#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:04:47 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022308.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_2022308
loop_
_publ_author_name
'Cao, Bing-Jun'
'Li, Ran'
'Huang, Xi-He'
_publ_section_title
;
Synthesis, structure and photophysical properties of two tetranuclear
copper(I) iodide complexes based on acetylpyridine and diphosphine mixed
ligands
;
_journal_coeditor_code KY3202
_journal_issue 2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229620016745
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Cu4 I4 (C6 H7 N O)2 (C27 H26 P2)2]'
_chemical_formula_sum 'C68 H66 Cu4 I4 N2 O2 P4'
_chemical_formula_weight 1828.86
_chemical_name_systematic
'[\m~2~-1,3-Bis(diphenylphosphanyl)propane-\k^2^P:P']di-\m~3~-iodido-di-\m~2~-iodido-[1-(pyridin-4-yl)ethan-1-one-\kN]tetracopper(I)'
_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
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/1
_cell_angle_alpha 62.49(3)
_cell_angle_beta 68.32(3)
_cell_angle_gamma 83.71(3)
_cell_formula_units_Z 1
_cell_length_a 11.981(2)
_cell_length_b 12.996(3)
_cell_length_c 13.230(3)
_cell_measurement_reflns_used 5949
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25.03
_cell_measurement_theta_min 2.99
_cell_volume 1693.1(9)
_computing_cell_refinement
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
RAPID AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1993)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Rigaku R-axis RAPID'
_diffrn_measurement_method Oscillation
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1119
_diffrn_reflns_av_unetI/netI 0.1584
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 13417
_diffrn_reflns_theta_full 25.026
_diffrn_reflns_theta_max 25.026
_diffrn_reflns_theta_min 2.992
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 3.202
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.4103
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(RAPID AUTO; Rigaku, 1998)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.794
_exptl_crystal_description block
_exptl_crystal_F_000 892
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.18
_refine_diff_density_max 1.054
_refine_diff_density_min -1.313
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 379
_refine_ls_number_reflns 5949
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.038
_refine_ls_R_factor_all 0.1266
_refine_ls_R_factor_gt 0.0642
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1254
_refine_ls_wR_factor_ref 0.1539
_reflns_number_gt 3380
_reflns_number_total 5949
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ky3202sup1.cif
_cod_data_source_block CuL4
_cod_original_cell_volume 1693.2(8)
_cod_database_code 2022308
_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
;
0 0 2 29.88 4.53
0 0 2 8.91 14.41
0 0 3 2981.79 379.24
0 0 3 3089.18 298.25
0 0 4 1923.40 303.40
0 0 4 1987.91 163.05
0 0 5 79.86 6.33
0 0 5 71.73 4.45
0 0 5 87.77 25.77
0 0 6 1319.86 78.31
0 0 6 1304.87 79.16
0 0 6 1458.98 149.96
0 0 7 141.65 39.53
0 0 8 -0.26 13.00
0 0 9 798.18 108.24
0 0 10 222.43 69.44
0 0 11 13.56 20.19
0 0 12 -0.96 34.65
0 0 13 100.04 40.72
0 -1 12 81.40 54.62
0 -1 11 21.27 21.41
0 -1 10 280.48 82.94
0 -1 9 380.82 95.92
0 -1 8 -16.89 15.07
0 -1 7 135.38 24.30
0 -1 6 505.98 73.65
0 -1 6 416.36 16.32
0 -1 6 432.20 19.67
0 -1 5 505.11 28.27
0 -1 5 584.38 79.88
0 -1 5 540.39 28.29
0 1 -4 1041.28 94.55
0 -1 4 1172.89 78.89
0 -1 4 1132.51 159.50
0 -1 4 1151.35 72.02
0 1 -3 1085.64 133.18
0 -1 3 1209.64 79.06
0 -1 3 1203.59 168.16
0 1 -2 885.15 74.02
0 1 -2 943.62 59.76
0 -1 2 950.37 60.54
0 -1 2 948.45 80.68
0 1 -1 38.64 12.68
0 1 -1 39.15 6.73
0 -1 1 47.48 7.67
0 -1 1 35.38 3.90
0 1 2 175.95 13.41
0 -1 -2 180.91 8.31
0 1 3 8552.48 1865.14
0 -1 -3 8642.57 1915.43
0 1 4 2889.12 299.11
0 -1 -4 2709.73 293.89
0 1 5 0.58 9.65
0 1 5 1.58 5.52
0 -1 -5 3.23 5.25
0 1 6 453.35 25.41
0 1 6 374.07 64.17
0 -1 -6 429.16 22.91
0 1 7 25.41 3.31
0 1 7 21.85 12.42
0 1 8 30.40 26.15
0 1 9 802.57 109.49
0 1 10 322.93 85.80
0 1 11 -23.43 21.31
0 1 12 77.77 54.03
0 1 13 38.24 28.59
0 -2 12 7.35 22.38
0 -2 11 -7.86 19.68
0 -2 10 129.97 56.71
0 -2 9 234.35 69.83
0 -2 8 -4.82 14.38
0 -2 7 81.87 7.08
0 -2 7 95.21 5.49
0 -2 7 125.18 20.73
0 -2 6 19.08 4.43
0 -2 6 14.77 5.92
0 -2 6 -4.33 11.84
0 2 -5 161.06 19.83
0 -2 5 161.63 10.60
0 -2 5 179.07 21.45
0 2 -4 257.81 23.66
0 -2 4 231.54 25.76
0 -2 4 252.30 15.86
0 2 -3 157.92 15.91
0 2 -3 147.75 18.93
0 -2 3 198.36 16.88
0 -2 3 187.56 36.51
0 2 -2 130.54 16.95
0 2 -2 139.22 15.72
0 -2 2 128.66 32.37
0 -2 2 178.15 17.49
0 2 -1 1.72 5.12
0 -2 1 -0.54 9.36
0 -2 1 14.62 13.32
0 2 0 698.92 22.37
0 2 0 11.45 16.40
0 -2 0 710.43 63.51
0 2 1 53.34 8.28
0 -2 -1 68.14 8.13
0 2 2 206.60 15.28
0 -2 -2 235.08 16.36
0 2 3 853.91 52.11
0 -2 -3 922.89 59.06
0 2 4 737.15 58.18
0 -2 -4 812.60 69.80
0 2 5 14.21 6.87
0 -2 -5 21.72 7.68
0 2 6 452.99 26.26
0 -2 -6 420.62 24.34
0 2 7 215.19 17.08
0 -2 -7 189.94 15.15
0 2 8 145.63 9.73
0 2 8 204.67 42.26
0 -2 -8 171.00 13.44
0 2 9 143.50 7.45
0 2 9 192.98 28.18
0 2 10 36.50 33.99
0 2 11 18.41 19.76
0 2 12 68.28 49.71
0 2 13 17.60 25.01
0 -3 11 15.10 20.71
0 -3 10 19.28 34.23
0 -3 9 -1.03 27.53
0 -3 8 -2.27 3.04
0 -3 8 -17.39 14.66
0 -3 8 -0.28 3.70
0 -3 7 128.16 12.88
0 -3 7 125.91 13.64
0 -3 7 154.24 25.82
0 3 -6 146.43 21.24
0 -3 6 138.84 23.35
0 -3 6 145.05 11.94
0 3 -5 4.24 8.58
0 -3 5 5.87 5.85
0 -3 5 -4.68 17.45
0 3 -4 240.97 20.09
0 3 -4 195.83 23.11
0 -3 4 244.81 18.99
0 -3 4 241.40 40.74
0 3 -3 90.27 13.21
0 3 -3 96.44 14.16
0 -3 3 80.10 11.88
0 -3 3 78.69 22.84
0 3 -2 207.90 25.21
0 3 -2 234.46 22.35
0 -3 2 217.46 35.60
0 -3 2 201.95 23.84
0 3 -1 112.31 11.27
0 3 -1 97.89 24.64
0 -3 1 106.00 20.73
0 -3 1 136.24 25.41
0 3 0 91.36 19.32
0 3 0 67.21 11.83
0 -3 0 74.21 11.28
0 3 1 598.25 45.66
0 -3 -1 588.07 43.35
0 3 2 609.44 46.55
0 -3 -2 576.17 41.48
0 3 3 126.76 22.60
0 -3 -3 121.17 23.52
0 3 4 473.14 32.70
0 -3 -4 520.05 35.40
0 3 5 38.41 6.41
0 -3 -5 35.61 12.42
0 3 6 169.88 10.41
0 -3 -6 188.90 18.47
0 3 7 199.49 17.11
0 -3 -7 187.82 15.89
0 3 8 9.92 6.36
0 -3 -8 -0.79 5.58
0 3 9 279.23 42.85
0 3 9 299.34 19.99
0 -3 -9 276.36 18.52
0 3 10 124.32 50.49
0 3 10 162.00 14.41
0 -3 -10 168.52 12.30
0 3 11 65.03 20.84
0 3 11 30.44 4.55
0 3 12 -5.46 19.94
0 3 13 -27.79 42.99
0 3 14 -4.83 24.32
0 -4 10 40.09 39.71
0 -4 9 65.42 41.39
0 -4 8 33.51 15.47
0 -4 8 3.23 6.30
0 -4 8 2.54 4.67
0 -4 7 4.82 7.68
0 -4 7 31.67 15.96
0 -4 7 46.48 7.57
0 4 -6 44.28 24.55
0 -4 6 19.24 7.46
0 -4 6 28.48 23.50
0 4 -5 -11.03 17.35
0 4 -5 9.79 6.28
0 -4 5 0.54 7.15
0 -4 5 6.06 16.92
0 4 -4 1135.20 151.11
0 4 -4 1143.80 102.17
0 -4 4 1123.19 108.27
0 -4 4 1162.95 100.15
0 4 -3 1032.60 129.51
0 4 -3 1037.82 69.93
0 -4 3 1129.81 103.33
0 -4 3 1138.78 139.80
0 4 -2 150.01 19.23
0 4 -2 193.16 29.05
0 -4 2 155.85 12.78
0 -4 2 167.19 16.94
0 4 -1 454.94 53.97
0 4 -1 441.04 30.65
0 -4 1 4.06 21.66
0 -4 1 464.81 21.77
0 4 0 1788.42 244.49
0 4 0 1981.41 252.23
0 -4 0 1737.19 220.88
0 4 1 2529.29 362.79
0 -4 -1 2429.73 266.06
0 4 2 363.11 32.02
0 -4 -2 424.45 52.77
0 4 3 74.56 13.07
0 -4 -3 57.41 19.86
0 4 4 1563.81 143.00
0 -4 -4 1464.90 129.24
0 4 5 53.06 15.05
0 -4 -5 53.28 8.61
0 4 6 490.93 44.92
0 -4 -6 543.03 53.30
0 4 7 44.68 6.62
0 -4 -7 35.28 11.66
0 4 8 -6.41 8.36
0 -4 -8 5.35 5.03
0 4 9 560.66 45.82
0 -4 -9 495.21 37.55
0 4 10 857.40 67.99
0 -4 -10 786.98 62.53
0 4 11 3.10 5.74
0 4 11 7.97 29.00
0 -4 -11 19.03 7.43
0 4 12 9.05 22.35
0 4 12 44.10 7.88
0 -4 -12 44.13 6.64
0 4 13 106.26 61.90
0 4 14 12.77 25.13
0 -5 10 31.99 37.60
0 -5 9 134.98 56.18
0 -5 8 4.25 6.63
0 -5 8 11.70 7.09
0 -5 8 11.73 16.05
0 5 -7 36.65 16.03
0 -5 7 -6.20 7.20
0 -5 7 51.69 22.60
0 5 -6 77.89 28.03
0 -5 6 103.11 34.46
0 -5 6 97.87 14.88
0 5 -5 84.94 9.97
0 5 -5 75.84 28.54
0 -5 5 81.31 8.42
0 -5 5 83.07 29.42
0 5 -4 681.93 66.39
0 5 -4 692.40 65.53
0 -5 4 845.19 79.01
0 -5 4 772.37 75.15
