#------------------------------------------------------------------------------
#$Date: 2021-04-27 08:01:49 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022364.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_2022364
loop_
_publ_author_name
'Chaudhary, Karan'
'Trivedi, Manoj'
'Masram, Dhanraj T.'
'Rath, Nigam P.'
_publ_section_title
;
Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene
ligands
;
_journal_coeditor_code YD3016
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229621004162
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Zn2 {(C9 H13 O2 P) (C17 H14 O P) Fe}2 Cl2]'
_chemical_formula_moiety 'C52 H54 Cl2 Fe2 O6 P4 Zn2'
_chemical_formula_sum 'C52 H54 Cl2 Fe2 O6 P4 Zn2'
_chemical_formula_weight 1212.17
_chemical_name_systematic
;
Bis[\m-(tert-butyl)(1'-diphenylphosphinoylferrocen-1-yl)phosphinato-\
\k^3^O,O':O'']bis[chloridozinc(II)]
;
_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 geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 83.078(2)
_cell_angle_beta 87.002(2)
_cell_angle_gamma 70.848(3)
_cell_formula_units_Z 1
_cell_length_a 10.8762(3)
_cell_length_b 11.3163(3)
_cell_length_c 13.5343(4)
_cell_measurement_reflns_used 1320
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.5560
_cell_measurement_theta_min 3.6820
_cell_volume 1561.97(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2013)
;
_computing_publication_material
;
SHELXTL (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2013)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type 'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0597
_diffrn_reflns_av_unetI/netI 0.0836
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 23684
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.425
_diffrn_reflns_theta_min 3.406
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_standards_decay_% '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.442
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.14829
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.289
_exptl_crystal_description needle
_exptl_crystal_F_000 620
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.414
_refine_diff_density_min -0.374
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.004
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 335
_refine_ls_number_reflns 7596
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.004
_refine_ls_R_factor_all 0.0920
_refine_ls_R_factor_gt 0.0540
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1066
_refine_ls_wR_factor_ref 0.1222
_reflns_number_gt 5000
_reflns_number_total 7596
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yd3016sup1.cif
_cod_data_source_block Complex-2
_cod_database_code 2022364
_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_hkl_file
;
-14 -7 -5 4.59 8.77
-14 -7 -4 18.99 16.69
-14 -7 -3 22.96 13.76
-14 -7 -2 20.84 13.08
-14 -6 -7 -5.90 7.40
-14 -6 -6 8.39 9.98
-14 -6 -5 3.59 8.56
-14 -6 -4 14.75 12.49
-14 -6 -3 53.68 19.73
-14 -6 -2 6.66 8.76
-14 -5 -6 33.05 14.29
-14 -5 -5 0.29 7.84
-14 -5 -4 36.82 15.93
-14 -5 -3 -0.49 6.93
-14 -3 4 36.38 17.36
-13 -8 -7 34.96 16.31
-13 -8 -6 0.42 7.56
-13 -8 -5 22.78 13.15
-13 -8 -4 28.85 14.53
-13 -8 -3 6.13 10.28
-13 -8 -2 8.42 10.45
-13 -8 -1 1.18 9.64
-13 -8 0 1.20 10.78
-13 -8 1 -1.07 8.30
-13 -7 -9 29.89 14.86
-13 -7 -8 15.51 9.85
-13 -7 -7 34.84 14.70
-13 -7 -6 17.98 13.44
-13 -7 -5 1.68 7.63
-13 -7 -4 43.25 15.75
-13 -7 -3 74.43 21.32
-13 -7 -2 58.59 20.59
-13 -7 -1 13.92 12.05
-13 -7 0 60.49 20.83
-13 -6 -9 -26.58 13.86
-13 -6 -8 1.00 10.34
-13 -6 -7 12.82 12.49
-13 -6 -6 59.29 18.65
-13 -6 -5 0.61 7.02
-13 -6 -4 89.13 22.92
-13 -6 -3 73.58 21.03
-13 -6 -2 1.99 7.57
-13 -6 -1 36.48 16.17
-13 -6 6 2.95 7.56
-13 -6 7 17.32 11.80
-13 -6 8 31.90 13.71
-13 -5 -8 68.34 21.43
-13 -5 -7 7.87 8.40
-13 -5 -6 -1.86 7.01
-13 -5 -5 -4.94 7.75
-13 -5 -4 15.23 13.63
-13 -5 -3 36.43 15.09
-13 -5 -2 44.32 15.82
-13 -5 4 36.06 15.87
-13 -5 5 69.25 20.44
-13 -5 6 1.99 8.27
-13 -5 7 -8.41 9.15
-13 -4 -6 24.65 18.20
-13 -4 -6 11.69 9.01
-13 -4 -5 82.38 20.33
-13 -4 -5 77.22 24.56
-13 -4 -4 143.62 30.69
-13 -4 -4 115.79 24.73
-13 -4 -3 63.24 19.72
-13 -4 -3 69.10 22.72
-13 -4 -2 22.80 17.25
-13 -4 -1 91.09 24.91
-13 -4 0 31.60 15.25
-13 -4 1 14.38 13.12
-13 -4 2 22.64 13.39
-13 -4 2 27.73 14.82
-13 -4 3 4.50 7.86
-13 -4 4 19.26 11.91
-13 -4 5 93.90 24.99
-13 -4 6 57.23 19.56
-13 -3 -5 29.50 17.19
-13 -3 -4 9.37 10.75
-13 -3 -3 -1.77 8.58
-13 -3 -2 -2.50 8.23
-13 -3 -1 46.81 20.75
-13 -3 0 19.80 13.91
-13 -3 1 8.40 12.30
-13 -3 1 23.00 14.62
-13 -3 2 1.41 10.22
-13 -3 2 1.67 7.40
-13 -3 3 9.55 7.84
-13 -3 3 28.18 17.31
-13 -3 4 8.48 10.06
-13 -3 4 9.38 10.07
-13 -3 5 20.83 12.85
-13 -2 -4 13.95 13.81
-13 -2 -3 9.15 7.92
-13 -2 -2 29.46 16.69
-13 -2 -1 3.29 9.05
-13 -2 0 58.59 20.93
-13 -2 1 96.85 26.22
-13 -2 1 80.66 23.18
-13 -2 2 23.74 12.74
-13 -2 2 46.74 19.47
-13 -2 3 25.74 15.03
-13 -2 3 -3.23 9.15
-13 -2 4 70.50 20.27
-13 -2 4 80.06 23.98
-13 -2 5 44.91 15.47
-13 -2 6 11.44 10.96
-13 -1 -3 3.49 9.65
-13 -1 -2 24.18 14.98
-13 -1 -1 -1.88 11.39
-13 -1 0 68.19 23.12
-13 -1 0 69.99 23.05
-13 -1 1 66.04 21.97
-13 -1 1 83.36 23.82
-13 -1 2 9.45 10.52
-13 -1 2 28.70 16.86
-13 -1 3 21.24 14.21
-13 -1 4 78.68 24.62
-13 -1 5 102.09 26.88
-13 -1 6 1.96 8.13
-13 0 0 7.33 10.18
-13 0 1 40.87 19.28
-13 0 2 16.27 12.68
-13 0 3 -1.40 8.21
-13 0 4 6.36 7.39
-13 0 5 4.33 10.87
-13 0 6 26.54 13.82
-13 1 4 53.85 18.93
-13 1 5 11.58 11.17
-13 1 6 19.90 11.10
-12 -10 -5 68.44 22.71
-12 -10 -4 7.61 11.08
-12 -10 -3 36.68 18.70
-12 -10 -2 24.41 11.66
-12 -10 -1 6.72 10.10
-12 -10 0 6.58 8.03
-12 -10 1 2.97 14.38
-12 -9 -8 26.39 12.93
-12 -9 -7 2.11 13.47
-12 -9 -6 29.70 16.31
-12 -9 -5 57.20 19.55
-12 -9 -4 -2.30 12.78
-12 -9 -3 65.62 20.64
-12 -9 -2 145.23 31.34
-12 -9 -1 17.92 8.98
-12 -9 0 11.76 13.35
-12 -9 1 136.24 29.70
-12 -9 2 55.54 21.74
-12 -9 6 16.92 11.17
-12 -9 7 -5.73 8.89
-12 -8 -10 -7.55 9.53
-12 -8 -9 14.75 10.99
-12 -8 -8 11.86 10.77
-12 -8 -7 0.14 9.66
-12 -8 -6 -4.03 9.66
-12 -8 -5 14.26 13.10
-12 -8 -4 2.82 8.65
-12 -8 -3 0.05 6.77
-12 -8 -2 -0.60 7.11
-12 -8 -1 11.52 11.24
-12 -8 0 1.63 10.11
-12 -8 1 -5.59 8.97
-12 -8 2 46.31 18.56
-12 -8 4 -19.96 10.71
-12 -8 5 0.63 6.34
-12 -8 6 8.83 9.22
-12 -8 7 29.83 13.78
-12 -8 8 -2.38 7.86
-12 -7 -11 -2.56 6.58
-12 -7 -10 38.04 16.22
-12 -7 -9 44.43 16.31
-12 -7 -8 36.20 15.48
-12 -7 -7 137.32 27.74
-12 -7 -6 35.09 15.48
-12 -7 -5 4.05 7.33
-12 -7 -4 34.45 16.61
-12 -7 -3 97.41 24.27
-12 -7 -2 70.21 20.96
-12 -7 -1 -1.19 9.34
-12 -7 0 170.90 30.88
-12 -7 1 27.25 16.16
-12 -7 7 63.63 20.46
-12 -7 8 13.18 11.40
-12 -6 -11 1.11 7.05
-12 -6 -10 -35.55 15.30
-12 -6 -9 23.48 13.44
-12 -6 -8 33.46 14.17
-12 -6 -7 92.78 22.69
-12 -6 -6 23.28 12.54
-12 -6 -5 48.20 16.54
-12 -6 -4 177.30 30.32
-12 -6 -3 167.73 29.55
-12 -6 -2 56.16 17.38
-12 -6 -1 12.31 10.48
-12 -6 0 47.49 17.47
-12 -6 1 2.90 6.61
-12 -6 5 -2.25 6.10
-12 -6 6 31.29 14.16
-12 -6 7 82.45 21.39
-12 -6 8 30.06 13.53
-12 -5 -9 49.09 16.26
-12 -5 -8 42.80 15.03
-12 -5 -7 3.72 7.12
-12 -5 -6 -3.20 8.56
-12 -5 -5 3.05 8.62
-12 -5 -4 1.76 8.20
-12 -5 -3 4.19 6.59
-12 -5 -2 18.09 13.95
-12 -5 -1 8.43 9.98
-12 -5 0 -4.94 7.90
-12 -5 3 82.53 21.13
-12 -5 4 43.45 15.07
-12 -5 5 13.03 9.94
-12 -5 6 40.39 15.57
-12 -5 7 -1.56 6.92
-12 -5 8 26.71 13.28
-12 -5 9 -5.21 11.02
-12 -5 10 0.17 3.51
-12 -4 -10 0.88 10.08
-12 -4 -9 41.37 19.96
-12 -4 -8 42.22 16.90
-12 -4 -8 66.03 17.10
-12 -4 -7 5.06 7.13
-12 -4 -7 28.68 14.80
-12 -4 -6 4.03 12.23
-12 -4 -6 9.10 8.30
-12 -4 -5 61.33 21.69
-12 -4 -5 59.63 17.23
-12 -4 -4 144.00 29.75
-12 -4 -4 170.61 28.27
-12 -4 -3 37.58 16.80
-12 -4 -3 20.58 11.59
-12 -4 -2 57.92 17.04
-12 -4 -2 76.21 21.93
-12 -4 -1 86.58 22.99
-12 -4 0 13.47 12.19
-12 -4 1 192.30 32.19
-12 -4 2 155.05 29.39
-12 -4 2 135.33 27.52
-12 -4 3 79.94 21.14
-12 -4 4 13.64 11.72
-12 -4 5 97.87 23.43
-12 -4 6 153.28 29.07
-12 -4 7 20.45 13.40
-12 -4 8 15.48 11.25
-12 -4 9 27.00 12.40
-12 -4 10 13.54 11.28
-12 -3 -10 19.50 13.51
-12 -3 -9 5.11 13.41
-12 -3 -8 11.87 10.11
-12 -3 -7 -2.81 7.56
-12 -3 -6 -0.31 9.00
-12 -3 -6 34.32 15.23
-12 -3 -5 3.87 6.61
-12 -3 -5 -11.50 7.95
-12 -3 -4 34.48 13.42
-12 -3 -4 9.18 10.66
-12 -3 -3 53.48 16.06
-12 -3 -3 63.15 20.65
-12 -3 -2 11.79 11.97
-12 -3 -1 4.50 8.43
-12 -3 0 34.54 16.53
-12 -3 1 43.85 16.84
-12 -3 1 94.61 23.43
-12 -3 2 12.68 10.69
-12 -3 2 -8.11 7.60
-12 -3 3 11.70 10.80
-12 -3 3 7.96 8.81
-12 -3 4 76.81 21.78
-12 -3 4 65.45 19.48
-12 -3 5 103.25 23.85
-12 -3 5 69.31 20.66
-12 -3 6 58.06 19.30
-12 -3 7 30.97 14.33
-12 -3 8 10.24 12.26
-12 -3 9 0.62 10.60
-12 -2 -9 23.51 14.95
-12 -2 -8 1.58 7.66
-12 -2 -7 26.25 16.48
-12 -2 -6 75.22 22.17
-12 -2 -5 25.98 14.98
-12 -2 -4 5.80 11.33
-12 -2 -3 190.35 34.62
-12 -2 -2 137.58 27.82
-12 -2 -1 -8.32 9.87
-12 -2 0 33.05 15.21
-12 -2 0 52.47 18.35
-12 -2 1 148.30 28.33
-12 -2 1 123.84 27.00
-12 -2 2 88.91 24.12
-12 -2 2 62.79 18.27
-12 -2 3 2.28 8.48
-12 -2 3 19.83 13.16
-12 -2 4 23.18 13.97
-12 -2 4 24.55 14.87
-12 -2 5 0.30 7.57
-12 -2 5 17.26 13.24
-12 -2 6 7.90 9.53
-12 -2 6 18.66 11.11
-12 -2 7 3.64 9.39
-12 -2 7 -0.84 6.88
-12 -2 8 -2.26 8.01
-12 -1 -8 32.47 16.87
-12 -1 -7 7.64 9.68
-12 -1 -6 3.64 9.62
