086 0.586488 0.148340 11.00000 -1.20000
AFIX 0
C15A 1 0.334932 0.515826 0.052168 11.00000 0.03333 0.01943 =
0.04087 -0.00260 -0.00819 -0.00088
AFIX 137
H15D 2 0.387914 0.477565 0.045879 11.00000 -1.50000
H15E 2 0.276807 0.494639 0.041229 11.00000 -1.50000
H15F 2 0.321248 0.524436 0.087771 11.00000 -1.50000
AFIX 0
C16A 1 0.382552 0.580510 -0.028580 11.00000 0.03270 0.02739 =
0.03966 0.00085 -0.01046 -0.00440
AFIX 137
H16D 2 0.397973 0.632451 -0.046268 11.00000 -1.50000
H16E 2 0.325264 0.557511 -0.039371 11.00000 -1.50000
H16F 2 0.437627 0.544526 -0.035899 11.00000 -1.50000
AFIX 0
C17A 1 0.179001 0.811143 0.026032 11.00000 0.02646 0.02975 =
0.03436 -0.00841 -0.01063 0.00694
AFIX 137
H17D 2 0.203433 0.844212 0.050009 11.00000 -1.50000
H17E 2 0.107975 0.811461 0.031756 11.00000 -1.50000
H17F 2 0.202769 0.832661 -0.007734 11.00000 -1.50000
AFIX 0
C18A 1 0.177118 0.679132 -0.004697 11.00000 0.02285 0.02500 =
0.03395 -0.00297 -0.00625 -0.00267
AFIX 137
H18D 2 0.213647 0.692573 -0.037714 11.00000 -1.50000
H18E 2 0.108260 0.690248 -0.004885 11.00000 -1.50000
H18F 2 0.185254 0.622325 0.004062 11.00000 -1.50000
AFIX 0
C19A 1 0.536655 0.580332 0.153296 11.00000 0.02152 0.02198 =
0.02107 0.00098 -0.00189 0.00249
C20A 1 0.555934 0.509534 0.184185 11.00000 0.02273 0.02299 =
0.02508 0.00347 -0.00173 0.00304
C22A 1 0.535676 0.369063 0.205159 11.00000 0.04150 0.02355 =
0.04412 0.00395 -0.01244 0.00086
AFIX 43
H22A 2 0.509589 0.318653 0.199486 11.00000 -1.20000
AFIX 0
C23A 1 0.590406 0.375762 0.242973 11.00000 0.03911 0.02824 =
0.03223 0.00944 -0.00653 0.00841
AFIX 43
H23A 2 0.600926 0.330100 0.263572 11.00000 -1.20000
AFIX 0
C24A 1 0.629652 0.448618 0.250767 11.00000 0.03044 0.03505 =
0.02486 0.00301 -0.00626 0.00609
AFIX 43
H24A 2 0.668468 0.452830 0.276209 11.00000 -1.20000
AFIX 0
C25A 1 0.612481 0.515857 0.221450 11.00000 0.02685 0.02530 =
0.02350 0.00106 -0.00284 0.00315
AFIX 43
H25A 2 0.639370 0.566076 0.226882 11.00000 -1.20000
AFIX 0
C26A 1 0.666355 0.702362 -0.050052 11.00000 0.02641 0.01688 =
0.02079 -0.00088 -0.00136 0.00116
C27A 1 0.730169 0.676166 -0.093931 11.00000 0.03267 0.01965 =
0.02406 0.00001 0.00226 0.00356
C28A 1 0.829511 0.673979 -0.095880 11.00000 0.03404 0.05610 =
0.02616 0.00153 -0.00401 0.01102
AFIX 43
H28A 2 0.858220 0.691142 -0.068844 11.00000 -1.20000
AFIX 0
C29A 1 0.887135 0.646675 -0.137388 11.00000 0.03859 0.06802 =
0.03849 0.00694 0.00306 0.02534
AFIX 43
H29A 2 0.955572 0.645890 -0.138982 11.00000 -1.20000
AFIX 0
C30A 1 0.845885 0.620700 -0.176303 11.00000 0.06728 0.03951 =
0.03240 -0.00225 0.01269 0.01818
AFIX 43
H30A 2 0.885906 0.600877 -0.204287 11.00000 -1.20000
AFIX 0
C31A 1 0.746917 0.623202 -0.175018 11.00000 0.06221 0.03880 =
0.02933 -0.01106 0.00548 -0.00663
AFIX 43
H31A 2 0.718526 0.605926 -0.202127 11.00000 -1.20000
AFIX 0
C32A 1 0.689446 0.651184 -0.133761 11.00000 0.04238 0.03039 =
0.02928 -0.00909 0.00308 -0.00911
AFIX 43
H32A 2 0.621172 0.653314 -0.132700 11.00000 -1.20000
AFIX 0
C33A 1 0.381307 0.934322 0.109426 11.00000 0.02522 0.01898 =
0.01511 0.00177 -0.00085 0.00073
C34A 1 0.327843 1.006001 0.126360 11.00000 0.02927 0.01965 =
0.01631 0.00111 -0.00037 0.00432
C35A 1 0.229621 1.011437 0.127605 11.00000 0.03627 0.03736 =
0.05277 -0.02240 -0.01794 0.01168
AFIX 43
H35A 2 0.194593 0.968197 0.117579 11.00000 -1.20000
AFIX 0
C36A 1 0.181044 1.079986 0.143484 11.00000 0.03546 0.04468 =
0.05626 -0.02076 -0.01600 0.02088
AFIX 43
H36A 2 0.112902 1.083376 0.144313 11.00000 -1.20000
AFIX 0
C37A 1 0.230818 1.142559 0.157918 11.00000 0.04652 0.02301 =
0.02979 -0.00116 0.00457 0.01156
AFIX 43
H37A 2 0.197420 1.189515 0.168451 11.00000 -1.20000
AFIX 0
C38A 1 0.328919 1.137451 0.157169 11.00000 0.04215 0.01960 =
0.06980 -0.01050 0.00676 -0.00138
AFIX 43
H38A 2 0.363446 1.180879 0.167324 11.00000 -1.20000
AFIX 0
C39A 1 0.378212 1.068966 0.141607 11.00000 0.02736 0.02341 =
0.06113 -0.00907 0.00527 -0.00124
AFIX 43
H39A 2 0.446164 1.065362 0.141430 11.00000 -1.20000
AFIX 0
C40A 1 0.854292 0.671457 0.069764 11.00000 0.01975 0.03383 =
0.02467 -0.00500 -0.00446 0.00400
C41A 1 0.859789 0.585030 0.079283 11.00000 0.02533 0.03309 =
0.02392 -0.00653 -0.00787 0.00570
C42A 1 0.942306 0.543783 0.059854 11.00000 0.03140 0.04129 =
0.03154 -0.00629 -0.00229 0.01088
AFIX 43
H42A 2 0.994610 0.571691 0.039765 11.00000 -1.20000
AFIX 0
C43A 1 0.948300 0.462998 0.069630 11.00000 0.03701 0.04727 =
0.03416 -0.00931 -0.00401 0.01769
AFIX 43
H43A 2 1.005177 0.435365 0.056590 11.00000 -1.20000
AFIX 0
C44A 1 0.872213 0.421337 0.098332 11.00000 0.04529 0.03295 =
0.03459 -0.01079 -0.01808 0.01050
AFIX 43
H44A 2 0.876692 0.365294 0.104741 11.00000 -1.20000
AFIX 0
C45A 1 0.789823 0.461497 0.117606 11.00000 0.03280 0.03280 =
0.03862 -0.00387 -0.01108 0.00301
AFIX 43
H45A 2 0.737339 0.433206 0.137290 11.00000 -1.20000
AFIX 0
C46A 1 0.783994 0.543176 0.108130 11.00000 0.02795 0.03318 =
0.03400 -0.00583 -0.00525 0.00831
AFIX 43
H46A 2 0.727393 0.570811 0.121560 11.00000 -1.20000
AFIX 0
C47A 1 0.767431 0.968575 0.061430 11.00000 0.02816 0.02761 =
0.05287 0.00031 0.00055 -0.00764
AFIX 137
H47D 2 0.772408 0.965700 0.096891 11.00000 -1.50000
H47E 2 0.768283 1.024653 0.049177 11.00000 -1.50000
H47F 2 0.822330 0.940722 0.043216 11.00000 -1.50000
AFIX 0
C48A 1 0.665570 0.936505 0.000381 11.00000 0.05535 0.02477 =
0.02467 0.00158 0.00137 -0.00301
AFIX 137
H48D 2 0.716534 0.905255 -0.018410 11.00000 -1.50000
H48E 2 0.671755 0.992624 -0.011802 11.00000 -1.50000
H48F 2 0.601933 0.915820 -0.003919 11.00000 -1.50000
AFIX 0
C49A 1 0.726644 0.838336 0.184190 11.00000 0.04569 0.05423 =
0.03112 -0.01344 -0.00428 -0.00530
AFIX 137
H49D 2 0.734186 0.792635 0.207185 11.00000 -1.50000
H49E 2 0.723058 0.887626 0.202101 11.00000 -1.50000
H49F 2 0.782328 0.841379 0.157488 11.00000 -1.50000
AFIX 0
C50A 1 0.553324 0.824032 0.202005 11.00000 0.04528 0.03645 =
0.02550 -0.00210 0.00395 -0.00320
AFIX 137
H50D 2 0.494760 0.815381 0.187230 11.00000 -1.50000
H50E 2 0.547571 0.874161 0.219072 11.00000 -1.50000
H50F 2 0.561024 0.779594 0.225881 11.00000 -1.50000
AFIX 0
PART 2
CL1 3 0.928517 1.174646 0.115981 -21.00000 0.07685 0.06781 =
0.04769 0.00547 0.01340 0.02096
CL2 3 1.009660 1.061733 0.046810 -21.00000 0.06135 0.05237 =
0.04451 -0.00076 0.00210 -0.01764
C25S 1 1.020515 1.156729 0.067503 -21.00000 0.04838 0.05116 =
0.04004 -0.00201 -0.00954 0.01056
AFIX 23
H25B 2 1.017704 1.196837 0.039794 -21.00000 -1.20000
H25C 2 1.084110 1.162264 0.078817 -21.00000 -1.20000
AFIX 0
PART 1
CL3 3 1.022285 0.794365 0.148039 31.00000 0.06556 0.05557 =
0.06082 -0.01438 -0.02185 0.02131
CL4 3 1.033769 0.880297 0.235890 31.00000 0.07750 0.15674 =
0.05661 -0.04898 -0.01346 0.02175
C26S 1 1.094291 0.826953 0.189547 31.00000 0.04371 0.07945 =
0.07835 -0.03520 -0.00792 0.02080
AFIX 23
H26A 2 1.123951 0.779886 0.204610 31.00000 -1.20000
H26B 2 1.147494 0.860559 0.170973 31.00000 -1.20000
AFIX 0
PART 0
C1S 1 0.068431 -0.092313 0.393129 11.00000 0.03850 0.03651 =
0.05812 -0.00940 -0.01886 0.00310
AFIX 43
H1S 2 0.086158 -0.146729 0.397141 11.00000 -1.20000
AFIX 0
C2S 1 0.009316 -0.057091 0.431229 11.00000 0.03406 0.05070 =
0.03800 0.00276 -0.00929 -0.01083
AFIX 43
H2S 2 -0.014096 -0.087279 0.461119 11.00000 -1.20000
AFIX 0
C3S 1 -0.015087 0.021241 0.425568 11.00000 0.03018 0.05454 =
0.04949 -0.01914 -0.01263 0.00253
AFIX 43
H3S 2 -0.055299 0.045857 0.451685 11.00000 -1.20000
AFIX 0
C4S 1 0.018407 0.064851 0.382059 11.00000 0.04959 0.03359 =
0.08351 -0.00060 -0.03892 -0.00500
AFIX 43
H4S 2 0.001858 0.119581 0.378283 11.00000 -1.20000
AFIX 0
C5S 1 0.075908 0.028833 0.344103 11.00000 0.03786 0.08171 =
0.04314 0.01943 -0.01676 -0.02630
AFIX 43
H5S 2 0.097930 0.058458 0.313819 11.00000 -1.20000
AFIX 0
C6S 1 0.101491 -0.049746 0.349903 11.00000 0.03078 0.07475 =
0.04083 -0.02022 -0.00754 -0.00041
AFIX 43
H6S 2 0.142055 -0.074367 0.323914 11.00000 -1.20000
AFIX 66
PART 1
C7S 1 0.970185 1.148077 0.075994 21.00000 0.04211 0.06806 =
0.07027 0.00984 -0.02689 0.00527
AFIX 43
H7S 2 0.980292 1.196289 0.055897 21.00000 -1.20000
AFIX 65
C8S 1 1.003386 1.076163 0.056924 21.00000 0.04872 0.08271 =
0.06623 0.00773 -0.02878 -0.00725
AFIX 43
H8S 2 1.036185 1.075226 0.023792 21.00000 -1.20000
AFIX 65
C9S 1 0.988598 1.005621 0.086329 21.00000 0.03915 0.05389 =
0.05946 -0.01551 -0.02179 -0.00089
AFIX 43
H9S 2 1.011290 0.956472 0.073294 21.00000 -1.20000
AFIX 65
C10S 1 0.940609 1.006992 0.134805 21.00000 0.04322 0.06215 =
0.06057 0.00618 -0.02200 -0.01442
AFIX 43
H10S 2 0.930502 0.958779 0.154901 21.00000 -1.20000
AFIX 65
C11S 1 0.907408 1.078905 0.153876 21.00000 0.03298 0.08087 =
0.04458 -0.01215 -0.00012 -0.00512
AFIX 43
H11S 2 0.874610 1.079842 0.187007 21.00000 -1.20000
AFIX 65
C12S 1 0.922195 1.149448 0.124472 21.00000 0.02794 0.09637 =
0.08483 -0.00512 -0.01066 0.00550
AFIX 43
H12S 2 0.899503 1.198597 0.137506 21.00000 -1.20000
AFIX 66
PART 2
C13S 1 0.965541 0.944689 0.215685 -21.00000 0.04954 0.03253 =
0.03927 -0.00033 0.00325 0.00464
AFIX 43
H13S 2 0.941996 0.987281 0.235680 -21.00000 -1.20000
AFIX 65
C14S 1 0.953121 0.946321 0.166102 -21.00000 0.03371 0.04001 =
0.04406 0.00521 -0.00203 -0.00493
AFIX 43
H14S 2 0.921088 0.990028 0.152208 -21.00000 -1.20000
AFIX 65
C15S 1 0.987571 0.884003 0.136846 -21.00000 0.04115 0.04235 =
0.03006 0.00013 -0.00273 -0.01283
AFIX 43
H15S 2 0.979083 0.885119 0.102958 -21.00000 -1.20000
AFIX 65
C16S 1 1.034441 0.820053 0.157175 -21.00000 0.04994 0.04816 =
0.05398 -0.00498 0.00674 -0.00767
AFIX 43
H16S 2 1.057985 0.777462 0.137180 -21.00000 -1.20000
AFIX 65
C17S 1 1.046861 0.818421 0.206759 -21.00000 0.04595 0.03364 =
0.03670 -0.00186 -0.00093 0.00792
AFIX 43
H17S 2 1.078894 0.774713 0.220652 -21.00000 -1.20000
AFIX 65
C18S 1 1.012411 0.880738 0.236014 -21.00000 0.06048 0.03108 =
0.02324 0.00022 0.00172 0.00992
AFIX 43
H18S 2 1.020900 0.879622 0.269903 -21.00000 -1.20000
AFIX 66
PART 3
C19S 1 0.997982 0.860317 0.233940 41.00000 0.07079
AFIX 43
H19S 2 0.983326 0.888421 0.263431 41.00000 -1.20000
AFIX 65
C20S 1 1.089410 0.867602 0.205520 41.00000 0.07079
AFIX 43
H20S 2 1.137241 0.900686 0.215588 41.00000 -1.20000
AFIX 65
C21S 1 1.110854 0.826481 0.162369 41.00000 0.07079
AFIX 43
H21S 2 1.173341 0.831460 0.142946 41.00000 -1.20000
AFIX 65
C22S 1 1.040870 0.778074 0.147637 41.00000 0.07079
AFIX 43
H22S 2 1.055526 0.749970 0.118145 41.00000 -1.20000
AFIX 65
C23S 1 0.949442 0.770788 0.176057 41.00000 0.07079
AFIX 43
H23S 2 0.901612 0.737704 0.165988 41.00000 -1.20000
AFIX 65
C24S 1 0.927997 0.811909 0.219208 41.00000 0.07079
AFIX 43
H24S 2 0.865510 0.806929 0.238631 41.00000 -1.20000
AFIX 0
HKLF 4
REM GUZEI02GOOD_A.RES IN P-1
REM wR2 = 0.1026, GooF = S = 1.009, Restrained GooF = 1.010 for all data
REM R1 = 0.0386 for 20488 Fo > 4sig(Fo) and 0.0520 for all 25682 data
REM 1671 parameters refined using 67 restraints
END
WGHT 0.0514 3.6799
REM Highest difference peak 0.783, deepest hole -0.983, 1-sigma level 0.069
Q1 1 0.3546 0.7505 0.0314 11.00000 0.05 0.78
Q2 1 0.4006 0.2243 0.4283 11.00000 0.05 0.76
Q3 1 0.3670 0.2029 0.3886 11.00000 0.05 0.73
Q4 1 0.6227 0.8505 0.0801 11.00000 0.05 0.71
Q5 1 0.6217 0.7729 0.0710 11.00000 0.05 0.70
Q6 1 0.3800 0.1599 0.4318 11.00000 0.05 0.69
Q7 1 0.5806 0.3453 0.4619 11.00000 0.05 0.68
Q8 1 0.6802 0.7563 0.1019 11.00000 0.05 0.67
Q9 1 0.4033 0.7083 0.0096 11.00000 0.05 0.67
Q10 1 0.6377 0.2530 0.4839 11.00000 0.05 0.66
Q11 1 0.3174 0.6855 0.0413 11.00000 0.05 0.66
Q12 1 0.5528 0.2799 0.4679 11.00000 0.05 0.66
;
_shelx_res_checksum 81132
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.61268(2) 0.30119(2) 0.47371(2) 0.01542(6) Uani d 1 . .