0 5 -3 1695.85 181.05
0 5 -3 1663.64 145.70
0 -5 3 1742.62 159.28
0 -5 3 1804.71 190.86
0 5 -2 -15.97 13.33
0 5 -2 3.97 9.71
0 -5 2 5.51 8.09
0 -5 2 -7.55 9.96
0 5 -1 440.05 53.70
0 5 -1 448.41 31.25
0 -5 1 440.62 48.85
0 5 0 5282.99 912.91
0 5 0 5329.52 919.69
0 -5 0 5014.76 837.53
0 5 1 979.55 81.01
0 -5 -1 924.29 74.73
0 5 2 349.40 50.97
0 -5 -2 291.04 41.03
0 5 3 -0.72 8.33
0 -5 -3 4.80 13.48
0 5 4 1385.48 168.81
0 -5 -4 1330.68 118.75
0 5 5 250.76 34.15
0 -5 -5 243.40 20.84
0 5 6 2610.36 349.26
0 -5 -6 2456.40 322.28
0 5 7 8.55 10.90
0 -5 -7 9.90 12.32
0 5 8 5.30 10.19
0 -5 -8 24.40 7.51
0 5 9 448.57 44.40
0 -5 -9 483.48 49.98
0 5 10 768.44 71.16
0 -5 -10 667.94 59.32
0 5 11 4.37 8.61
0 -5 -11 8.14 8.03
0 5 12 16.49 19.26
0 5 12 7.85 11.36
0 -5 -12 -3.89 8.61
0 5 13 338.47 29.68
0 5 13 310.23 62.04
0 -5 -13 286.59 24.09
0 5 14 49.46 53.34
0 -6 9 77.80 27.43
0 -6 8 7.31 12.35
0 -6 8 -6.58 15.54
0 -6 8 2.26 8.20
0 6 -7 159.90 28.50
0 -6 7 79.53 15.28
0 -6 7 184.39 40.78
0 6 -6 213.02 29.94
0 -6 6 137.49 21.78
0 -6 6 216.75 45.78
0 6 -5 231.41 30.00
0 6 -5 189.37 28.63
0 -6 5 196.37 26.10
0 -6 5 193.10 28.85
0 6 -4 195.97 27.10
0 6 -4 197.89 25.62
0 -6 4 233.69 26.37
0 -6 4 193.88 16.44
0 6 -3 497.07 36.46
0 6 -3 531.07 73.95
0 -6 3 512.44 56.76
0 -6 3 601.71 54.33
0 6 -2 -7.21 11.30
0 6 -2 15.28 14.19
0 -6 2 7.10 12.05
0 6 -1 100.18 19.70
0 6 -1 46.90 17.77
0 -6 1 47.62 9.85
0 6 0 3644.81 606.65
0 6 0 3801.80 619.47
0 -6 0 3559.17 582.39
0 6 1 664.25 82.10
0 -6 -1 619.05 76.24
0 6 2 71.99 12.76
0 -6 -2 90.81 12.81
0 6 3 678.83 85.84
0 -6 -3 621.73 74.54
0 6 4 1213.74 109.00
0 -6 -4 1097.48 97.56
0 6 5 9.40 8.22
0 -6 -5 5.93 7.98
0 6 6 2338.06 315.01
0 -6 -6 2089.51 271.37
0 6 7 37.46 15.42
0 -6 -7 25.20 15.10
0 6 8 12.38 7.51
0 -6 -8 19.74 8.81
0 6 9 934.97 103.91
0 -6 -9 887.65 107.60
0 6 10 417.64 47.33
0 -6 -10 402.03 53.66
0 6 11 -3.97 10.95
0 -6 -11 9.44 11.14
0 6 12 -0.35 9.67
0 -6 -12 -2.76 5.32
0 6 13 280.06 36.93
0 6 13 164.27 53.24
0 -6 -13 194.79 17.18
0 6 14 19.34 23.57
0 -7 8 16.87 18.27
0 7 -7 -8.20 14.76
0 -7 7 47.59 18.87
0 -7 7 18.77 19.46
0 7 -6 -2.55 12.62
0 -7 6 11.36 11.46
0 -7 6 4.06 24.50
0 7 -5 68.82 20.38
0 7 -5 111.80 21.82
0 -7 5 99.10 12.79
0 -7 5 104.72 37.10
0 7 -4 200.70 30.63
0 7 -4 275.41 34.55
0 -7 4 226.29 31.82
0 -7 4 223.67 33.16
0 7 -3 21.22 8.71
0 7 -3 31.74 20.48
0 -7 3 8.61 7.61
0 7 -2 119.26 30.22
0 7 -2 133.38 15.46
0 -7 2 148.68 15.60
0 7 -1 38.75 19.11
0 7 -1 41.88 10.05
0 -7 1 33.89 15.97
0 7 0 464.47 61.46
0 7 0 486.31 40.16
0 -7 0 463.39 57.42
0 7 1 404.67 23.42
0 7 1 22.75 19.76
0 -7 -1 378.59 32.15
0 7 2 402.80 57.43
0 -7 -2 342.60 29.90
0 7 3 368.47 33.29
0 -7 -3 332.89 46.92
0 7 4 1095.63 141.88
0 -7 -4 1041.43 94.14
0 7 5 15.79 16.40
0 -7 -5 3.71 14.27
0 7 6 7.31 8.70
0 -7 -6 -1.61 13.73
0 7 7 67.38 12.48
0 -7 -7 47.51 10.86
0 7 8 159.61 29.45
0 -7 -8 114.21 15.99
0 7 9 864.01 104.47
0 -7 -9 860.44 113.91
0 7 10 147.91 17.17
0 -7 -10 200.18 36.40
0 7 11 5.14 12.70
0 -7 -11 -12.11 16.65
0 7 12 98.20 20.88
0 -7 -12 33.95 16.97
0 7 13 98.87 11.78
0 -7 -13 109.99 18.92
0 7 14 18.19 15.63
0 7 14 -15.71 22.30
0 -7 -14 26.53 16.63
0 8 -7 -40.45 19.53
0 -8 7 13.06 17.58
0 -8 7 -10.57 16.32
0 8 -6 -14.42 14.61
0 -8 6 -51.82 22.91
0 -8 6 -17.43 19.68
0 8 -5 41.56 20.00
0 8 -5 42.42 16.79
0 -8 5 0.32 19.34
0 -8 5 56.35 16.09
0 8 -4 -3.67 19.29
0 8 -4 86.83 16.19
0 -8 4 36.20 10.70
0 8 -3 29.88 10.19
0 8 -3 37.48 23.97
0 -8 3 13.43 16.29
0 8 -2 185.18 40.34
0 8 -2 198.89 20.94
0 -8 2 175.94 32.99
0 8 -1 17.75 9.81
0 8 -1 -4.28 8.64
0 -8 1 -5.23 8.78
0 8 0 22.06 19.86
0 8 0 45.85 11.30
0 -8 0 20.95 9.98
0 8 1 -13.68 14.88
0 8 1 19.31 15.97
0 -8 -1 14.42 9.65
0 8 2 246.09 27.67
0 -8 -2 228.38 39.73
0 8 3 52.37 22.93
0 -8 -3 73.28 24.74
0 8 4 398.73 38.71
0 -8 -4 302.84 32.23
0 8 5 -2.02 9.41
0 -8 -5 8.93 17.27
0 8 6 130.29 30.97
0 -8 -6 90.22 15.21
0 8 7 524.80 75.65
0 -8 -7 493.27 44.53
0 8 8 571.96 80.75
0 -8 -8 496.83 72.50
0 8 9 81.04 15.00
0 -8 -9 126.86 31.67
0 8 10 75.97 14.30
0 -8 -10 125.34 30.63
0 8 11 118.05 28.10
0 -8 -11 127.79 31.26
0 8 12 78.97 13.68
0 -8 -12 25.46 12.04
0 8 13 29.12 16.11
0 -8 -13 31.70 19.60
0 8 14 10.68 20.21
0 -8 -14 6.57 8.49
0 9 -6 30.85 17.73
0 -9 6 13.28 13.47
0 9 -5 62.65 20.25
0 9 -5 0.37 16.06
0 -9 5 14.80 13.50
0 9 -4 140.04 31.11
0 9 -4 126.49 25.34
0 -9 4 125.18 28.10
0 9 -3 152.59 31.11
0 9 -3 133.70 25.16
0 -9 3 207.73 24.32
0 9 -2 66.68 26.95
0 9 -2 53.62 23.10
0 -9 2 56.43 14.38
0 9 -1 -25.97 18.05
0 9 -1 7.91 19.13
0 -9 1 35.45 21.68
0 9 0 -6.21 10.08
0 9 0 1.90 17.05
0 -9 0 1.72 17.77
0 9 1 346.37 33.55
0 9 1 316.20 36.25
0 -9 -1 295.84 54.92
0 9 2 103.47 32.48
0 -9 -2 97.86 30.96
0 9 3 9.69 11.77
0 -9 -3 18.15 12.01
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9 8 12 12.53 14.12
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9 10 10 31.12 5.27
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10 -8 -3 122.98 29.99
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10 -8 -2 37.73 20.53
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10 -8 -1 -7.81 16.13
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10 -8 1 52.36 35.01
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10 -8 2 17.87 28.31
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10 -8 5 -2.20 23.27
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10 -7 -5 46.49 34.89
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10 -7 -4 230.14 39.96
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10 -7 -3 208.63 38.08
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10 -7 -2 31.79 31.88
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10 -7 -1 90.46 40.97
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10 -7 3 23.19 16.15
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10 -7 4 -4.40 22.66
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10 -6 -6 18.09 29.25
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10 -6 -5 -16.68 16.24
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10 -6 -3 61.92 35.44
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10 -6 -2 15.26 16.04
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10 -6 -1 11.93 15.11
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10 -6 0 171.38 32.48
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10 -6 2 -12.52 25.35
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10 -6 3 4.60 23.13
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10 -6 5 108.94 21.76
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10 -5 -6 106.16 41.80
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10 -5 -5 52.67 19.84
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10 -5 -4 23.63 27.39
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10 -5 -3 25.51 16.25
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10 -5 -2 94.45 23.75
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10 -5 -1 7.49 24.19
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10 -5 1 5.94 23.62
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10 -5 2 37.15 16.55
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10 -5 3 101.76 37.28
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10 -5 4 201.89 51.41
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10 -5 5 32.52 24.93
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10 -5 6 0.76 11.14
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10 -5 8 27.97 12.43
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10 -4 -6 150.52 29.30
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10 -4 -5 217.37 58.83
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10 -4 -4 -5.02 14.18
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10 -4 -3 5.63 14.37
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10 -4 -2 151.70 49.43
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10 -4 -1 34.79 28.04
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10 -4 0 145.07 26.65