-12 -1 -5 9.70 11.84
-12 -1 -4 22.41 11.22
-12 -1 -3 58.74 20.04
-12 -1 -2 20.34 13.68
-12 -1 -1 21.55 12.60
-12 -1 -1 16.33 11.58
-12 -1 0 89.05 22.96
-12 -1 0 83.62 22.47
-12 -1 1 118.77 26.22
-12 -1 1 134.56 28.00
-12 -1 2 43.15 17.47
-12 -1 2 67.26 20.54
-12 -1 3 10.96 9.84
-12 -1 3 22.09 14.19
-12 -1 4 172.46 32.18
-12 -1 4 138.88 27.47
-12 -1 5 36.41 13.96
-12 -1 5 39.82 16.17
-12 -1 6 10.17 9.63
-12 -1 6 13.59 14.41
-12 -1 7 21.75 14.50
-12 -1 7 6.47 9.93
-12 0 -6 -6.88 9.54
-12 0 -5 46.20 19.45
-12 0 -4 54.47 20.46
-12 0 -3 14.54 13.19
-12 0 -2 21.89 12.58
-12 0 -1 16.51 12.37
-12 0 -1 39.76 16.79
-12 0 0 36.25 16.20
-12 0 0 21.47 13.21
-12 0 1 20.13 11.91
-12 0 1 30.07 15.10
-12 0 2 10.95 9.48
-12 0 2 1.23 7.71
-12 0 3 -5.11 7.77
-12 0 3 -4.34 7.49
-12 0 4 19.29 13.51
-12 0 4 16.97 12.97
-12 0 5 33.63 14.78
-12 0 5 7.85 10.74
-12 0 6 28.28 15.98
-12 0 6 -2.70 7.78
-12 0 7 19.69 11.69
-12 1 -5 138.94 30.39
-12 1 -4 117.31 27.43
-12 1 -3 54.36 21.24
-12 1 -2 3.09 7.71
-12 1 -1 54.43 18.58
-12 1 -1 15.52 13.28
-12 1 0 178.77 33.04
-12 1 0 193.84 33.64
-12 1 1 115.37 26.93
-12 1 1 95.90 24.71
-12 1 2 66.33 21.76
-12 1 2 58.94 21.19
-12 1 3 153.69 31.97
-12 1 3 160.78 31.20
-12 1 4 1.96 8.25
-12 1 4 26.31 13.96
-12 1 5 27.42 13.42
-12 1 6 22.31 12.50
-12 1 7 21.33 11.86
-12 2 -2 16.55 11.84
-12 2 -2 2.88 9.04
-12 2 -1 -0.25 8.67
-12 2 -1 38.15 16.47
-12 2 0 17.07 8.21
-12 2 0 45.04 17.64
-12 2 1 1.39 9.58
-12 2 1 7.52 13.19
-12 2 2 57.03 21.27
-12 2 2 43.50 20.30
-12 2 3 43.82 17.41
-12 2 4 -4.46 8.38
-12 2 5 23.59 13.24
-12 2 6 16.15 14.29
-12 3 -2 -1.72 8.10
-12 3 -1 33.88 16.89
-12 3 3 2.76 8.41
-12 3 4 8.16 12.67
-12 3 5 38.54 16.33
-12 3 6 31.06 15.38
-11 -11 -5 45.36 19.08
-11 -11 -4 25.39 15.73
-11 -11 -3 15.80 11.89
-11 -11 -2 45.55 21.11
-11 -11 -1 18.21 15.35
-11 -11 0 7.51 12.77
-11 -11 1 34.73 15.85
-11 -11 2 31.00 16.05
-11 -11 6 19.05 12.52
-11 -10 -8 14.22 12.29
-11 -10 -7 36.35 17.86
-11 -10 -6 222.75 36.69
-11 -10 -5 97.33 24.48
-11 -10 -4 2.79 8.03
-11 -10 -3 36.81 17.50
-11 -10 -2 73.94 21.89
-11 -10 -1 26.11 15.28
-11 -10 0 6.09 11.51
-11 -10 1 12.19 11.85
-11 -10 2 -0.17 7.05
-11 -10 3 12.53 10.51
-11 -10 4 -4.13 9.31
-11 -10 5 11.38 9.87
-11 -10 6 4.60 8.02
-11 -10 7 49.65 20.10
-11 -9 -10 19.69 13.04
-11 -9 -9 12.14 10.63
-11 -9 -8 1.44 7.43
-11 -9 -7 25.01 13.98
-11 -9 -6 86.68 24.02
-11 -9 -5 -1.25 8.98
-11 -9 -4 81.98 23.27
-11 -9 -3 150.17 29.66
-11 -9 -2 169.27 30.75
-11 -9 -1 61.99 18.76
-11 -9 0 28.24 14.21
-11 -9 1 177.53 33.05
-11 -9 2 60.84 20.57
-11 -9 3 42.62 17.33
-11 -9 3 36.32 13.71
-11 -9 4 33.37 13.27
-11 -9 5 8.66 8.16
-11 -9 6 8.81 9.46
-11 -9 7 30.61 14.03
-11 -9 8 54.64 19.46
-11 -8 -11 -1.89 7.66
-11 -8 -10 37.84 16.16
-11 -8 -9 17.09 8.95
-11 -8 -8 0.14 7.13
-11 -8 -7 42.95 18.09
-11 -8 -6 65.20 20.19
-11 -8 -5 58.74 18.86
-11 -8 -4 15.23 11.28
-11 -8 -3 12.08 12.45
-11 -8 -2 0.43 9.50
-11 -8 -1 32.79 14.94
-11 -8 0 11.58 15.20
-11 -8 1 30.48 14.26
-11 -8 2 14.38 8.27
-11 -8 2 34.35 15.52
-11 -8 3 10.96 10.86
-11 -8 3 6.23 4.76
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10 4 -3 23.48 9.73
10 4 -3 20.81 7.69
10 4 -3 14.56 9.98
10 4 -2 502.86 31.77
10 4 -2 444.35 34.93
10 4 -2 563.64 48.50
10 4 -2 475.45 35.79
10 4 -1 174.18 16.76
10 4 -1 291.19 29.07
10 4 -1 222.61 30.95
10 4 -1 257.01 27.79
10 4 0 -0.12 4.32
10 4 0 3.62 5.95
10 4 0 13.38 7.87
10 4 1 190.49 20.45
10 4 1 212.68 27.53
10 4 2 392.66 27.34
10 4 2 461.92 41.37
10 4 3 172.48 25.71
10 4 3 112.28 13.63
10 4 4 12.94 9.98
10 4 5 314.58 37.38
10 4 6 91.66 22.70
10 4 7 27.03 14.03
10 4 8 75.87 23.24
10 4 9 34.71 17.85
10 4 10 7.46 8.73
10 4 11 34.58 18.32
10 4 12 83.48 26.31
10 5 -12 11.60 10.83
10 5 -11 38.40 17.49
10 5 -10 2.01 5.41
10 5 -9 33.15 14.40
10 5 -8 7.07 6.36
10 5 -7 16.12 9.06
10 5 -7 13.46 9.15
10 5 -6 -6.05 6.87
10 5 -6 -3.90 5.17
10 5 -6 9.11 8.57
10 5 -5 10.33 6.27
10 5 -5 11.87 9.69
10 5 -5 21.02 12.26
10 5 -4 -2.19 4.79
10 5 -4 1.44 7.09
10 5 -3 45.94 10.71
10 5 -3 102.14 16.59
10 5 -3 116.86 19.21
10 5 -3 72.20 17.87
10 5 -2 209.84 22.22
10 5 -2 169.57 23.22
10 5 -2 186.61 21.93
10 5 -1 -1.06 6.12
10 5 -1 7.12 5.40
10 5 -1 7.75 6.53
10 5 0 22.88 10.17
10 5 0 3.01 3.15
10 5 0 22.70 10.93
10 5 1 33.46 8.56
10 5 1 56.13 14.57
10 5 2 89.39 12.08
10 5 2 154.06 23.97
10 5 3 169.76 26.07
10 5 4 3.25 9.62
10 5 5 417.41 43.91
10 5 6 159.89 28.47
10 5 7 74.75 21.03
10 5 8 61.72 20.74
10 5 9 28.69 15.77
10 5 10 41.20 19.15
10 5 11 20.39 11.35
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10 6 -10 -2.65 6.11
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10 6 -8 12.84 10.27
10 6 -7 60.73 17.43
10 6 -7 39.09 12.61
10 6 -7 54.19 15.01
10 6 -6 157.47 25.13
10 6 -6 138.67 23.53
10 6 -6 138.02 23.25
10 6 -5 33.67 10.85
10 6 -5 11.24 9.40
10 6 -5 15.89 8.62
10 6 -4 44.80 12.44
10 6 -4 47.01 14.29
10 6 -4 39.62 13.63
10 6 -3 71.70 14.36
10 6 -3 57.30 14.82
10 6 -2 -0.67 4.32
10 6 -2 16.40 10.29
10 6 -1 21.82 8.17
10 6 -1 34.89 12.64
10 6 0 12.84 8.18
10 6 0 13.05 10.28
10 6 1 41.21 8.72
10 6 1 73.00 16.08
10 6 1 43.46 13.97
10 6 2 53.05 14.67
10 6 3 -0.08 7.28
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10 6 5 24.01 13.06
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10 7 -10 9.70 9.24
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10 7 -8 1.52 7.55
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10 7 -7 30.56 14.24
10 7 -7 25.36 13.46
10 7 -6 95.27 20.88
10 7 -6 146.66 25.90
10 7 -6 156.19 25.14
10 7 -5 27.45 11.36
10 7 -5 20.55 10.00
10 7 -5 31.52 12.40
10 7 -4 206.47 29.41
10 7 -3 301.16 34.77
10 7 -2 -3.45 8.04
10 7 -1 19.46 7.66
10 7 -1 23.48 9.65
10 7 0 150.62 21.88
10 7 0 221.52 30.80
10 7 1 110.55 19.83
10 7 1 147.90 25.52
10 7 2 49.55 14.38
10 7 3 11.59 7.32
10 7 4 203.75 30.56
10 7 5 29.52 12.88
10 7 6 30.13 14.45
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10 7 8 117.02 26.73
10 7 9 16.45 12.35
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10 8 -9 8.17 11.28
10 8 -8 9.09 8.34
10 8 -8 8.68 9.06
10 8 -7 66.07 19.81
10 8 -7 35.78 15.52
10 8 -6 11.87 10.10
10 8 -5 -0.81 9.71
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10 8 -3 0.67 6.61
10 8 -2 6.13 7.48
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10 8 1 10.79 9.56
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10 8 5 25.66 14.65
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10 8 7 2.48 8.94
10 8 8 32.80 21.02
10 8 9 27.09 16.51
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10 9 -8 48.73 17.14
10 9 -8 67.23 21.10
10 9 -7 65.57 19.39
10 9 -6 26.51 13.66
10 9 -5 16.76 11.80
10 9 -4 147.99 28.25
10 9 -3 97.81 24.38
10 9 -2 11.01 10.75
10 9 -1 257.05 35.42
10 9 0 132.63 26.75
10 9 1 10.82 9.20
10 9 1 11.68 9.78
10 9 2 183.86 28.28
10 9 2 185.45 31.23
10 9 3 121.24 23.64
10 9 3 93.39 24.14
10 9 4 13.58 11.91
10 9 5 67.50 21.39
10 9 6 110.23 25.96
10 9 7 124.83 27.62
10 9 8 13.44 14.50
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10 9 10 2.85 10.88
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10 10 -8 14.47 12.50
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10 10 4 2.42 8.51
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10 11 0 34.32 15.06
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10 11 4 4.09 10.77
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10 12 -1 10.58 9.00
10 12 0 35.05 18.59
10 12 1 97.61 26.29
10 12 2 83.11 24.69
10 12 3 42.73 17.47
10 12 4 25.73 14.73
10 12 4 60.57 22.57
10 12 5 163.38 32.21
10 12 5 185.28 37.13
10 12 6 58.20 21.01
10 12 7 0.10 9.36
10 12 8 134.63 32.73
10 13 5 31.70 18.45
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11 -5 4 -2.14 8.36
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11 -4 4 8.26 7.30
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11 -3 3 -4.60 6.95
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11 -3 5 26.10 12.97
11 -3 6 -0.65 7.23
11 -2 -7 5.10 8.43
11 -2 -6 -17.77 11.57
11 -2 -5 31.19 13.67
11 -2 -4 161.78 29.98
11 -2 -3 13.69 9.90
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11 -2 1 23.75 12.71
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11 -2 2 29.39 18.77
11 -2 3 68.37 21.42
11 -2 3 49.42 16.91
11 -2 4 72.13 18.20
11 -2 4 64.50 22.21
11 -2 5 23.98 11.65
11 -2 5 47.94 20.89
11 -2 6 2.66 9.81
11 -2 6 26.32 14.77
11 -2 7 33.45 16.86
11 -2 8 11.12 11.31
11 -2 9 0.43 13.37
11 -1 -8 -5.88 8.77
11 -1 -7 93.13 23.74
11 -1 -6 145.89 29.40
11 -1 -5 38.50 16.23
11 -1 -4 8.97 6.57
11 -1 -3 73.73 19.06
11 -1 -2 221.64 32.18
11 -1 -1 25.19 12.50
11 -1 -1 30.79 18.29
11 -1 0 114.64 22.83
11 -1 0 170.48 33.47
11 -1 1 57.76 17.17
11 -1 1 102.64 26.18
11 -1 2 18.09 10.92
11 -1 2 20.26 13.23
11 -1 3 122.38 27.33
11 -1 3 99.23 20.95
11 -1 4 116.11 27.71
11 -1 4 136.29 23.50
11 -1 5 45.21 14.79
11 -1 5 27.97 15.39
11 -1 6 -6.43 10.36
11 -1 7 176.68 33.61
11 -1 8 129.18 29.36
11 -1 9 -0.27 7.86
11 -1 10 35.67 17.22
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11 0 -4 1.62 9.51
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11 0 -3 13.40 11.61
11 0 -2 25.62 12.14
11 0 -2 56.53 20.50
11 0 -1 5.38 5.85
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11 0 0 60.43 15.69
11 0 0 68.26 22.29