Zr Zr2 0.34460(2) 0.20179(2) 0.42388(2) 0.01759(6) Uani d 1 . .
N N1 0.62854(13) 0.22073(11) 0.58320(7) 0.0208(4) Uani d 1 . .
N N2 0.60391(13) 0.20746(11) 0.53866(7) 0.0192(4) Uani d 1 . .
N N3 0.58410(14) 0.13076(11) 0.53494(7) 0.0234(4) Uani d 1 . .
N N4 0.59644(14) 0.09241(11) 0.57734(7) 0.0247(4) Uani d 1 . .
N N5 0.80075(14) 0.31034(12) 0.38630(7) 0.0229(4) Uani d 1 . .
N N6 0.70385(13) 0.31597(11) 0.39458(7) 0.0199(4) Uani d 1 . .
N N7 0.66779(14) 0.30315(12) 0.35321(7) 0.0241(4) Uani d 1 . .
N N8 0.74034(14) 0.28880(13) 0.31795(7) 0.0280(5) Uani d 1 . .
N N9 0.63792(14) 0.41426(11) 0.48542(7) 0.0210(4) Uani d 1 . .
N N10 0.77681(14) 0.27429(11) 0.48624(7) 0.0201(4) Uani d 1 . .
H H10 0.8031(17) 0.2918(15) 0.4576(7) 0.024 Uiso d 1 . .
N N11 0.41333(13) 0.31161(11) 0.55967(7) 0.0217(4) Uani d 1 . .
N N12 0.44930(13) 0.28982(11) 0.51454(7) 0.0194(4) Uani d 1 . .
N N13 0.38227(14) 0.25117(11) 0.49607(7) 0.0216(4) Uani d 1 . .
N N14 0.30044(14) 0.24728(11) 0.52818(7) 0.0230(4) Uani d 1 . .
N N15 0.52088(13) 0.42456(11) 0.39744(7) 0.0184(4) Uani d 1 . .
N N16 0.50747(13) 0.35138(10) 0.41900(7) 0.0174(4) Uani d 1 . .
N N17 0.43992(13) 0.31375(11) 0.39964(7) 0.0179(4) Uani d 1 . .
N N18 0.40824(13) 0.36086(11) 0.36503(7) 0.0191(4) Uani d 1 . .
N N19 0.65646(13) 0.14180(11) 0.41511(7) 0.0206(4) Uani d 1 . .
N N20 0.58099(13) 0.18582(11) 0.43214(7) 0.0192(4) Uani d 1 . .
N N21 0.50045(13) 0.15249(11) 0.42243(7) 0.0187(4) Uani d 1 . .
N N22 0.52220(13) 0.08542(11) 0.39893(7) 0.0202(4) Uani d 1 . .
N N23 0.21105(13) 0.28332(11) 0.42890(7) 0.0211(4) Uani d 1 . .
N N24 0.18528(14) 0.20888(11) 0.44746(7) 0.0232(4) Uani d 1 . .
N N25 0.09398(14) 0.20583(12) 0.46739(8) 0.0286(5) Uani d 1 . .
N N26 0.05718(14) 0.27850(13) 0.46227(8) 0.0300(5) Uani d 1 . .
N N27 0.32391(14) 0.07081(11) 0.45608(7) 0.0210(4) Uani d 1 . .
H H27 0.3670(16) 0.0447(14) 0.4388(9) 0.025 Uiso d 1 . .
N N28 0.36740(14) 0.18038(11) 0.35261(7) 0.0226(4) Uani d 1 . .
C C1 0.62307(16) 0.14830(13) 0.60612(8) 0.0205(5) Uani d 1 . .
C C2 0.64476(17) 0.13144(14) 0.65660(9) 0.0245(5) Uani d 1 . .
C C3 0.68779(19) 0.18972(15) 0.68025(9) 0.0294(6) Uani d 1 . .
H H3 0.703395 0.240413 0.663675 0.035 Uiso calc 1 . .
C C4 0.7082(2) 0.17444(17) 0.72797(10) 0.0363(6) Uani d 1 . .
H H4 0.737349 0.214607 0.744162 0.044 Uiso calc 1 . .
C C5 0.6858(2) 0.10033(18) 0.75192(10) 0.0396(7) Uani d 1 . .
H H5 0.699961 0.089655 0.784565 0.048 Uiso calc 1 . .
C C6 0.6433(2) 0.04215(17) 0.72872(10) 0.0386(7) Uani d 1 . .
H H6 0.628119 -0.008528 0.745401 0.046 Uiso calc 1 . .
C C7 0.62236(18) 0.05710(15) 0.68105(9) 0.0298(6) Uani d 1 . .
H H7 0.592866 0.016792 0.665115 0.036 Uiso calc 1 . .
C C8 0.82114(17) 0.29256(14) 0.33908(8) 0.0236(5) Uani d 1 . .
C C9 0.91872(18) 0.27617(15) 0.31423(9) 0.0266(5) Uani d 1 . .
C C10 0.9320(2) 0.22943(19) 0.27315(10) 0.0391(7) Uani d 1 . .
H H10A 0.877308 0.209749 0.260602 0.047 Uiso calc 1 . .
C C11 1.0243(2) 0.2115(2) 0.25055(11) 0.0468(8) Uani d 1 . .
H H11 1.032876 0.179091 0.222761 0.056 Uiso calc 1 . .
C C12 1.1038(2) 0.24065(19) 0.26823(10) 0.0414(7) Uani d 1 . .
H H12 1.167278 0.228665 0.252458 0.050 Uiso calc 1 . .
C C13 1.09133(19) 0.28737(18) 0.30897(10) 0.0368(6) Uani d 1 . .
H H13 1.146295 0.307683 0.320991 0.044 Uiso calc 1 . .
C C14 0.99937(18) 0.30453(15) 0.33219(10) 0.0302(6) Uani d 1 . .
H H14 0.991163 0.335800 0.360515 0.036 Uiso calc 1 . .
C C15 0.61138(17) 0.42062(14) 0.53901(9) 0.0253(5) Uani d 1 . .
H H15A 0.556837 0.457340 0.545566 0.038 Uiso calc 1 . .
H H15B 0.666914 0.440987 0.552688 0.038 Uiso calc 1 . .
H H15C 0.592614 0.367799 0.554675 0.038 Uiso calc 1 . .
C C16 0.6714(2) 0.48938(15) 0.45970(10) 0.0322(6) Uani d 1 . .
H H16A 0.688532 0.481604 0.424122 0.048 Uiso calc 1 . .
H H16B 0.728414 0.508270 0.472702 0.048 Uiso calc 1 . .
H H16C 0.619724 0.529058 0.464893 0.048 Uiso calc 1 . .
C C17 0.81005(17) 0.19055(14) 0.49107(9) 0.0240(5) Uani d 1 . .
H H17A 0.784073 0.167261 0.524132 0.036 Uiso calc 1 . .
H H17B 0.881037 0.189648 0.486494 0.036 Uiso calc 1 . .
H H17C 0.787000 0.159430 0.465770 0.036 Uiso calc 1 . .
C C18 0.81420(16) 0.32087(14) 0.52359(9) 0.0230(5) Uani d 1 . .
H H18A 0.807665 0.378037 0.515320 0.034 Uiso calc 1 . .
H H18B 0.882684 0.308321 0.523833 0.034 Uiso calc 1 . .
H H18C 0.777100 0.307216 0.556439 0.034 Uiso calc 1 . .
C C19 0.32131(16) 0.28518(13) 0.56707(9) 0.0222(5) Uani d 1 . .
C C20 0.24926(17) 0.29685(15) 0.61158(9) 0.0273(5) Uani d 1 . .
C C21 0.2758(2) 0.33139(18) 0.65243(11) 0.0449(8) Uani d 1 . .
H H21 0.340865 0.348642 0.651736 0.054 Uiso calc 1 . .
C C22 0.2078(3) 0.3409(2) 0.69446(13) 0.0580(10) Uani d 1 . .
H H22 0.226500 0.364496 0.722445 0.070 Uiso calc 1 . .
C C23 0.1142(2) 0.31654(19) 0.69568(13) 0.0534(9) Uani d 1 . .
H H23 0.067624 0.323399 0.724376 0.064 Uiso calc 1 . .
C C24 0.0873(2) 0.28183(19) 0.65500(12) 0.0465(8) Uani d 1 . .
H H24 0.022110 0.264904 0.655945 0.056 Uiso calc 1 . .
C C25 0.15409(19) 0.27145(17) 0.61302(11) 0.0376(6) Uani d 1 . .
H H25 0.135124 0.247138 0.585340 0.045 Uiso calc 1 . .
C C26 0.45857(16) 0.42866(13) 0.36455(8) 0.0184(4) Uani d 1 . .
C C27 0.44358(15) 0.49932(13) 0.33280(8) 0.0193(5) Uani d 1 . .
C C28 0.39002(16) 0.49213(14) 0.29410(8) 0.0222(5) Uani d 1 . .
H H28 0.364471 0.441574 0.288319 0.027 Uiso calc 1 . .
C C29 0.37408(17) 0.55839(14) 0.26418(9) 0.0258(5) Uani d 1 . .
H H29 0.337534 0.553296 0.237888 0.031 Uiso calc 1 . .
C C30 0.41116(18) 0.63209(15) 0.27240(9) 0.0273(5) Uani d 1 . .
H H30 0.400530 0.677472 0.251598 0.033 Uiso calc 1 . .
C C31 0.46386(18) 0.63978(14) 0.31100(9) 0.0261(5) Uani d 1 . .
H H31 0.488549 0.690593 0.316902 0.031 Uiso calc 1 . .
C C32 0.48054(16) 0.57368(13) 0.34089(9) 0.0218(5) Uani d 1 . .
H H32 0.517370 0.579034 0.367040 0.026 Uiso calc 1 . .
C C33 0.61834(16) 0.08062(13) 0.39496(8) 0.0184(4) Uani d 1 . .
C C34 0.67460(17) 0.01661(14) 0.36960(8) 0.0225(5) Uani d 1 . .
C C35 0.77428(19) 0.02168(17) 0.35880(11) 0.0397(7) Uani d 1 . .
H H35 0.807664 0.066366 0.368220 0.048 Uiso calc 1 . .
C C36 0.8254(2) -0.0390(2) 0.33407(14) 0.0563(10) Uani d 1 . .
H H36 0.894143 -0.036073 0.327002 0.068 Uiso calc 1 . .
C C37 0.7778(2) -0.10332(19) 0.31972(13) 0.0502(8) Uani d 1 . .
H H37 0.813340 -0.144104 0.302299 0.060 Uiso calc 1 . .
C C38 0.6789(2) -0.10855(16) 0.33056(11) 0.0379(7) Uani d 1 . .
H H38 0.645919 -0.153221 0.320852 0.046 Uiso calc 1 . .
C C39 0.62687(19) -0.04890(15) 0.35562(10) 0.0293(5) Uani d 1 . .
H H39 0.558279 -0.052895 0.363264 0.035 Uiso calc 1 . .
C C40 0.12978(16) 0.32573(14) 0.43856(9) 0.0225(5) Uani d 1 . .
C C41 0.11764(17) 0.41034(14) 0.42446(9) 0.0234(5) Uani d 1 . .
C C42 0.03013(19) 0.44829(16) 0.43942(10) 0.0342(6) Uani d 1 . .
H H42 -0.021270 0.419545 0.459662 0.041 Uiso calc 1 . .
C C43 0.0174(2) 0.52724(17) 0.42509(11) 0.0384(7) Uani d 1 . .
H H43 -0.042829 0.552410 0.435179 0.046 Uiso calc 1 . .
C C44 0.09181(19) 0.56970(15) 0.39622(10) 0.0313(6) Uani d 1 . .
H H44 0.083071 0.624206 0.386593 0.038 Uiso calc 1 . .
C C45 0.17932(18) 0.53285(15) 0.38124(9) 0.0285(5) Uani d 1 . .
H H45 0.230731 0.562235 0.361440 0.034 Uiso calc 1 . .
C C46 0.19222(17) 0.45358(14) 0.39496(9) 0.0253(5) Uani d 1 . .
H H46 0.252195 0.428424 0.384222 0.030 Uiso calc 1 . .
C C47 0.22943(18) 0.03270(15) 0.45250(11) 0.0339(6) Uani d 1 . .
H H47A 0.177429 0.059708 0.473496 0.051 Uiso calc 1 . .
H H47B 0.230662 -0.023785 0.463684 0.051 Uiso calc 1 . .
H H47C 0.217838 0.037037 0.417962 0.051 Uiso calc 1 . .
C C48 0.3456(2) 0.05685(15) 0.50735(9) 0.0310(6) Uani d 1 . .
H H48A 0.410200 0.078238 0.509243 0.047 Uiso calc 1 . .
H H48B 0.343922 -0.000647 0.516161 0.047 Uiso calc 1 . .
H H48C 0.297158 0.083740 0.530521 0.047 Uiso calc 1 . .
C C49 0.2814(2) 0.15562(18) 0.33299(11) 0.0402(7) Uani d 1 . .
H H49A 0.291653 0.102347 0.320083 0.060 Uiso calc 1 . .
H H49B 0.269383 0.193745 0.306165 0.060 Uiso calc 1 . .
H H49C 0.225463 0.154119 0.359524 0.060 Uiso calc 1 . .
C C50 0.45123(19) 0.18986(16) 0.31334(9) 0.0310(6) Uani d 1 . .
H H50A 0.436490 0.229191 0.287723 0.047 Uiso calc 1 . .
H H50B 0.466121 0.138440 0.298565 0.047 Uiso calc 1 . .
H H50C 0.507229 0.208300 0.327420 0.047 Uiso calc 1 . .
Zr Zr1A 0.37957(2) 0.70314(2) 0.04253(2) 0.01696(6) Uani d 1 . .
Zr Zr2A 0.64966(2) 0.80361(2) 0.09192(2) 0.01925(6) Uani d 1 . .
N N1A 0.36150(14) 0.77776(11) -0.06673(7) 0.0221(4) Uani d 1 . .
N N2A 0.38650(13) 0.79473(11) -0.02306(7) 0.0217(4) Uani d 1 . .
N N3A 0.41342(14) 0.87049(11) -0.02291(7) 0.0238(4) Uani d 1 . .
N N4A 0.40542(15) 0.90441(12) -0.06726(7) 0.0253(4) Uani d 1 . .
N N5A 0.20531(14) 0.64040(12) 0.12747(7) 0.0235(4) Uani d 1 . .
N N6A 0.28677(14) 0.68526(11) 0.11991(7) 0.0215(4) Uani d 1 . .
N N7A 0.31114(14) 0.70497(12) 0.16280(7) 0.0251(4) Uani d 1 . .
N N8A 0.24647(14) 0.67307(12) 0.19905(7) 0.0252(4) Uani d 1 . .
N N9A 0.36279(14) 0.59105(12) 0.02498(8) 0.0271(5) Uani d 1 . .
N N10A 0.21364(14) 0.72782(12) 0.03220(7) 0.0230(4) Uani d 1 . .
H H10B 0.1874(17) 0.7119(15) 0.0611(7) 0.028 Uiso d 1 . .
N N11A 0.47335(14) 0.58276(11) 0.12085(7) 0.0230(4) Uani d 1 . .
N N12A 0.48419(13) 0.65560(11) 0.09910(7) 0.0207(4) Uani d 1 . .
N N13A 0.55103(13) 0.69500(11) 0.11788(7) 0.0204(4) Uani d 1 . .
N N14A 0.58527(13) 0.64884(11) 0.15251(7) 0.0218(4) Uani d 1 . .
N N15A 0.57138(14) 0.68622(11) -0.04041(7) 0.0231(4) Uani d 1 . .
N N16A 0.54249(13) 0.71614(11) 0.00336(7) 0.0207(4) Uani d 1 . .
N N17A 0.61683(14) 0.74946(11) 0.01917(7) 0.0225(4) Uani d 1 . .
N N18A 0.69654(14) 0.74154(12) -0.01383(7) 0.0238(4) Uani d 1 . .