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10 -4 1 -12.38 14.01
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10 -4 2 17.30 13.82
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10 -4 3 88.94 20.12
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10 -4 4 262.09 34.67
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10 -4 5 72.74 28.81
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10 -4 6 29.91 23.69
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10 -4 7 224.29 30.08
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10 -4 8 72.33 27.05
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10 -4 9 -8.41 17.15
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10 -4 10 -6.55 14.80
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10 -3 -6 125.11 25.23
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10 -3 -5 175.63 49.89
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10 -3 -4 18.20 15.36
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10 -3 -3 66.57 34.38
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10 -3 -2 201.34 53.92
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10 -3 -1 2.08 13.22
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10 -3 0 4.78 13.57
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10 -3 1 7.73 13.40
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10 -3 2 12.73 13.80
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10 -3 3 254.89 36.22
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-10 3 -3 304.16 38.70
10 -3 4 86.59 19.95
-10 3 -4 141.74 23.95
-10 3 -4 188.13 50.62
10 -3 5 76.18 18.09
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10 -3 6 173.15 40.38
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-10 3 -6 205.40 54.76
10 -3 7 151.52 22.99
-10 3 -7 246.31 59.04
-10 3 -7 186.41 33.27
10 -3 8 104.86 30.94
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10 -3 9 18.15 17.38
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-10 3 -10 67.18 17.39
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10 -2 -6 31.59 17.52
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10 -2 -5 19.93 26.67
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10 -2 -4 119.34 24.26
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10 -2 -3 76.42 33.88
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10 -2 -2 90.34 36.85
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10 -2 -1 5.26 13.36
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10 -2 0 -7.39 13.11
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10 -2 3 88.77 34.48
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10 -2 4 28.35 24.62
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10 -2 5 43.78 14.85
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10 -2 6 209.68 27.77
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-10 2 -6 232.36 49.85
10 -2 7 14.21 18.74
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10 -2 8 27.16 19.33
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10 -2 9 75.89 15.27
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10 -1 -4 132.13 27.18
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10 -1 -3 199.78 51.95
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10 -1 -2 14.63 23.84
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10 -1 -1 9.11 13.49
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10 -1 0 217.46 31.62
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10 -1 1 162.49 43.60
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10 -1 2 129.97 38.47
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10 -1 3 37.52 24.97
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10 -1 4 44.04 25.64
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10 -1 5 157.04 23.80
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10 -1 6 124.20 20.31
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10 -1 7 142.52 34.40
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10 -1 8 -2.06 9.87
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10 0 -1 -19.18 14.62
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10 0 0 356.56 46.98
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10 0 2 -6.43 21.44
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10 0 3 13.41 22.09
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10 0 4 616.07 107.74
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10 0 5 53.08 16.13
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10 0 6 151.30 22.93
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10 0 12 34.44 23.30
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-10 -1 -3 317.36 71.13
-10 -1 -3 258.46 22.76
-10 -1 -4 1145.90 127.48
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-10 -1 -6 26.12 15.66
-10 -1 -6 13.27 15.55
-10 -1 -7 450.04 61.94
-10 -1 -7 348.60 51.18
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-10 -1 -12 -3.45 14.46
10 1 13 33.23 22.05
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-10 -2 -9 4.87 20.12
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10 2 12 -5.35 13.54
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-10 -2 -12 2.85 14.84
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10 2 13 22.10 28.90
-10 -2 -13 -0.02 16.07
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10 3 11 8.42 11.87
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10 3 12 4.04 20.45
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-10 -4 -4 11.51 5.09
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-10 -4 -6 24.65 9.02
-10 -4 -7 -3.56 26.85
-10 -4 -7 126.07 16.86
-10 -4 -7 166.43 38.23
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10 4 10 -4.10 9.68
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10 4 13 35.88 14.58
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-10 -5 -1 307.75 42.48
-10 -5 -1 194.06 15.04
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-10 -5 -4 124.79 54.62
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-10 -5 -5 67.58 33.38
-10 -5 -6 38.28 20.31
-10 -5 -6 57.05 31.22
-10 -5 -7 154.34 44.34
-10 -5 -7 73.11 39.96
-10 -5 -8 170.18 28.70
-10 -5 -8 107.45 46.46
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10 5 10 -7.70 8.74
-10 -5 -10 167.33 29.00
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10 5 11 -12.10 15.51
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10 5 12 9.99 9.94
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10 5 13 36.52 22.98
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10 5 14 30.97 25.83
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-10 -6 -4 553.71 89.80
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10 6 10 0.34 7.21
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10 6 11 -6.98 12.82
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10 6 12 14.24 15.87
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10 6 13 44.91 23.07
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10 9 11 25.92 5.84
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10 9 13 -0.17 12.17
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10 10 13 6.06 11.53
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-10 -10 -13 -10.95 17.28
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11 -8 -2 41.81 22.09
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11 -8 -1 25.37 33.76
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11 -8 0 -21.33 32.44
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11 -8 1 129.10 52.25
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11 -8 2 1.25 26.27
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11 -8 3 -7.67 27.61
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11 -7 -3 277.71 77.16
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11 -7 -2 89.11 44.40
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11 -7 -1 37.29 20.06