11 0 1 10.48 8.62
11 0 1 -6.35 8.22
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11 0 2 35.60 16.85
11 0 3 35.46 13.10
11 0 3 29.91 13.07
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11 0 4 3.62 5.27
11 0 5 -6.30 6.12
11 0 5 10.44 10.89
11 0 6 17.19 11.71
11 0 7 88.75 23.62
11 0 8 78.22 23.22
11 0 8 101.17 25.49
11 0 9 12.39 12.68
11 0 10 35.66 16.59
11 0 11 47.70 18.09
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11 1 -5 -1.63 10.04
11 1 -4 40.83 14.92
11 1 -4 58.64 18.58
11 1 -3 88.94 20.21
11 1 -3 76.75 21.31
11 1 -2 20.01 11.19
11 1 -2 36.14 18.80
11 1 -1 200.30 28.06
11 1 -1 164.23 29.35
11 1 0 26.86 11.87
11 1 0 13.04 11.14
11 1 1 -2.94 5.51
11 1 1 -4.56 12.93
11 1 2 51.22 13.51
11 1 2 51.18 16.63
11 1 3 93.26 17.72
11 1 3 135.06 27.93
11 1 4 183.52 32.68
11 1 4 114.44 19.50
11 1 5 26.68 13.37
11 1 6 24.22 13.61
11 1 6 52.48 18.97
11 1 7 8.56 10.62
11 1 7 39.59 15.68
11 1 8 8.59 11.97
11 1 8 -6.19 11.09
11 1 9 -0.10 8.08
11 1 9 -2.43 9.56
11 1 10 4.06 10.48
11 1 11 18.30 12.81
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11 2 -5 7.11 10.46
11 2 -4 28.21 11.79
11 2 -4 59.12 20.28
11 2 -3 75.99 18.27
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11 2 -2 13.35 8.93
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11 2 -1 268.15 31.00
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11 2 0 13.83 8.31
11 2 0 4.49 7.96
11 2 1 94.88 18.28
11 2 1 120.05 24.54
11 2 2 275.74 28.85
11 2 2 413.62 46.87
11 2 3 122.81 19.12
11 2 3 182.20 31.24
11 2 4 26.62 14.42
11 2 5 39.33 16.75
11 2 5 33.58 12.99
11 2 6 185.36 31.75
11 2 6 167.34 30.71
11 2 7 92.30 24.22
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11 2 8 9.92 10.50
11 2 8 -0.05 7.91
11 2 9 31.92 16.55
11 2 9 -6.90 12.77
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11 2 10 22.41 16.56
11 2 11 13.30 13.06
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11 3 -10 1.29 6.09
11 3 -9 -7.98 7.81
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11 3 -4 64.51 21.28
11 3 -3 8.87 8.14
11 3 -3 4.01 8.54
11 3 -2 28.01 9.89
11 3 -2 55.06 17.89
11 3 -1 15.79 7.50
11 3 -1 26.88 9.25
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11 3 0 66.52 13.78
11 3 0 36.66 10.28
11 3 0 41.91 14.63
11 3 1 6.92 6.10
11 3 1 -5.18 10.99
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11 3 2 25.86 12.17
11 3 2 35.09 13.16
11 3 3 -2.08 6.86
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11 3 4 1.57 7.45
11 3 5 1.90 8.08
11 3 5 23.67 11.74
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11 3 7 12.69 12.26
11 3 8 -3.46 8.78
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11 4 -6 63.72 19.21
11 4 -5 151.46 26.98
11 4 -4 45.05 16.62
11 4 -3 90.74 21.07
11 4 -2 211.27 25.34
11 4 -2 231.99 27.19
11 4 -1 142.27 21.35
11 4 -1 204.80 25.04
11 4 -1 234.74 33.98
11 4 -1 201.55 26.36
11 4 0 8.25 5.69
11 4 0 10.26 6.33
11 4 0 26.35 9.55
11 4 0 16.34 10.69
11 4 1 339.06 41.39
11 4 1 368.47 37.90
11 4 2 628.29 50.77
11 4 3 100.17 22.53
11 4 4 83.29 20.51
11 4 5 148.58 26.88
11 4 6 4.47 7.37
11 4 7 29.06 15.42
11 4 8 5.11 10.44
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11 5 0 6.30 4.98
11 5 0 9.68 8.63
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11 6 1 33.52 12.22
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11 7 1 67.69 18.40
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12 -2 -2 29.88 13.58
12 -2 -1 4.64 7.02
12 -2 0 30.88 13.51
12 -2 1 2.84 6.93
12 -2 2 18.09 12.24
12 -2 3 2.02 6.16
12 -2 4 27.70 13.07
12 -1 -6 22.31 12.71
12 -1 -5 6.80 7.88
12 -1 -4 7.82 8.11
12 -1 -3 108.68 24.38
12 -1 -2 19.50 11.05
12 -1 -1 80.69 21.02
12 -1 0 194.92 31.27
12 -1 0 178.15 37.08
12 -1 1 32.14 12.75
12 -1 1 42.62 18.62
12 -1 2 4.18 6.28
12 -1 2 26.98 15.43
12 -1 3 63.32 22.36
12 -1 3 38.17 15.13
12 -1 4 156.01 32.96
12 -1 5 156.34 32.77
12 -1 6 43.76 18.91
12 -1 7 56.33 21.73
12 0 -7 11.93 10.10
12 0 -6 3.86 6.96
12 0 -5 14.13 9.94
12 0 -4 7.62 9.00
12 0 -3 7.47 8.49
12 0 -2 2.80 7.47
12 0 -2 38.76 18.22
12 0 -1 4.89 9.12
12 0 -1 30.61 16.28
12 0 0 11.41 9.69
12 0 0 14.58 14.05
12 0 1 21.61 9.95
12 0 1 16.65 14.98
12 0 2 38.99 13.71
12 0 2 52.00 19.47
12 0 3 54.28 21.41
12 0 3 22.83 10.80
12 0 4 30.48 14.90
12 0 5 51.67 23.61
12 0 6 8.78 11.86
12 0 7 59.45 21.10
12 0 8 21.43 12.28
12 1 -8 -3.68 9.15
12 1 -7 10.58 8.75
12 1 -6 -4.89 9.06
12 1 -5 47.73 16.76
12 1 -4 111.25 23.81
12 1 -4 150.61 32.17
12 1 -3 10.35 7.05
12 1 -3 23.35 14.32
12 1 -2 49.08 15.67
12 1 -2 75.65 22.51
12 1 -1 90.00 20.41
12 1 -1 163.90 32.19
12 1 0 62.92 16.86
12 1 0 51.46 18.92
12 1 1 23.75 9.97
12 1 1 2.79 10.00
12 1 2 21.15 10.68
12 1 2 19.91 13.56
12 1 3 58.65 20.62
12 1 4 25.23 16.98
12 1 5 30.91 15.12
12 1 6 9.30 8.20
12 1 6 14.10 11.95
12 1 7 19.95 13.97
12 1 7 -29.23 15.91
12 1 8 29.17 17.26
12 1 9 3.86 8.89
12 2 -6 9.73 8.64
12 2 -5 -2.48 6.45
12 2 -5 25.04 14.73
12 2 -4 22.06 10.46
12 2 -4 35.86 18.52
12 2 -3 -6.65 6.07
12 2 -3 9.68 13.37
12 2 -2 68.21 17.96
12 2 -2 71.32 22.27
12 2 -1 121.42 23.09
12 2 -1 98.69 24.27
12 2 0 44.80 13.48
12 2 0 34.58 16.38
12 2 1 1.74 3.58
12 2 1 12.95 11.49
12 2 2 144.54 29.03
12 2 3 207.24 36.05
12 2 4 7.74 8.36
12 2 4 25.03 14.20
12 2 5 39.76 18.26
12 2 5 33.06 15.82
12 2 6 30.96 17.44
12 2 6 52.73 20.75
12 2 7 -4.22 9.19
12 2 7 16.17 8.78
12 2 8 -6.05 9.96
12 2 8 11.84 8.20
12 2 9 3.58 11.25
12 3 -6 57.41 19.60
12 3 -5 140.00 29.08
12 3 -4 15.31 9.59
12 3 -4 43.35 18.15
12 3 -3 -6.89 9.51
12 3 -3 25.29 14.37
12 3 -2 -10.59 8.24
12 3 -2 0.11 6.77
12 3 -1 23.54 8.17
12 3 -1 57.06 20.25
12 3 0 -0.54 3.44
12 3 0 12.91 11.18
12 3 1 -16.54 11.70
12 3 1 7.02 9.28
12 3 2 -10.87 11.00
12 3 2 13.92 13.63
12 3 3 35.51 16.94
12 3 3 28.82 12.05
12 3 4 19.70 10.03
12 3 4 42.43 16.48
12 3 5 -11.48 11.94
12 3 5 -5.60 11.90
12 3 6 -13.05 11.99
12 3 6 -5.38 11.58
12 3 7 -3.05 7.09
12 3 7 26.71 15.66
12 3 8 7.51 10.11
12 3 8 29.58 17.42
12 3 9 -36.55 16.76
12 3 10 -1.58 13.16
12 4 -7 26.35 13.87
12 4 -6 161.31 30.16
12 4 -5 146.35 29.65
12 4 -4 1.34 8.42
12 4 -3 37.74 13.21
12 4 -3 56.25 18.81
12 4 -2 125.45 21.58
12 4 -2 141.53 28.25
12 4 -1 116.35 20.09
12 4 -1 137.57 23.21
12 4 -1 185.02 32.33
12 4 0 9.80 7.17
12 4 0 2.90 8.81
12 4 1 73.36 19.41
12 4 1 104.63 25.44
12 4 2 77.57 20.07
12 4 2 96.57 25.50
12 4 3 28.10 13.72
12 4 3 7.30 9.55
12 4 4 164.34 31.72
12 4 4 150.17 27.96
12 4 5 47.71 17.19
12 4 6 6.56 11.32
12 4 7 33.55 16.63
12 4 8 40.82 18.00
12 4 9 37.04 19.78
12 5 -7 -5.56 9.13
12 5 -6 35.27 14.99
12 5 -5 9.80 12.64
12 5 -4 36.54 15.65
12 5 -3 95.48 22.36
12 5 -2 7.68 6.22
12 5 -2 44.98 17.15
12 5 -1 1.74 4.45
12 5 -1 4.75 9.35
12 5 0 3.33 7.72
12 5 0 -1.26 4.19
12 5 0 3.43 8.43
12 5 1 22.57 10.98
12 5 1 4.44 6.42
12 5 1 1.43 7.03
12 5 2 8.82 10.46
12 5 3 18.70 13.62
12 5 4 15.40 13.02
12 5 5 15.57 12.35
12 5 6 26.09 16.05
12 5 7 22.69 14.83
12 5 8 51.79 19.49
12 5 9 51.06 18.67
12 6 -6 46.06 16.02
12 6 -5 16.25 11.77
12 6 -4 17.53 13.16
12 6 -3 32.02 15.84
12 6 -2 18.39 10.64
12 6 -2 21.42 13.00
12 6 -1 18.20 10.40
12 6 -1 12.26 9.53
12 6 0 64.76 17.17
12 6 0 21.76 9.38
12 6 1 -1.06 6.90
12 6 1 8.89 7.72
12 6 2 42.26 14.96
12 6 3 155.14 28.19
12 6 4 145.09 28.03
12 6 5 50.15 18.39
12 6 6 27.19 17.77
12 6 7 48.08 16.95
12 6 8 7.04 7.39
12 6 9 -11.87 12.35
12 7 -5 7.56 7.04
12 7 -4 8.07 7.65
12 7 -3 129.58 23.84
12 7 -3 125.33 25.73
12 7 -2 60.11 17.82
12 7 -1 51.88 16.24
12 7 0 134.95 25.70
12 7 1 -5.74 6.59
12 7 1 2.91 7.27
12 7 2 52.15 15.43
12 7 2 100.22 22.53
12 7 3 108.01 23.72
12 7 4 28.31 14.57
12 7 5 -5.54 12.41
12 7 6 38.72 16.95
12 7 7 75.69 22.53
12 7 8 14.34 13.18
12 7 9 20.01 14.65
12 8 -4 0.87 7.23
12 8 -4 1.40 8.59
12 8 -3 7.89 9.32
12 8 -2 49.08 16.97
12 8 -1 13.16 9.27
12 8 0 -2.11 7.40
12 8 1 12.51 9.26
12 8 2 9.52 10.56
12 8 2 1.98 8.80
12 8 3 14.14 12.23
12 8 3 23.90 13.00
12 8 4 -5.00 9.85
12 8 5 -12.13 11.89
12 8 6 -20.00 12.64
12 8 7 22.28 12.35
12 8 8 11.09 11.46
12 8 9 6.27 12.31
12 9 -5 18.95 13.17
12 9 -4 23.48 13.05
12 9 -3 18.60 11.94
12 9 -2 52.92 17.75
12 9 -1 101.65 24.36
12 9 0 5.80 8.06
12 9 1 15.87 10.58
12 9 2 74.15 21.33
12 9 3 70.37 21.76
12 9 3 77.34 22.11
12 9 4 5.19 7.93
12 9 4 42.95 18.09
12 9 5 10.61 10.42
12 9 6 46.40 18.46
12 9 7 8.31 8.47
12 9 8 16.74 16.12
12 10 -6 -8.97 9.93
12 10 -5 3.59 9.96
12 10 -4 9.95 10.03
12 10 -3 -2.91 8.34
12 10 -2 17.58 14.33
12 10 -1 1.05 7.30
12 10 0 11.65 9.95
12 10 1 12.06 10.39
12 10 2 20.42 12.79
12 10 3 18.20 12.35
12 10 4 14.09 11.36
12 10 4 -7.80 9.05
12 10 5 37.06 18.18
12 10 5 31.06 15.36
12 10 6 24.46 17.12
12 10 7 24.16 20.70
12 10 8 27.16 16.53
12 11 -4 12.83 9.50
12 11 -3 0.72 9.09
12 11 -2 -8.18 10.90
12 11 -1 42.03 19.32
12 11 0 -14.95 12.28
12 11 1 -6.21 8.22
12 11 2 27.34 17.42
12 11 3 5.41 8.14
12 11 5 -8.80 11.45
12 11 6 -10.09 12.14
12 11 7 5.75 11.22
12 12 6 0.96 7.12
13 -2 -2 16.36 12.13
13 -2 -1 -8.45 9.29
13 -2 0 21.15 12.32
13 -2 1 22.81 13.97
13 -2 2 21.42 11.71
13 -1 -4 72.31 22.33
13 -1 -3 75.99 22.25
13 -1 -2 4.06 7.98
13 -1 -1 52.71 17.87
13 -1 0 119.23 27.05
13 -1 1 58.20 19.19
13 0 -5 5.27 7.98
13 0 -4 0.94 9.10
13 0 -3 -6.13 8.73
13 0 -2 21.81 12.11
13 0 -1 53.15 18.35
13 0 0 1.80 7.77
13 1 -6 10.57 9.66
13 1 -5 95.01 25.90
13 1 -4 120.50 26.42
13 1 -3 3.39 6.62