N N19A 0.34077(14) 0.86992(11) 0.09398(7) 0.0216(4) Uani d 1 . .
N N20A 0.41367(13) 0.82036(11) 0.08255(7) 0.0198(4) Uani d 1 . .
N N21A 0.49519(13) 0.85353(11) 0.09094(7) 0.0196(4) Uani d 1 . .
N N22A 0.47646(14) 0.92570(11) 0.10816(7) 0.0213(4) Uani d 1 . .
N N23A 0.77778(14) 0.71751(12) 0.08384(7) 0.0234(4) Uani d 1 . .
N N24A 0.80739(14) 0.79207(12) 0.06710(7) 0.0253(4) Uani d 1 . .
N N25A 0.89672(15) 0.79183(14) 0.04436(8) 0.0334(5) Uani d 1 . .
N N26A 0.92812(15) 0.71682(14) 0.04562(9) 0.0354(5) Uani d 1 . .
N N27A 0.67541(15) 0.93016(12) 0.05386(8) 0.0244(4) Uani d 1 . .
H H27A 0.6310(16) 0.9604(14) 0.0670(10) 0.029 Uiso d 1 . .
N N28A 0.63770(15) 0.82844(12) 0.16301(8) 0.0281(5) Uani d 1 . .
C C1A 0.37409(16) 0.84700(13) -0.09319(8) 0.0202(5) Uani d 1 . .
C C21A 0.51900(18) 0.43569(15) 0.17568(10) 0.0299(6) Uani d 1 . .
H H21A 0.482113 0.430854 0.149499 0.036 Uiso calc 1 . .
C C2A 0.35484(17) 0.85862(15) -0.14460(9) 0.0243(5) Uani d 1 . .
C C3A 0.31896(18) 0.79562(16) -0.16750(10) 0.0302(6) Uani d 1 . .
H H3A 0.306680 0.745332 -0.149869 0.036 Uiso calc 1 . .
C C4A 0.3010(2) 0.80564(18) -0.21580(10) 0.0368(6) Uani d 1 . .
H H4A 0.275770 0.762408 -0.231124 0.044 Uiso calc 1 . .
C C5A 0.3195(2) 0.87799(19) -0.24179(10) 0.0418(7) Uani d 1 . .
H H5A 0.307811 0.884380 -0.275138 0.050 Uiso calc 1 . .
C C6A 0.3550(2) 0.94122(18) -0.21960(10) 0.0406(7) Uani d 1 . .
H H6A 0.367136 0.991202 -0.237602 0.049 Uiso calc 1 . .
C C7A 0.37299(19) 0.93208(16) -0.17083(9) 0.0312(6) Uani d 1 . .
H H7A 0.397509 0.975675 -0.155544 0.037 Uiso calc 1 . .
C C8A 0.18268(16) 0.63352(13) 0.17671(8) 0.0216(5) Uani d 1 . .
C C9A 0.10072(17) 0.58678(14) 0.20418(9) 0.0232(5) Uani d 1 . .
C C10A 0.10237(18) 0.55922(15) 0.25292(9) 0.0271(5) Uani d 1 . .
H H10C 0.155284 0.572952 0.268998 0.033 Uiso calc 1 . .
C C11A 0.02767(19) 0.51193(15) 0.27831(9) 0.0306(6) Uani d 1 . .
H H11A 0.029839 0.492910 0.311535 0.037 Uiso calc 1 . .
C C12A -0.0499(2) 0.49240(16) 0.25541(10) 0.0341(6) Uani d 1 . .
H H12A -0.100673 0.459258 0.272646 0.041 Uiso calc 1 . .
C C13A -0.0536(2) 0.52101(17) 0.20758(10) 0.0362(6) Uani d 1 . .
H H13A -0.107957 0.508779 0.192213 0.043 Uiso calc 1 . .
C C14A 0.02166(19) 0.56767(16) 0.18156(10) 0.0311(6) Uani d 1 . .
H H14A 0.019086 0.586488 0.148340 0.037 Uiso calc 1 . .
C C15A 0.33493(19) 0.51583(14) 0.05217(10) 0.0309(6) Uani d 1 . .
H H15D 0.387914 0.477565 0.045879 0.046 Uiso calc 1 . .
H H15E 0.276807 0.494639 0.041229 0.046 Uiso calc 1 . .
H H15F 0.321248 0.524436 0.087771 0.046 Uiso calc 1 . .
C C16A 0.38255(19) 0.58051(16) -0.02858(10) 0.0328(6) Uani d 1 . .
H H16D 0.397973 0.632451 -0.046268 0.049 Uiso calc 1 . .
H H16E 0.325264 0.557511 -0.039371 0.049 Uiso calc 1 . .
H H16F 0.437627 0.544526 -0.035899 0.049 Uiso calc 1 . .
C C17A 0.17900(18) 0.81114(15) 0.02603(10) 0.0293(6) Uani d 1 . .
H H17D 0.203433 0.844212 0.050009 0.044 Uiso calc 1 . .
H H17E 0.107975 0.811461 0.031756 0.044 Uiso calc 1 . .
H H17F 0.202769 0.832661 -0.007734 0.044 Uiso calc 1 . .
C C18A 0.17712(17) 0.67913(14) -0.00470(9) 0.0270(5) Uani d 1 . .
H H18D 0.213647 0.692573 -0.037714 0.041 Uiso calc 1 . .
H H18E 0.108260 0.690248 -0.004885 0.041 Uiso calc 1 . .
H H18F 0.185254 0.622325 0.004062 0.041 Uiso calc 1 . .
C C19A 0.53665(16) 0.58033(14) 0.15330(8) 0.0217(5) Uani d 1 . .
C C20A 0.55593(17) 0.50953(14) 0.18418(9) 0.0240(5) Uani d 1 . .
C C22A 0.5357(2) 0.36906(16) 0.20516(11) 0.0360(6) Uani d 1 . .
H H22A 0.509589 0.318653 0.199486 0.043 Uiso calc 1 . .
C C23A 0.59041(19) 0.37576(16) 0.24297(10) 0.0335(6) Uani d 1 . .
H H23A 0.600926 0.330100 0.263572 0.040 Uiso calc 1 . .
C C24A 0.62965(18) 0.44862(15) 0.25077(9) 0.0301(6) Uani d 1 . .
H H24A 0.668468 0.452830 0.276209 0.036 Uiso calc 1 . .
C C25A 0.61248(17) 0.51586(15) 0.22145(9) 0.0254(5) Uani d 1 . .
H H25A 0.639370 0.566076 0.226882 0.030 Uiso calc 1 . .
C C26A 0.66635(17) 0.70236(13) -0.05005(8) 0.0216(5) Uani d 1 . .
C C27A 0.73017(18) 0.67617(14) -0.09393(9) 0.0262(5) Uani d 1 . .
C C28A 0.8295(2) 0.67398(18) -0.09588(10) 0.0390(7) Uani d 1 . .
H H28A 0.858220 0.691142 -0.068844 0.047 Uiso calc 1 . .
C C29A 0.8871(2) 0.6467(2) -0.13739(11) 0.0497(8) Uani d 1 . .
H H29A 0.955572 0.645890 -0.138982 0.060 Uiso calc 1 . .
C C30A 0.8459(2) 0.62070(18) -0.17630(11) 0.0485(8) Uani d 1 . .
H H30A 0.885906 0.600877 -0.204287 0.058 Uiso calc 1 . .
C C31A 0.7469(2) 0.62320(18) -0.17502(11) 0.0444(7) Uani d 1 . .
H H31A 0.718526 0.605926 -0.202127 0.053 Uiso calc 1 . .
C C32A 0.6894(2) 0.65118(16) -0.13376(10) 0.0346(6) Uani d 1 . .
H H32A 0.621172 0.653314 -0.132700 0.042 Uiso calc 1 . .
C C33A 0.38131(16) 0.93432(13) 0.10943(8) 0.0201(5) Uani d 1 . .
C C34A 0.32784(17) 1.00600(13) 0.12636(8) 0.0222(5) Uani d 1 . .
C C35A 0.2296(2) 1.01144(17) 0.12761(11) 0.0402(7) Uani d 1 . .
H H35A 0.194593 0.968197 0.117579 0.048 Uiso calc 1 . .
C C36A 0.1810(2) 1.07999(18) 0.14348(12) 0.0439(7) Uani d 1 . .
H H36A 0.112902 1.083376 0.144313 0.053 Uiso calc 1 . .
C C37A 0.2308(2) 1.14256(15) 0.15792(10) 0.0342(6) Uani d 1 . .
H H37A 0.197420 1.189515 0.168451 0.041 Uiso calc 1 . .
C C38A 0.3289(2) 1.13745(16) 0.15717(13) 0.0452(8) Uani d 1 . .
H H38A 0.363446 1.180879 0.167324 0.054 Uiso calc 1 . .
C C39A 0.3782(2) 1.06897(15) 0.14161(12) 0.0383(7) Uani d 1 . .
H H39A 0.446164 1.065362 0.141430 0.046 Uiso calc 1 . .
C C40A 0.85429(17) 0.67146(15) 0.06976(9) 0.0258(5) Uani d 1 . .
C C41A 0.85979(17) 0.58503(15) 0.07928(9) 0.0268(5) Uani d 1 . .
C C42A 0.94231(19) 0.54378(17) 0.05985(10) 0.0349(6) Uani d 1 . .
H H42A 0.994610 0.571691 0.039765 0.042 Uiso calc 1 . .
C C43A 0.9483(2) 0.46300(18) 0.06963(11) 0.0394(7) Uani d 1 . .
H H43A 1.005177 0.435365 0.056590 0.047 Uiso calc 1 . .
C C44A 0.8722(2) 0.42134(17) 0.09833(10) 0.0360(6) Uani d 1 . .
H H44A 0.876692 0.365294 0.104741 0.043 Uiso calc 1 . .
C C45A 0.78982(19) 0.46150(16) 0.11761(10) 0.0341(6) Uani d 1 . .
H H45A 0.737339 0.433206 0.137290 0.041 Uiso calc 1 . .
C C46A 0.78399(18) 0.54318(16) 0.10813(10) 0.0315(6) Uani d 1 . .
H H46A 0.727393 0.570811 0.121560 0.038 Uiso calc 1 . .
C C47A 0.76743(19) 0.96858(16) 0.06143(11) 0.0370(6) Uani d 1 . .
H H47D 0.772408 0.965700 0.096891 0.056 Uiso calc 1 . .
H H47E 0.768283 1.024653 0.049177 0.056 Uiso calc 1 . .
H H47F 0.822330 0.940722 0.043216 0.056 Uiso calc 1 . .
C C48A 0.6656(2) 0.93651(16) 0.00038(10) 0.0358(6) Uani d 1 . .
H H48D 0.716534 0.905255 -0.018410 0.054 Uiso calc 1 . .
H H48E 0.671755 0.992624 -0.011802 0.054 Uiso calc 1 . .
H H48F 0.601933 0.915820 -0.003919 0.054 Uiso calc 1 . .
C C49A 0.7266(2) 0.83834(19) 0.18419(11) 0.0434(7) Uani d 1 . .
H H49D 0.734186 0.792635 0.207185 0.065 Uiso calc 1 . .
H H49E 0.723058 0.887626 0.202101 0.065 Uiso calc 1 . .
H H49F 0.782328 0.841379 0.157488 0.065 Uiso calc 1 . .
C C50A 0.5533(2) 0.82403(17) 0.20201(10) 0.0367(6) Uani d 1 . .
H H50D 0.494760 0.815381 0.187230 0.055 Uiso calc 1 . .
H H50E 0.547571 0.874161 0.219072 0.055 Uiso calc 1 . .
H H50F 0.561024 0.779594 0.225881 0.055 Uiso calc 1 . .
Cl Cl1 0.9285(3) 1.1746(2) 0.11598(13) 0.0669(10) Uani d 0.357(2) A 2
Cl Cl2 1.0097(3) 1.0617(2) 0.04681(14) 0.0539(9) Uani d 0.357(2) A 2
C C25S 1.0205(7) 1.1567(6) 0.0675(4) 0.046(2) Uani d 0.357(2) A 2
H H25B 1.017704 1.196837 0.039794 0.056 Uiso calc 0.357(2) A 2
H H25C 1.084110 1.162264 0.078817 0.056 Uiso calc 0.357(2) A 2
Cl Cl3 1.0223(2) 0.79436(19) 0.14804(13) 0.0590(9) Uani d 0.406(2) B 1
Cl Cl4 1.0338(3) 0.8803(3) 0.23589(13) 0.0950(15) Uani d 0.406(2) B 1
C C26S 1.0943(6) 0.8270(7) 0.1895(4) 0.066(3) Uani d 0.406(2) B 1
H H26A 1.123951 0.779886 0.204610 0.079 Uiso calc 0.406(2) B 1
H H26B 1.147494 0.860559 0.170973 0.079 Uiso calc 0.406(2) B 1
C C1S 0.0684(2) -0.09231(18) 0.39313(12) 0.0429(7) Uani d 1 . .
H H1S 0.086158 -0.146729 0.397141 0.052 Uiso calc 1 . .
C C2S 0.0093(2) -0.05709(19) 0.43123(11) 0.0407(7) Uani d 1 . .
H H2S -0.014096 -0.087279 0.461119 0.049 Uiso calc 1 . .
C C3S -0.0151(2) 0.02124(19) 0.42557(12) 0.0435(7) Uani d 1 . .
H H3S -0.055299 0.045857 0.451685 0.052 Uiso calc 1 . .
C C4S 0.0184(2) 0.06485(19) 0.38206(15) 0.0526(9) Uani d 1 . .
H H4S 0.001858 0.119581 0.378283 0.063 Uiso calc 1 . .
C C5S 0.0759(2) 0.0288(2) 0.34410(12) 0.0540(9) Uani d 1 . .
H H5S 0.097930 0.058458 0.313819 0.065 Uiso calc 1 . .
C C6S 0.1015(2) -0.0497(2) 0.34990(12) 0.0480(8) Uani d 1 . .
H H6S 0.142055 -0.074367 0.323914 0.058 Uiso calc 1 . .