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11 -7 2 -20.96 17.28
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11 -7 4 2.51 14.91
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11 -7 5 9.00 25.50
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11 -6 -4 44.86 34.57
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11 -6 -3 122.53 29.38
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11 -6 -1 50.71 36.04
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11 -6 0 -15.54 29.02
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11 -6 1 191.68 57.31
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11 -6 2 -1.18 24.32
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11 -6 3 39.12 30.94
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11 -6 4 42.27 30.63
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11 -6 5 56.00 19.38
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11 -5 -1 164.89 54.07
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11 -5 4 115.41 24.27
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11 -5 5 128.88 41.16
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11 -5 6 13.73 24.97
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11 -5 7 -0.58 12.21
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11 -4 -3 49.12 34.84
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11 -4 -2 127.64 29.32
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11 -4 -1 277.58 45.12
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11 -4 1 -2.00 24.93
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11 -4 4 93.37 23.32
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11 -4 5 145.26 27.45
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11 -4 7 9.59 21.86
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11 -4 9 32.79 13.24
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11 -3 -4 31.78 29.91
11 -3 -3 62.06 35.49
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11 -3 -2 217.53 37.65
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11 -3 4 9.13 23.72
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11 -3 6 129.80 23.31
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11 -3 7 128.91 38.39
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11 -3 8 144.52 22.86
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11 -3 9 20.64 20.74
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11 -2 -4 27.35 30.03
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11 -2 -3 37.11 18.30
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11 -2 -2 113.74 25.59
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11 -2 -1 44.82 30.43
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11 -2 4 5.92 13.30
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11 -2 5 24.01 25.33
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11 -2 6 19.32 22.18
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11 -2 8 -5.70 18.89
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11 -2 9 23.72 13.38
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11 -1 -3 181.82 35.13
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11 -1 -2 14.65 16.37
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11 -1 -1 41.18 30.31
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11 -1 0 46.65 18.17
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11 -1 1 156.41 28.52
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11 -1 2 3.51 13.53
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11 -1 3 54.55 17.73
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11 -1 4 106.12 21.98
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11 -1 5 129.83 23.65
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11 -1 6 1.84 20.20
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11 -1 7 20.56 13.26
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11 0 2 -1.93 13.51
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11 0 5 326.97 44.98
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-13 1 -5 -10.35 21.30
13 -1 6 85.73 25.25
-13 1 -6 154.26 40.92
-13 1 -6 156.16 37.81
-13 1 -7 -7.94 36.35
-13 1 -7 42.50 25.33
-13 1 -8 41.26 33.22
-13 1 -8 94.55 43.85
-13 1 -9 -7.52 29.07
-13 1 -9 34.07 20.39
-13 0 0 116.11 38.87
-13 0 -1 163.04 46.17
-13 0 -2 46.47 46.34
-13 0 -3 24.96 38.24
-13 0 -3 13.28 19.37
-13 0 -4 139.25 72.53
-13 0 -4 199.72 39.25
-13 0 -5 64.25 26.78
-13 0 -5 105.98 29.92
-13 0 -6 60.79 22.19
-13 0 -6 7.09 23.08
-13 0 -7 -15.96 19.09
-13 0 -7 12.28 17.33
-13 0 -8 -13.51 20.75
-13 0 -8 22.97 28.76
-13 0 -9 9.43 31.59
-13 0 -9 77.00 23.22
-13 -1 0 93.17 35.06
-13 -1 -1 169.42 43.99
-13 -1 -2 25.63 21.38
-13 -1 -2 0.06 11.54
-13 -1 -3 163.37 31.01
-13 -1 -3 148.92 41.55
-13 -1 -4 109.86 37.22
-13 -1 -4 133.68 27.41
-13 -1 -5 136.06 17.48
-13 -1 -5 183.54 38.55
-13 -1 -6 6.02 16.54
-13 -1 -6 -35.80 19.81
-13 -1 -7 8.75 17.53
-13 -1 -7 9.22 19.03
-13 -1 -8 -5.86 20.54
-13 -1 -8 -65.51 33.82
-13 -1 -9 8.14 12.27
-13 -1 -9 -29.84 16.95
-13 -1 -10 32.93 16.27
-13 -1 -10 73.72 34.57
-13 -2 -1 -4.72 36.50
-13 -2 -2 12.35 8.17
-13 -2 -2 -18.27 22.39
-13 -2 -3 157.55 36.40
-13 -2 -3 113.83 13.09
-13 -2 -4 4.13 22.06
-13 -2 -4 18.42 12.67
-13 -2 -5 14.91 13.99
-13 -2 -5 57.69 23.26
-13 -2 -6 55.81 19.77
-13 -2 -6 66.85 27.05
-13 -2 -7 26.35 11.35
-13 -2 -7 64.12 23.02
-13 -2 -8 13.15 11.38
-13 -2 -8 74.12 34.08
-13 -2 -9 -5.84 19.94
-13 -2 -9 -17.67 17.93
-13 -2 -10 61.42 21.54
-13 -2 -10 21.71 26.27
-13 -3 -1 -35.63 27.11
-13 -3 -2 -51.17 46.62
-13 -3 -3 21.77 41.71
-13 -3 -3 34.80 11.26
-13 -3 -4 15.30 10.21
-13 -3 -4 21.73 21.31
-13 -3 -5 13.08 10.75
-13 -3 -5 -19.92 19.51
-13 -3 -6 105.66 19.40
-13 -3 -6 63.11 31.25
-13 -3 -7 70.11 11.69
-13 -3 -7 25.43 44.75
-13 -3 -8 -3.37 14.44
-13 -3 -9 4.02 17.90
-13 -3 -9 10.75 16.80
-13 -3 -10 -13.73 21.77
-13 -3 -10 65.00 19.57
-13 -3 -10 14.79 21.07
-13 -3 -11 21.10 16.88
-13 -3 -11 29.38 30.02
-13 -3 -11 9.29 12.19
-13 -4 -2 17.22 23.61
-13 -4 -3 92.20 54.04
-13 -4 -4 -11.35 35.17
-13 -4 -5 22.91 37.24
-13 -4 -6 65.54 11.53
-13 -4 -6 4.04 45.65
-13 -4 -7 -31.50 34.00
-13 -4 -7 110.87 16.43
-13 -4 -7 154.28 50.72
-13 -4 -8 49.62 23.97
-13 -4 -8 19.70 13.36
-13 -4 -8 8.36 35.65
-13 -4 -9 10.75 16.79
-13 -4 -9 -17.70 16.74
-13 -4 -9 -0.21 7.40
-13 -4 -10 13.72 19.09
-13 -4 -10 33.33 35.05
-13 -4 -10 55.57 20.78
-13 -4 -11 18.85 10.66
-13 -4 -11 -12.92 15.60
-13 -5 -3 -13.85 22.15
-13 -5 -3 59.19 23.98
-13 -5 -4 38.40 25.76
-13 -5 -4 47.64 27.83
-13 -5 -5 54.09 22.64
-13 -5 -5 1.16 22.14
-13 -5 -6 80.35 27.18
-13 -5 -6 26.91 45.64
-13 -5 -7 109.59 31.20
-13 -5 -7 68.99 52.03
-13 -5 -8 23.07 30.21
-13 -5 -8 -8.28 17.41
-13 -5 -9 62.50 33.49
-13 -5 -9 12.78 20.73
-13 -5 -10 160.01 36.16
-13 -5 -10 173.35 38.30
-13 -5 -11 7.94 28.75
-13 -5 -11 12.70 29.77
-13 -6 -4 12.71 22.99
-13 -6 -4 54.67 40.95
-13 -6 -5 116.07 49.49
-13 -6 -5 70.55 32.29
-13 -6 -6 23.04 21.88
-13 -6 -6 40.60 21.25
-13 -6 -7 -28.93 20.46
-13 -6 -7 -15.03 20.76
-13 -6 -8 -47.24 18.27
-13 -6 -8 33.76 18.27
-13 -6 -9 78.32 36.65
-13 -6 -9 20.53 21.82
-13 -6 -10 30.79 40.43
-13 -6 -10 80.89 42.01
-13 -6 -11 7.18 18.69
-13 -6 -11 32.96 31.16
-13 -7 -5 -4.96 36.15
-13 -7 -5 35.37 37.94
-13 -7 -6 56.37 39.56
-13 -7 -6 10.61 39.96
-13 -7 -7 85.10 43.38
-13 -7 -7 13.36 46.10
-13 -7 -8 9.81 20.82
-13 -7 -8 31.88 34.31
-13 -7 -9 32.34 22.00
-13 -7 -9 -7.85 35.20
-13 -7 -10 42.79 31.68
-13 -7 -10 -30.08 29.58
-14 1 -4 66.96 26.55
-14 1 -4 0.56 24.83
-14 1 -5 46.21 28.19
-14 1 -5 50.70 29.06
-14 0 -3 43.00 27.38
-14 0 -3 25.74 22.73
-14 0 -4 20.94 23.89
-14 0 -4 11.42 20.00
-14 0 -5 178.63 41.92
-14 0 -5 231.64 48.42
-14 0 -6 37.53 43.97
-14 0 -6 40.06 14.51
-14 0 -7 28.30 32.84
-14 0 -7 -9.58 20.06
-14 -1 -3 122.49 57.35
-14 -1 -3 65.36 13.08
-14 -1 -4 74.17 37.76
-14 -1 -4 108.02 15.86
-14 -1 -5 129.32 28.27
-14 -1 -5 106.05 67.51
-14 -1 -6 38.79 21.03
-14 -1 -6 45.90 46.04
-14 -1 -7 9.95 38.79