13 1 -3 46.89 22.72
13 1 -2 30.54 13.47
13 1 -2 30.33 17.77
13 1 -1 69.50 19.54
13 1 -1 71.27 23.54
13 1 0 59.49 17.39
13 1 0 80.21 24.49
13 1 1 21.43 15.67
13 1 2 29.33 17.10
13 1 5 99.70 26.25
13 2 -6 -18.45 12.14
13 2 -5 48.63 17.97
13 2 -4 29.01 13.17
13 2 -4 66.04 22.86
13 2 -3 16.67 10.39
13 2 -3 7.97 13.28
13 2 -2 38.06 13.58
13 2 -2 70.90 22.15
13 2 -1 65.15 17.94
13 2 -1 70.19 22.18
13 2 0 45.16 18.79
13 2 1 5.08 8.50
13 2 2 32.64 17.79
13 2 3 -0.91 6.06
13 2 3 13.98 12.50
13 2 4 14.94 12.07
13 2 4 23.29 15.75
13 2 5 15.74 11.49
13 2 6 10.22 9.14
13 3 -6 -2.38 9.59
13 3 -6 20.74 12.56
13 3 -5 6.75 7.29
13 3 -5 1.61 11.05
13 3 -4 1.04 6.34
13 3 -4 9.30 8.42
13 3 -3 4.63 5.92
13 3 -3 11.32 14.49
13 3 -2 -21.51 10.88
13 3 -2 8.09 10.33
13 3 -1 -2.46 10.24
13 3 -1 -1.10 9.30
13 3 0 7.87 6.76
13 3 0 12.43 9.61
13 3 1 25.50 12.98
13 3 1 23.37 14.69
13 3 2 -9.72 9.35
13 3 2 14.73 13.68
13 3 3 7.29 7.01
13 3 3 7.36 15.38
13 3 4 13.56 8.75
13 3 4 37.88 17.88
13 3 5 -13.10 10.84
13 3 5 15.77 12.88
13 3 6 9.65 9.65
13 4 -6 47.05 19.13
13 4 -5 81.41 20.72
13 4 -5 101.99 26.61
13 4 -4 30.30 14.13
13 4 -4 32.38 17.75
13 4 -3 -1.57 6.92
13 4 -3 5.50 10.01
13 4 -2 49.62 18.75
13 4 -1 15.60 11.66
13 4 0 44.26 15.09
13 4 0 48.75 20.34
13 4 1 93.84 21.98
13 4 1 109.62 27.01
13 4 2 15.19 9.13
13 4 2 4.06 9.15
13 4 3 62.17 18.41
13 4 3 61.52 20.63
13 4 4 118.15 29.04
13 4 4 37.26 15.99
13 4 5 38.09 17.52
13 4 5 110.71 27.61
13 4 6 -2.25 9.04
13 4 7 48.54 19.55
13 5 -6 22.28 15.47
13 5 -5 40.30 18.94
13 5 -4 44.75 19.24
13 5 -3 -2.74 10.38
13 5 -2 26.09 13.67
13 5 -1 11.27 9.67
13 5 0 -12.14 10.91
13 5 1 6.87 9.28
13 5 1 12.98 12.03
13 5 2 27.78 13.35
13 5 2 55.75 19.17
13 5 3 17.30 14.02
13 5 3 18.12 16.79
13 5 4 -1.24 6.68
13 5 4 -1.25 9.80
13 5 5 9.95 9.87
13 5 6 14.99 11.30
13 5 7 5.82 15.14
13 6 -5 3.17 8.92
13 6 -4 30.93 16.69
13 6 -3 45.98 17.24
13 6 -2 3.69 8.74
13 6 -1 94.10 24.43
13 6 0 67.42 20.84
13 6 1 6.39 6.84
13 6 1 -10.50 10.35
13 6 2 0.96 7.45
13 6 2 14.61 10.90
13 6 3 74.59 21.11
13 6 4 55.14 18.29
13 6 5 11.29 9.85
13 6 6 17.39 11.72
13 6 7 23.00 13.76
13 7 -5 26.05 14.12
13 7 -4 14.96 11.92
13 7 -3 41.23 15.54
13 7 -2 -9.70 10.25
13 7 -1 141.40 29.66
13 7 0 125.21 25.49
13 7 1 16.87 10.24
13 7 2 22.81 10.86
13 7 2 45.72 16.87
13 7 3 60.25 19.00
13 7 4 17.80 11.56
13 7 5 -42.35 16.82
13 7 6 0.53 6.67
13 7 7 -21.44 15.06
13 8 -4 -17.78 12.61
13 8 -3 32.87 15.51
13 8 -2 2.65 11.21
13 8 -1 32.19 14.96
13 8 0 18.09 12.96
13 8 1 6.93 9.69
13 8 2 1.66 6.32
13 8 3 6.54 11.79
13 8 3 -10.65 9.55
13 8 4 2.25 8.51
13 8 5 2.69 8.88
13 8 6 4.28 12.34
13 8 7 14.33 14.42
13 9 -3 -13.30 11.17
13 9 -2 20.79 12.94
13 9 -1 48.46 18.07
13 9 0 23.24 13.77
13 9 1 18.46 11.92
13 9 2 34.57 15.53
13 9 3 21.94 13.08
13 9 4 25.92 15.46
13 9 4 29.66 17.41
13 9 5 73.75 23.24
13 9 6 23.58 13.35
13 9 7 22.92 16.64
13 10 -3 22.32 13.51
13 10 -2 27.79 15.40
13 10 -1 9.92 10.93
13 10 0 16.60 13.56
13 10 1 8.17 10.66
13 10 2 11.17 11.69
13 10 3 48.86 18.95
13 10 4 -2.37 9.19
13 10 5 41.18 18.58
13 10 6 19.52 15.14
14 0 -2 -4.92 6.61
14 1 -4 27.09 13.12
14 1 -3 -0.68 4.97
14 2 -5 2.30 4.94
14 2 -4 -0.76 5.57
14 2 2 12.13 9.65
14 2 3 -25.73 14.83
14 3 -5 -2.37 5.83
14 3 1 12.50 11.33
14 3 2 8.11 8.62
14 3 3 -18.11 12.62
14 3 4 -9.58 10.58
14 4 1 23.83 11.73
14 4 2 19.23 10.05
14 4 3 3.28 9.19
14 4 4 51.47 20.14
14 4 5 87.27 24.59
14 5 2 -0.89 6.86
14 5 3 16.05 10.98
14 5 4 13.81 9.69
14 5 5 53.21 22.35
14 6 3 30.31 12.21
14 6 4 11.66 12.02
14 6 5 19.22 12.40
14 7 4 0.09 8.31
14 7 5 15.13 12.79
14 7 6 17.66 14.58
14 8 2 10.82 7.42
14 8 3 16.67 13.16
14 8 4 69.49 22.98
14 8 5 -0.06 10.12
14 9 1 17.64 12.07
14 9 2 41.19 17.54
14 9 3 2.65 8.89
14 10 0 -4.61 6.60
0 0 0 0.00 0.00
TITL DS-55-A in P1
REM P1 (#1 in standard setting)
CELL 0.71073 10.876184 11.316322 13.534326 83.0784 87.0020 70.8481
ZERR 3.00 0.000332 0.000350 0.000386 0.0024 0.0024 0.0028
LATT -1
SFAC C H N P Zn
UNIT 60.00 90.00 6.00 12.00 3.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 45270
_shelx_res_file
;
TITL DS-55LT in P-1
ds55lt_a_sq.res
created by SHELXL-2016/6 at 13:06:01 on 02-Feb-2018
CELL 0.71073 10.8762 11.3163 13.5343 83.078 87.002 70.848
ZERR 1 0.0003 0.0003 0.0004 0.002 0.002 0.003
LATT 1
SFAC C H O P Cl Fe Zn
UNIT 52 54 6 4 2 2 2
EADP C21 C21'
EQIV $1 -x+1, -y+1, -z+2
HTAB C2 O3_$1
OMIT -3.0
L.S. 15 0 52
PLAN 10
BOND $H
CONF
fmap 2
ABIN
ACTA
WGHT 0.047100
FVAR 0.52357 0.48918
ZN1 7 0.474717 0.622113 0.847168 11.00000 0.03059 0.02958 =
0.03819 -0.00472 -0.00107 -0.00814
FE2 6 0.439266 0.234110 0.856653 11.00000 0.03136 0.03217 =
0.05419 -0.01330 -0.00038 -0.00834
CL1 5 0.521093 0.791609 0.782683 11.00000 0.08564 0.04586 =
0.07218 0.00090 -0.00261 -0.03655
P1 4 0.277525 0.520449 0.731267 11.00000 0.03462 0.04381 =
0.03458 -0.00756 -0.00354 -0.01147
P2 4 0.677817 0.350812 0.932677 11.00000 0.02565 0.02964 =
0.04191 -0.00934 0.00152 -0.00499
O1 3 0.387527 0.569204 0.744028 11.00000 0.04253 0.05335 =
0.03760 -0.00544 -0.00184 -0.02308
O2 3 0.629403 0.478458 0.875094 11.00000 0.03414 0.02779 =
0.05934 -0.00160 -0.00381 -0.00537
O3 3 0.647367 0.344924 1.042173 11.00000 0.04043 0.05209 =
0.04413 -0.01212 0.00743 -0.01077
C1 1 0.281550 0.386025 0.814911 11.00000 0.02717 0.04093 =
0.04230 -0.01213 -0.00117 -0.00872
C2 1 0.303201 0.376016 0.919451 11.00000 0.03901 0.03483 =
0.04217 -0.00991 0.00194 -0.00429
AFIX 43
H2 2 0.320034 0.436030 0.952957 11.00000 -1.20000
AFIX 0
C3 1 0.294515 0.258929 0.962837 11.00000 0.03629 0.05014 =
0.06045 0.00397 0.00689 -0.00495
AFIX 43
H3 2 0.303599 0.228907 1.030021 11.00000 -1.20000
AFIX 0
C4 1 0.269886 0.196094 0.887164 11.00000 0.03816 0.03820 =
0.09588 -0.00074 -0.00195 -0.01605
AFIX 43
H4 2 0.261225 0.116406 0.895544 11.00000 -1.20000
AFIX 0
C5 1 0.260379 0.272921 0.796536 11.00000 0.03913 0.04852 =
0.06649 -0.01572 -0.01077 -0.01675
AFIX 43
H5 2 0.243203 0.253363 0.735020 11.00000 -1.20000
AFIX 0
C6 1 0.621074 0.242471 0.878377 11.00000 0.02795 0.03224 =
0.04551 -0.00979 0.00199 -0.00419
C7 1 0.606293 0.129544 0.930254 11.00000 0.03632 0.02984 =
0.06937 -0.00546 -0.00559 -0.00215
AFIX 43
H7 2 0.614625 0.105764 0.998429 11.00000 -1.20000
AFIX 0
C8 1 0.576798 0.060648 0.859466 11.00000 0.04129 0.03395 =
0.12696 -0.02655 0.00327 -0.00506
AFIX 43
H8 2 0.561187 -0.015742 0.873187 11.00000 -1.20000
AFIX 0
C9 1 0.575212 0.127557 0.765125 11.00000 0.04212 0.06928 =
0.09043 -0.05984 0.00671 -0.01108
AFIX 43
H9 2 0.559885 0.102334 0.705343 11.00000 -1.20000
AFIX 0
C10 1 0.601163 0.241236 0.776354 11.00000 0.03439 0.06257 =
0.05591 -0.02467 0.00954 -0.01520
AFIX 43
H10 2 0.604341 0.303261 0.725479 11.00000 -1.20000
AFIX 0
C11 1 0.124556 0.637261 0.751451 11.00000 0.03859 0.04867 =
0.03204 -0.00161 -0.00241 -0.00279
C12 1 0.011040 0.606423 0.768640 11.00000 0.04125 0.07667 =
0.04662 -0.01472 0.00062 -0.00824
AFIX 43
H12 2 0.014446 0.522963 0.770728 11.00000 -1.20000
AFIX 0
C13 1 -0.106334 0.698122 0.782598 11.00000 0.03448 0.13197 =
0.06548 -0.01592 0.00079 0.00481
AFIX 43
H13 2 -0.181622 0.676544 0.794863 11.00000 -1.20000
AFIX 0
C14 1 -0.111788 0.821752 0.778331 11.00000 0.06554 0.10202 =
0.09008 -0.00841 -0.00180 0.04623
AFIX 43
H14 2 -0.191045 0.884134 0.786912 11.00000 -1.20000
AFIX 0
C15 1 0.000066 0.853149 0.761357 11.00000 0.08817 0.05599 =
0.10960 -0.00692 -0.00067 0.02153
AFIX 43
H15 2 -0.003747 0.936779 0.758727 11.00000 -1.20000
AFIX 0
C16 1 0.117044 0.761676 0.748316 11.00000 0.06359 0.05711 =
0.07610 -0.00448 -0.00450 -0.00605
AFIX 43
H16 2 0.192185 0.783751 0.737231 11.00000 -1.20000
AFIX 66
PART 1
C17 1 0.275277 0.492039 0.604186 21.00000 0.04420 0.06144 =
0.02209 -0.01743 0.00515 -0.01209
C18 1 0.370067 0.389761 0.568719 21.00000 0.07272 0.07970 =
0.05057 -0.03946 -0.01811 0.00408
AFIX 43
H18 2 0.432548 0.334443 0.611589 21.00000 -1.20000
AFIX 65
C19 1 0.371470 0.370161 0.469177 21.00000 0.08744 0.08474 =
0.04064 -0.02725 0.00364 -0.00688
AFIX 43
H19 2 0.434892 0.301731 0.445448 21.00000 -1.20000
AFIX 65
C20 1 0.278084 0.452840 0.405102 21.00000 0.10261 0.10327 =
0.03899 -0.03404 -0.00582 -0.02118
AFIX 43
H20 2 0.279024 0.439726 0.338502 21.00000 -1.20000
AFIX 65
C21 1 0.183294 0.555118 0.440567 21.00000 0.09327 0.19593 =
0.04341 -0.03299 -0.01512 -0.03690
AFIX 43
H21 2 0.120812 0.610435 0.397696 21.00000 -1.20000
AFIX 65
C22 1 0.181888 0.574719 0.540109 21.00000 0.08303 0.10390 =
0.04126 -0.00796 -0.01593 0.00803
AFIX 43
H22 2 0.118467 0.643150 0.563838 21.00000 -1.20000
AFIX 66
PART 0
PART 2
C17' 1 0.283517 0.471540 0.607942 -21.00000 0.04971 0.05292 =
0.05393 0.00146 -0.00849 -0.03188
C18' 1 0.400575 0.448135 0.555079 -21.00000 0.06087 0.10565 =
0.04832 -0.02637 0.00485 -0.03045
AFIX 43
H18' 2 0.472934 0.456146 0.583711 -21.00000 -1.20000
AFIX 65
C19' 1 0.409486 0.412758 0.459423 -21.00000 0.07848 0.14822 =
0.06602 -0.02542 0.01521 -0.05180
AFIX 43
H19' 2 0.487806 0.397099 0.424055 -21.00000 -1.20000
AFIX 65
C20' 1 0.301338 0.400786 0.416629 -21.00000 0.08303 0.15292 =
0.05559 -0.05096 0.00675 -0.02019
AFIX 43
H20' 2 0.307301 0.377117 0.352629 -21.00000 -1.20000
AFIX 65
C21' 1 0.184279 0.424190 0.469491 -21.00000 0.09327 0.19593 =
0.04341 -0.03299 -0.01512 -0.03690
AFIX 43
H21' 2 0.111921 0.416180 0.440859 -21.00000 -1.20000