C C7S 0.9702(4) 1.1481(2) 0.07599(17) 0.0587(17) Uani d 0.643(2) A 1
H H7S 0.980292 1.196289 0.055897 0.070 Uiso calc 0.643(2) A 1
C C8S 1.0034(3) 1.0762(3) 0.05692(12) 0.064(3) Uani d 0.643(2) A 1
H H8S 1.036185 1.075226 0.023792 0.077 Uiso calc 0.643(2) A 1
C C9S 0.9886(3) 1.0056(2) 0.08633(14) 0.0489(12) Uani d 0.643(2) A 1
H H9S 1.011290 0.956472 0.073294 0.059 Uiso calc 0.643(2) A 1
C C10S 0.9406(2) 1.0070(2) 0.13480(13) 0.0542(13) Uani d 0.643(2) A 1
H H10S 0.930502 0.958779 0.154901 0.065 Uiso calc 0.643(2) A 1
C C11S 0.9074(3) 1.0789(3) 0.15388(12) 0.0531(13) Uani d 0.643(2) A 1
H H11S 0.874610 1.079842 0.187007 0.064 Uiso calc 0.643(2) A 1
C C12S 0.9222(3) 1.1494(2) 0.12447(18) 0.070(3) Uani d 0.643(2) A 1
H H12S 0.899503 1.198597 0.137506 0.083 Uiso calc 0.643(2) A 1
C C13S 0.9655(5) 0.9447(3) 0.21569(18) 0.0416(19) Uani d 0.357(2) A 2
H H13S 0.941996 0.987281 0.235680 0.050 Uiso calc 0.357(2) A 2
C C14S 0.9531(4) 0.9463(3) 0.16610(19) 0.0399(19) Uani d 0.357(2) A 2
H H14S 0.921088 0.990028 0.152208 0.048 Uiso calc 0.357(2) A 2
C C15S 0.9876(4) 0.8840(3) 0.13685(16) 0.0382(19) Uani d 0.357(2) A 2
H H15S 0.979083 0.885119 0.102958 0.046 Uiso calc 0.357(2) A 2
C C16S 1.0344(5) 0.8201(3) 0.1572(2) 0.052(4) Uani d 0.357(2) A 2
H H16S 1.057985 0.777462 0.137180 0.063 Uiso calc 0.357(2) A 2
C C17S 1.0469(5) 0.8184(3) 0.2068(2) 0.039(2) Uani d 0.357(2) A 2
H H17S 1.078894 0.774713 0.220652 0.047 Uiso calc 0.357(2) A 2
C C18S 1.0124(6) 0.8807(4) 0.23601(17) 0.039(3) Uani d 0.357(2) A 2
H H18S 1.020900 0.879622 0.269903 0.047 Uiso calc 0.357(2) A 2
C C19S 0.9980(10) 0.8603(8) 0.2339(4) 0.071(2) Uiso d 0.237(2) C 3
H H19S 0.983326 0.888421 0.263431 0.085 Uiso calc 0.237(2) C 3
C C20S 1.0894(9) 0.8676(8) 0.2055(5) 0.071(2) Uiso d 0.237(2) C 3
H H20S 1.137241 0.900686 0.215588 0.085 Uiso calc 0.237(2) C 3
C C21S 1.1109(7) 0.8265(9) 0.1624(5) 0.071(2) Uiso d 0.237(2) C 3
H H21S 1.173341 0.831460 0.142946 0.085 Uiso calc 0.237(2) C 3
C C22S 1.0409(10) 0.7781(9) 0.1476(4) 0.071(2) Uiso d 0.237(2) C 3
H H22S 1.055526 0.749970 0.118145 0.085 Uiso calc 0.237(2) C 3
C C23S 0.9494(8) 0.7708(7) 0.1761(5) 0.071(2) Uiso d 0.237(2) C 3
H H23S 0.901612 0.737704 0.165988 0.085 Uiso calc 0.237(2) C 3
C C24S 0.9280(7) 0.8119(8) 0.2192(4) 0.071(2) Uiso d 0.237(2) C 3
H H24S 0.865510 0.806929 0.238631 0.085 Uiso calc 0.237(2) C 3
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
Zr1 0.01761(11) 0.01427(11) 0.01456(11) -0.00046(8) -0.00293(8) -0.00102(8)
Zr2 0.01791(11) 0.01568(11) 0.01906(12) -0.00183(8) -0.00321(8) 0.00110(8)
N1 0.0238(10) 0.0195(10) 0.0190(10) 0.0019(8) -0.0030(8) 0.0000(8)
N2 0.0199(9) 0.0197(10) 0.0179(10) -0.0003(7) -0.0030(7) 0.0005(7)
N3 0.0271(10) 0.0204(10) 0.0226(11) -0.0037(8) -0.0047(8) 0.0026(8)
N4 0.0306(11) 0.0203(10) 0.0234(11) -0.0033(8) -0.0059(8) 0.0032(8)
N5 0.0228(10) 0.0252(11) 0.0199(10) -0.0013(8) -0.0010(8) -0.0004(8)
N6 0.0209(10) 0.0221(10) 0.0171(10) -0.0006(8) -0.0037(7) -0.0020(8)
N7 0.0252(10) 0.0311(11) 0.0166(10) 0.0003(8) -0.0045(8) -0.0024(8)
N8 0.0253(11) 0.0384(12) 0.0199(11) 0.0036(9) -0.0009(8) -0.0055(9)
N9 0.0238(10) 0.0169(10) 0.0230(10) -0.0004(8) -0.0052(8) -0.0024(8)
N10 0.0220(10) 0.0206(10) 0.0176(10) -0.0018(8) -0.0032(8) -0.0006(8)
N11 0.0209(10) 0.0243(10) 0.0193(10) 0.0012(8) -0.0009(8) -0.0033(8)
N12 0.0214(10) 0.0191(10) 0.0177(10) 0.0017(7) -0.0034(7) -0.0005(7)
N13 0.0249(10) 0.0195(10) 0.0193(10) -0.0010(8) -0.0012(8) 0.0012(8)
N14 0.0231(10) 0.0234(10) 0.0219(11) -0.0024(8) -0.0018(8) 0.0008(8)
N15 0.0201(9) 0.0160(9) 0.0185(10) 0.0004(7) -0.0019(7) 0.0008(7)
N16 0.0194(9) 0.0151(9) 0.0173(9) -0.0002(7) -0.0019(7) 0.0009(7)
N17 0.0189(9) 0.0159(9) 0.0186(10) -0.0006(7) -0.0033(7) 0.0021(7)
N18 0.0213(10) 0.0182(10) 0.0172(10) 0.0002(7) -0.0028(7) 0.0024(7)
N19 0.0231(10) 0.0197(10) 0.0202(10) 0.0026(8) -0.0057(8) -0.0028(8)
N20 0.0213(10) 0.0186(10) 0.0180(10) 0.0010(7) -0.0048(7) 0.0002(7)
N21 0.0220(10) 0.0158(9) 0.0184(10) -0.0023(7) -0.0034(7) -0.0010(7)
N22 0.0244(10) 0.0153(9) 0.0213(10) 0.0002(7) -0.0041(8) -0.0023(7)
N23 0.0211(10) 0.0199(10) 0.0226(10) -0.0024(8) -0.0048(8) 0.0009(8)
N24 0.0228(10) 0.0206(10) 0.0261(11) -0.0040(8) -0.0043(8) 0.0012(8)
N25 0.0231(11) 0.0275(11) 0.0336(12) -0.0024(8) 0.0004(9) 0.0010(9)
N26 0.0226(10) 0.0284(12) 0.0370(13) -0.0009(9) 0.0017(9) -0.0009(9)
N27 0.0215(10) 0.0183(10) 0.0230(11) -0.0019(8) -0.0036(8) 0.0012(8)
N28 0.0267(10) 0.0179(10) 0.0236(11) -0.0020(8) -0.0058(8) 0.0004(8)
C1 0.0190(11) 0.0207(12) 0.0210(12) 0.0021(9) -0.0017(9) 0.0018(9)
C2 0.0266(12) 0.0251(12) 0.0207(12) 0.0055(10) -0.0012(9) 0.0002(10)
C3 0.0389(15) 0.0270(13) 0.0228(13) 0.0072(11) -0.0062(11) -0.0012(10)
C4 0.0501(17) 0.0375(16) 0.0241(14) 0.0139(13) -0.0109(12) -0.0112(11)
C5 0.0525(18) 0.0486(18) 0.0172(13) 0.0188(14) -0.0050(12) 0.0013(12)
C6 0.0491(17) 0.0377(16) 0.0266(15) 0.0101(13) -0.0018(12) 0.0093(12)
C7 0.0343(14) 0.0287(14) 0.0246(13) 0.0018(11) -0.0013(10) 0.0054(10)
C8 0.0267(12) 0.0271(13) 0.0168(12) 0.0002(10) -0.0030(9) -0.0006(9)
C9 0.0286(13) 0.0310(14) 0.0193(12) 0.0047(10) -0.0016(10) 0.0000(10)
C10 0.0303(14) 0.062(2) 0.0260(14) 0.0050(13) -0.0055(11) -0.0115(13)
C11 0.0390(16) 0.077(2) 0.0253(15) 0.0158(15) -0.0040(12) -0.0189(15)
C12 0.0308(14) 0.068(2) 0.0244(14) 0.0133(14) -0.0003(11) -0.0034(13)
C13 0.0301(14) 0.0504(18) 0.0296(15) 0.0027(12) -0.0047(11) 0.0001(13)
C14 0.0324(14) 0.0317(14) 0.0265(14) 0.0002(11) -0.0046(11) -0.0010(11)
C15 0.0273(12) 0.0222(12) 0.0273(13) 0.0009(10) -0.0055(10) -0.0067(10)
C16 0.0398(15) 0.0215(13) 0.0374(15) -0.0085(11) -0.0144(12) 0.0031(11)
C17 0.0218(12) 0.0229(12) 0.0288(13) 0.0036(9) -0.0076(10) -0.0041(10)
C18 0.0221(12) 0.0247(12) 0.0230(12) -0.0010(9) -0.0052(9) -0.0039(9)
C19 0.0231(12) 0.0199(12) 0.0230(12) 0.0011(9) -0.0019(9) -0.0017(9)
C20 0.0242(12) 0.0256(13) 0.0299(14) 0.0046(10) 0.0036(10) -0.0037(10)
C21 0.0390(16) 0.0505(19) 0.0416(18) -0.0133(14) 0.0116(13) -0.0213(14)
C22 0.059(2) 0.064(2) 0.046(2) -0.0138(17) 0.0161(16) -0.0310(17)
C23 0.0473(19) 0.0483(19) 0.055(2) 0.0007(15) 0.0262(16) -0.0159(16)
C24 0.0222(14) 0.056(2) 0.056(2) 0.0024(13) 0.0082(13) -0.0007(16)
C25 0.0299(14) 0.0440(17) 0.0373(16) 0.0011(12) 0.0000(12) -0.0033(13)
C26 0.0200(11) 0.0180(11) 0.0163(11) 0.0015(9) 0.0001(8) -0.0004(9)
C27 0.0181(11) 0.0205(11) 0.0183(12) 0.0020(9) -0.0004(9) 0.0016(9)
C28 0.0221(12) 0.0218(12) 0.0224(12) -0.0006(9) -0.0026(9) 0.0001(9)
C29 0.0247(12) 0.0292(13) 0.0232(13) 0.0021(10) -0.0044(10) 0.0021(10)
C30 0.0304(13) 0.0245(13) 0.0247(13) 0.0059(10) -0.0003(10) 0.0066(10)
C31 0.0331(13) 0.0168(12) 0.0273(13) -0.0015(10) -0.0017(10) 0.0002(10)
C32 0.0232(12) 0.0220(12) 0.0196(12) -0.0019(9) -0.0012(9) -0.0005(9)
C33 0.0225(11) 0.0170(11) 0.0160(11) 0.0004(9) -0.0045(9) 0.0002(8)
C34 0.0270(12) 0.0215(12) 0.0200(12) 0.0061(9) -0.0067(9) -0.0026(9)
C35 0.0280(14) 0.0404(16) 0.0558(19) 0.0068(12) -0.0143(13) -0.0271(14)
C36 0.0302(16) 0.064(2) 0.082(3) 0.0179(15) -0.0168(16) -0.0430(19)
C37 0.0458(18) 0.0438(18) 0.069(2) 0.0206(14) -0.0223(16) -0.0329(16)
C38 0.0453(17) 0.0255(14) 0.0466(18) 0.0060(12) -0.0143(13) -0.0144(12)
C39 0.0327(14) 0.0235(13) 0.0328(14) 0.0035(10) -0.0071(11) -0.0059(10)
C40 0.0210(11) 0.0256(12) 0.0211(12) -0.0004(9) -0.0028(9) -0.0044(9)
C41 0.0246(12) 0.0253(12) 0.0213(12) 0.0009(9) -0.0057(9) -0.0046(9)
C42 0.0289(14) 0.0333(15) 0.0379(16) 0.0045(11) 0.0036(11) -0.0028(12)
C43 0.0333(15) 0.0363(16) 0.0451(17) 0.0135(12) -0.0023(12) -0.0080(13)
C44 0.0429(15) 0.0240(13) 0.0295(14) 0.0064(11) -0.0123(11) -0.0059(10)
C45 0.0319(13) 0.0263(13) 0.0288(14) -0.0009(10) -0.0097(11) -0.0008(10)
C46 0.0216(12) 0.0284(13) 0.0264(13) 0.0016(10) -0.0050(10) -0.0015(10)
C47 0.0257(13) 0.0202(13) 0.0556(18) -0.0052(10) -0.0094(12) 0.0073(12)
C48 0.0484(16) 0.0225(13) 0.0221(13) -0.0022(11) -0.0069(11) 0.0045(10)
C49 0.0321(15) 0.0516(18) 0.0414(17) 0.0023(13) -0.0129(12) -0.0205(14)
C50 0.0365(14) 0.0312(14) 0.0238(13) -0.0066(11) 0.0003(11) -0.0001(10)
Zr1A 0.01933(11) 0.01475(11) 0.01675(12) -0.00050(8) -0.00290(8) -0.00006(8)
Zr2A 0.01831(11) 0.01878(12) 0.02023(12) -0.00096(8) -0.00181(8) -0.00063(8)
N1A 0.0230(10) 0.0208(10) 0.0223(11) -0.0006(8) -0.0028(8) -0.0013(8)
N2A 0.0230(10) 0.0193(10) 0.0228(11) -0.0008(8) -0.0034(8) -0.0001(8)
N3A 0.0310(11) 0.0209(10) 0.0190(10) -0.0033(8) -0.0033(8) 0.0024(8)
N4A 0.0341(11) 0.0216(10) 0.0202(10) -0.0023(8) -0.0050(8) 0.0025(8)
N5A 0.0251(10) 0.0242(10) 0.0208(11) -0.0012(8) -0.0021(8) -0.0013(8)
N6A 0.0239(10) 0.0213(10) 0.0195(10) -0.0006(8) -0.0037(8) -0.0008(8)
N7A 0.0269(11) 0.0290(11) 0.0199(11) -0.0036(8) -0.0053(8) 0.0000(8)
N8A 0.0275(11) 0.0275(11) 0.0203(11) -0.0016(8) -0.0036(8) 0.0006(8)
N9A 0.0261(11) 0.0213(10) 0.0360(12) 0.0017(8) -0.0102(9) -0.0048(9)
N10A 0.0243(10) 0.0257(11) 0.0183(10) -0.0004(8) -0.0025(8) 0.0034(8)
N11A 0.0248(10) 0.0194(10) 0.0244(11) 0.0002(8) -0.0041(8) 0.0029(8)
N12A 0.0221(10) 0.0172(9) 0.0226(10) 0.0000(8) -0.0034(8) 0.0011(8)
N13A 0.0215(10) 0.0206(10) 0.0189(10) 0.0014(8) -0.0030(8) 0.0024(8)
N14A 0.0226(10) 0.0203(10) 0.0221(10) 0.0018(8) -0.0034(8) 0.0034(8)
N15A 0.0261(10) 0.0221(10) 0.0206(11) 0.0004(8) -0.0023(8) -0.0018(8)
N16A 0.0242(10) 0.0193(10) 0.0181(10) 0.0008(8) -0.0020(8) -0.0010(8)
N17A 0.0235(10) 0.0224(10) 0.0205(10) -0.0013(8) -0.0001(8) -0.0004(8)
N18A 0.0253(10) 0.0240(10) 0.0210(10) -0.0015(8) -0.0005(8) -0.0006(8)
N19A 0.0233(10) 0.0215(10) 0.0199(10) 0.0040(8) -0.0034(8) -0.0011(8)
N20A 0.0206(9) 0.0197(10) 0.0191(10) 0.0009(8) -0.0031(7) 0.0000(8)
N21A 0.0237(10) 0.0162(9) 0.0184(10) -0.0011(7) -0.0013(8) -0.0010(7)
N22A 0.0247(10) 0.0162(10) 0.0221(10) -0.0003(8) -0.0013(8) -0.0004(8)
N23A 0.0218(10) 0.0273(11) 0.0217(10) 0.0002(8) -0.0047(8) -0.0024(8)
N24A 0.0230(10) 0.0272(11) 0.0255(11) -0.0025(8) -0.0037(8) -0.0010(8)
N25A 0.0219(11) 0.0398(13) 0.0361(13) -0.0011(9) 0.0028(9) -0.0003(10)
N26A 0.0264(11) 0.0380(13) 0.0398(14) 0.0035(10) 0.0010(10) -0.0021(10)
N27A 0.0254(11) 0.0210(10) 0.0251(11) -0.0028(8) 0.0018(8) -0.0009(8)
N28A 0.0351(12) 0.0259(11) 0.0222(11) -0.0014(9) -0.0009(9) -0.0008(8)
C1A 0.0193(11) 0.0208(12) 0.0198(12) 0.0008(9) -0.0006(9) -0.0001(9)
C21A 0.0334(14) 0.0254(13) 0.0323(14) -0.0003(10) -0.0106(11) 0.0031(11)
C2A 0.0247(12) 0.0291(13) 0.0185(12) 0.0017(10) -0.0009(9) -0.0029(10)
C3A 0.0326(14) 0.0317(14) 0.0269(14) 0.0015(11) -0.0051(11) -0.0056(11)
C4A 0.0403(16) 0.0453(17) 0.0271(15) 0.0043(13) -0.0079(12) -0.0149(12)
C5A 0.0455(17) 0.061(2) 0.0195(14) 0.0090(14) -0.0066(12) -0.0062(13)