-14 -1 -7 28.17 19.86
-14 -2 -4 124.55 22.19
-14 -2 -4 46.84 67.99
-14 -2 -5 -3.82 13.05
-14 -2 -5 16.23 36.62
-14 -2 -6 -10.93 41.46
-14 -2 -6 28.55 10.41
-14 -2 -7 119.87 17.39
-14 -2 -7 68.96 60.77
-14 -2 -8 38.16 13.97
-14 -2 -8 33.99 24.91
-14 -3 -5 -2.42 21.78
-14 -3 -6 39.81 26.87
-14 -3 -7 155.23 16.73
-14 -3 -7 64.93 40.07
-14 -3 -8 15.64 9.58
-14 -3 -8 1.08 21.65
-14 -4 -6 42.89 27.45
-14 -4 -7 28.23 24.23
-14 -4 -7 0.32 22.30
-14 -4 -8 -18.19 24.13
-14 -4 -8 41.47 21.96
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 46545
_shelx_res_file
;
TITL a in P-1
a.res
created by SHELXL-2018/1 at 17:09:21 on 21-Dec-2020
CELL 0.71073 11.9813 12.9958 13.2303 62.491 68.318 83.714
ZERR 1.00 0.0024 0.0026 0.0026 0.030 0.030 0.030
LATT 1
SFAC C H N O P CU I
UNIT 68 66 2 2 4 4 4
ACTA
L.S. 10
BOND $H
EQIV $1 -x+2, -y+1, -z
EQIV $2 x+1, y, z
EQIV $3 x-1, y, z
HTAB C2 I1_$1
HTAB C14 O1_$2
HTAB C15 O1_$2
HTAB C32 I2
HTAB C34 I2_$3
CONF
FMAP 2
PLAN 10
WGHT 0.027000
FVAR 0.33013
I1 7 0.845335 0.407481 0.043765 11.00000 0.03620 0.04782 =
0.05105 -0.02640 -0.01091 0.00816
I2 7 0.838880 0.578093 0.269924 11.00000 0.05002 0.05357 =
0.05413 -0.02905 -0.01552 0.00270
CU1 6 1.094344 0.392765 -0.046893 11.00000 0.06103 0.05572 =
0.05497 -0.02244 -0.02370 0.02156
CU2 6 0.746474 0.400787 0.266595 11.00000 0.03991 0.04614 =
0.05380 -0.02126 -0.01689 0.01163
P1 5 1.137117 0.225959 0.089507 11.00000 0.03618 0.04176 =
0.04131 -0.01973 -0.01119 0.01416
P2 5 0.779828 0.240937 0.416786 11.00000 0.03476 0.04480 =
0.04252 -0.02377 -0.01196 0.00883
N1 3 0.571664 0.438234 0.283725 11.00000 0.04415 0.05405 =
0.06000 -0.03011 -0.01805 0.01629
C1 1 1.289345 0.224394 0.092135 11.00000 0.03841 0.04230 =
0.03335 -0.02096 -0.01307 0.00609
C2 1 1.366804 0.321437 0.016222 11.00000 0.03747 0.05421 =
0.06551 -0.01711 -0.01002 0.00983
AFIX 43
H2A 2 1.341316 0.389392 -0.034145 11.00000 -1.20000
AFIX 0
C3 1 1.481722 0.318824 0.014168 11.00000 0.03970 0.08040 =
0.06293 -0.02180 -0.00719 -0.00632
AFIX 43
H3A 2 1.533874 0.385333 -0.039362 11.00000 -1.20000
AFIX 0
C4 1 1.522322 0.223320 0.086928 11.00000 0.03895 0.08893 =
0.10939 -0.06447 -0.03674 0.02852
AFIX 43
H4A 2 1.600688 0.223603 0.084963 11.00000 -1.20000
AFIX 0
C5 1 1.445777 0.127186 0.162786 11.00000 0.09801 0.05177 =
0.15989 -0.02969 -0.09068 0.02287
AFIX 43
H5A 2 1.472488 0.059774 0.212553 11.00000 -1.20000
AFIX 0
C6 1 1.327055 0.126994 0.167990 11.00000 0.05782 0.06713 =
0.10577 -0.00351 -0.04565 0.00579
AFIX 43
H6A 2 1.274463 0.060973 0.222734 11.00000 -1.20000
AFIX 0
C7 1 1.124013 0.093071 0.079397 11.00000 0.03564 0.04647 =
0.05630 -0.02952 -0.02001 0.01887
C8 1 1.191773 0.088283 -0.026940 11.00000 0.08155 0.06009 =
0.05041 -0.03200 -0.01999 0.01408
AFIX 43
H8A 2 1.241000 0.153271 -0.092066 11.00000 -1.20000
AFIX 0
C9 1 1.188888 -0.010216 -0.039894 11.00000 0.08059 0.10167 =
0.08387 -0.06813 -0.01342 0.02198
AFIX 43
H9A 2 1.238394 -0.011780 -0.112275 11.00000 -1.20000
AFIX 0
C10 1 1.113226 -0.107421 0.053379 11.00000 0.08948 0.07798 =
0.11779 -0.07142 -0.05951 0.02792
AFIX 43
H10A 2 1.108179 -0.172510 0.042846 11.00000 -1.20000
AFIX 0
C11 1 1.048145 -0.105089 0.158178 11.00000 0.09332 0.05786 =
0.08458 -0.03090 -0.03422 -0.00328
AFIX 43
H11A 2 0.999612 -0.170454 0.223444 11.00000 -1.20000
AFIX 0
C12 1 1.052590 -0.002937 0.170668 11.00000 0.06673 0.05999 =
0.07611 -0.03395 -0.02574 0.00970
AFIX 43
H12A 2 1.004881 -0.002103 0.243910 11.00000 -1.20000
AFIX 0
C13 1 1.036595 0.187258 0.244986 11.00000 0.04559 0.04619 =
0.05230 -0.01646 -0.01570 0.02013
AFIX 23
H13A 2 0.956337 0.169134 0.253179 11.00000 -1.20000
H13B 2 1.062212 0.117121 0.299562 11.00000 -1.20000
AFIX 0
C14 1 1.029702 0.278879 0.286145 11.00000 0.02903 0.04654 =
0.05090 -0.02399 -0.01375 0.00928
AFIX 23
H14A 2 1.012456 0.351706 0.227213 11.00000 -1.20000
H14B 2 1.107409 0.290651 0.287873 11.00000 -1.20000
AFIX 0
C15 1 0.933719 0.247043 0.412006 11.00000 0.05576 0.05019 =
0.05022 -0.02903 -0.01462 0.00050
AFIX 23
H15A 2 0.941161 0.303859 0.437886 11.00000 -1.20000
H15B 2 0.948274 0.171858 0.469806 11.00000 -1.20000
AFIX 0
C16 1 0.752406 0.098635 0.430008 11.00000 0.02732 0.04243 =
0.04733 -0.02135 -0.01114 -0.00002
C17 1 0.799427 -0.001380 0.491686 11.00000 0.08708 0.04424 =
0.08148 -0.02087 -0.04536 0.00416
AFIX 43
H17A 2 0.849100 0.001006 0.530573 11.00000 -1.20000
AFIX 0
C18 1 0.775355 -0.103640 0.497423 11.00000 0.10650 0.04901 =
0.10474 -0.02063 -0.05822 0.00551
AFIX 43
H18A 2 0.806441 -0.170907 0.541931 11.00000 -1.20000
AFIX 0
C19 1 0.705225 -0.108270 0.437743 11.00000 0.09530 0.05071 =
0.08549 -0.03479 -0.02795 -0.00191
AFIX 43
H19A 2 0.691618 -0.178094 0.439148 11.00000 -1.20000
AFIX 0
C20 1 0.655144 -0.010809 0.376144 11.00000 0.11123 0.05621 =
0.08001 -0.03464 -0.05852 0.01269
AFIX 43
H20A 2 0.604960 -0.013915 0.338065 11.00000 -1.20000
AFIX 0
C21 1 0.680858 0.091536 0.372009 11.00000 0.08188 0.04035 =
0.06562 -0.01700 -0.04150 0.00163
AFIX 43
H21A 2 0.648890 0.158660 0.328499 11.00000 -1.20000
AFIX 0
C22 1 0.683562 0.218475 0.571465 11.00000 0.03943 0.03855 =
0.04259 -0.02998 -0.00872 0.01340
C23 1 0.724806 0.187105 0.665780 11.00000 0.05680 0.07393 =
0.04526 -0.02471 -0.02437 0.01868
AFIX 43
H23A 2 0.806462 0.178594 0.651742 11.00000 -1.20000
AFIX 0
C24 1 0.645847 0.168191 0.781031 11.00000 0.06717 0.07735 =
0.05703 -0.03497 -0.02498 0.01543
AFIX 43
H24A 2 0.674328 0.148542 0.843764 11.00000 -1.20000
AFIX 0
C25 1 0.525704 0.178701 0.801584 11.00000 0.05844 0.08219 =
0.05670 -0.03933 -0.00568 0.00239
AFIX 43
H25A 2 0.472593 0.163210 0.879777 11.00000 -1.20000
AFIX 0
C26 1 0.480993 0.211681 0.709478 11.00000 0.03348 0.07535 =
0.06070 -0.04245 0.00223 -0.00525
AFIX 43
H26A 2 0.399431 0.221198 0.723675 11.00000 -1.20000
AFIX 0
C27 1 0.561092 0.229896 0.596371 11.00000 0.03104 0.06707 =
0.04728 -0.02725 -0.00430 0.00286
AFIX 43
H27A 2 0.532147 0.250777 0.533724 11.00000 -1.20000
AFIX 0
C28 1 0.506201 0.386347 0.257519 11.00000 0.04756 0.05134 =
0.05998 -0.02294 -0.00739 0.01090
AFIX 43
H28A 2 0.545805 0.341120 0.219148 11.00000 -1.20000
AFIX 0
C29 1 0.385014 0.392675 0.281468 11.00000 0.04715 0.05353 =
0.08751 -0.05108 -0.01935 0.00531
AFIX 43
H29A 2 0.344730 0.355154 0.258231 11.00000 -1.20000
AFIX 0
C30 1 0.325216 0.456710 0.341242 11.00000 0.04184 0.04247 =
0.06685 -0.03178 -0.02085 0.01495
C31 1 0.389519 0.511698 0.370423 11.00000 0.03790 0.09870 =
0.11675 -0.08364 -0.02499 0.02071
AFIX 43
H31A 2 0.352262 0.557765 0.408470 11.00000 -1.20000
AFIX 0
C32 1 0.511975 0.497547 0.342168 11.00000 0.04680 0.06224 =
0.06719 -0.04621 -0.02185 0.00863
AFIX 43
H32A 2 0.554468 0.532259 0.366131 11.00000 -1.20000
AFIX 0
C33 1 0.186971 0.460971 0.379557 11.00000 0.04424 0.06115 =
0.11709 -0.05938 -0.02937 0.02677
C34 1 0.140748 0.574898 0.348724 11.00000 0.05202 0.08040 =
0.25285 -0.05990 -0.05070 0.02458
AFIX 33
H34A 2 0.206577 0.633003 0.307392 11.00000 -1.50000
H34B 2 0.096937 0.589140 0.296225 11.00000 -1.50000
H34C 2 0.088070 0.578119 0.422102 11.00000 -1.50000
AFIX 0
O1 4 0.127443 0.373364 0.430497 11.00000 0.05325 0.06739 =
0.21289 -0.07115 -0.03887 -0.00859
HKLF 4
REM a in P-1
REM R1 = 0.0642 for 3380 Fo > 4sig(Fo) and 0.1266 for all 5949 data
REM 379 parameters refined using 0 restraints
END
WGHT 0.0000 0.0000
REM Highest difference peak 1.054, deepest hole -1.313, 1-sigma level 0.168
Q1 1 0.8873 0.3967 -0.0285 11.00000 0.05 1.05
Q2 1 0.7967 0.5965 0.3414 11.00000 0.05 1.04
Q3 1 1.1582 0.5024 -0.1617 11.00000 0.05 0.90
Q4 1 0.6991 0.4144 0.3439 11.00000 0.05 0.87
Q5 1 0.8564 0.4568 0.2613 11.00000 0.05 0.84
Q6 1 0.7956 0.4205 0.1175 11.00000 0.05 0.83
Q7 1 0.7413 0.4993 0.3827 11.00000 0.05 0.80
Q8 1 0.8932 0.5596 0.1823 11.00000 0.05 0.78
Q9 1 0.8051 0.3832 -0.0447 11.00000 0.05 0.74
Q10 1 0.7458 0.3182 0.1562 11.00000 0.05 0.74
;
_shelx_res_checksum 26138
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
I I1 0.84534(6) 0.40748(6) 0.04377(6) 0.0454(2) Uani d 1 . .