AFIX 65
C22' 1 0.175367 0.459567 0.565147 -21.00000 0.05823 0.17437 =
0.05308 -0.04308 -0.00280 -0.04819
AFIX 43
H22' 2 0.097046 0.475226 0.600515 -21.00000 -1.20000
AFIX 0
C23 1 0.854019 0.292163 0.915996 11.00000 0.02558 0.03509 =
0.05151 -0.00918 0.00141 -0.00454
C24 1 0.890123 0.295256 0.804849 11.00000 0.03633 0.08926 =
0.06712 -0.02617 0.01294 -0.01774
AFIX 137
H24A 2 0.856071 0.240007 0.774862 11.00000 -1.50000
H24B 2 0.983132 0.268206 0.797046 11.00000 -1.50000
H24C 2 0.853762 0.379492 0.773077 11.00000 -1.50000
AFIX 0
C25 1 0.908569 0.157161 0.966994 11.00000 0.03702 0.04576 =
0.10693 0.00148 -0.00371 0.00326
AFIX 137
H25A 2 0.882639 0.155297 1.035910 11.00000 -1.50000
H25B 2 1.001853 0.128976 0.961834 11.00000 -1.50000
H25C 2 0.875331 0.102779 0.935132 11.00000 -1.50000
AFIX 0
C26 1 0.912603 0.377513 0.963885 11.00000 0.03201 0.06182 =
0.05922 -0.01744 0.00343 -0.00983
AFIX 137
H26A 2 0.874965 0.462867 0.934755 11.00000 -1.50000
H26B 2 1.005084 0.350603 0.952692 11.00000 -1.50000
H26C 2 0.894395 0.372443 1.034154 11.00000 -1.50000
PART 0
AFIX 0
HKLF 4
REM DS-55LT in P-1
REM R1 = 0.0540 for 5000 Fo > 4sig(Fo) and 0.0920 for all 7596 data
REM 335 parameters refined using 0 restraints
END
WGHT 0.0471 0.0000
REM Highest difference peak 0.414, deepest hole -0.374, 1-sigma level 0.075
Q1 1 0.4817 0.7059 0.8040 11.00000 0.05 0.41
Q2 1 0.1595 0.4982 0.4300 11.00000 0.05 0.38
Q3 1 0.4194 0.3073 0.7920 11.00000 0.05 0.36
Q4 1 0.7820 0.3338 0.9284 11.00000 0.05 0.35
Q5 1 0.6603 0.5007 0.8266 11.00000 0.05 0.34
Q6 1 0.2398 0.4601 0.6148 11.00000 0.05 0.33
Q7 1 0.2767 0.5006 0.6691 11.00000 0.05 0.33
Q8 1 0.4941 0.1377 0.8163 11.00000 0.05 0.33
Q9 1 0.4438 0.8187 0.8076 11.00000 0.05 0.32
Q10 1 0.3653 0.3026 0.3859 11.00000 0.05 0.31
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0 0 16 -1.13 0.00
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0 0 13 -0.42 0.00
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0 0 11 -0.37 0.00
0 0 10 0.12 0.00
0 0 9 0.25 0.00
0 0 8 0.23 0.00
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0 0 6 0.83 0.00
0 0 5 -2.40 0.00
0 0 4 10.57 0.00
0 0 3 -26.94 0.00
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0 2 18 -0.42 0.00
0 4 17 -0.93 0.00
0 5 17 -1.08 0.00
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0 6 17 -0.30 0.00
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0 -10 10 0.89 0.00
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0 -11 9 -1.01 0.00
0 -12 8 1.44 0.00
0 -12 6 -0.66 0.00
0 -13 4 -0.52 0.00
0 -13 3 0.34 0.00
0 -14 2 -0.91 0.00
0 -14 1 1.00 0.00
0 14 0 -1.42 0.00
-1 13 9 -0.44 0.00
-1 13 6 -0.29 0.00
-1 13 5 0.38 0.00
-1 13 4 -0.80 0.00
-1 13 3 0.99 0.00
-1 12 11 -0.28 0.00
-1 11 12 0.49 0.00
-1 10 13 0.58 0.00
-1 9 14 -1.51 0.00
1 -9 11 0.34 0.00
-1 8 15 0.66 0.00
1 -8 11 0.86 0.00
1 -8 12 -0.63 0.00
-1 7 16 0.63 0.00
1 -3 17 -0.51 0.00
1 -1 18 -0.14 0.00
1 0 18 0.29 0.00
1 4 18 -0.38 0.00
1 5 17 1.40 0.00
1 5 18 -1.55 0.00
1 6 17 2.24 0.00
1 7 16 -1.98 0.00
-1 -8 13 2.60 0.00
1 9 13 -0.92 0.00
1 9 14 0.76 0.00
1 12 11 1.27 0.00
1 13 10 -0.52 0.00
-1 -14 2 0.72 0.00
-1 -14 1 -0.45 0.00
1 14 0 0.30 0.00
1 15 3 -0.82 0.00
-2 13 5 0.13 0.00
-2 13 4 0.21 0.00
-2 13 3 -0.94 0.00
-2 13 2 1.72 0.00
-2 12 3 -0.80 0.00
-2 11 12 0.00 0.00
-2 11 11 0.68 0.00
-2 10 13 -0.81 0.00
-2 10 12 0.34 0.00
-2 9 15 0.03 0.00
-2 9 14 0.13 0.00
-2 9 13 -0.40 0.00
-2 8 15 0.64 0.00
-2 8 14 -0.74 0.00
2 -8 12 1.14 0.00
-2 7 16 -0.23 0.00
-2 7 15 0.13 0.00
2 -3 17 1.54 0.00
2 2 18 -1.01 0.00
2 3 18 -1.61 0.00
2 4 18 -1.06 0.00
2 6 17 -0.25 0.00
2 8 13 -1.17 0.00
2 12 12 0.31 0.00
-2 -13 5 0.37 0.00
2 13 10 0.24 0.00
2 14 9 -1.12 0.00
2 15 4 1.11 0.00
2 15 5 -0.57 0.00
2 15 6 0.51 0.00
-3 12 0 0.13 0.00
3 -12 1 -0.16 0.00
-3 11 10 -0.16 0.00
-3 10 12 -1.51 0.00
-3 10 11 2.40 0.00
-3 9 13 -0.18 0.00
-3 9 12 -0.69 0.00
-3 8 14 1.01 0.00
-3 8 13 -1.20 0.00
-3 7 15 0.60 0.00
-3 7 14 0.16 0.00
-3 6 16 -1.49 0.00
-3 6 15 1.55 0.00
3 2 18 -0.91 0.00
3 3 18 -0.18 0.00
3 4 18 0.04 0.00
3 6 17 -0.11 0.00
3 12 12 0.89 0.00
3 13 10 0.95 0.00
3 13 11 -1.05 0.00
3 13 12 1.15 0.00
3 14 9 -0.57 0.00
3 14 10 0.27 0.00
-4 10 10 -1.14 0.00
-4 9 12 -1.88 0.00
-4 8 13 -0.61 0.00
-4 7 14 2.12 0.00
-4 6 14 1.01 0.00
4 -6 14 -0.52 0.00
4 -5 15 0.75 0.00
-4 -9 12 -0.09 0.00
4 13 10 0.05 0.00
4 13 11 0.22 0.00
4 14 8 1.09 0.00
-5 9 10 -0.80 0.00
5 -7 12 0.90 0.00
5 -6 12 0.25 0.00
5 -6 13 -0.11 0.00
-5 5 14 -0.38 0.00
5 -5 13 0.49 0.00
5 -5 14 -0.99 0.00
5 -4 13 0.09 0.00
5 -4 14 -0.54 0.00
5 -4 15 0.87 0.00
5 -3 14 0.64 0.00
5 -3 15 -0.09 0.00
5 -3 16 0.31 0.00
5 -2 15 -1.15 0.00
5 -2 16 2.09 0.00
5 -1 16 2.43 0.00
5 -1 17 -2.37 0.00
5 0 16 0.40 0.00
5 0 17 -0.89 0.00
5 1 17 0.26 0.00
-5 -9 12 0.56 0.00
5 13 10 -0.27 0.00
-6 7 11 0.03 0.00
-6 6 12 0.04 0.00
6 -6 12 0.82 0.00
-6 5 13 0.20 0.00
6 -5 13 -0.33 0.00
-6 4 14 -0.61 0.00
6 -4 13 -0.64 0.00
6 -4 14 -0.15 0.00
6 -3 13 -0.31 0.00
6 -3 14 -1.05 0.00
6 -3 15 1.38 0.00
6 -2 13 0.43 0.00
6 -2 14 -1.73 0.00
6 -2 15 1.43 0.00
6 -1 13 0.38 0.00
6 -1 14 -0.95 0.00
6 -1 15 0.08 0.00
6 0 14 1.03 0.00
6 0 15 -1.69 0.00
6 0 16 1.78 0.00
6 1 14 1.49 0.00
6 1 15 -1.56 0.00
6 1 16 1.46 0.00
6 2 15 -0.16 0.00
6 2 16 0.80 0.00
-6 -8 12 -0.17 0.00
6 13 9 0.67 0.00
6 14 7 -0.55 0.00
7 -9 1 -0.80 0.00
7 -7 10 0.97 0.00
-7 6 12 -0.19 0.00
-7 6 11 -0.15 0.00
-7 5 12 0.50 0.00
-7 4 13 -0.92 0.00
7 -3 13 -0.95 0.00
7 -2 13 -1.30 0.00
7 -2 14 0.51 0.00
7 -1 13 -0.09 0.00
7 -1 14 -0.83 0.00
7 0 14 -1.39 0.00
7 0 15 0.68 0.00
7 1 14 -0.39 0.00
7 1 15 -0.58 0.00
7 2 14 -0.18 0.00
7 2 15 -0.60 0.00
-7 -3 14 3.67 0.00
7 3 15 1.36 0.00
-7 -6 13 -0.78 0.00
-7 -8 12 -0.50 0.00
-7 -9 11 1.22 0.00
-7 -10 10 0.20 0.00
7 12 10 -0.89 0.00
7 13 8 1.05 0.00
7 14 6 0.84 0.00
7 14 7 -1.50 0.00
8 -8 2 -0.70 0.00
8 -7 6 -0.63 0.00
8 -7 7 0.23 0.00
8 -7 8 0.35 0.00
8 -6 10 0.91 0.00
-8 5 12 -0.20 0.00
-8 5 11 -0.44 0.00
-8 4 12 0.07 0.00
-8 3 13 -0.41 0.00
-8 2 13 -0.62 0.00
8 -1 13 -0.33 0.00
8 1 14 -1.04 0.00
8 2 14 0.20 0.00
8 3 14 2.26 0.00
-8 -4 13 0.94 0.00
-8 -5 13 0.75 0.00
-8 -7 12 -0.40 0.00
-8 -8 12 -0.90 0.00
-8 -9 11 0.55 0.00
-8 -10 10 0.91 0.00
8 12 9 -2.41 0.00
8 13 7 -1.47 0.00
8 13 8 1.85 0.00
8 14 4 -0.23 0.00
8 14 5 -0.55 0.00
8 14 6 1.28 0.00
8 14 7 -1.48 0.00
9 -6 6 0.70 0.00
9 -6 7 -1.27 0.00
9 -6 8 1.52 0.00
-9 5 11 1.34 0.00
-9 4 12 0.52 0.00
-9 4 11 -0.31 0.00
-9 4 10 0.20 0.00
-9 3 12 1.24 0.00
-9 3 11 -1.35 0.00
-9 2 13 -1.00 0.00
-9 2 12 0.58 0.00
-9 1 13 -0.41 0.00
9 3 13 0.38 0.00
-9 -5 12 0.59 0.00
-9 -6 12 0.83 0.00
-9 -7 11 0.21 0.00
-9 -8 11 0.35 0.00
-9 -9 11 0.39 0.00
-9 -9 10 -0.44 0.00
-9 -10 9 -0.25 0.00
9 11 10 0.44 0.00
9 12 8 2.25 0.00
9 12 9 -1.31 0.00
9 13 5 -0.78 0.00
9 13 6 0.80 0.00
9 13 7 -0.37 0.00
9 13 8 0.29 0.00
9 14 5 -0.90 0.00
9 14 6 0.33 0.00
10 -6 4 -0.07 0.00
10 -5 4 -0.94 0.00
10 -5 5 1.64 0.00
10 -5 6 -0.95 0.00
10 -5 7 -0.74 0.00
10 -5 8 1.07 0.00
10 -4 8 1.58 0.00
-10 2 12 0.42 0.00
-10 2 11 -0.74 0.00
-10 1 12 -0.30 0.00
-10 1 11 0.04 0.00
-10 0 12 -0.79 0.00
-10 -4 12 -0.04 0.00
10 4 12 1.47 0.00
-10 -5 12 -0.70 0.00
-10 -5 11 0.66 0.00
-10 -6 11 1.47 0.00
-10 -7 11 0.75 0.00
-10 -8 10 1.07 0.00
-10 -9 10 1.13 0.00
-10 -10 9 1.03 0.00
10 11 9 0.73 0.00
10 12 6 2.38 0.00
10 12 7 -2.18 0.00
10 12 8 1.16 0.00
10 13 5 -0.50 0.00
10 13 6 1.09 0.00
10 13 7 -0.82 0.00
10 14 6 -0.77 0.00
11 -5 3 0.00 0.00
11 -5 4 0.01 0.00
11 -4 3 1.20 0.00
11 -4 4 -1.53 0.00
11 -4 5 0.53 0.00
11 -4 6 1.00 0.00
11 -4 7 -1.21 0.00
11 -3 6 0.65 0.00
11 -2 8 -0.94 0.00
11 -2 9 0.18 0.00
11 -1 10 0.83 0.00
11 0 11 -0.19 0.00
-11 -3 12 -1.07 0.00
-11 -5 11 -1.03 0.00
-11 -5 2 -1.38 0.00
-11 -6 11 -0.86 0.00
-11 -6 10 0.72 0.00
-11 -6 3 0.53 0.00
-11 -6 2 -0.70 0.00
-11 -7 10 0.81 0.00
-11 -8 9 -0.90 0.00
-11 -10 8 0.73 0.00
11 10 9 1.59 0.00
-11 -11 5 2.29 0.00
-11 -11 4 -2.58 0.00
-11 -11 3 1.22 0.00
11 11 6 0.82 0.00
11 11 7 -0.02 0.00
11 11 8 -0.56 0.00
-11 -12 1 1.31 0.00
11 12 0 -0.50 0.00
11 12 1 -0.42 0.00
11 12 2 0.71 0.00
11 12 5 -0.84 0.00
11 12 6 0.31 0.00
11 12 7 0.29 0.00
11 13 6 -0.11 0.00
12 -4 1 -0.80 0.00
12 -4 2 1.04 0.00
12 -4 3 -0.75 0.00
12 -4 4 0.82 0.00
-12 3 2 0.80 0.00
-12 3 1 -0.71 0.00
-12 3 0 0.02 0.00
12 -3 3 0.77 0.00
12 -3 4 -0.15 0.00
12 -2 3 1.59 0.00
12 -2 4 -0.78 0.00
12 -1 6 -2.09 0.00
12 -1 7 1.87 0.00
12 0 7 0.69 0.00
12 0 8 0.58 0.00
-12 -1 8 1.02 0.00
12 1 9 -1.10 0.00
-12 -5 2 -0.45 0.00
-12 -5 1 -0.50 0.00
-12 -6 4 -1.74 0.00
-12 -6 3 1.55 0.00
-12 -6 2 -0.53 0.00
-12 -7 5 0.41 0.00
-12 -7 4 -0.53 0.00
-12 -7 3 0.54 0.00
-12 -7 2 0.13 0.00
-12 -8 3 0.42 0.00
-12 -9 5 3.03 0.00
-12 -9 4 -1.88 0.00
-12 -9 3 0.84 0.00
-12 -10 6 -2.57 0.00
-12 -10 5 2.75 0.00
-12 -10 4 -1.13 0.00
-12 -10 3 0.20 0.00
-12 -10 2 -0.27 0.00
12 10 6 0.78 0.00
12 10 7 -0.46 0.00
12 10 8 0.07 0.00
-12 -11 4 0.66 0.00
-12 -11 3 -0.65 0.00
-12 -11 2 -0.80 0.00
-12 -11 1 1.63 0.00
12 11 0 -2.19 0.00
12 11 1 2.20 0.00
12 11 2 -1.39 0.00
12 11 3 0.42 0.00
12 11 5 -1.09 0.00
12 11 6 0.99 0.00
12 11 7 -0.75 0.00
12 12 6 -0.25 0.00
-13 2 2 0.68 0.00
-13 2 1 -0.22 0.00
-13 2 0 0.00 0.00
13 -2 1 -0.07 0.00
13 -2 2 -0.03 0.00
-13 1 3 -0.50 0.00
-13 1 2 0.63 0.00
-13 1 1 -0.21 0.00