C6A 0.0524(18) 0.0445(17) 0.0233(14) 0.0025(14) -0.0034(12) 0.0061(12)
C7A 0.0385(15) 0.0324(14) 0.0221(13) -0.0022(11) -0.0040(11) 0.0006(10)
C8A 0.0261(12) 0.0195(11) 0.0188(12) 0.0026(9) -0.0025(9) -0.0009(9)
C9A 0.0276(12) 0.0204(12) 0.0205(12) -0.0003(9) 0.0004(9) -0.0035(9)
C10A 0.0295(13) 0.0290(13) 0.0222(13) -0.0020(10) -0.0020(10) -0.0022(10)
C11A 0.0387(15) 0.0291(14) 0.0221(13) -0.0030(11) 0.0012(11) -0.0011(10)
C12A 0.0374(15) 0.0314(14) 0.0307(15) -0.0107(11) 0.0041(11) -0.0046(11)
C13A 0.0337(15) 0.0410(16) 0.0345(16) -0.0110(12) -0.0048(12) -0.0074(12)
C14A 0.0374(14) 0.0344(14) 0.0222(13) -0.0081(11) -0.0067(11) -0.0011(11)
C15A 0.0333(14) 0.0194(12) 0.0409(16) -0.0009(10) -0.0082(11) -0.0026(11)
C16A 0.0327(14) 0.0274(14) 0.0397(16) -0.0044(11) -0.0105(12) 0.0008(11)
C17A 0.0265(13) 0.0297(14) 0.0344(15) 0.0069(10) -0.0106(11) -0.0084(11)
C18A 0.0228(12) 0.0250(13) 0.0340(14) -0.0027(10) -0.0062(10) -0.0030(10)
C19A 0.0215(11) 0.0220(12) 0.0211(12) 0.0025(9) -0.0019(9) 0.0010(9)
C20A 0.0227(12) 0.0230(12) 0.0251(13) 0.0030(9) -0.0017(9) 0.0035(10)
C22A 0.0415(16) 0.0236(13) 0.0441(17) 0.0009(11) -0.0124(13) 0.0040(12)
C23A 0.0391(15) 0.0282(14) 0.0322(15) 0.0084(11) -0.0065(11) 0.0094(11)
C24A 0.0304(13) 0.0350(14) 0.0249(13) 0.0061(11) -0.0063(10) 0.0030(11)
C25A 0.0269(12) 0.0253(13) 0.0235(13) 0.0032(10) -0.0028(10) 0.0011(10)
C26A 0.0264(12) 0.0169(11) 0.0208(12) 0.0012(9) -0.0014(9) -0.0009(9)
C27A 0.0327(13) 0.0196(12) 0.0241(13) 0.0036(10) 0.0023(10) 0.0000(10)
C28A 0.0340(15) 0.0561(19) 0.0262(14) 0.0110(13) -0.0040(11) 0.0015(13)
C29A 0.0386(17) 0.068(2) 0.0385(18) 0.0253(15) 0.0031(13) 0.0069(15)
C30A 0.067(2) 0.0395(17) 0.0324(17) 0.0182(15) 0.0127(15) -0.0022(13)
C31A 0.062(2) 0.0388(17) 0.0293(16) -0.0066(14) 0.0055(14) -0.0111(12)
C32A 0.0424(16) 0.0304(14) 0.0293(15) -0.0091(12) 0.0031(12) -0.0091(11)
C33A 0.0252(12) 0.0190(11) 0.0151(11) 0.0007(9) -0.0009(9) 0.0018(9)
C34A 0.0293(12) 0.0196(12) 0.0163(12) 0.0043(9) -0.0004(9) 0.0011(9)
C35A 0.0363(15) 0.0374(16) 0.0528(19) 0.0117(12) -0.0179(13) -0.0224(14)
C36A 0.0355(16) 0.0447(18) 0.056(2) 0.0209(13) -0.0160(14) -0.0208(15)
C37A 0.0465(16) 0.0230(13) 0.0298(14) 0.0116(11) 0.0046(12) -0.0012(11)
C38A 0.0422(17) 0.0196(14) 0.070(2) -0.0014(12) 0.0068(15) -0.0105(13)
C39A 0.0274(14) 0.0234(14) 0.061(2) -0.0012(11) 0.0053(13) -0.0091(13)
C40A 0.0197(12) 0.0338(14) 0.0247(13) 0.0040(10) -0.0045(9) -0.0050(10)
C41A 0.0253(12) 0.0331(14) 0.0239(13) 0.0057(10) -0.0079(10) -0.0065(10)
C42A 0.0314(14) 0.0413(16) 0.0315(15) 0.0109(12) -0.0023(11) -0.0063(12)
C43A 0.0370(15) 0.0473(18) 0.0342(16) 0.0177(13) -0.0040(12) -0.0093(13)
C44A 0.0453(16) 0.0329(15) 0.0346(15) 0.0105(12) -0.0181(13) -0.0108(12)
C45A 0.0328(14) 0.0328(15) 0.0386(16) 0.0030(11) -0.0111(12) -0.0039(12)
C46A 0.0279(13) 0.0332(14) 0.0340(15) 0.0083(11) -0.0053(11) -0.0058(11)
C47A 0.0282(14) 0.0276(14) 0.0529(18) -0.0076(11) 0.0006(12) 0.0003(12)
C48A 0.0554(18) 0.0248(13) 0.0247(14) -0.0030(12) 0.0014(12) 0.0016(10)
C49A 0.0457(17) 0.0542(19) 0.0311(16) -0.0053(14) -0.0043(13) -0.0134(13)
C50A 0.0453(16) 0.0364(15) 0.0255(14) -0.0032(12) 0.0039(12) -0.0021(11)
Cl1 0.077(2) 0.0678(19) 0.0477(17) 0.0210(15) 0.0134(15) 0.0055(15)
Cl2 0.061(2) 0.0524(16) 0.0445(15) -0.0176(14) 0.0021(13) -0.0008(13)
C25S 0.048(6) 0.051(6) 0.040(5) 0.011(5) -0.010(5) -0.002(4)
Cl3 0.0656(19) 0.0556(18) 0.0608(16) 0.0213(14) -0.0219(13) -0.0144(14)
Cl4 0.077(2) 0.157(4) 0.057(2) 0.022(2) -0.0135(16) -0.049(2)
C26S 0.044(6) 0.079(8) 0.078(8) 0.021(5) -0.008(5) -0.035(7)
C1S 0.0385(16) 0.0365(16) 0.058(2) 0.0031(13) -0.0189(14) -0.0094(14)
C2S 0.0341(15) 0.0507(19) 0.0380(17) -0.0108(13) -0.0093(12) 0.0028(14)
C3S 0.0302(15) 0.055(2) 0.0495(19) 0.0025(13) -0.0126(13) -0.0191(15)
C4S 0.0496(19) 0.0336(17) 0.084(3) -0.0050(14) -0.0389(19) -0.0006(17)
C5S 0.0379(17) 0.082(3) 0.0431(19) -0.0263(17) -0.0168(14) 0.0194(18)
C6S 0.0308(15) 0.075(2) 0.0408(18) -0.0004(15) -0.0075(13) -0.0202(17)
C7S 0.042(3) 0.068(4) 0.070(4) 0.005(3) -0.027(3) 0.010(3)
C8S 0.049(5) 0.083(5) 0.066(5) -0.007(4) -0.029(4) 0.008(4)
C9S 0.039(3) 0.054(3) 0.059(3) -0.001(2) -0.022(2) -0.016(2)
C10S 0.043(3) 0.062(3) 0.061(3) -0.014(2) -0.022(2) 0.006(2)
C11S 0.033(2) 0.081(3) 0.045(3) -0.005(2) 0.000(2) -0.012(2)
C12S 0.028(3) 0.096(6) 0.085(5) 0.005(3) -0.011(3) -0.005(4)
C13S 0.050(4) 0.033(3) 0.039(4) 0.005(3) 0.003(3) 0.000(3)
C14S 0.034(4) 0.040(5) 0.044(5) -0.005(3) -0.002(3) 0.005(4)
C15S 0.041(4) 0.042(5) 0.030(4) -0.013(4) -0.003(3) 0.000(3)
C16S 0.050(7) 0.048(8) 0.054(9) -0.008(6) 0.007(6) -0.005(6)
C17S 0.046(5) 0.034(4) 0.037(5) 0.008(3) -0.001(4) -0.002(3)
C18S 0.060(6) 0.031(4) 0.023(5) 0.010(4) 0.002(4) 0.000(3)
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'
Cl Cl 0.1484 0.1585 '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'
Zr Zr -2.9673 0.5597 '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
_geom_angle_publ_flag
N2 Zr1 N6 . . 134.97(7) ?
N2 Zr1 N10 . . 73.39(6) ?
N2 Zr1 N12 . . 70.76(6) ?
N2 Zr1 N16 . . 136.58(6) ?
N2 Zr1 N20 . . 80.56(6) ?
N6 Zr1 N10 . . 75.26(6) ?
N6 Zr1 N12 . . 141.40(6) ?
N6 Zr1 N16 . . 72.74(6) ?
N6 Zr1 N20 . . 73.79(6) ?
N9 Zr1 N2 . . 119.12(7) ?
N9 Zr1 N6 . . 90.53(7) ?
N9 Zr1 N10 . . 87.31(7) ?
N9 Zr1 N12 . . 99.17(7) ?
N9 Zr1 N16 . . 86.27(7) ?
N9 Zr1 N20 . . 160.32(7) ?
N12 Zr1 N10 . . 141.97(6) ?
N16 Zr1 N10 . . 147.26(6) ?
N16 Zr1 N12 . . 70.77(6) ?
N20 Zr1 N10 . . 99.73(6) ?
N20 Zr1 N12 . . 86.62(6) ?
N20 Zr1 N16 . . 77.86(6) ?
N13 Zr2 N21 . . 79.81(7) ?
N13 Zr2 N27 . . 94.79(7) ?
N17 Zr2 N13 . . 74.01(6) ?
N17 Zr2 N21 . . 77.41(6) ?
N17 Zr2 N27 . . 151.53(6) ?
N23 Zr2 N13 . . 89.81(7) ?
N23 Zr2 N17 . . 88.12(6) ?
N23 Zr2 N21 . . 164.03(6) ?
N23 Zr2 N27 . . 118.47(7) ?
N24 Zr2 N13 . . 94.29(7) ?
N24 Zr2 N17 . . 122.35(7) ?
N24 Zr2 N21 . . 157.26(7) ?
N24 Zr2 N23 . . 34.62(6) ?
N24 Zr2 N27 . . 83.88(7) ?
N27 Zr2 N21 . . 74.84(6) ?
N28 Zr2 N13 . . 155.40(7) ?
N28 Zr2 N17 . . 84.68(7) ?
N28 Zr2 N21 . . 83.74(7) ?
N28 Zr2 N23 . . 101.82(7) ?
N28 Zr2 N24 . . 107.64(8) ?
N28 Zr2 N27 . . 98.43(7) ?
C1 N1 N2 . . 103.28(18) ?
N1 N2 Zr1 . . 124.70(14) ?
N3 N2 Zr1 . . 123.62(14) ?
N3 N2 N1 . . 111.29(17) ?
N2 N3 N4 . . 107.58(18) ?
N3 N4 C1 . . 105.93(18) ?
C8 N5 N6 . . 104.20(18) ?
N5 N6 Zr1 . . 122.93(13) ?
N7 N6 Zr1 . . 123.18(14) ?
N7 N6 N5 . . 110.12(18) ?
N8 N7 N6 . . 108.37(18) ?
N7 N8 C8 . . 105.84(19) ?
C15 N9 Zr1 . . 105.05(14) ?
C16 N9 Zr1 . . 142.02(17) ?
C16 N9 C15 . . 112.93(19) ?
Zr1 N10 H10 . . 95.9(17) ?
C17 N10 Zr1 . . 119.92(13) ?
C17 N10 H10 . . 105.3(18) ?
C18 N10 Zr1 . . 116.27(14) ?
C18 N10 H10 . . 108.6(18) ?
C18 N10 C17 . . 108.88(17) ?
N12 N11 C19 . . 104.57(18) ?
N11 N12 Zr1 . . 127.83(14) ?
N13 N12 Zr1 . . 122.40(14) ?
N13 N12 N11 . . 109.37(17) ?
N12 N13 Zr2 . . 143.33(15) ?
N12 N13 N14 . . 110.20(18) ?
N14 N13 Zr2 . . 105.68(13) ?
N13 N14 C19 . . 104.20(18) ?
N16 N15 C26 . . 104.27(17) ?
N15 N16 Zr1 . . 120.39(13) ?
N17 N16 Zr1 . . 129.65(13) ?
N17 N16 N15 . . 109.33(16) ?
N16 N17 Zr2 . . 134.22(13) ?
N16 N17 N18 . . 110.00(17) ?
N18 N17 Zr2 . . 114.01(13) ?
N17 N18 C26 . . 104.36(17) ?
N20 N19 C33 . . 104.64(18) ?
N19 N20 Zr1 . . 117.06(13) ?
N21 N20 Zr1 . . 133.38(14) ?
N21 N20 N19 . . 109.53(17) ?
N20 N21 Zr2 . . 131.62(14) ?
N20 N21 N22 . . 109.52(17) ?
N22 N21 Zr2 . . 117.40(13) ?
C33 N22 N21 . . 104.26(18) ?
N24 N23 Zr2 . . 69.49(11) ?
C40 N23 Zr2 . . 171.55(16) ?
C40 N23 N24 . . 104.30(18) ?
N23 N24 Zr2 . . 75.89(11) ?
N25 N24 Zr2 . . 170.93(16) ?
N25 N24 N23 . . 111.00(18) ?
N24 N25 N26 . . 107.97(18) ?
N25 N26 C40 . . 106.70(19) ?
Zr2 N27 H27 . . 105.1(18) ?
C47 N27 Zr2 . . 115.91(14) ?
C47 N27 H27 . . 106.9(18) ?
C48 N27 Zr2 . . 115.04(14) ?
C48 N27 H27 . . 103.6(18) ?
C48 N27 C47 . . 109.16(19) ?
C49 N28 Zr2 . . 114.57(16) ?
C49 N28 C50 . . 111.3(2) ?
C50 N28 Zr2 . . 133.88(16) ?
N1 C1 N4 . . 111.9(2) ?
N1 C1 C2 . . 124.0(2) ?
N4 C1 C2 . . 124.0(2) ?
C3 C2 C1 . . 119.9(2) ?
C3 C2 C7 . . 119.6(2) ?
C7 C2 C1 . . 120.5(2) ?
C2 C3 H3 . . 119.8 ?
C2 C3 C4 . . 120.3(2) ?
C4 C3 H3 . . 119.8 ?
C3 C4 H4 . . 120.2 ?
C5 C4 C3 . . 119.7(3) ?
C5 C4 H4 . . 120.2 ?
C4 C5 H5 . . 119.8 ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C5 C6 H6 . . 119.9 ?
C5 C6 C7 . . 120.3(3) ?
C7 C6 H6 . . 119.9 ?
C2 C7 H7 . . 120.1 ?
C6 C7 C2 . . 119.8(3) ?
C6 C7 H7 . . 120.1 ?
N5 C8 N8 . . 111.5(2) ?
N5 C8 C9 . . 123.7(2) ?
N8 C8 C9 . . 124.8(2) ?
C10 C9 C8 . . 120.1(2) ?
C14 C9 C8 . . 120.6(2) ?
C14 C9 C10 . . 119.2(2) ?
C9 C10 H10A . . 119.8 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10A . . 119.8 ?
C10 C11 H11 . . 119.9 ?
C12 C11 C10 . . 120.1(3) ?
C12 C11 H11 . . 119.9 ?
C11 C12 H12 . . 120.0 ?
C11 C12 C13 . . 120.0(3) ?
C13 C12 H12 . . 120.0 ?
C12 C13 H13 . . 119.9 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C9 C14 H14 . . 119.9 ?
C13 C14 C9 . . 120.1(3) ?
C13 C14 H14 . . 119.9 ?
N9 C15 H15A . . 109.5 ?
N9 C15 H15B . . 109.5 ?
N9 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N9 C16 H16A . . 109.5 ?
N9 C16 H16B . . 109.5 ?
N9 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N10 C17 H17A . . 109.5 ?
N10 C17 H17B . . 109.5 ?
N10 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N10 C18 H18A . . 109.5 ?
N10 C18 H18B . . 109.5 ?
N10 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N11 C19 C20 . . 125.7(2) ?
N14 C19 N11 . . 111.6(2) ?
N14 C19 C20 . . 122.7(2) ?
C21 C20 C19 . . 120.7(2) ?
C21 C20 C25 . . 119.5(2) ?
C25 C20 C19 . . 119.8(2) ?
C20 C21 H21 . . 119.9 ?
C20 C21 C22 . . 120.2(3) ?
C22 C21 H21 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C23 C22 C21 . . 120.2(3) ?
C23 C22 H22 . . 119.9 ?
C22 C23 H23 . . 120.1 ?
C22 C23 C24 . . 119.7(3) ?
C24 C23 H23 . . 120.1 ?
C23 C24 H24 . . 119.6 ?
C25 C24 C23 . . 120.8(3) ?
C25 C24 H24 . . 119.6 ?
C20 C25 H25 . . 120.3 ?
C24 C25 C20 . . 119.5(3) ?
C24 C25 H25 . . 120.3 ?
N15 C26 C27 . . 124.95(19) ?
N18 C26 N15 . . 112.05(18) ?
N18 C26 C27 . . 123.0(2) ?
C28 C27 C26 . . 119.4(2) ?
C32 C27 C26 . . 121.3(2) ?
C32 C27 C28 . . 119.4(2) ?
C27 C28 H28 . . 119.9 ?
C29 C28 C27 . . 120.1(2) ?
C29 C28 H28 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C28 C29 C30 . . 120.2(2) ?
C30 C29 H29 . . 119.9 ?
C29 C30 H30 . . 120.0 ?
C29 C30 C31 . . 120.0(2) ?
C31 C30 H30 . . 120.0 ?
C30 C31 H31 . . 119.9 ?
C32 C31 C30 . . 120.1(2) ?
C32 C31 H31 . . 119.9 ?
C27 C32 H32 . . 119.9 ?
C31 C32 C27 . . 120.2(2) ?
C31 C32 H32 . . 119.9 ?
N19 C33 C34 . . 124.9(2) ?
N22 C33 N19 . . 112.1(2) ?
N22 C33 C34 . . 123.1(2) ?
C35 C34 C33 . . 120.7(2) ?
C35 C34 C39 . . 119.6(2) ?
C39 C34 C33 . . 119.6(2) ?
C34 C35 H35 . . 120.3 ?