I I2 0.83888(7) 0.57809(6) 0.26992(6) 0.0516(2) Uani d 1 . .
Cu Cu1 1.09434(13) 0.39277(12) -0.04689(12) 0.0591(4) Uani d 1 . .
Cu Cu2 0.74647(11) 0.40079(11) 0.26659(11) 0.0480(4) Uani d 1 . .
P P1 1.1371(2) 0.2260(2) 0.0895(2) 0.0413(7) Uani d 1 . .
P P2 0.7798(2) 0.2409(2) 0.4168(2) 0.0402(6) Uani d 1 . .
N N1 0.5717(8) 0.4382(8) 0.2837(8) 0.052(2) Uani d 1 . .
C C1 1.2893(9) 0.2244(8) 0.0921(8) 0.037(2) Uani d 1 . .
C C2 1.3668(10) 0.3214(10) 0.0162(10) 0.060(3) Uani d 1 . .
H H2A 1.341316 0.389392 -0.034145 0.072 Uiso calc 1 . .
C C3 1.4817(11) 0.3188(11) 0.0142(10) 0.068(4) Uani d 1 . .
H H3A 1.533874 0.385333 -0.039362 0.082 Uiso calc 1 . .
C C4 1.5223(11) 0.2233(12) 0.0869(12) 0.070(4) Uani d 1 . .
H H4A 1.600688 0.223603 0.084963 0.084 Uiso calc 1 . .
C C5 1.4458(15) 0.1272(12) 0.1628(15) 0.098(5) Uani d 1 . .
H H5A 1.472488 0.059774 0.212553 0.118 Uiso calc 1 . .
C C6 1.3271(12) 0.1270(11) 0.1680(12) 0.087(5) Uani d 1 . .
H H6A 1.274463 0.060973 0.222734 0.104 Uiso calc 1 . .
C C7 1.1240(9) 0.0931(9) 0.0794(9) 0.044(3) Uani d 1 . .
C C8 1.1918(12) 0.0883(10) -0.0269(10) 0.063(3) Uani d 1 . .
H H8A 1.241000 0.153271 -0.092066 0.076 Uiso calc 1 . .
C C9 1.1889(13) -0.0102(13) -0.0399(12) 0.084(4) Uani d 1 . .
H H9A 1.238394 -0.011780 -0.112275 0.101 Uiso calc 1 . .
C C10 1.1132(14) -0.1074(12) 0.0534(14) 0.079(4) Uani d 1 . .
H H10A 1.108179 -0.172510 0.042846 0.094 Uiso calc 1 . .
C C11 1.0481(13) -0.1051(11) 0.1582(12) 0.078(4) Uani d 1 . .
H H11A 0.999612 -0.170454 0.223444 0.093 Uiso calc 1 . .
C C12 1.0526(12) -0.0029(10) 0.1707(11) 0.067(3) Uani d 1 . .
H H12A 1.004881 -0.002103 0.243910 0.080 Uiso calc 1 . .
C C13 1.0366(10) 0.1873(9) 0.2450(9) 0.053(3) Uani d 1 . .
H H13A 0.956337 0.169134 0.253179 0.063 Uiso calc 1 . .
H H13B 1.062212 0.117121 0.299562 0.063 Uiso calc 1 . .
C C14 1.0297(9) 0.2789(8) 0.2861(8) 0.042(2) Uani d 1 . .
H H14A 1.012456 0.351706 0.227213 0.051 Uiso calc 1 . .
H H14B 1.107409 0.290651 0.287873 0.051 Uiso calc 1 . .
C C15 0.9337(10) 0.2470(9) 0.4120(9) 0.051(3) Uani d 1 . .
H H15A 0.941161 0.303859 0.437886 0.061 Uiso calc 1 . .
H H15B 0.948274 0.171858 0.469806 0.061 Uiso calc 1 . .
C C16 0.7524(8) 0.0986(8) 0.4300(8) 0.039(2) Uani d 1 . .
C C17 0.7994(12) -0.0014(9) 0.4917(11) 0.069(4) Uani d 1 . .
H H17A 0.849100 0.001006 0.530573 0.083 Uiso calc 1 . .
C C18 0.7754(14) -0.1036(11) 0.4974(13) 0.086(5) Uani d 1 . .
H H18A 0.806441 -0.170907 0.541931 0.104 Uiso calc 1 . .
C C19 0.7052(13) -0.1083(11) 0.4377(12) 0.076(4) Uani d 1 . .
H H19A 0.691618 -0.178094 0.439148 0.092 Uiso calc 1 . .
C C20 0.6551(13) -0.0108(10) 0.3761(11) 0.074(4) Uani d 1 . .
H H20A 0.604960 -0.013915 0.338065 0.089 Uiso calc 1 . .
C C21 0.6809(11) 0.0915(9) 0.3720(10) 0.061(3) Uani d 1 . .
H H21A 0.648890 0.158660 0.328499 0.073 Uiso calc 1 . .
C C22 0.6836(9) 0.2185(8) 0.5715(8) 0.038(2) Uani d 1 . .
C C23 0.7248(11) 0.1871(9) 0.6658(9) 0.059(3) Uani d 1 . .
H H23A 0.806462 0.178594 0.651742 0.071 Uiso calc 1 . .
C C24 0.6458(12) 0.1682(10) 0.7810(10) 0.065(3) Uani d 1 . .
H H24A 0.674328 0.148542 0.843764 0.079 Uiso calc 1 . .
C C25 0.5257(12) 0.1787(11) 0.8016(11) 0.067(3) Uani d 1 . .
H H25A 0.472593 0.163210 0.879777 0.081 Uiso calc 1 . .
C C26 0.4810(10) 0.2117(10) 0.7095(10) 0.057(3) Uani d 1 . .
H H26A 0.399431 0.221198 0.723675 0.068 Uiso calc 1 . .
C C27 0.5611(9) 0.2299(9) 0.5964(9) 0.051(3) Uani d 1 . .
H H27A 0.532147 0.250777 0.533724 0.061 Uiso calc 1 . .
C C28 0.5062(11) 0.3863(9) 0.2575(10) 0.059(3) Uani d 1 . .
H H28A 0.545805 0.341120 0.219148 0.070 Uiso calc 1 . .
C C29 0.3850(10) 0.3927(9) 0.2815(10) 0.057(3) Uani d 1 . .
H H29A 0.344730 0.355154 0.258231 0.068 Uiso calc 1 . .
C C30 0.3252(10) 0.4567(9) 0.3412(9) 0.048(3) Uani d 1 . .
C C31 0.3895(10) 0.5117(11) 0.3704(11) 0.072(4) Uani d 1 . .
H H31A 0.352262 0.557765 0.408470 0.087 Uiso calc 1 . .
C C32 0.5120(10) 0.4975(9) 0.3422(9) 0.052(3) Uani d 1 . .
H H32A 0.554468 0.532259 0.366131 0.062 Uiso calc 1 . .
C C33 0.1870(12) 0.4610(11) 0.3796(12) 0.068(3) Uani d 1 . .
C C34 0.1407(13) 0.5749(12) 0.3487(17) 0.138(8) Uani d 1 . .
H H34A 0.206577 0.633003 0.307392 0.208 Uiso calc 1 . .
H H34B 0.096937 0.589140 0.296225 0.208 Uiso calc 1 . .
H H34C 0.088070 0.578119 0.422102 0.208 Uiso calc 1 . .
O O1 0.1274(9) 0.3734(8) 0.4305(11) 0.110(4) Uani d 1 . .