-13 1 0 -0.06 0.00
13 -1 1 0.18 0.00
13 1 5 0.70 0.00
13 2 5 1.36 0.00
13 2 6 -0.70 0.00
-13 -3 6 0.20 0.00
13 3 6 -0.65 0.00
13 4 7 -1.43 0.00
-13 -5 3 -0.87 0.00
-13 -5 2 0.37 0.00
-13 -5 1 0.14 0.00
13 5 0 -0.18 0.00
13 5 1 -0.23 0.00
-13 -6 5 0.07 0.00
-13 -6 4 0.85 0.00
-13 -6 3 -1.02 0.00
-13 -6 2 0.62 0.00
-13 -6 1 0.02 0.00
13 6 0 -0.52 0.00
-13 -7 5 -0.35 0.00
-13 -7 4 0.92 0.00
-13 -7 3 -0.93 0.00
-13 -7 2 0.76 0.00
-13 -7 1 -0.23 0.00
-13 -8 4 0.56 0.00
-13 -8 3 -0.53 0.00
-13 -8 2 0.90 0.00
-13 -9 3 0.08 0.00
-13 -9 2 0.48 0.00
-13 -9 1 -0.52 0.00
13 9 0 0.18 0.00
13 9 1 -0.48 0.00
13 9 2 0.96 0.00
13 9 3 -0.90 0.00
13 9 4 0.59 0.00
13 9 5 -0.76 0.00
13 9 6 0.38 0.00
13 9 7 0.42 0.00
-13 -10 3 0.19 0.00
-13 -10 2 -0.17 0.00
-13 -10 1 0.54 0.00
13 10 0 -1.20 0.00
13 10 1 0.96 0.00
13 10 2 -0.51 0.00
13 10 3 0.29 0.00
13 10 4 -0.17 0.00
13 10 5 0.01 0.00
13 10 6 -0.25 0.00
-14 0 2 -0.01 0.00
-14 -1 4 0.73 0.00
-14 -1 3 -0.82 0.00
-14 -2 5 -0.63 0.00
-14 -2 4 1.46 0.00
14 2 2 1.43 0.00
14 2 3 -0.89 0.00
-14 -3 5 -1.01 0.00
14 3 1 -1.69 0.00
14 3 2 1.73 0.00
14 3 3 -1.09 0.00
14 3 4 0.09 0.00
14 4 1 -1.24 0.00
14 4 2 0.85 0.00
14 4 3 -0.82 0.00
14 4 4 1.07 0.00
14 4 5 -1.57 0.00
14 5 2 -1.11 0.00
14 7 6 1.38 0.00
14 8 2 -1.16 0.00
14 8 3 0.68 0.00
14 8 4 0.77 0.00
14 8 5 -1.55 0.00
14 9 1 0.24 0.00
14 9 2 -0.40 0.00
14 9 3 0.32 0.00
14 10 0 -0.80 0.00
1 0 0 12.59 0.00
-1 1 0 12.62 0.00
0 1 0 74.64 0.00
1 1 0 -0.39 0.00
1 2 0 -15.96 0.00
14 3 0 1.23 0.00
14 4 0 1.08 0.00
14 5 0 -0.21 0.00
14 6 0 -1.62 0.00
14 7 0 -1.87 0.00
-6 10 0 1.25 0.00
-5 11 0 0.78 0.00
-2 13 0 0.83 0.00
10 13 0 0.35 0.00
-10 -13 1 -0.75 0.00
5 -11 1 -1.28 0.00
6 -10 1 -0.85 0.00
-14 -6 1 0.80 0.00
-14 -5 1 0.33 0.00
-14 -4 1 -0.44 0.00
-14 -3 1 -0.77 0.00
-2 -1 1 18.10 0.00
-1 -1 1 -14.93 0.00
0 -1 1 -66.43 0.00
-1 0 1 -23.08 0.00
0 0 1 -83.08 0.00
1 0 1 2.62 0.00
13 0 1 0.45 0.00
-1 1 1 -17.29 0.00
0 1 1 -54.37 0.00
1 1 1 17.69 0.00
14 5 1 0.59 0.00
14 6 1 2.47 0.00
14 7 1 2.61 0.00
-5 11 1 -0.06 0.00
-4 12 1 1.60 0.00
-2 13 1 -1.85 0.00
10 13 1 0.04 0.00
-11 -12 2 -0.88 0.00
5 -11 2 1.66 0.00
6 -10 2 0.28 0.00
7 -9 2 0.44 0.00
-14 -5 2 -0.48 0.00
-14 -4 2 0.19 0.00
0 -2 2 21.00 0.00
13 -1 2 -0.30 0.00
0 0 2 50.93 0.00
13 0 2 -0.34 0.00
1 1 2 -18.09 0.00
-11 5 2 -0.51 0.00
-5 11 2 -0.65 0.00
-4 12 2 -1.24 0.00
10 13 2 -0.83 0.00
6 -10 3 0.49 0.00
7 -9 3 -0.13 0.00
8 -8 3 0.84 0.00
13 0 3 -0.11 0.00
-5 11 3 1.35 0.00
11 12 3 -0.58 0.00
10 13 3 1.32 0.00
4 -11 4 0.74 0.00
7 -9 4 0.37 0.00
8 -8 4 -0.61 0.00
9 -7 4 0.49 0.00
13 0 4 0.09 0.00
13 1 4 -0.03 0.00
12 11 4 0.63 0.00
11 12 4 0.65 0.00
10 13 4 -0.76 0.00
-1 -13 5 0.46 0.00
4 -11 5 0.18 0.00
5 -10 5 1.72 0.00
12 -2 5 0.49 0.00
-4 -13 6 -0.90 0.00
-3 -13 6 -0.47 0.00
-2 -13 6 -0.26 0.00
5 -10 6 -0.76 0.00
6 -9 6 1.07 0.00
-12 -7 6 0.20 0.00
13 1 6 -0.32 0.00
-1 -12 7 0.75 0.00
0 -12 7 -0.43 0.00
13 3 7 -0.42 0.00
-6 -12 8 0.10 0.00
-5 -12 8 -2.11 0.00
-4 -12 8 -0.78 0.00
-3 -12 8 -0.03 0.00
-2 -12 8 -0.84 0.00
-11 2 8 1.49 0.00
-10 4 8 0.86 0.00
-7 -11 9 0.11 0.00
-6 -11 9 -0.73 0.00
-2 -11 9 0.77 0.00
-1 -11 9 0.66 0.00
-11 1 9 -0.70 0.00
-10 3 9 -1.30 0.00
-9 5 9 0.58 0.00
-8 6 9 0.33 0.00
7 13 9 0.04 0.00
-4 -11 10 0.46 0.00
-3 -11 10 1.42 0.00
-2 -11 10 -0.41 0.00
-10 2 10 0.81 0.00
12 5 10 0.15 0.00
-8 6 10 -0.60 0.00
-7 7 10 -0.53 0.00
-6 8 10 0.26 0.00
8 12 10 1.31 0.00
-5 -10 11 -0.83 0.00
-4 -10 11 -0.34 0.00
-3 -10 11 -0.37 0.00
-2 -10 11 -0.65 0.00
-1 -10 11 -0.94 0.00
2 -9 11 -1.12 0.00
11 4 11 1.15 0.00
8 11 11 0.60 0.00
4 12 11 0.00 0.00
5 12 11 0.75 0.00
6 12 11 2.47 0.00
7 12 11 1.41 0.00
-3 -9 12 -0.03 0.00
-2 -9 12 0.71 0.00
-1 -9 12 -0.97 0.00
0 -9 12 -1.02 0.00
-6 7 12 0.03 0.00
-5 8 12 -1.23 0.00
8 10 12 -0.33 0.00
0 11 12 0.15 0.00
6 11 12 -1.94 0.00
7 11 12 -1.51 0.00
-5 -8 13 0.31 0.00
-4 -8 13 0.99 0.00
-3 -8 13 0.44 0.00
-2 -8 13 -0.59 0.00
-7 -7 13 -1.40 0.00
-6 -7 13 -0.47 0.00
8 -2 13 -0.34 0.00
10 3 13 -0.55 0.00
10 4 13 -0.54 0.00
-6 6 13 -0.22 0.00
-5 7 13 1.36 0.00
0 10 13 0.04 0.00
6 10 13 0.07 0.00
7 10 13 0.03 0.00
2 11 13 -0.55 0.00
3 11 13 -0.04 0.00
4 11 13 0.91 0.00
5 11 13 1.23 0.00
-4 -7 14 -0.47 0.00
-3 -7 14 -1.22 0.00
-2 -7 14 0.77 0.00
-1 -7 14 -0.53 0.00
-6 -6 14 0.25 0.00
-5 -6 14 -0.34 0.00
-7 -5 14 0.49 0.00
-6 -5 14 -0.47 0.00
-7 -4 14 2.44 0.00
8 0 14 -0.13 0.00
9 3 14 0.12 0.00
9 4 14 1.69 0.00
-5 6 14 -0.42 0.00
0 9 14 1.62 0.00
6 9 14 1.74 0.00
7 9 14 1.74 0.00
1 10 14 0.01 0.00
2 10 14 0.26 0.00
3 10 14 -0.84 0.00
4 10 14 -0.97 0.00
5 10 14 -0.16 0.00
-3 -6 15 1.08 0.00
-2 -6 15 -0.41 0.00
-1 -6 15 0.24 0.00
0 -6 15 0.64 0.00
-5 -5 15 -0.11 0.00
-4 -5 15 1.03 0.00
-6 -4 15 0.50 0.00
-5 -4 15 -0.51 0.00
-6 -3 15 -0.28 0.00
8 3 15 -2.19 0.00
-5 4 15 0.43 0.00
8 4 15 -2.20 0.00
-4 5 15 0.45 0.00
6 8 15 -1.13 0.00
2 9 15 0.08 0.00
3 9 15 0.68 0.00
4 9 15 -0.37 0.00
-3 -4 16 -0.29 0.00
-4 -3 16 -1.18 0.00
-5 -2 16 0.44 0.00
-3 5 16 -1.45 0.00
-2 6 16 0.01 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 230917)(APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.500 352 93 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.982
-1 1 0 3.174
0 1 0 1.917
1 1 0 2.267
1 2 0 3.702
-2 -1 1 4.193
-1 -1 1 2.856
0 -1 1 2.571
-1 0 1 2.512
0 0 1 1.516
1 0 1 2.479
-1 1 1 3.438
0 1 1 2.310
1 1 1 2.592
0 -2 2 5.147
0 0 2 3.033
1 1 2 3.592
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL DS-55LT in P-1
CELL 10.8762 11.3163 13.5343 83.08 87.00 70.85
SPGR P-1
# Solvent Accessible Volume = 352
# Electrons Found in S.A.V. = 92
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.808 0.933 0.415 ! 2.07 eA-3
C102 0.185 0.114 0.495 ! 1.90 eA-3
C103 0.703 0.960 0.423 ! 1.90 eA-3
C104 0.858 0.910 0.462 ! 1.88 eA-3
C105 0.200 0.048 0.499 ! 1.78 eA-3
C106 0.846 0.987 0.432 ! 1.65 eA-3
C107 0.797 0.061 0.494 ! 1.49 eA-3
C108 0.878 0.849 0.425 ! 1.48 eA-3
C109 0.311 0.028 0.500 ! 1.40 eA-3
C110 0.567 0.973 0.465 ! 1.36 eA-3
C111 0.919 0.833 0.482 ! 1.35 eA-3
C112 0.725 0.027 0.468 ! 1.32 eA-3
C113 0.325 0.101 0.482 ! 1.25 eA-3
C114 0.703 0.106 0.458 ! 1.20 eA-3
C115 0.222 0.995 0.455 ! 1.15 eA-3
C116 0.504 0.027 0.488 ! 1.14 eA-3
C117 0.423 0.021 0.490 ! 1.10 eA-3
C118 0.115 0.112 0.468 ! 1.08 eA-3
C119 1.000 0.054 0.499 ! 1.06 eA-3
C120 0.983 0.890 0.436 ! 1.06 eA-3
C121 0.625 1.004 0.378 ! 1.00 eA-3
C122 0.970 0.816 0.427 ! 1.00 eA-3
C123 0.808 0.973 0.332 ! 0.99 eA-3
C124 0.293 0.930 0.488 ! 0.99 eA-3
C125 0.934 0.935 0.386 ! 0.97 eA-3
Q126 0.028 0.800 0.470 ! 0.94 eA-3
C127 0.640 0.096 0.486 ! 0.94 eA-3
C128 0.207 0.912 0.436 ! 0.91 eA-3
C129 0.782 0.016 0.220 ! 0.90 eA-3
C130 0.353 0.049 0.451 ! 0.90 eA-3
C131 0.110 0.920 0.482 ! 0.89 eA-3
C132 0.207 0.820 0.442 ! 0.88 eA-3
C133 0.048 0.995 0.468 ! 0.85 eA-3
C134 0.860 0.851 0.358 ! 0.85 eA-3
C135 0.123 0.190 0.452 ! 0.83 eA-3
Q136 0.999 0.985 0.372 ! 0.83 eA-3
Q137 0.200 0.097 0.418 ! 0.82 eA-3
Q138 0.722 0.020 0.277 ! 0.78 eA-3
Q139 0.152 0.489 0.438 ! 0.78 eA-3
C140 0.656 0.167 0.507 ! 0.78 eA-3
Q141 0.752 0.138 0.342 ! 0.77 eA-3
Q142 0.923 0.752 0.486 ! 0.72 eA-3
C143 0.301 0.845 0.457 ! 0.72 eA-3
C144 0.130 0.976 0.427 ! 0.72 eA-3
Q145 0.077 0.762 0.488 ! 0.71 eA-3
Q146 0.497 0.127 0.418 ! 0.69 eA-3
C147 0.486 0.948 0.456 ! 0.69 eA-3
Q148 0.601 0.889 0.485 ! 0.68 eA-3
Q149 0.593 0.170 0.453 ! 0.67 eA-3
Q150 0.078 0.714 0.462 ! 0.67 eA-3
C151 0.298 0.907 0.438 ! 0.67 eA-3
Q152 0.530 0.306 0.188 ! 0.67 eA-3
Q153 0.409 1.005 0.402 ! 0.66 eA-3
C154 0.553 0.110 0.502 ! 0.65 eA-3
Q155 0.987 0.654 0.341 ! 0.65 eA-3
Q156 0.188 1.005 0.392 ! 0.65 eA-3
Q157 0.902 0.129 0.436 ! 0.65 eA-3
Q158 0.802 0.803 0.427 ! 0.65 eA-3
Q159 0.518 0.622 0.315 ! 0.64 eA-3
Q160 0.986 0.357 0.362 ! 0.64 eA-3
C161 0.401 0.091 0.454 ! 0.64 eA-3
Q162 0.204 0.573 0.016 ! 0.63 eA-3
Q163 0.372 0.740 0.421 ! 0.63 eA-3
Q164 0.252 0.158 0.095 ! 0.63 eA-3
C165 0.670 0.208 0.439 ! 0.63 eA-3
Q166 0.234 0.729 0.044 ! 0.62 eA-3
Q167 0.156 0.763 0.452 ! 0.62 eA-3
Q168 0.940 0.707 0.171 ! 0.62 eA-3
C169 0.103 0.842 0.454 ! 0.61 eA-3
Q170 0.654 0.433 0.218 ! 0.61 eA-3
Q171 0.219 0.741 0.482 ! 0.59 eA-3
Q172 0.455 0.078 0.315 ! 0.59 eA-3
Q173 0.674 0.271 0.485 ! 0.59 eA-3
Q174 0.675 0.773 0.154 ! 0.59 eA-3
Q175 0.577 0.097 0.391 ! 0.59 eA-3
Q176 0.720 0.761 0.486 ! 0.59 eA-3
Q177 0.504 0.148 0.353 ! 0.58 eA-3
Q178 0.717 0.394 0.054 ! 0.58 eA-3
C179 0.139 0.869 0.442 ! 0.58 eA-3
Q180 0.482 0.931 0.035 ! 0.58 eA-3
C181 0.826 0.158 0.482 ! 0.58 eA-3
Q182 0.142 0.169 0.205 ! 0.58 eA-3
Q183 0.468 0.115 0.488 ! 0.57 eA-3
C184 0.597 0.892 0.423 ! 0.57 eA-3
Q185 0.893 0.885 0.282 ! 0.56 eA-3
Q186 0.718 0.054 0.153 ! 0.56 eA-3
Q187 0.046 0.406 0.168 ! 0.56 eA-3
Q188 0.431 0.035 0.372 ! 0.56 eA-3
C189 0.036 0.172 0.454 ! 0.56 eA-3
Q190 0.448 0.933 0.398 ! 0.56 eA-3
Q191 0.729 0.499 0.326 ! 0.56 eA-3
Q192 0.343 0.184 0.403 ! 0.56 eA-3
Q193 0.281 0.303 0.074 ! 0.55 eA-3
Q194 0.298 0.156 0.341 ! 0.55 eA-3
Q195 0.991 0.275 0.469 ! 0.55 eA-3
Q196 0.674 0.504 0.422 ! 0.55 eA-3
Q197 0.575 0.218 0.269 ! 0.55 eA-3
Q198 0.568 0.625 0.033 ! 0.55 eA-3
Q199 0.385 0.911 0.424 ! 0.55 eA-3
;
_shelx_fab_checksum 20583
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
Zn Zn1 0.47472(3) 0.62211(4) 0.84717(3) 0.03308(13) Uani d 1 . .