C34 C35 C36 . . 119.5(3) ?
C36 C35 H35 . . 120.3 ?
C35 C36 H36 . . 119.6 ?
C37 C36 C35 . . 120.7(3) ?
C37 C36 H36 . . 119.6 ?
C36 C37 H37 . . 120.1 ?
C38 C37 C36 . . 119.9(3) ?
C38 C37 H37 . . 120.1 ?
C37 C38 H38 . . 119.9 ?
C37 C38 C39 . . 120.2(3) ?
C39 C38 H38 . . 119.9 ?
C34 C39 H39 . . 119.9 ?
C38 C39 C34 . . 120.2(2) ?
C38 C39 H39 . . 119.9 ?
N23 C40 N26 . . 110.0(2) ?
N23 C40 C41 . . 126.4(2) ?
N26 C40 C41 . . 123.5(2) ?
C42 C41 C40 . . 120.3(2) ?
C46 C41 C40 . . 120.8(2) ?
C46 C41 C42 . . 118.9(2) ?
C41 C42 H42 . . 119.7 ?
C43 C42 C41 . . 120.6(2) ?
C43 C42 H42 . . 119.7 ?
C42 C43 H43 . . 119.9 ?
C44 C43 C42 . . 120.2(3) ?
C44 C43 H43 . . 119.9 ?
C43 C44 H44 . . 120.1 ?
C43 C44 C45 . . 119.9(2) ?
C45 C44 H44 . . 120.1 ?
C44 C45 H45 . . 119.9 ?
C46 C45 C44 . . 120.3(2) ?
C46 C45 H45 . . 119.9 ?
C41 C46 H46 . . 119.9 ?
C45 C46 C41 . . 120.2(2) ?
C45 C46 H46 . . 119.9 ?
N27 C47 H47A . . 109.5 ?
N27 C47 H47B . . 109.5 ?
N27 C47 H47C . . 109.5 ?
H47A C47 H47B . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
N27 C48 H48A . . 109.5 ?
N27 C48 H48B . . 109.5 ?
N27 C48 H48C . . 109.5 ?
H48A C48 H48B . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N28 C49 H49A . . 109.5 ?
N28 C49 H49B . . 109.5 ?
N28 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
N28 C50 H50A . . 109.5 ?
N28 C50 H50B . . 109.5 ?
N28 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N2A Zr1A N6A . . 135.77(7) ?
N2A Zr1A N10A . . 74.36(7) ?
N2A Zr1A N12A . . 137.39(6) ?
N2A Zr1A N16A . . 71.45(6) ?
N2A Zr1A N20A . . 80.57(7) ?
N6A Zr1A N10A . . 72.87(7) ?
N6A Zr1A N12A . . 72.47(7) ?
N6A Zr1A N16A . . 141.64(7) ?
N6A Zr1A N20A . . 76.90(6) ?
N9A Zr1A N2A . . 114.04(8) ?
N9A Zr1A N6A . . 94.15(8) ?
N9A Zr1A N10A . . 88.78(7) ?
N9A Zr1A N12A . . 88.63(7) ?
N9A Zr1A N16A . . 95.60(8) ?
N9A Zr1A N20A . . 164.65(7) ?
N12A Zr1A N10A . . 144.95(6) ?
N16A Zr1A N10A . . 144.23(6) ?
N16A Zr1A N12A . . 70.78(6) ?
N16A Zr1A N20A . . 84.41(6) ?
N20A Zr1A N10A . . 100.20(7) ?
N20A Zr1A N12A . . 76.85(6) ?
N13A Zr2A N17A . . 74.78(7) ?
N13A Zr2A N21A . . 76.58(6) ?
N13A Zr2A N27A . . 151.06(7) ?
N21A Zr2A N17A . . 80.90(7) ?
N23A Zr2A N13A . . 87.66(7) ?
N23A Zr2A N17A . . 83.96(7) ?
N23A Zr2A N21A . . 160.50(7) ?
N23A Zr2A N27A . . 117.29(7) ?
N24A Zr2A N13A . . 122.34(7) ?
N24A Zr2A N17A . . 90.66(7) ?
N24A Zr2A N21A . . 156.60(7) ?
N24A Zr2A N23A . . 34.83(7) ?
N24A Zr2A N27A . . 82.91(7) ?
N27A Zr2A N17A . . 92.54(7) ?
N27A Zr2A N21A . . 75.76(7) ?
N28A Zr2A N13A . . 86.95(8) ?
N28A Zr2A N17A . . 160.63(8) ?
N28A Zr2A N21A . . 88.76(8) ?
N28A Zr2A N23A . . 101.97(8) ?
N28A Zr2A N24A . . 104.79(8) ?
N28A Zr2A N27A . . 100.78(8) ?
C1A N1A N2A . . 103.40(18) ?
N1A N2A Zr1A . . 123.14(14) ?
N3A N2A Zr1A . . 125.37(15) ?
N3A N2A N1A . . 111.47(18) ?
N2A N3A N4A . . 107.23(18) ?
N3A N4A C1A . . 106.12(18) ?
C8A N5A N6A . . 103.64(18) ?
N5A N6A Zr1A . . 121.77(14) ?
N7A N6A Zr1A . . 126.71(14) ?
N7A N6A N5A . . 110.71(18) ?
N8A N7A N6A . . 108.19(18) ?
N7A N8A C8A . . 105.85(19) ?
C15A N9A Zr1A . . 135.77(17) ?
C15A N9A C16A . . 110.9(2) ?
C16A N9A Zr1A . . 113.32(15) ?
Zr1A N10A H10B . . 97.7(18) ?
C17A N10A Zr1A . . 120.15(14) ?
C17A N10A H10B . . 104.6(18) ?
C18A N10A Zr1A . . 114.89(15) ?
C18A N10A H10B . . 109.3(18) ?
C18A N10A C17A . . 108.66(18) ?
N12A N11A C19A . . 104.34(18) ?
N11A N12A Zr1A . . 121.09(14) ?
N13A N12A Zr1A . . 129.15(14) ?
N13A N12A N11A . . 109.39(17) ?
N12A N13A Zr2A . . 135.17(14) ?
N12A N13A N14A . . 110.03(17) ?
N14A N13A Zr2A . . 112.03(13) ?
C19A N14A N13A . . 103.92(18) ?
N16A N15A C26A . . 104.48(18) ?
N15A N16A Zr1A . . 121.02(14) ?
N17A N16A Zr1A . . 129.28(14) ?
N17A N16A N15A . . 109.69(18) ?
N16A N17A Zr2A . . 137.44(15) ?
N16A N17A N18A . . 109.70(18) ?
N18A N17A Zr2A . . 112.34(14) ?
N17A N18A C26A . . 104.23(18) ?
N20A N19A C33A . . 104.74(18) ?
N19A N20A Zr1A . . 116.80(14) ?
N21A N20A Zr1A . . 133.03(14) ?
N21A N20A N19A . . 109.55(18) ?
N20A N21A Zr2A . . 132.39(14) ?
N20A N21A N22A . . 109.38(18) ?
N22A N21A Zr2A . . 117.53(14) ?
C33A N22A N21A . . 104.56(18) ?
N24A N23A Zr2A . . 69.52(12) ?
C40A N23A Zr2A . . 168.90(17) ?
C40A N23A N24A . . 104.53(19) ?
N23A N24A Zr2A . . 75.64(12) ?
N25A N24A Zr2A . . 168.83(17) ?
N25A N24A N23A . . 110.8(2) ?
N24A N25A N26A . . 108.0(2) ?
N25A N26A C40A . . 106.9(2) ?
Zr2A N27A H27A . . 108.1(19) ?
C47A N27A Zr2A . . 114.18(15) ?
C47A N27A H27A . . 105.0(18) ?
C47A N27A C48A . . 109.9(2) ?
C48A N27A Zr2A . . 115.15(15) ?
C48A N27A H27A . . 103.3(19) ?
C49A N28A Zr2A . . 118.14(17) ?
C50A N28A Zr2A . . 130.06(18) ?
C50A N28A C49A . . 110.7(2) ?
N1A C1A N4A . . 111.8(2) ?
N1A C1A C2A . . 123.8(2) ?
N4A C1A C2A . . 124.4(2) ?
C20A C21A H21A . . 119.9 ?
C22A C21A H21A . . 119.9 ?
C22A C21A C20A . . 120.2(2) ?
C3A C2A C1A . . 119.8(2) ?
C3A C2A C7A . . 119.4(2) ?
C7A C2A C1A . . 120.8(2) ?
C2A C3A H3A . . 119.8 ?
C4A C3A C2A . . 120.3(3) ?
C4A C3A H3A . . 119.8 ?
C3A C4A H4A . . 119.9 ?
C5A C4A C3A . . 120.2(3) ?
C5A C4A H4A . . 119.9 ?
C4A C5A H5A . . 119.9 ?
C4A C5A C6A . . 120.2(3) ?
C6A C5A H5A . . 119.9 ?
C5A C6A H6A . . 119.9 ?
C5A C6A C7A . . 120.2(3) ?
C7A C6A H6A . . 119.9 ?
C2A C7A H7A . . 120.2 ?
C6A C7A C2A . . 119.6(3) ?
C6A C7A H7A . . 120.2 ?
N5A C8A N8A . . 111.6(2) ?
N5A C8A C9A . . 125.1(2) ?
N8A C8A C9A . . 123.2(2) ?
C10A C9A C8A . . 120.2(2) ?
C10A C9A C14A . . 119.0(2) ?
C14A C9A C8A . . 120.8(2) ?
C9A C10A H10C . . 119.7 ?
C11A C10A C9A . . 120.7(2) ?
C11A C10A H10C . . 119.7 ?
C10A C11A H11A . . 120.0 ?
C12A C11A C10A . . 120.0(2) ?
C12A C11A H11A . . 120.0 ?
C11A C12A H12A . . 120.1 ?
C13A C12A C11A . . 119.9(2) ?
C13A C12A H12A . . 120.1 ?
C12A C13A H13A . . 119.7 ?
C12A C13A C14A . . 120.5(2) ?
C14A C13A H13A . . 119.7 ?
C9A C14A H14A . . 120.0 ?
C13A C14A C9A . . 119.9(2) ?
C13A C14A H14A . . 120.0 ?
N9A C15A H15D . . 109.5 ?
N9A C15A H15E . . 109.5 ?
N9A C15A H15F . . 109.5 ?
H15D C15A H15E . . 109.5 ?
H15D C15A H15F . . 109.5 ?
H15E C15A H15F . . 109.5 ?
N9A C16A H16D . . 109.5 ?
N9A C16A H16E . . 109.5 ?
N9A C16A H16F . . 109.5 ?
H16D C16A H16E . . 109.5 ?
H16D C16A H16F . . 109.5 ?
H16E C16A H16F . . 109.5 ?
N10A C17A H17D . . 109.5 ?
N10A C17A H17E . . 109.5 ?
N10A C17A H17F . . 109.5 ?
H17D C17A H17E . . 109.5 ?
H17D C17A H17F . . 109.5 ?
H17E C17A H17F . . 109.5 ?
N10A C18A H18D . . 109.5 ?
N10A C18A H18E . . 109.5 ?
N10A C18A H18F . . 109.5 ?
H18D C18A H18E . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
N11A C19A C20A . . 124.8(2) ?
N14A C19A N11A . . 112.32(19) ?
N14A C19A C20A . . 122.8(2) ?
C21A C20A C19A . . 120.0(2) ?
C21A C20A C25A . . 119.7(2) ?
C25A C20A C19A . . 120.3(2) ?
C21A C22A H22A . . 120.0 ?
C21A C22A C23A . . 120.0(2) ?
C23A C22A H22A . . 120.0 ?
C22A C23A H23A . . 120.0 ?
C24A C23A C22A . . 120.1(2) ?
C24A C23A H23A . . 120.0 ?
C23A C24A H24A . . 120.0 ?
C23A C24A C25A . . 120.1(2) ?
C25A C24A H24A . . 120.0 ?
C20A C25A C24A . . 119.9(2) ?
C20A C25A H25A . . 120.1 ?
C24A C25A H25A . . 120.1 ?
N15A C26A C27A . . 123.7(2) ?
N18A C26A N15A . . 111.9(2) ?
N18A C26A C27A . . 124.4(2) ?
C28A C27A C26A . . 121.5(2) ?
C28A C27A C32A . . 119.4(2) ?
C32A C27A C26A . . 119.1(2) ?
C27A C28A H28A . . 120.1 ?
C27A C28A C29A . . 119.7(3) ?
C29A C28A H28A . . 120.1 ?
C28A C29A H29A . . 119.8 ?
C30A C29A C28A . . 120.4(3) ?
C30A C29A H29A . . 119.8 ?
C29A C30A H30A . . 119.8 ?
C29A C30A C31A . . 120.5(3) ?
C31A C30A H30A . . 119.8 ?
C30A C31A H31A . . 120.4 ?
C30A C31A C32A . . 119.1(3) ?
C32A C31A H31A . . 120.4 ?
C27A C32A H32A . . 119.6 ?
C31A C32A C27A . . 120.8(3) ?
C31A C32A H32A . . 119.6 ?
N19A C33A C34A . . 124.5(2) ?
N22A C33A N19A . . 111.8(2) ?
N22A C33A C34A . . 123.7(2) ?
C35A C34A C33A . . 121.4(2) ?
C35A C34A C39A . . 119.5(2) ?
C39A C34A C33A . . 119.1(2) ?
C34A C35A H35A . . 119.9 ?
C34A C35A C36A . . 120.2(3) ?
C36A C35A H35A . . 119.9 ?
C35A C36A H36A . . 119.8 ?
C37A C36A C35A . . 120.3(3) ?
C37A C36A H36A . . 119.8 ?
C36A C37A H37A . . 120.1 ?
C36A C37A C38A . . 119.9(3) ?
C38A C37A H37A . . 120.1 ?
C37A C38A H38A . . 119.9 ?
C37A C38A C39A . . 120.3(3) ?
C39A C38A H38A . . 119.9 ?
C34A C39A C38A . . 119.8(3) ?
C34A C39A H39A . . 120.1 ?
C38A C39A H39A . . 120.1 ?
N23A C40A N26A . . 109.8(2) ?
N23A C40A C41A . . 126.3(2) ?
N26A C40A C41A . . 123.9(2) ?
C42A C41A C40A . . 120.2(2) ?
C46A C41A C40A . . 120.8(2) ?
C46A C41A C42A . . 119.0(2) ?
C41A C42A H42A . . 119.9 ?
C43A C42A C41A . . 120.2(3) ?
C43A C42A H42A . . 119.9 ?
C42A C43A H43A . . 119.7 ?
C42A C43A C44A . . 120.6(3) ?
C44A C43A H43A . . 119.7 ?
C43A C44A H44A . . 120.1 ?
C45A C44A C43A . . 119.8(3) ?
C45A C44A H44A . . 120.1 ?
C44A C45A H45A . . 120.1 ?
C44A C45A C46A . . 119.7(3) ?
C46A C45A H45A . . 120.1 ?
C41A C46A H46A . . 119.6 ?
C45A C46A C41A . . 120.7(2) ?
C45A C46A H46A . . 119.6 ?
N27A C47A H47D . . 109.5 ?
N27A C47A H47E . . 109.5 ?
N27A C47A H47F . . 109.5 ?
H47D C47A H47E . . 109.5 ?
H47D C47A H47F . . 109.5 ?
H47E C47A H47F . . 109.5 ?
N27A C48A H48D . . 109.5 ?
N27A C48A H48E . . 109.5 ?
N27A C48A H48F . . 109.5 ?
H48D C48A H48E . . 109.5 ?
H48D C48A H48F . . 109.5 ?
H48E C48A H48F . . 109.5 ?
N28A C49A H49D . . 109.5 ?
N28A C49A H49E . . 109.5 ?
N28A C49A H49F . . 109.5 ?
H49D C49A H49E . . 109.5 ?
H49D C49A H49F . . 109.5 ?
H49E C49A H49F . . 109.5 ?
N28A C50A H50D . . 109.5 ?
N28A C50A H50E . . 109.5 ?
N28A C50A H50F . . 109.5 ?
H50D C50A H50E . . 109.5 ?
H50D C50A H50F . . 109.5 ?
H50E C50A H50F . . 109.5 ?
Cl1 C25S H25B . . 109.5 ?
Cl1 C25S H25C . . 109.5 ?
Cl2 C25S Cl1 . . 110.9(6) ?
Cl2 C25S H25B . . 109.5 ?
Cl2 C25S H25C . . 109.5 ?
H25B C25S H25C . . 108.0 ?
Cl3 C26S H26A . . 108.7 ?
Cl3 C26S H26B . . 108.7 ?
Cl4 C26S Cl3 . . 114.2(5) ?
Cl4 C26S H26A . . 108.7 ?
Cl4 C26S H26B . . 108.7 ?
H26A C26S H26B . . 107.6 ?
C2S C1S H1S . . 119.7 ?
C6S C1S H1S . . 119.7 ?
C6S C1S C2S . . 120.7(3) ?
C1S C2S H2S . . 120.2 ?
C3S C2S C1S . . 119.5(3) ?