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
I1 0.0362(4) 0.0478(4) 0.0510(4) 0.0082(3) -0.0109(3) -0.0264(3)
I2 0.0500(5) 0.0536(5) 0.0541(5) 0.0027(4) -0.0155(4) -0.0290(4)
Cu1 0.0610(10) 0.0557(9) 0.0550(8) 0.0216(7) -0.0237(7) -0.0224(7)
Cu2 0.0399(8) 0.0461(8) 0.0538(8) 0.0116(6) -0.0169(6) -0.0213(6)
P1 0.0362(16) 0.0418(15) 0.0413(15) 0.0142(12) -0.0112(12) -0.0197(12)
P2 0.0348(16) 0.0448(15) 0.0425(15) 0.0088(12) -0.0120(12) -0.0238(12)
N1 0.044(6) 0.054(6) 0.060(6) 0.016(5) -0.018(5) -0.030(5)
C1 0.038(6) 0.042(6) 0.033(5) 0.006(5) -0.013(4) -0.021(4)
C2 0.037(7) 0.054(7) 0.066(7) 0.010(6) -0.010(6) -0.017(6)
C3 0.040(8) 0.080(9) 0.063(8) -0.006(7) -0.007(6) -0.022(6)
C4 0.039(8) 0.089(10) 0.109(10) 0.029(7) -0.037(7) -0.064(8)
C5 0.098(13) 0.052(8) 0.160(14) 0.023(8) -0.091(12) -0.030(9)
C6 0.058(9) 0.067(9) 0.106(11) 0.006(7) -0.046(8) -0.004(8)
C7 0.036(6) 0.046(6) 0.056(7) 0.019(5) -0.020(5) -0.030(5)
C8 0.082(10) 0.060(8) 0.050(7) 0.014(7) -0.020(6) -0.032(6)
C9 0.081(11) 0.102(11) 0.084(10) 0.022(9) -0.013(8) -0.068(9)
C10 0.089(12) 0.078(10) 0.118(13) 0.028(9) -0.060(10) -0.071(10)
C11 0.093(12) 0.058(8) 0.085(10) -0.003(8) -0.034(9) -0.031(7)
C12 0.067(9) 0.060(8) 0.076(8) 0.010(7) -0.026(7) -0.034(7)
C13 0.046(7) 0.046(6) 0.052(6) 0.020(5) -0.016(5) -0.016(5)
C14 0.029(6) 0.047(6) 0.051(6) 0.009(5) -0.014(5) -0.024(5)
C15 0.056(8) 0.050(6) 0.050(6) 0.001(6) -0.015(5) -0.029(5)
C16 0.027(6) 0.042(6) 0.047(6) 0.000(5) -0.011(5) -0.021(5)
C17 0.087(10) 0.044(7) 0.081(9) 0.004(7) -0.045(8) -0.021(6)
C18 0.107(13) 0.049(8) 0.105(11) 0.006(8) -0.058(10) -0.021(7)
C19 0.095(12) 0.051(8) 0.085(9) -0.002(7) -0.028(8) -0.035(7)
C20 0.111(12) 0.056(8) 0.080(9) 0.013(8) -0.059(9) -0.035(7)
C21 0.082(10) 0.040(6) 0.066(8) 0.002(6) -0.041(7) -0.017(6)
C22 0.039(6) 0.039(5) 0.043(6) 0.013(5) -0.009(5) -0.030(5)
C23 0.057(8) 0.074(8) 0.045(7) 0.019(6) -0.024(6) -0.025(6)
C24 0.067(9) 0.077(9) 0.057(8) 0.015(7) -0.025(7) -0.035(6)
C25 0.058(9) 0.082(9) 0.057(8) 0.002(7) -0.006(6) -0.039(6)
C26 0.033(7) 0.075(8) 0.061(7) -0.005(6) 0.002(6) -0.042(6)
C27 0.031(6) 0.067(7) 0.047(6) 0.003(5) -0.004(5) -0.027(5)
C28 0.048(8) 0.051(7) 0.060(7) 0.011(6) -0.007(6) -0.023(6)
C29 0.047(8) 0.054(7) 0.088(8) 0.005(6) -0.019(6) -0.051(6)
C30 0.042(7) 0.042(6) 0.067(7) 0.015(5) -0.021(6) -0.032(5)
C31 0.038(8) 0.099(10) 0.117(10) 0.021(7) -0.025(7) -0.084(9)
C32 0.047(7) 0.062(7) 0.067(7) 0.009(6) -0.022(6) -0.046(6)
C33 0.044(8) 0.061(8) 0.117(10) 0.027(7) -0.029(7) -0.059(8)
C34 0.052(10) 0.080(11) 0.25(2) 0.025(9) -0.051(12) -0.060(12)
O1 0.053(6) 0.067(6) 0.213(12) -0.009(5) -0.039(7) -0.071(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu2 I1 Cu1 . 2_765 66.59(6) ?
Cu2 I1 Cu1 . . 117.54(5) ?
Cu1 I1 Cu1 2_765 . 84.66(6) ?
Cu1 I2 Cu2 2_765 . 69.51(6) ?
P1 Cu1 I2 . 2_765 117.05(10) yes
P1 Cu1 I1 . 2_765 114.46(10) yes
I2 Cu1 I1 2_765 2_765 111.04(6) yes
P1 Cu1 I1 . . 107.26(10) yes
I2 Cu1 I1 2_765 . 109.28(6) yes
I1 Cu1 I1 2_765 . 95.34(6) yes
P1 Cu1 Cu2 . 2_765 131.81(10) ?
I2 Cu1 Cu2 2_765 2_765 56.56(5) ?
I1 Cu1 Cu2 2_765 2_765 55.30(5) ?
I1 Cu1 Cu2 . 2_765 120.02(6) ?
N1 Cu2 P2 . . 118.3(3) yes
N1 Cu2 I2 . . 104.2(3) yes
P2 Cu2 I2 . . 104.59(9) yes
N1 Cu2 I1 . . 104.0(3) yes
P2 Cu2 I1 . . 114.27(9) yes
I2 Cu2 I1 . . 111.23(6) yes
N1 Cu2 Cu1 . 2_765 107.2(2) ?
P2 Cu2 Cu1 . 2_765 133.85(9) ?
I2 Cu2 Cu1 . 2_765 53.93(5) ?
I1 Cu2 Cu1 . 2_765 58.12(5) ?
C13 P1 C7 . . 101.4(5) ?
C13 P1 C1 . . 105.2(5) ?
C7 P1 C1 . . 102.4(4) ?
C13 P1 Cu1 . . 112.4(3) ?
C7 P1 Cu1 . . 118.1(3) ?
C1 P1 Cu1 . . 115.6(3) ?
C16 P2 C15 . . 106.5(5) ?
C16 P2 C22 . . 99.8(4) ?
C15 P2 C22 . . 104.5(5) ?
C16 P2 Cu2 . . 118.7(3) ?
C15 P2 Cu2 . . 111.6(3) ?
C22 P2 Cu2 . . 114.2(3) ?
C32 N1 C28 . . 115.3(10) ?
C32 N1 Cu2 . . 122.1(8) ?
C28 N1 Cu2 . . 121.4(8) ?
C6 C1 C2 . . 119.1(10) ?
C6 C1 P1 . . 120.9(8) ?
C2 C1 P1 . . 119.9(7) ?
C3 C2 C1 . . 120.0(10) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
C4 C3 C2 . . 122.3(11) ?
C4 C3 H3A . . 118.8 ?
C2 C3 H3A . . 118.8 ?
C3 C4 C5 . . 118.0(11) ?
C3 C4 H4A . . 121.0 ?
C5 C4 H4A . . 121.0 ?
C4 C5 C6 . . 121.3(11) ?
C4 C5 H5A . . 119.4 ?
C6 C5 H5A . . 119.4 ?
C1 C6 C5 . . 119.3(12) ?
C1 C6 H6A . . 120.4 ?
C5 C6 H6A . . 120.4 ?
C12 C7 C8 . . 117.0(11) ?
C12 C7 P1 . . 124.6(9) ?
C8 C7 P1 . . 118.4(9) ?
C7 C8 C9 . . 121.6(11) ?
C7 C8 H8A . . 119.2 ?
C9 C8 H8A . . 119.2 ?
C8 C9 C10 . . 121.0(12) ?
C8 C9 H9A . . 119.5 ?
C10 C9 H9A . . 119.5 ?
C11 C10 C9 . . 118.3(13) ?
C11 C10 H10A . . 120.9 ?
C9 C10 H10A . . 120.9 ?
C10 C11 C12 . . 120.1(13) ?
C10 C11 H11A . . 119.9 ?
C12 C11 H11A . . 119.9 ?
C7 C12 C11 . . 122.0(12) ?
C7 C12 H12A . . 119.0 ?
C11 C12 H12A . . 119.0 ?
C14 C13 P1 . . 115.4(7) ?
C14 C13 H13A . . 108.4 ?
P1 C13 H13A . . 108.4 ?
C14 C13 H13B . . 108.4 ?
P1 C13 H13B . . 108.4 ?
H13A C13 H13B . . 107.5 ?
C13 C14 C15 . . 112.9(8) ?
C13 C14 H14A . . 109.0 ?
C15 C14 H14A . . 109.0 ?
C13 C14 H14B . . 109.0 ?
C15 C14 H14B . . 109.0 ?
H14A C14 H14B . . 107.8 ?
C14 C15 P2 . . 113.6(7) ?
C14 C15 H15A . . 108.8 ?
P2 C15 H15A . . 108.8 ?
C14 C15 H15B . . 108.8 ?
P2 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C17 C16 C21 . . 117.3(10) ?
C17 C16 P2 . . 124.8(8) ?
C21 C16 P2 . . 117.9(7) ?
C18 C17 C16 . . 121.5(12) ?