Fe Fe2 0.43927(4) 0.23411(5) 0.85665(4) 0.03900(15) Uani d 1 . .
Cl Cl1 0.52109(11) 0.79161(10) 0.78268(8) 0.0647(3) Uani d 1 . .
P P1 0.27752(8) 0.52045(9) 0.73127(7) 0.0376(2) Uani d 1 . .
P P2 0.67782(8) 0.35081(8) 0.93268(7) 0.0330(2) Uani d 1 . .
O O1 0.3875(2) 0.5692(2) 0.74403(17) 0.0426(6) Uani d 1 . .
O O2 0.6294(2) 0.4785(2) 0.87509(18) 0.0417(6) Uani d 1 . .
O O3 0.6474(2) 0.3449(2) 1.04217(17) 0.0463(6) Uani d 1 . .
C C1 0.2815(3) 0.3860(3) 0.8149(3) 0.0367(8) Uani d 1 . .
C C2 0.3032(3) 0.3760(3) 0.9195(3) 0.0402(9) Uani d 1 . .
H H2 0.320034 0.436030 0.952957 0.048 Uiso calc 1 . .
C C3 0.2945(3) 0.2589(4) 0.9628(3) 0.0523(11) Uani d 1 . .
H H3 0.303599 0.228907 1.030021 0.063 Uiso calc 1 . .
C C4 0.2699(3) 0.1961(4) 0.8872(4) 0.0570(12) Uani d 1 . .
H H4 0.261225 0.116406 0.895544 0.068 Uiso calc 1 . .
C C5 0.2604(3) 0.2729(4) 0.7965(3) 0.0496(10) Uani d 1 . .
H H5 0.243203 0.253363 0.735020 0.059 Uiso calc 1 . .
C C6 0.6211(3) 0.2425(3) 0.8784(3) 0.0362(8) Uani d 1 . .
C C7 0.6063(3) 0.1295(3) 0.9303(3) 0.0471(10) Uani d 1 . .
H H7 0.614625 0.105764 0.998429 0.057 Uiso calc 1 . .
C C8 0.5768(4) 0.0606(4) 0.8595(4) 0.0678(14) Uani d 1 . .
H H8 0.561187 -0.015742 0.873187 0.081 Uiso calc 1 . .
C C9 0.5752(4) 0.1276(4) 0.7651(4) 0.0649(13) Uani d 1 . .
H H9 0.559885 0.102334 0.705343 0.078 Uiso calc 1 . .
C C10 0.6012(3) 0.2412(4) 0.7764(3) 0.0499(10) Uani d 1 . .
H H10 0.604341 0.303261 0.725479 0.060 Uiso calc 1 . .
C C11 0.1246(3) 0.6373(4) 0.7515(3) 0.0427(9) Uani d 1 . .
C C12 0.0110(4) 0.6064(4) 0.7686(3) 0.0569(11) Uani d 1 . .
H H12 0.014446 0.522963 0.770728 0.068 Uiso calc 1 . .
C C13 -0.1063(4) 0.6981(6) 0.7826(4) 0.0848(18) Uani d 1 . .
H H13 -0.181622 0.676544 0.794863 0.102 Uiso calc 1 . .
C C14 -0.1118(6) 0.8218(6) 0.7783(4) 0.104(2) Uani d 1 . .
H H14 -0.191045 0.884134 0.786912 0.125 Uiso calc 1 . .
C C15 0.0001(6) 0.8531(5) 0.7614(4) 0.0959(18) Uani d 1 . .
H H15 -0.003747 0.936779 0.758727 0.115 Uiso calc 1 . .
C C16 0.1170(4) 0.7617(4) 0.7483(3) 0.0690(13) Uani d 1 . .
H H16 0.192185 0.783751 0.737231 0.083 Uiso calc 1 . .
C C17 0.2753(8) 0.4920(7) 0.6042(4) 0.043(5) Uani d 0.489(6) A 1
C C18 0.3701(8) 0.3898(7) 0.5687(7) 0.071(4) Uani d 0.489(6) A 1
H H18 0.432548 0.334443 0.611589 0.086 Uiso calc 0.489(6) A 1
C C19 0.3715(9) 0.3702(7) 0.4692(7) 0.075(4) Uani d 0.489(6) A 1
H H19 0.434892 0.301731 0.445448 0.089 Uiso calc 0.489(6) A 1
C C20 0.2781(10) 0.4528(9) 0.4051(5) 0.082(5) Uani d 0.489(6) A 1
H H20 0.279024 0.439726 0.338502 0.099 Uiso calc 0.489(6) A 1
C C21 0.1833(8) 0.5551(10) 0.4406(5) 0.111(4) Uani d 0.489(6) A 1
H H21 0.120812 0.610435 0.397696 0.133 Uiso calc 0.489(6) A 1
C C22 0.1819(7) 0.5747(8) 0.5401(5) 0.085(4) Uani d 0.489(6) A 1
H H22 0.118467 0.643150 0.563838 0.102 Uiso calc 0.489(6) A 1
C C17' 0.2835(7) 0.4715(8) 0.6079(5) 0.049(5) Uani d 0.511(6) A 2
C C18' 0.4006(6) 0.4481(9) 0.5551(8) 0.069(4) Uani d 0.511(6) A 2
H H18' 0.472934 0.456146 0.583711 0.083 Uiso calc 0.511(6) A 2
C C19' 0.4095(7) 0.4128(11) 0.4594(8) 0.093(5) Uani d 0.511(6) A 2
H H19' 0.487806 0.397099 0.424055 0.112 Uiso calc 0.511(6) A 2
C C20' 0.3013(10) 0.4008(10) 0.4166(5) 0.099(6) Uani d 0.511(6) A 2
H H20' 0.307301 0.377117 0.352629 0.118 Uiso calc 0.511(6) A 2
C C21' 0.1843(7) 0.4242(11) 0.4695(5) 0.111(4) Uani d 0.511(6) A 2
H H21' 0.111921 0.416180 0.440859 0.133 Uiso calc 0.511(6) A 2
C C22' 0.1754(6) 0.4596(10) 0.5651(5) 0.090(4) Uani d 0.511(6) A 2
H H22' 0.097046 0.475226 0.600515 0.108 Uiso calc 0.511(6) A 2
C C23 0.8540(3) 0.2922(3) 0.9160(3) 0.0384(8) Uani d 1 B 2
C C24 0.8901(3) 0.2953(4) 0.8048(3) 0.0639(12) Uani d 1 B 2
H H24A 0.856071 0.240007 0.774862 0.096 Uiso calc 1 B 2
H H24B 0.983132 0.268206 0.797046 0.096 Uiso calc 1 B 2
H H24C 0.853762 0.379492 0.773077 0.096 Uiso calc 1 B 2
C C25 0.9086(3) 0.1572(4) 0.9670(4) 0.0681(13) Uani d 1 B 2
H H25A 0.882639 0.155297 1.035910 0.102 Uiso calc 1 B 2
H H25B 1.001853 0.128976 0.961834 0.102 Uiso calc 1 B 2
H H25C 0.875331 0.102779 0.935132 0.102 Uiso calc 1 B 2
C C26 0.9126(3) 0.3775(4) 0.9639(3) 0.0516(10) Uani d 1 B 2
H H26A 0.874965 0.462867 0.934755 0.077 Uiso calc 1 B 2
H H26B 1.005084 0.350603 0.952692 0.077 Uiso calc 1 B 2
H H26C 0.894395 0.372443 1.034154 0.077 Uiso calc 1 B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.0306(2) 0.0296(2) 0.0382(2) -0.00814(17) -0.00107(16) -0.00472(18)
Fe2 0.0314(3) 0.0322(3) 0.0542(4) -0.0083(2) -0.0004(2) -0.0133(3)
Cl1 0.0856(8) 0.0459(6) 0.0722(8) -0.0365(6) -0.0026(6) 0.0009(6)
P1 0.0346(5) 0.0438(6) 0.0346(5) -0.0115(4) -0.0035(4) -0.0076(5)
P2 0.0257(4) 0.0296(5) 0.0419(5) -0.0050(4) 0.0015(4) -0.0093(4)
O1 0.0425(14) 0.0533(16) 0.0376(14) -0.0231(12) -0.0018(11) -0.0054(12)
O2 0.0341(13) 0.0278(13) 0.0593(16) -0.0054(11) -0.0038(11) -0.0016(12)
O3 0.0404(14) 0.0521(16) 0.0441(15) -0.0108(12) 0.0074(11) -0.0121(13)
C1 0.0272(17) 0.041(2) 0.042(2) -0.0087(15) -0.0012(15) -0.0121(18)
C2 0.0390(19) 0.035(2) 0.042(2) -0.0043(16) 0.0019(16) -0.0099(18)
C3 0.036(2) 0.050(3) 0.060(3) -0.0049(19) 0.0069(18) 0.004(2)
C4 0.038(2) 0.038(2) 0.096(4) -0.0161(18) -0.002(2) -0.001(2)
C5 0.039(2) 0.049(2) 0.066(3) -0.0167(19) -0.0108(19) -0.016(2)
C6 0.0279(17) 0.0322(19) 0.046(2) -0.0042(15) 0.0020(15) -0.0098(17)
C7 0.036(2) 0.030(2) 0.069(3) -0.0022(16) -0.0056(18) -0.005(2)
C8 0.041(2) 0.034(2) 0.127(5) -0.0051(19) 0.003(3) -0.027(3)
C9 0.042(2) 0.069(3) 0.090(4) -0.011(2) 0.007(2) -0.060(3)
C10 0.034(2) 0.063(3) 0.056(3) -0.0152(19) 0.0095(17) -0.025(2)
C11 0.039(2) 0.049(2) 0.032(2) -0.0028(18) -0.0024(15) -0.0016(18)
C12 0.041(2) 0.077(3) 0.047(2) -0.008(2) 0.0006(18) -0.015(2)
C13 0.034(2) 0.132(5) 0.065(3) 0.005(3) 0.001(2) -0.016(4)
C14 0.066(4) 0.102(5) 0.090(4) 0.046(4) -0.002(3) -0.008(4)
C15 0.088(4) 0.056(3) 0.110(5) 0.022(3) -0.001(3) -0.007(3)
C16 0.064(3) 0.057(3) 0.076(3) -0.006(2) -0.005(2) -0.004(3)
C17 0.044(9) 0.061(8) 0.022(8) -0.012(6) 0.005(6) -0.017(6)
C18 0.073(8) 0.080(9) 0.051(7) 0.004(6) -0.018(6) -0.039(7)
C19 0.087(9) 0.085(9) 0.041(7) -0.007(8) 0.004(6) -0.027(6)
C20 0.103(11) 0.103(11) 0.039(7) -0.021(8) -0.006(7) -0.034(7)
C21 0.093(5) 0.196(12) 0.043(5) -0.037(8) -0.015(4) -0.033(6)
C22 0.083(7) 0.104(10) 0.041(6) 0.008(7) -0.016(5) -0.008(6)
C17' 0.050(10) 0.053(7) 0.054(11) -0.032(7) -0.008(8) 0.001(6)
C18' 0.061(6) 0.106(10) 0.048(6) -0.030(6) 0.005(5) -0.026(7)
C19' 0.078(8) 0.148(14) 0.066(8) -0.052(8) 0.015(6) -0.025(9)
C20' 0.083(10) 0.153(15) 0.056(9) -0.020(10) 0.007(8) -0.051(9)
C21' 0.093(5) 0.196(12) 0.043(5) -0.037(8) -0.015(4) -0.033(6)
C22' 0.058(6) 0.174(13) 0.053(6) -0.048(7) -0.003(5) -0.043(8)
C23 0.0256(17) 0.035(2) 0.052(2) -0.0045(15) 0.0014(15) -0.0092(18)
C24 0.036(2) 0.089(3) 0.067(3) -0.018(2) 0.0129(19) -0.026(3)
C25 0.037(2) 0.046(3) 0.107(4) 0.0033(19) -0.004(2) 0.001(3)
C26 0.0320(19) 0.062(3) 0.059(3) -0.0098(19) 0.0034(17) -0.017(2)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O3 . 2_667 114.14(10) ?
O2 Zn1 O1 . . 103.13(10) ?
O3 Zn1 O1 2_667 . 106.03(10) ?
O2 Zn1 Cl1 . . 112.26(7) ?
O3 Zn1 Cl1 2_667 . 112.38(8) ?
O1 Zn1 Cl1 . . 108.08(7) ?
C2 Fe2 C4 . . 68.05(16) ?
C2 Fe2 C1 . . 41.19(13) ?
C4 Fe2 C1 . . 68.47(14) ?
C2 Fe2 C8 . . 154.01(19) ?
C4 Fe2 C8 . . 103.82(16) ?
C1 Fe2 C8 . . 160.77(17) ?
C2 Fe2 C5 . . 68.50(15) ?
C4 Fe2 C5 . . 40.27(14) ?
C1 Fe2 C5 . . 40.91(13) ?
C8 Fe2 C5 . . 122.09(17) ?
C2 Fe2 C10 . . 127.99(15) ?
C4 Fe2 C10 . . 156.93(18) ?
C1 Fe2 C10 . . 111.24(15) ?
C8 Fe2 C10 . . 68.61(17) ?
C5 Fe2 C10 . . 124.13(16) ?
C2 Fe2 C9 . . 165.26(19) ?
C4 Fe2 C9 . . 119.38(17) ?
C1 Fe2 C9 . . 126.99(18) ?
C8 Fe2 C9 . . 40.18(16) ?
C5 Fe2 C9 . . 108.18(17) ?
C10 Fe2 C9 . . 41.04(16) ?
C2 Fe2 C7 . . 120.90(15) ?
C4 Fe2 C7 . . 120.82(16) ?
C1 Fe2 C7 . . 158.52(15) ?
C8 Fe2 C7 . . 40.57(15) ?
C5 Fe2 C7 . . 157.57(15) ?
C10 Fe2 C7 . . 68.37(16) ?
C9 Fe2 C7 . . 67.83(17) ?
C2 Fe2 C3 . . 40.54(14) ?
C4 Fe2 C3 . . 40.04(15) ?
C1 Fe2 C3 . . 68.60(14) ?
C8 Fe2 C3 . . 117.53(19) ?
C5 Fe2 C3 . . 67.77(16) ?
C10 Fe2 C3 . . 162.89(17) ?
C9 Fe2 C3 . . 152.94(19) ?
C7 Fe2 C3 . . 105.20(16) ?
C2 Fe2 C6 . . 109.61(14) ?
C4 Fe2 C6 . . 159.01(16) ?
C1 Fe2 C6 . . 124.51(14) ?
C8 Fe2 C6 . . 68.73(15) ?
C5 Fe2 C6 . . 160.11(15) ?
C10 Fe2 C6 . . 40.39(14) ?
C9 Fe2 C6 . . 68.31(14) ?
C7 Fe2 C6 . . 41.02(13) ?
C3 Fe2 C6 . . 124.57(16) ?
O1 P1 C1 . . 113.66(14) ?
O1 P1 C11 . . 110.78(17) ?
C1 P1 C11 . . 106.38(16) ?
O1 P1 C17 . . 108.8(3) ?
C1 P1 C17 . . 111.9(3) ?