C3S C2S H2S . . 120.2 ?
C2S C3S H3S . . 119.9 ?
C2S C3S C4S . . 120.2(3) ?
C4S C3S H3S . . 119.9 ?
C3S C4S H4S . . 120.1 ?
C5S C4S C3S . . 119.8(3) ?
C5S C4S H4S . . 120.1 ?
C4S C5S H5S . . 119.9 ?
C6S C5S C4S . . 120.2(3) ?
C6S C5S H5S . . 119.9 ?
C1S C6S C5S . . 119.7(3) ?
C1S C6S H6S . . 120.2 ?
C5S C6S H6S . . 120.2 ?
C8S C7S H7S . . 120.0 ?
C8S C7S C12S . . 120.0 ?
C12S C7S H7S . . 120.0 ?
C7S C8S H8S . . 120.0 ?
C7S C8S C9S . . 120.0 ?
C9S C8S H8S . . 120.0 ?
C8S C9S H9S . . 120.0 ?
C10S C9S C8S . . 120.0 ?
C10S C9S H9S . . 120.0 ?
C9S C10S H10S . . 120.0 ?
C9S C10S C11S . . 120.0 ?
C11S C10S H10S . . 120.0 ?
C10S C11S H11S . . 120.0 ?
C10S C11S C12S . . 120.0 ?
C12S C11S H11S . . 120.0 ?
C7S C12S H12S . . 120.0 ?
C11S C12S C7S . . 120.0 ?
C11S C12S H12S . . 120.0 ?
C14S C13S H13S . . 120.0 ?
C14S C13S C18S . . 120.0 ?
C18S C13S H13S . . 120.0 ?
C13S C14S H14S . . 120.0 ?
C15S C14S C13S . . 120.0 ?
C15S C14S H14S . . 120.0 ?
C14S C15S H15S . . 120.0 ?
C14S C15S C16S . . 120.0 ?
C16S C15S H15S . . 120.0 ?
C15S C16S H16S . . 120.0 ?
C17S C16S C15S . . 120.0 ?
C17S C16S H16S . . 120.0 ?
C16S C17S H17S . . 120.0 ?
C16S C17S C18S . . 120.0 ?
C18S C17S H17S . . 120.0 ?
C13S C18S H18S . . 120.0 ?
C17S C18S C13S . . 120.0 ?
C17S C18S H18S . . 120.0 ?
C20S C19S H19S . . 120.0 ?
C20S C19S C24S . . 120.0 ?
C24S C19S H19S . . 120.0 ?
C19S C20S H20S . . 120.0 ?
C19S C20S C21S . . 120.0 ?
C21S C20S H20S . . 120.0 ?
C20S C21S H21S . . 120.0 ?
C22S C21S C20S . . 120.0 ?
C22S C21S H21S . . 120.0 ?
C21S C22S H22S . . 120.0 ?
C23S C22S C21S . . 120.0 ?
C23S C22S H22S . . 120.0 ?
C22S C23S H23S . . 120.0 ?
C22S C23S C24S . . 120.0 ?
C24S C23S H23S . . 120.0 ?
C19S C24S H24S . . 120.0 ?
C23S C24S C19S . . 120.0 ?
C23S C24S H24S . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N2 . 2.2935(18) y
Zr1 N6 . 2.3340(19) y
Zr1 N9 . 1.9798(19) y
Zr1 N10 . 2.4073(19) y
Zr1 N12 . 2.3829(18) y
Zr1 N16 . 2.3741(18) y
Zr1 N20 . 2.3699(19) y
Zr2 N13 . 2.3115(19) y
Zr2 N17 . 2.3085(17) y
Zr2 N21 . 2.3227(18) y
Zr2 N23 . 2.3027(19) y
Zr2 N24 . 2.2238(19) y
Zr2 N27 . 2.3218(19) y
Zr2 N28 . 1.975(2) y
N1 N2 . 1.343(3) ?
N1 C1 . 1.332(3) ?
N2 N3 . 1.328(3) ?
N3 N4 . 1.328(3) ?
N4 C1 . 1.343(3) ?
N5 N6 . 1.341(3) ?
N5 C8 . 1.327(3) ?
N6 N7 . 1.333(3) ?
N7 N8 . 1.317(3) ?
N8 C8 . 1.347(3) ?
N9 C15 . 1.463(3) ?
N9 C16 . 1.449(3) ?
N10 H10 . 0.847(16) ?
N10 C17 . 1.484(3) ?
N10 C18 . 1.474(3) ?
N11 N12 . 1.328(3) ?
N11 C19 . 1.341(3) ?
N12 N13 . 1.316(3) ?
N13 N14 . 1.328(3) ?
N14 C19 . 1.336(3) ?
N15 N16 . 1.332(2) ?
N15 C26 . 1.342(3) ?
N16 N17 . 1.325(2) ?
N17 N18 . 1.326(2) ?
N18 C26 . 1.335(3) ?
N19 N20 . 1.325(3) ?
N19 C33 . 1.338(3) ?
N20 N21 . 1.325(2) ?
N21 N22 . 1.336(3) ?
N22 C33 . 1.333(3) ?
N23 N24 . 1.349(3) ?
N23 C40 . 1.338(3) ?
N24 N25 . 1.307(3) ?
N25 N26 . 1.331(3) ?
N26 C40 . 1.348(3) ?
N27 H27 . 0.843(16) ?
N27 C47 . 1.485(3) ?
N27 C48 . 1.484(3) ?
N28 C49 . 1.457(3) ?
N28 C50 . 1.463(3) ?
C1 C2 . 1.469(3) ?
C2 C3 . 1.386(4) ?
C2 C7 . 1.394(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.387(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.385(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.374(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.387(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.459(3) ?
C9 C10 . 1.392(4) ?
C9 C14 . 1.389(3) ?
C10 H10A . 0.9500 ?
C10 C11 . 1.380(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.377(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.384(4) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.379(4) ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.475(3) ?
C20 C21 . 1.384(4) ?
C20 C25 . 1.390(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.389(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.365(5) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.382(5) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.381(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.464(3) ?
C27 C28 . 1.396(3) ?
C27 C32 . 1.391(3) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.381(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.382(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.386(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.381(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.470(3) ?
C34 C35 . 1.379(4) ?
C34 C39 . 1.386(3) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.388(4) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.373(4) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.368(4) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.384(4) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.466(3) ?
C41 C42 . 1.392(3) ?
C41 C46 . 1.392(3) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.379(4) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.377(4) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.384(4) ?
C45 H45 . 0.9500 ?
C45 C46 . 1.380(3) ?
C46 H46 . 0.9500 ?
C47 H47A . 0.9800 ?
C47 H47B . 0.9800 ?
C47 H47C . 0.9800 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
Zr1A N2A . 2.2856(19) y
Zr1A N6A . 2.3073(19) y
Zr1A N9A . 1.987(2) y
Zr1A N10A . 2.4095(19) y
Zr1A N12A . 2.3907(18) y
Zr1A N16A . 2.3651(19) y
Zr1A N20A . 2.3822(19) y
Zr2A N13A . 2.2969(18) y
Zr2A N17A . 2.336(2) y
Zr2A N21A . 2.3166(19) y
Zr2A N23A . 2.290(2) y
Zr2A N24A . 2.214(2) y
Zr2A N27A . 2.3145(19) y
Zr2A N28A . 1.989(2) y
N1A N2A . 1.338(3) ?
N1A C1A . 1.330(3) ?
N2A N3A . 1.325(3) ?
N3A N4A . 1.330(3) ?
N4A C1A . 1.337(3) ?
N5A N6A . 1.347(3) ?
N5A C8A . 1.332(3) ?
N6A N7A . 1.327(3) ?
N7A N8A . 1.323(3) ?
N8A C8A . 1.348(3) ?
N9A C15A . 1.450(3) ?
N9A C16A . 1.466(3) ?
N10A H10B . 0.847(16) ?
N10A C17A . 1.487(3) ?
N10A C18A . 1.479(3) ?
N11A N12A . 1.327(3) ?
N11A C19A . 1.343(3) ?
N12A N13A . 1.325(3) ?
N13A N14A . 1.335(3) ?
N14A C19A . 1.332(3) ?
N15A N16A . 1.326(3) ?
N15A C26A . 1.337(3) ?
N16A N17A . 1.319(3) ?
N17A N18A . 1.331(3) ?
N18A C26A . 1.336(3) ?
N19A N20A . 1.324(3) ?
N19A C33A . 1.337(3) ?
N20A N21A . 1.324(3) ?
N21A N22A . 1.333(3) ?
N22A C33A . 1.332(3) ?
N23A N24A . 1.350(3) ?
N23A C40A . 1.338(3) ?
N24A N25A . 1.305(3) ?
N25A N26A . 1.332(3) ?
N26A C40A . 1.347(3) ?
N27A H27A . 0.849(16) ?
N27A C47A . 1.485(3) ?
N27A C48A . 1.486(3) ?
N28A C49A . 1.461(3) ?
N28A C50A . 1.461(3) ?
C1A C2A . 1.472(3) ?
C21A H21A . 0.9500 ?
C21A C20A . 1.386(3) ?
C21A C22A . 1.382(3) ?
C2A C3A . 1.388(3) ?
C2A C7A . 1.394(3) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.381(4) ?
C4A H4A . 0.9500 ?
C4A C5A . 1.376(4) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.377(4) ?
C6A H6A . 0.9500 ?
C6A C7A . 1.393(4) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.470(3) ?
C9A C10A . 1.389(3) ?
C9A C14A . 1.391(3) ?
C10A H10C . 0.9500 ?
C10A C11A . 1.384(3) ?
C11A H11A . 0.9500 ?
C11A C12A . 1.379(4) ?
C12A H12A . 0.9500 ?
C12A C13A . 1.375(4) ?
C13A H13A . 0.9500 ?
C13A C14A . 1.390(4) ?
C14A H14A . 0.9500 ?
C15A H15D . 0.9800 ?
C15A H15E . 0.9800 ?
C15A H15F . 0.9800 ?
C16A H16D . 0.9800 ?
C16A H16E . 0.9800 ?
C16A H16F . 0.9800 ?
C17A H17D . 0.9800 ?
C17A H17E . 0.9800 ?
C17A H17F . 0.9800 ?
C18A H18D . 0.9800 ?
C18A H18E . 0.9800 ?
C18A H18F . 0.9800 ?
C19A C20A . 1.467(3) ?
C20A C25A . 1.389(3) ?
C22A H22A . 0.9500 ?
C22A C23A . 1.385(4) ?
C23A H23A . 0.9500 ?
C23A C24A . 1.379(4) ?
C24A H24A . 0.9500 ?
C24A C25A . 1.389(3) ?
C25A H25A . 0.9500 ?
C26A C27A . 1.466(3) ?
C27A C28A . 1.380(4) ?
C27A C32A . 1.386(4) ?
C28A H28A . 0.9500 ?
C28A C29A . 1.384(4) ?
C29A H29A . 0.9500 ?
C29A C30A . 1.374(5) ?
C30A H30A . 0.9500 ?
C30A C31A . 1.378(5) ?
C31A H31A . 0.9500 ?
C31A C32A . 1.383(4) ?
C32A H32A . 0.9500 ?
C33A C34A . 1.472(3) ?
C34A C35A . 1.370(4) ?
C34A C39A . 1.386(4) ?
C35A H35A . 0.9500 ?
C35A C36A . 1.390(4) ?
C36A H36A . 0.9500 ?
C36A C37A . 1.367(4) ?
C37A H37A . 0.9500 ?
C37A C38A . 1.369(4) ?
C38A H38A . 0.9500 ?
C38A C39A . 1.391(4) ?
C39A H39A . 0.9500 ?
C40A C41A . 1.462(4) ?
C41A C42A . 1.392(3) ?
C41A C46A . 1.385(4) ?
C42A H42A . 0.9500 ?
C42A C43A . 1.371(4) ?
C43A H43A . 0.9500 ?
C43A C44A . 1.384(4) ?
C44A H44A . 0.9500 ?
C44A C45A . 1.380(4) ?
C45A H45A . 0.9500 ?
C45A C46A . 1.384(4) ?
C46A H46A . 0.9500 ?
C47A H47D . 0.9800 ?
C47A H47E . 0.9800 ?
C47A H47F . 0.9800 ?
C48A H48D . 0.9800 ?
C48A H48E . 0.9800 ?
C48A H48F . 0.9800 ?
C49A H49D . 0.9800 ?
C49A H49E . 0.9800 ?
C49A H49F . 0.9800 ?
C50A H50D . 0.9800 ?
C50A H50E . 0.9800 ?
C50A H50F . 0.9800 ?
Cl1 C25S . 1.736(11) ?
Cl2 C25S . 1.732(11) ?
C25S H25B . 0.9900 ?
C25S H25C . 0.9900 ?
Cl3 C26S . 1.735(7) ?
Cl4 C26S . 1.705(7) ?
C26S H26A . 0.9900 ?
C26S H26B . 0.9900 ?
C1S H1S . 0.9500 ?
C1S C2S . 1.383(4) ?
C1S C6S . 1.363(5) ?
C2S H2S . 0.9500 ?
C2S C3S . 1.363(4) ?
C3S H3S . 0.9500 ?
C3S C4S . 1.378(5) ?
C4S H4S . 0.9500 ?
C4S C5S . 1.376(5) ?
C5S H5S . 0.9500 ?
C5S C6S . 1.372(5) ?
C6S H6S . 0.9500 ?
C7S H7S . 0.9500 ?
C7S C8S . 1.3900 ?
C7S C12S . 1.3900 ?
C8S H8S . 0.9500 ?
C8S C9S . 1.3900 ?
C9S H9S . 0.9500 ?
C9S C10S . 1.3900 ?
C10S H10S . 0.9500 ?
C10S C11S . 1.3900 ?
C11S H11S . 0.9500 ?
C11S C12S . 1.3900 ?
C12S H12S . 0.9500 ?
C13S H13S . 0.9500 ?
C13S C14S . 1.3900 ?
C13S C18S . 1.3900 ?
C14S H14S . 0.9500 ?
C14S C15S . 1.3900 ?
C15S H15S . 0.9500 ?
C15S C16S . 1.3900 ?
C16S H16S . 0.9500 ?
C16S C17S . 1.3900 ?
C17S H17S . 0.9500 ?
C17S C18S . 1.3900 ?
C18S H18S . 0.9500 ?
C19S H19S . 0.9500 ?
C19S C20S . 1.3900 ?
C19S C24S . 1.3900 ?
C20S H20S . 0.9500 ?
C20S C21S . 1.3900 ?
C21S H21S . 0.9500 ?
C21S C22S . 1.3900 ?
C22S H22S . 0.9500 ?
C22S C23S . 1.3900 ?
C23S H23S . 0.9500 ?
C23S C24S . 1.3900 ?
C24S H24S . 0.9500 ?
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
_geom_hbond_publ_flag
N10 H10 N5 . 0.847(16) 1.961(19) 2.732(3) 151(2) yes
N27 H27 N22 . 0.843(16) 2.35(2) 2.965(3) 130(2) yes
N10A H10B N5A . 0.847(16) 2.16(2) 2.902(3) 145(2) yes
N27A H27A N22A . 0.849(16) 2.33(2) 2.940(3) 129(2) yes
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zr1 N2 N3 N4 . . . . 172.54(14) ?
Zr1 N6 N7 N8 . . . . -158.33(15) ?
Zr1 N12 N13 Zr2 . . . . -18.5(3) ?
Zr1 N12 N13 N14 . . . . 174.03(13) ?
Zr1 N16 N17 Zr2 . . . . 26.3(3) ?
Zr1 N16 N17 N18 . . . . -170.36(14) ?
Zr1 N20 N21 Zr2 . . . . 16.6(3) ?
Zr1 N20 N21 N22 . . . . -177.97(14) ?
Zr2 N13 N14 C19 . . . . -172.49(14) ?
Zr2 N17 N18 C26 . . . . 166.46(14) ?
Zr2 N21 N22 C33 . . . . 167.53(13) ?
Zr2 N23 N24 N25 . . . . 173.82(19) ?
N1 N2 N3 N4 . . . . -0.5(2) ?
N1 C1 C2 C3 . . . . -10.5(4) ?
N1 C1 C2 C7 . . . . 169.5(2) ?
N2 N1 C1 N4 . . . . 0.1(2) ?
N2 N1 C1 C2 . . . . 179.4(2) ?
N2 N3 N4 C1 . . . . 0.5(2) ?
N3 N4 C1 N1 . . . . -0.4(3) ?
N3 N4 C1 C2 . . . . -179.6(2) ?
N4 C1 C2 C3 . . . . 168.7(2) ?
N4 C1 C2 C7 . . . . -11.3(4) ?
N5 N6 N7 N8 . . . . 0.3(2) ?
N5 C8 C9 C10 . . . . 155.0(3) ?
N5 C8 C9 C14 . . . . -22.7(4) ?
N6 N5 C8 N8 . . . . 1.3(3) ?
N6 N5 C8 C9 . . . . -176.4(2) ?
N6 N7 N8 C8 . . . . 0.5(3) ?
N7 N8 C8 N5 . . . . -1.2(3) ?