C18 C17 H17A . . 119.2 ?
C16 C17 H17A . . 119.2 ?
C17 C18 C19 . . 120.1(12) ?
C17 C18 H18A . . 120.0 ?
C19 C18 H18A . . 120.0 ?
C20 C19 C18 . . 120.4(12) ?
C20 C19 H19A . . 119.8 ?
C18 C19 H19A . . 119.8 ?
C19 C20 C21 . . 118.2(12) ?
C19 C20 H20A . . 120.9 ?
C21 C20 H20A . . 120.9 ?
C20 C21 C16 . . 122.4(10) ?
C20 C21 H21A . . 118.8 ?
C16 C21 H21A . . 118.8 ?
C23 C22 C27 . . 117.8(9) ?
C23 C22 P2 . . 124.2(8) ?
C27 C22 P2 . . 118.0(7) ?
C22 C23 C24 . . 120.7(11) ?
C22 C23 H23A . . 119.6 ?
C24 C23 H23A . . 119.6 ?
C25 C24 C23 . . 119.3(11) ?
C25 C24 H24A . . 120.3 ?
C23 C24 H24A . . 120.3 ?
C24 C25 C26 . . 121.8(11) ?
C24 C25 H25A . . 119.1 ?
C26 C25 H25A . . 119.1 ?
C27 C26 C25 . . 117.6(11) ?
C27 C26 H26A . . 121.2 ?
C25 C26 H26A . . 121.2 ?
C26 C27 C22 . . 122.7(10) ?
C26 C27 H27A . . 118.6 ?
C22 C27 H27A . . 118.6 ?
N1 C28 C29 . . 126.0(11) ?
N1 C28 H28A . . 117.0 ?
C29 C28 H28A . . 117.0 ?
C28 C29 C30 . . 117.3(11) ?
C28 C29 H29A . . 121.3 ?
C30 C29 H29A . . 121.3 ?
C31 C30 C29 . . 118.6(11) ?
C31 C30 C33 . . 120.9(10) ?
C29 C30 C33 . . 120.4(10) ?
C30 C31 C32 . . 118.5(11) ?
C30 C31 H31A . . 120.7 ?
C32 C31 H31A . . 120.7 ?
N1 C32 C31 . . 124.1(11) ?
N1 C32 H32A . . 117.9 ?
C31 C32 H32A . . 117.9 ?
O1 C33 C34 . . 124.8(13) ?
O1 C33 C30 . . 118.6(11) ?
C34 C33 C30 . . 116.6(12) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 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
I1 Cu2 . 2.7032(17) yes
I1 Cu1 2_765 2.7920(18) yes
I1 Cu1 . 2.7962(18) yes
I2 Cu1 2_765 2.6039(17) yes
I2 Cu2 . 2.6881(17) yes
Cu1 P1 . 2.246(3) yes
Cu1 Cu2 2_765 3.017(3) ?
Cu2 N1 . 2.050(9) yes
Cu2 P2 . 2.240(3) yes
P1 C13 . 1.811(10) ?
P1 C7 . 1.820(11) ?
P1 C1 . 1.835(10) ?
P2 C16 . 1.830(10) ?
P2 C15 . 1.831(11) ?
P2 C22 . 1.839(9) ?
N1 C32 . 1.313(13) ?
N1 C28 . 1.313(14) ?
C1 C6 . 1.360(13) ?
C1 C2 . 1.363(13) ?
C2 C3 . 1.364(15) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.347(15) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.350(17) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.399(18) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C12 . 1.351(15) ?
C7 C8 . 1.367(14) ?
C8 C9 . 1.373(16) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.387(18) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.329(18) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.420(17) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.505(14) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.523(13) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.368(13) ?
C16 C21 . 1.379(13) ?
C17 C18 . 1.353(17) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.371(17) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.367(15) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.370(15) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C23 . 1.382(13) ?
C22 C27 . 1.387(13) ?
C23 C24 . 1.385(15) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.366(16) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.380(15) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.370(14) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C28 C29 . 1.369(15) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.375(14) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.360(15) ?
C30 C33 . 1.546(16) ?
C31 C32 . 1.388(15) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9300 ?
C33 O1 . 1.172(14) ?
C33 C34 . 1.447(17) ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 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
_geom_hbond_publ_flag
C2 H2A I1 2_765 0.93 3.25 4.056(11) 145.5 yes
C14 H14B O1 1_655 0.97 2.65 3.265(15) 121.4 yes
C15 H15A O1 1_655 0.97 2.45 3.125(14) 126.4 yes
C32 H32A I2 . 0.93 3.18 3.815(11) 127.1 yes
C34 H34B I2 1_455 0.96 3.26 4.109(16) 148.2 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
C13 P1 C1 C6 . . . . 57.6(11) ?
C7 P1 C1 C6 . . . . -48.0(11) ?
Cu1 P1 C1 C6 . . . . -177.8(9) ?
C13 P1 C1 C2 . . . . -123.1(9) ?
C7 P1 C1 C2 . . . . 131.2(9) ?
Cu1 P1 C1 C2 . . . . 1.4(10) ?
C6 C1 C2 C3 . . . . 2.1(18) ?
P1 C1 C2 C3 . . . . -177.1(10) ?
C1 C2 C3 C4 . . . . -1(2) ?
C2 C3 C4 C5 . . . . 1(2) ?
C3 C4 C5 C6 . . . . -1(2) ?
C2 C1 C6 C5 . . . . -3(2) ?
P1 C1 C6 C5 . . . . 176.6(12) ?
C4 C5 C6 C1 . . . . 2(3) ?
C13 P1 C7 C12 . . . . 1.0(10) ?
C1 P1 C7 C12 . . . . 109.5(10) ?
Cu1 P1 C7 C12 . . . . -122.2(9) ?
C13 P1 C7 C8 . . . . -178.1(9) ?
C1 P1 C7 C8 . . . . -69.6(9) ?
Cu1 P1 C7 C8 . . . . 58.6(9) ?
C12 C7 C8 C9 . . . . -1.0(18) ?
P1 C7 C8 C9 . . . . 178.2(10) ?
C7 C8 C9 C10 . . . . 2(2) ?
C8 C9 C10 C11 . . . . -3(2) ?
C9 C10 C11 C12 . . . . 3(2) ?
C8 C7 C12 C11 . . . . 0.5(17) ?
P1 C7 C12 C11 . . . . -178.6(10) ?
C10 C11 C12 C7 . . . . -2(2) ?
C7 P1 C13 C14 . . . . 177.7(7) ?
C1 P1 C13 C14 . . . . 71.3(8) ?
Cu1 P1 C13 C14 . . . . -55.2(8) ?
P1 C13 C14 C15 . . . . 173.5(7) ?
C13 C14 C15 P2 . . . . -66.3(10) ?
C16 P2 C15 C14 . . . . 81.4(8) ?
C22 P2 C15 C14 . . . . -173.5(7) ?
Cu2 P2 C15 C14 . . . . -49.7(8) ?
C15 P2 C16 C17 . . . . 33.5(11) ?
C22 P2 C16 C17 . . . . -74.9(10) ?
Cu2 P2 C16 C17 . . . . 160.4(9) ?
C15 P2 C16 C21 . . . . -145.3(9) ?
C22 P2 C16 C21 . . . . 106.3(9) ?
Cu2 P2 C16 C21 . . . . -18.4(10) ?
C21 C16 C17 C18 . . . . -1.0(18) ?
P2 C16 C17 C18 . . . . -179.9(11) ?
C16 C17 C18 C19 . . . . 2(2) ?
C17 C18 C19 C20 . . . . -3(2) ?
C18 C19 C20 C21 . . . . 2(2) ?
C19 C20 C21 C16 . . . . -2(2) ?
C17 C16 C21 C20 . . . . 0.9(18) ?
P2 C16 C21 C20 . . . . 179.9(10) ?
C16 P2 C22 C23 . . . . 97.0(9) ?
C15 P2 C22 C23 . . . . -13.0(10) ?
Cu2 P2 C22 C23 . . . . -135.2(8) ?
C16 P2 C22 C27 . . . . -80.7(9) ?
C15 P2 C22 C27 . . . . 169.2(8) ?
Cu2 P2 C22 C27 . . . . 47.0(9) ?
C27 C22 C23 C24 . . . . -0.2(16) ?
P2 C22 C23 C24 . . . . -177.9(9) ?
C22 C23 C24 C25 . . . . 1.2(18) ?
C23 C24 C25 C26 . . . . -2(2) ?
C24 C25 C26 C27 . . . . 2.2(19) ?
C25 C26 C27 C22 . . . . -1.2(18) ?
C23 C22 C27 C26 . . . . 0.2(17) ?
P2 C22 C27 C26 . . . . 178.0(9) ?
C32 N1 C28 C29 . . . . 2.6(16) ?
Cu2 N1 C28 C29 . . . . 170.4(8) ?
N1 C28 C29 C30 . . . . -1.8(17) ?
C28 C29 C30 C31 . . . . 1.5(16) ?
C28 C29 C30 C33 . . . . -175.7(10) ?
C29 C30 C31 C32 . . . . -2.1(17) ?
C33 C30 C31 C32 . . . . 175.0(10) ?
C28 N1 C32 C31 . . . . -3.3(16) ?
Cu2 N1 C32 C31 . . . . -171.0(9) ?
C30 C31 C32 N1 . . . . 3.2(18) ?
C31 C30 C33 O1 . . . . -128.9(15) ?
C29 C30 C33 O1 . . . . 48.2(18) ?
C31 C30 C33 C34 . . . . 51.3(18) ?
C29 C30 C33 C34 . . . . -131.6(14) ?
_cod_database_fobs_code 2022308