C11 P1 C17 . . 105.0(3) ?
O1 P1 C17' . . 110.4(3) ?
C1 P1 C17' . . 105.4(3) ?
C11 P1 C17' . . 109.9(3) ?
O2 P2 O3 . . 116.01(14) ?
O2 P2 C6 . . 110.16(15) ?
O3 P2 C6 . . 109.75(16) ?
O2 P2 C23 . . 107.44(15) ?
O3 P2 C23 . . 108.32(15) ?
C6 P2 C23 . . 104.49(16) ?
P1 O1 Zn1 . . 141.30(15) ?
P2 O2 Zn1 . . 142.92(15) ?
P2 O3 Zn1 . 2_667 151.38(15) ?
C5 C1 C2 . . 106.7(3) ?
C5 C1 P1 . . 129.6(3) ?
C2 C1 P1 . . 123.7(3) ?
C5 C1 Fe2 . . 69.6(2) ?
C2 C1 Fe2 . . 69.22(18) ?
P1 C1 Fe2 . . 127.80(17) ?
C3 C2 C1 . . 108.0(3) ?
C3 C2 Fe2 . . 70.3(2) ?
C1 C2 Fe2 . . 69.59(19) ?
C3 C2 H2 . . 126.0 ?
C1 C2 H2 . . 126.0 ?
Fe2 C2 H2 . . 125.7 ?
C4 C3 C2 . . 108.1(4) ?
C4 C3 Fe2 . . 69.5(2) ?
C2 C3 Fe2 . . 69.1(2) ?
C4 C3 H3 . . 125.9 ?
C2 C3 H3 . . 125.9 ?
Fe2 C3 H3 . . 127.0 ?
C3 C4 C5 . . 108.9(3) ?
C3 C4 Fe2 . . 70.4(2) ?
C5 C4 Fe2 . . 70.0(2) ?
C3 C4 H4 . . 125.6 ?
C5 C4 H4 . . 125.6 ?
Fe2 C4 H4 . . 125.6 ?
C4 C5 C1 . . 108.3(3) ?
C4 C5 Fe2 . . 69.8(2) ?
C1 C5 Fe2 . . 69.46(19) ?
C4 C5 H5 . . 125.9 ?
C1 C5 H5 . . 125.9 ?
Fe2 C5 H5 . . 126.5 ?
C10 C6 C7 . . 107.5(3) ?
C10 C6 P2 . . 126.9(3) ?
C7 C6 P2 . . 124.9(3) ?
C10 C6 Fe2 . . 69.47(19) ?
C7 C6 Fe2 . . 69.41(19) ?
P2 C6 Fe2 . . 133.24(18) ?
C8 C7 C6 . . 108.0(4) ?
C8 C7 Fe2 . . 69.4(2) ?
C6 C7 Fe2 . . 69.56(19) ?
C8 C7 H7 . . 126.0 ?
C6 C7 H7 . . 126.0 ?
Fe2 C7 H7 . . 126.6 ?
C9 C8 C7 . . 108.1(4) ?
C9 C8 Fe2 . . 70.1(2) ?
C7 C8 Fe2 . . 70.0(2) ?
C9 C8 H8 . . 125.9 ?
C7 C8 H8 . . 125.9 ?
Fe2 C8 H8 . . 125.5 ?
C8 C9 C10 . . 108.5(4) ?
C8 C9 Fe2 . . 69.7(2) ?
C10 C9 Fe2 . . 69.4(2) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Fe2 C9 H9 . . 126.7 ?
C6 C10 C9 . . 107.8(4) ?
C6 C10 Fe2 . . 70.1(2) ?
C9 C10 Fe2 . . 69.6(2) ?
C6 C10 H10 . . 126.1 ?
C9 C10 H10 . . 126.1 ?
Fe2 C10 H10 . . 125.7 ?
C16 C11 C12 . . 118.6(4) ?
C16 C11 P1 . . 119.8(3) ?
C12 C11 P1 . . 121.6(3) ?
C13 C12 C11 . . 120.7(5) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 119.7(5) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 120.0(5) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.3(5) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C11 . . 120.7(5) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
C18 C17 C22 . . 120.0 ?
C18 C17 P1 . . 119.9(5) ?
C22 C17 P1 . . 120.1(5) ?
C17 C18 C19 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C20 C21 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C17 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C17 C22 H22 . . 120.0 ?
C18' C17' C22' . . 120.0 ?
C18' C17' P1 . . 117.8(5) ?
C22' C17' P1 . . 122.2(5) ?
C17' C18' C19' . . 120.0 ?
C17' C18' H18' . . 120.0 ?
C19' C18' H18' . . 120.0 ?
C20' C19' C18' . . 120.0 ?
C20' C19' H19' . . 120.0 ?
C18' C19' H19' . . 120.0 ?
C19' C20' C21' . . 120.0 ?
C19' C20' H20' . . 120.0 ?
C21' C20' H20' . . 120.0 ?
C22' C21' C20' . . 120.0 ?
C22' C21' H21' . . 120.0 ?
C20' C21' H21' . . 120.0 ?
C21' C22' C17' . . 120.0 ?
C21' C22' H22' . . 120.0 ?
C17' C22' H22' . . 120.0 ?
C24 C23 C25 . . 109.9(3) ?
C24 C23 C26 . . 109.0(3) ?
C25 C23 C26 . . 109.3(3) ?
C24 C23 P2 . . 110.3(2) ?
C25 C23 P2 . . 109.9(2) ?
C26 C23 P2 . . 108.4(2) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
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
Zn1 O2 . 1.934(2) ?
Zn1 O3 2_667 1.936(2) ?
Zn1 O1 . 1.980(2) ?
Zn1 Cl1 . 2.2092(10) ?
Fe2 C2 . 2.032(3) ?
Fe2 C4 . 2.036(4) ?
Fe2 C1 . 2.037(3) ?
Fe2 C8 . 2.038(4) ?
Fe2 C5 . 2.039(3) ?
Fe2 C10 . 2.040(3) ?
Fe2 C9 . 2.043(4) ?
Fe2 C7 . 2.046(3) ?
Fe2 C3 . 2.048(4) ?
Fe2 C6 . 2.048(3) ?
P1 O1 . 1.498(2) ?
P1 C1 . 1.773(4) ?
P1 C11 . 1.785(4) ?
P1 C17 . 1.790(6) ?
P1 C17' . 1.812(6) ?
P2 O2 . 1.498(2) ?
P2 O3 . 1.500(2) ?
P2 C6 . 1.785(4) ?
P2 C23 . 1.822(3) ?
C1 C5 . 1.424(5) ?
C1 C2 . 1.431(5) ?
C2 C3 . 1.414(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.398(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.403(5) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C10 . 1.411(5) ?
C6 C7 . 1.435(5) ?
C7 C8 . 1.416(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.402(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.431(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C16 . 1.379(6) ?
C11 C12 . 1.390(5) ?
C12 C13 . 1.377(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.375(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.376(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.370(6) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.3900 ?
C17 C22 . 1.3900 ?
C18 C19 . 1.3900 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.3900 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.3900 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C17' C18' . 1.3900 ?
C17' C22' . 1.3900 ?
C18' C19' . 1.3900 ?
C18' H18' . 0.9300 ?
C19' C20' . 1.3900 ?
C19' H19' . 0.9300 ?
C20' C21' . 1.3900 ?
C20' H20' . 0.9300 ?
C21' C22' . 1.3900 ?
C21' H21' . 0.9300 ?
C22' H22' . 0.9300 ?
C23 C24 . 1.534(5) ?
C23 C25 . 1.535(5) ?
C23 C26 . 1.535(5) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
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
C2 H2 O3 2_667 0.93 2.63 3.474(5) 152.0
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
C1 P1 O1 Zn1 . . . . -52.3(3) ?
C11 P1 O1 Zn1 . . . . 67.5(3) ?
C17 P1 O1 Zn1 . . . . -177.7(3) ?
C17' P1 O1 Zn1 . . . . -170.5(4) ?
O3 P2 O2 Zn1 . . . . -53.6(3) ?
C6 P2 O2 Zn1 . . . . 71.9(3) ?
C23 P2 O2 Zn1 . . . . -174.9(2) ?
O2 P2 O3 Zn1 . . . 2_667 54.1(4) ?
C6 P2 O3 Zn1 . . . 2_667 -71.5(4) ?
C23 P2 O3 Zn1 . . . 2_667 174.9(3) ?
O1 P1 C1 C5 . . . . -136.0(3) ?
C11 P1 C1 C5 . . . . 101.8(3) ?
C17 P1 C1 C5 . . . . -12.3(5) ?
C17' P1 C1 C5 . . . . -14.9(4) ?
O1 P1 C1 C2 . . . . 46.7(3) ?
C11 P1 C1 C2 . . . . -75.5(3) ?
C17 P1 C1 C2 . . . . 170.4(4) ?
C17' P1 C1 C2 . . . . 167.8(3) ?
O1 P1 C1 Fe2 . . . . -42.0(3) ?
C11 P1 C1 Fe2 . . . . -164.2(2) ?
C17 P1 C1 Fe2 . . . . 81.7(4) ?
C17' P1 C1 Fe2 . . . . 79.0(3) ?
C5 C1 C2 C3 . . . . -0.2(4) ?
P1 C1 C2 C3 . . . . 177.6(2) ?
Fe2 C1 C2 C3 . . . . -60.1(2) ?
C5 C1 C2 Fe2 . . . . 59.8(2) ?
P1 C1 C2 Fe2 . . . . -122.3(2) ?
C1 C2 C3 C4 . . . . 0.8(4) ?
Fe2 C2 C3 C4 . . . . -58.8(3) ?
C1 C2 C3 Fe2 . . . . 59.6(2) ?
C2 C3 C4 C5 . . . . -1.1(4) ?
Fe2 C3 C4 C5 . . . . -59.6(3) ?
C2 C3 C4 Fe2 . . . . 58.5(2) ?
C3 C4 C5 C1 . . . . 1.0(4) ?
Fe2 C4 C5 C1 . . . . -59.0(2) ?
C3 C4 C5 Fe2 . . . . 59.9(3) ?
C2 C1 C5 C4 . . . . -0.4(4) ?
P1 C1 C5 C4 . . . . -178.1(3) ?
Fe2 C1 C5 C4 . . . . 59.1(2) ?
C2 C1 C5 Fe2 . . . . -59.6(2) ?
P1 C1 C5 Fe2 . . . . 122.8(3) ?
O2 P2 C6 C10 . . . . 34.0(3) ?
O3 P2 C6 C10 . . . . 162.9(3) ?
C23 P2 C6 C10 . . . . -81.2(3) ?
O2 P2 C6 C7 . . . . -155.9(3) ?
O3 P2 C6 C7 . . . . -27.0(3) ?
C23 P2 C6 C7 . . . . 88.9(3) ?
O2 P2 C6 Fe2 . . . . -62.0(3) ?
O3 P2 C6 Fe2 . . . . 66.9(3) ?
C23 P2 C6 Fe2 . . . . -177.2(2) ?
C10 C6 C7 C8 . . . . -0.3(4) ?
P2 C6 C7 C8 . . . . -172.0(2) ?
Fe2 C6 C7 C8 . . . . 58.9(2) ?
C10 C6 C7 Fe2 . . . . -59.2(2) ?
P2 C6 C7 Fe2 . . . . 129.1(3) ?
C6 C7 C8 C9 . . . . 1.0(4) ?
Fe2 C7 C8 C9 . . . . 60.0(3) ?
C6 C7 C8 Fe2 . . . . -59.0(2) ?
C7 C8 C9 C10 . . . . -1.2(4) ?
Fe2 C8 C9 C10 . . . . 58.7(3) ?
C7 C8 C9 Fe2 . . . . -59.9(3) ?
C7 C6 C10 C9 . . . . -0.5(4) ?
P2 C6 C10 C9 . . . . 171.0(3) ?
Fe2 C6 C10 C9 . . . . -59.6(2) ?
C7 C6 C10 Fe2 . . . . 59.2(2) ?
P2 C6 C10 Fe2 . . . . -129.3(3) ?
C8 C9 C10 C6 . . . . 1.0(4) ?
Fe2 C9 C10 C6 . . . . 60.0(2) ?
C8 C9 C10 Fe2 . . . . -58.9(3) ?
O1 P1 C11 C16 . . . . 17.6(4) ?
C1 P1 C11 C16 . . . . 141.6(3) ?
C17 P1 C11 C16 . . . . -99.6(4) ?
C17' P1 C11 C16 . . . . -104.7(4) ?
O1 P1 C11 C12 . . . . -163.6(3) ?
C1 P1 C11 C12 . . . . -39.6(3) ?
C17 P1 C11 C12 . . . . 79.2(4) ?
C17' P1 C11 C12 . . . . 74.1(4) ?
C16 C11 C12 C13 . . . . -0.2(6) ?
P1 C11 C12 C13 . . . . -179.0(3) ?
C11 C12 C13 C14 . . . . 0.8(7) ?
C12 C13 C14 C15 . . . . -0.8(9) ?
C13 C14 C15 C16 . . . . 0.2(9) ?
C14 C15 C16 C11 . . . . 0.3(8) ?
C12 C11 C16 C15 . . . . -0.3(7) ?
P1 C11 C16 C15 . . . . 178.5(4) ?
O1 P1 C17 C18 . . . . 72.9(5) ?
C1 P1 C17 C18 . . . . -53.5(5) ?
C11 P1 C17 C18 . . . . -168.5(5) ?
O1 P1 C17 C22 . . . . -104.6(5) ?
C1 P1 C17 C22 . . . . 128.9(5) ?
C11 P1 C17 C22 . . . . 14.0(5) ?
C22 C17 C18 C19 . . . . 0.0 ?
P1 C17 C18 C19 . . . . -177.6(6) ?
C17 C18 C19 C20 . . . . 0.0 ?
C18 C19 C20 C21 . . . . 0.0 ?
C19 C20 C21 C22 . . . . 0.0 ?
C20 C21 C22 C17 . . . . 0.0 ?
C18 C17 C22 C21 . . . . 0.0 ?
P1 C17 C22 C21 . . . . 177.6(6) ?
O1 P1 C17' C18' . . . . 18.9(6) ?
C1 P1 C17' C18' . . . . -104.2(5) ?
C11 P1 C17' C18' . . . . 141.5(5) ?
O1 P1 C17' C22' . . . . -159.8(5) ?
C1 P1 C17' C22' . . . . 77.1(5) ?
C11 P1 C17' C22' . . . . -37.2(6) ?
C22' C17' C18' C19' . . . . 0.0 ?
P1 C17' C18' C19' . . . . -178.8(7) ?
C17' C18' C19' C20' . . . . 0.0 ?
C18' C19' C20' C21' . . . . 0.0 ?
C19' C20' C21' C22' . . . . 0.0 ?
C20' C21' C22' C17' . . . . 0.0 ?
C18' C17' C22' C21' . . . . 0.0 ?
P1 C17' C22' C21' . . . . 178.7(7) ?
O2 P2 C23 C24 . . . . -54.5(3) ?
O3 P2 C23 C24 . . . . 179.5(3) ?
C6 P2 C23 C24 . . . . 62.6(3) ?
O2 P2 C23 C25 . . . . -175.8(3) ?
O3 P2 C23 C25 . . . . 58.2(3) ?
C6 P2 C23 C25 . . . . -58.8(3) ?
O2 P2 C23 C26 . . . . 64.8(3) ?
O3 P2 C23 C26 . . . . -61.2(3) ?
C6 P2 C23 C26 . . . . -178.1(2) ?
_cod_database_fobs_code 2022364