N7 N8 C8 C9 . . . . 176.5(2) ?
N8 C8 C9 C10 . . . . -22.4(4) ?
N8 C8 C9 C14 . . . . 159.8(2) ?
N11 N12 N13 Zr2 . . . . 168.14(18) ?
N11 N12 N13 N14 . . . . 0.7(2) ?
N11 C19 C20 C21 . . . . -6.1(4) ?
N11 C19 C20 C25 . . . . 175.3(2) ?
N12 N11 C19 N14 . . . . 0.7(2) ?
N12 N11 C19 C20 . . . . -178.0(2) ?
N12 N13 N14 C19 . . . . -0.2(2) ?
N13 N14 C19 N11 . . . . -0.3(2) ?
N13 N14 C19 C20 . . . . 178.5(2) ?
N14 C19 C20 C21 . . . . 175.3(3) ?
N14 C19 C20 C25 . . . . -3.3(4) ?
N15 N16 N17 Zr2 . . . . -163.00(15) ?
N15 N16 N17 N18 . . . . 0.4(2) ?
N15 C26 C27 C28 . . . . 168.6(2) ?
N15 C26 C27 C32 . . . . -12.3(3) ?
N16 N15 C26 N18 . . . . -0.4(2) ?
N16 N15 C26 C27 . . . . 177.5(2) ?
N16 N17 N18 C26 . . . . -0.6(2) ?
N17 N18 C26 N15 . . . . 0.6(2) ?
N17 N18 C26 C27 . . . . -177.3(2) ?
N18 C26 C27 C28 . . . . -13.7(3) ?
N18 C26 C27 C32 . . . . 165.4(2) ?
N19 N20 N21 Zr2 . . . . -165.14(14) ?
N19 N20 N21 N22 . . . . 0.3(2) ?
N19 C33 C34 C35 . . . . -9.1(4) ?
N19 C33 C34 C39 . . . . 172.0(2) ?
N20 N19 C33 N22 . . . . 0.1(2) ?
N20 N19 C33 C34 . . . . 177.9(2) ?
N20 N21 N22 C33 . . . . -0.3(2) ?
N21 N22 C33 N19 . . . . 0.1(2) ?
N21 N22 C33 C34 . . . . -177.77(19) ?
N22 C33 C34 C35 . . . . 168.5(2) ?
N22 C33 C34 C39 . . . . -10.4(3) ?
N23 N24 N25 N26 . . . . 0.2(3) ?
N23 C40 C41 C42 . . . . -176.3(2) ?
N23 C40 C41 C46 . . . . 5.3(4) ?
N24 N23 C40 N26 . . . . 0.1(3) ?
N24 N23 C40 C41 . . . . -177.8(2) ?
N24 N25 N26 C40 . . . . -0.1(3) ?
N25 N26 C40 N23 . . . . 0.0(3) ?
N25 N26 C40 C41 . . . . 178.0(2) ?
N26 C40 C41 C42 . . . . 6.0(4) ?
N26 C40 C41 C46 . . . . -172.4(2) ?
C1 N1 N2 Zr1 . . . . -172.68(14) ?
C1 N1 N2 N3 . . . . 0.3(2) ?
C1 C2 C3 C4 . . . . 179.7(2) ?
C1 C2 C7 C6 . . . . -180.0(2) ?
C2 C3 C4 C5 . . . . 0.4(4) ?
C3 C2 C7 C6 . . . . 0.0(4) ?
C3 C4 C5 C6 . . . . -0.3(4) ?
C4 C5 C6 C7 . . . . 0.0(4) ?
C5 C6 C7 C2 . . . . 0.1(4) ?
C7 C2 C3 C4 . . . . -0.2(4) ?
C8 N5 N6 Zr1 . . . . 157.72(15) ?
C8 N5 N6 N7 . . . . -1.0(2) ?
C8 C9 C10 C11 . . . . -177.8(3) ?
C8 C9 C14 C13 . . . . 178.7(2) ?
C9 C10 C11 C12 . . . . -0.7(5) ?
C10 C9 C14 C13 . . . . 1.0(4) ?
C10 C11 C12 C13 . . . . 0.5(5) ?
C11 C12 C13 C14 . . . . 0.4(4) ?
C12 C13 C14 C9 . . . . -1.2(4) ?
C14 C9 C10 C11 . . . . 0.0(4) ?
C19 N11 N12 Zr1 . . . . -173.71(14) ?
C19 N11 N12 N13 . . . . -0.8(2) ?
C19 C20 C21 C22 . . . . -179.0(3) ?
C19 C20 C25 C24 . . . . 179.3(3) ?
C20 C21 C22 C23 . . . . -0.2(5) ?
C21 C20 C25 C24 . . . . 0.7(4) ?
C21 C22 C23 C24 . . . . 0.4(6) ?
C22 C23 C24 C25 . . . . 0.0(5) ?
C23 C24 C25 C20 . . . . -0.5(5) ?
C25 C20 C21 C22 . . . . -0.3(5) ?
C26 N15 N16 Zr1 . . . . 171.73(13) ?
C26 N15 N16 N17 . . . . 0.0(2) ?
C26 C27 C28 C29 . . . . 179.2(2) ?
C26 C27 C32 C31 . . . . -178.8(2) ?
C27 C28 C29 C30 . . . . 0.1(4) ?
C28 C27 C32 C31 . . . . 0.3(3) ?
C28 C29 C30 C31 . . . . -0.5(4) ?
C29 C30 C31 C32 . . . . 0.9(4) ?
C30 C31 C32 C27 . . . . -0.8(4) ?
C32 C27 C28 C29 . . . . 0.0(3) ?
C33 N19 N20 Zr1 . . . . 178.37(13) ?
C33 N19 N20 N21 . . . . -0.2(2) ?
C33 C34 C35 C36 . . . . -178.9(3) ?
C33 C34 C39 C38 . . . . 178.3(2) ?
C34 C35 C36 C37 . . . . 0.9(5) ?
C35 C34 C39 C38 . . . . -0.6(4) ?
C35 C36 C37 C38 . . . . -1.1(6) ?
C36 C37 C38 C39 . . . . 0.5(5) ?
C37 C38 C39 C34 . . . . 0.4(4) ?
C39 C34 C35 C36 . . . . 0.0(4) ?
C40 N23 N24 Zr2 . . . . -173.99(16) ?
C40 N23 N24 N25 . . . . -0.2(2) ?
C40 C41 C42 C43 . . . . -178.2(2) ?
C40 C41 C46 C45 . . . . 178.9(2) ?
C41 C42 C43 C44 . . . . -0.7(4) ?
C42 C41 C46 C45 . . . . 0.5(4) ?
C42 C43 C44 C45 . . . . 0.5(4) ?
C43 C44 C45 C46 . . . . 0.3(4) ?
C44 C45 C46 C41 . . . . -0.8(4) ?
C46 C41 C42 C43 . . . . 0.2(4) ?
Zr1A N2A N3A N4A . . . . -178.42(14) ?
Zr1A N6A N7A N8A . . . . -169.47(14) ?
Zr1A N12A N13A Zr2A . . . . -28.4(3) ?
Zr1A N12A N13A N14A . . . . 172.70(14) ?
Zr1A N16A N17A Zr2A . . . . 7.3(3) ?
Zr1A N16A N17A N18A . . . . 178.01(14) ?
Zr1A N20A N21A Zr2A . . . . -19.6(3) ?
Zr1A N20A N21A N22A . . . . 170.46(14) ?
Zr2A N13A N14A C19A . . . . -163.67(14) ?
Zr2A N17A N18A C26A . . . . 173.46(14) ?
Zr2A N21A N22A C33A . . . . -171.94(13) ?
Zr2A N23A N24A N25A . . . . -170.44(19) ?
Zr2A N23A C40A N26A . . . . 56.7(9) ?
Zr2A N23A C40A C41A . . . . -124.2(8) ?
Zr2A N24A N25A N26A . . . . -123.9(9) ?
N1A N2A N3A N4A . . . . 0.4(3) ?
N1A C1A C2A C3A . . . . 1.8(4) ?
N1A C1A C2A C7A . . . . -177.6(2) ?
N2A N1A C1A N4A . . . . 0.0(2) ?
N2A N1A C1A C2A . . . . -179.5(2) ?
N2A N3A N4A C1A . . . . -0.4(2) ?
N3A N4A C1A N1A . . . . 0.3(3) ?
N3A N4A C1A C2A . . . . 179.8(2) ?
N4A C1A C2A C3A . . . . -177.6(2) ?
N4A C1A C2A C7A . . . . 3.0(4) ?
N5A N6A N7A N8A . . . . 0.3(3) ?
N5A C8A C9A C10A . . . . 156.5(2) ?
N5A C8A C9A C14A . . . . -21.9(4) ?
N6A N5A C8A N8A . . . . 0.7(3) ?
N6A N5A C8A C9A . . . . -177.4(2) ?
N6A N7A N8A C8A . . . . 0.1(2) ?
N7A N8A C8A N5A . . . . -0.5(3) ?
N7A N8A C8A C9A . . . . 177.6(2) ?
N8A C8A C9A C10A . . . . -21.4(4) ?
N8A C8A C9A C14A . . . . 160.3(2) ?
N11A N12A N13A Zr2A . . . . 158.69(16) ?
N11A N12A N13A N14A . . . . -0.2(2) ?
N11A C19A C20A C21A . . . . 10.1(4) ?
N11A C19A C20A C25A . . . . -171.0(2) ?
N12A N11A C19A N14A . . . . 0.4(3) ?
N12A N11A C19A C20A . . . . -175.9(2) ?
N12A N13A N14A C19A . . . . 0.4(2) ?
N13A N14A C19A N11A . . . . -0.5(3) ?
N13A N14A C19A C20A . . . . 175.9(2) ?
N14A C19A C20A C21A . . . . -165.9(2) ?
N14A C19A C20A C25A . . . . 13.0(4) ?
N15A N16A N17A Zr2A . . . . -171.18(16) ?
N15A N16A N17A N18A . . . . -0.5(2) ?
N15A C26A C27A C28A . . . . -161.6(2) ?
N15A C26A C27A C32A . . . . 16.8(3) ?
N16A N15A C26A N18A . . . . -0.4(2) ?
N16A N15A C26A C27A . . . . 176.6(2) ?
N16A N17A N18A C26A . . . . 0.3(2) ?
N17A N18A C26A N15A . . . . 0.1(2) ?
N17A N18A C26A C27A . . . . -176.8(2) ?
N18A C26A C27A C28A . . . . 15.0(4) ?
N18A C26A C27A C32A . . . . -166.7(2) ?
N19A N20A N21A Zr2A . . . . 170.00(14) ?
N19A N20A N21A N22A . . . . 0.1(2) ?
N19A C33A C34A C35A . . . . 0.3(4) ?
N19A C33A C34A C39A . . . . 179.9(2) ?
N20A N19A C33A N22A . . . . -0.4(2) ?
N20A N19A C33A C34A . . . . -179.8(2) ?
N20A N21A N22A C33A . . . . -0.3(2) ?
N21A N22A C33A N19A . . . . 0.5(2) ?
N21A N22A C33A C34A . . . . 179.9(2) ?
N22A C33A C34A C35A . . . . -179.1(2) ?
N22A C33A C34A C39A . . . . 0.5(3) ?
N23A N24A N25A N26A . . . . 0.0(3) ?
N23A C40A C41A C42A . . . . 176.1(2) ?
N23A C40A C41A C46A . . . . -4.7(4) ?
N24A N23A C40A N26A . . . . 0.5(3) ?
N24A N23A C40A C41A . . . . 179.5(2) ?
N24A N25A N26A C40A . . . . 0.3(3) ?
N25A N26A C40A N23A . . . . -0.5(3) ?
N25A N26A C40A C41A . . . . -179.6(2) ?
N26A C40A C41A C42A . . . . -4.9(4) ?
N26A C40A C41A C46A . . . . 174.3(2) ?
C1A N1A N2A Zr1A . . . . 178.62(14) ?
C1A N1A N2A N3A . . . . -0.2(2) ?
C1A C2A C3A C4A . . . . -179.7(2) ?
C1A C2A C7A C6A . . . . 179.4(2) ?
C21A C20A C25A C24A . . . . -1.6(4) ?
C21A C22A C23A C24A . . . . -1.0(4) ?
C2A C3A C4A C5A . . . . 0.7(4) ?
C3A C2A C7A C6A . . . . 0.0(4) ?
C3A C4A C5A C6A . . . . -0.8(4) ?
C4A C5A C6A C7A . . . . 0.5(4) ?
C5A C6A C7A C2A . . . . -0.1(4) ?
C7A C2A C3A C4A . . . . -0.3(4) ?
C8A N5A N6A Zr1A . . . . 169.77(14) ?
C8A N5A N6A N7A . . . . -0.6(2) ?
C8A C9A C10A C11A . . . . -176.9(2) ?
C8A C9A C14A C13A . . . . 177.7(2) ?
C9A C10A C11A C12A . . . . -0.7(4) ?
C10A C9A C14A C13A . . . . -0.6(4) ?
C10A C11A C12A C13A . . . . -1.0(4) ?
C11A C12A C13A C14A . . . . 1.8(4) ?
C12A C13A C14A C9A . . . . -1.0(4) ?
C14A C9A C10A C11A . . . . 1.5(4) ?
C19A N11A N12A Zr1A . . . . -173.70(14) ?
C19A N11A N12A N13A . . . . -0.1(2) ?
C19A C20A C25A C24A . . . . 179.5(2) ?
C20A C21A C22A C23A . . . . -0.8(4) ?
C22A C21A C20A C19A . . . . -179.0(2) ?
C22A C21A C20A C25A . . . . 2.1(4) ?
C22A C23A C24A C25A . . . . 1.5(4) ?
C23A C24A C25A C20A . . . . -0.2(4) ?
C26A N15A N16A Zr1A . . . . -178.14(14) ?
C26A N15A N16A N17A . . . . 0.5(2) ?
C26A C27A C28A C29A . . . . 178.1(3) ?
C26A C27A C32A C31A . . . . -177.5(2) ?
C27A C28A C29A C30A . . . . -0.9(5) ?
C28A C27A C32A C31A . . . . 0.9(4) ?
C28A C29A C30A C31A . . . . 1.5(5) ?
C29A C30A C31A C32A . . . . -0.9(5) ?
C30A C31A C32A C27A . . . . -0.3(4) ?
C32A C27A C28A C29A . . . . -0.2(4) ?
C33A N19A N20A Zr1A . . . . -171.93(13) ?
C33A N19A N20A N21A . . . . 0.2(2) ?
C33A C34A C35A C36A . . . . -179.6(3) ?
C33A C34A C39A C38A . . . . 179.3(3) ?
C34A C35A C36A C37A . . . . 0.1(5) ?
C35A C34A C39A C38A . . . . -1.1(4) ?
C35A C36A C37A C38A . . . . -0.6(5) ?
C36A C37A C38A C39A . . . . 0.2(5) ?
C37A C38A C39A C34A . . . . 0.6(5) ?
C39A C34A C35A C36A . . . . 0.8(4) ?
C40A N23A N24A Zr2A . . . . 170.16(17) ?
C40A N23A N24A N25A . . . . -0.3(3) ?
C40A C41A C42A C43A . . . . 178.6(2) ?
C40A C41A C46A C45A . . . . -179.2(2) ?
C41A C42A C43A C44A . . . . 0.8(4) ?
C42A C41A C46A C45A . . . . 0.0(4) ?
C42A C43A C44A C45A . . . . -0.5(4) ?
C43A C44A C45A C46A . . . . -0.1(4) ?
C44A C45A C46A C41A . . . . 0.3(4) ?
C46A C41A C42A C43A . . . . -0.5(4) ?
C1S C2S C3S C4S . . . . 0.4(4) ?
C2S C1S C6S C5S . . . . 0.0(4) ?
C2S C3S C4S C5S . . . . 0.6(4) ?
C3S C4S C5S C6S . . . . -1.3(4) ?
C4S C5S C6S C1S . . . . 1.0(4) ?
C6S C1S C2S C3S . . . . -0.7(4) ?
C7S C8S C9S C10S . . . . 0.0 ?
C8S C7S C12S C11S . . . . 0.0 ?
C8S C9S C10S C11S . . . . 0.0 ?
C9S C10S C11S C12S . . . . 0.0 ?
C10S C11S C12S C7S . . . . 0.0 ?
C12S C7S C8S C9S . . . . 0.0 ?
C13S C14S C15S C16S . . . . 0.0 ?
C14S C13S C18S C17S . . . . 0.0 ?
C14S C15S C16S C17S . . . . 0.0 ?
C15S C16S C17S C18S . . . . 0.0 ?
C16S C17S C18S C13S . . . . 0.0 ?
C18S C13S C14S C15S . . . . 0.0 ?
C19S C20S C21S C22S . . . . 0.0 ?
C20S C19S C24S C23S . . . . 0.0 ?
C20S C21S C22S C23S . . . . 0.0 ?
C21S C22S C23S C24S . . . . 0.0 ?
C22S C23S C24S C19S . . . . 0.0 ?
C24S C19S C20S C21S . . . . 0.0 ?