#------------------------------------------------------------------------------
#$Date: 2021-03-05 20:42:05 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022307.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_2022307
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'
_journal_page_first 61
_journal_page_last 67
_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], 2C H2 Cl2'
_chemical_formula_moiety 'C68 H66 Cu4 I4 N2 O2 P4, 2C H2 Cl2'
_chemical_formula_sum 'C70 H70 Cl4 Cu4 I4 N2 O2 P4'
_chemical_formula_weight 1998.72
_chemical_name_systematic
;[\m~2~-1,3-Bis(diphenylphosphanyl)propane-\k^2^P:P']di-\m~3~-iodido-di-\m~2~-iodido-[1-(pyridin-3-yl)ethan-1-one-\kN]tetracopper(I)
dichloromethane disolvate
;
_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 83.43(3)
_cell_angle_beta 86.30(3)
_cell_angle_gamma 83.76(3)
_cell_formula_units_Z 1
_cell_length_a 11.950(2)
_cell_length_b 12.443(3)
_cell_length_c 13.060(3)
_cell_measurement_reflns_used 6740
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25.03
_cell_measurement_theta_min 3.00
_cell_volume 1915.1(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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 0.0806
_diffrn_reflns_av_unetI/netI 0.0947
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 15188
_diffrn_reflns_theta_full 25.025
_diffrn_reflns_theta_max 25.025
_diffrn_reflns_theta_min 3.004
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.974
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.3629
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(RAPID AUTO; Rigaku, 1998)
;
_exptl_crystal_colour 'yellowish green'
_exptl_crystal_density_diffrn 1.733
_exptl_crystal_description block
_exptl_crystal_F_000 976
_exptl_crystal_size_max 0.38
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.15
_refine_diff_density_max 1.092
_refine_diff_density_min -0.642
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.025
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 406
_refine_ls_number_reflns 6740
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.025
_refine_ls_R_factor_all 0.0843
_refine_ls_R_factor_gt 0.0516
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1063
_refine_ls_wR_factor_ref 0.1214
_reflns_number_gt 4522
_reflns_number_total 6740
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ky3202sup1.cif
_cod_data_source_block CuL3
_cod_depositor_comments
'Adding full bibliography for 2022307--2022308.cif.'
_cod_original_cell_volume 1915.0(7)
_cod_database_code 2022307
_cod_database_fobs_code 2022307
_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 2 388.60 17.42
0 0 -2 380.00 13.34
0 0 3 1220.67 65.55
0 0 -3 1265.07 67.76
0 0 4 127.25 7.66
0 0 -4 135.42 12.45
0 0 5 28.57 6.40
0 0 -5 25.99 3.31
0 0 6 4.40 2.24
0 0 -6 4.03 2.17
0 0 7 2.76 2.24
0 0 -7 1.49 3.57
0 0 8 10.64 5.75
0 0 -8 14.51 3.23
0 0 9 8.86 3.58
0 0 -9 8.11 3.25
0 0 10 4.29 3.38
0 0 -10 4.82 5.49
0 0 11 15.36 8.21
0 0 -11 20.38 4.36
0 0 12 2.40 3.19
0 0 -12 7.10 3.45
0 0 13 17.13 4.63
0 0 -13 9.61 6.59
0 0 14 1.27 5.68
0 0 -14 -3.70 3.14
0 0 15 14.55 5.11
0 0 -15 13.28 4.13
0 1 -15 1.48 5.18
0 -1 15 -4.91 7.47
0 1 -14 5.16 3.32
0 -1 14 8.17 4.65
0 1 -13 7.54 3.52
0 -1 13 22.86 5.77
0 1 -12 8.41 5.86
0 -1 12 18.88 8.86
0 1 -11 1.22 2.57
0 -1 11 -0.97 5.44
0 1 -10 18.32 7.02
0 -1 10 25.35 5.07
0 1 -9 17.17 3.67
0 -1 9 24.22 4.64
0 1 -8 3.84 2.38
0 -1 8 8.52 3.09
0 1 -7 52.50 4.31
0 -1 7 82.31 9.67
0 1 -6 22.39 5.01
0 -1 6 34.77 6.96
0 1 -5 0.40 1.56
0 -1 5 2.66 3.82
0 1 -4 2.63 1.76
0 -1 4 5.01 4.08
0 1 -3 68.17 3.95
0 -1 3 83.26 5.05
0 1 -2 140.93 6.52
0 -1 2 168.97 6.02
0 1 2 126.86 4.57
0 -1 -2 134.37 6.99
0 1 3 74.73 8.37
0 -1 -3 82.76 9.26
0 1 4 32.94 7.02
0 -1 -4 44.56 4.61
0 1 5 291.46 21.06
0 -1 -5 291.04 14.52
0 1 6 641.46 32.74
0 -1 -6 649.33 33.09
0 1 7 452.25 30.04
0 -1 -7 441.90 22.48
0 1 8 211.57 12.27
0 -1 -8 230.13 13.13
0 1 9 110.41 14.09
0 -1 -9 113.90 9.10
0 1 10 68.33 7.06
0 -1 -10 73.81 12.50
0 1 11 20.07 8.26
0 -1 -11 36.87 9.23
0 1 12 9.38 4.00
0 -1 -12 10.13 3.76
0 1 13 34.54 6.01
0 -1 -13 25.72 4.82
0 1 14 17.32 8.09
0 -1 -14 14.82 7.51
0 1 15 2.40 3.43
0 -1 -15 6.91 3.62
0 2 -15 -3.51 3.24
0 -2 15 15.68 5.76
0 2 -14 14.20 6.81
0 -2 14 13.43 5.21
0 2 -13 20.84 4.22
0 -2 13 25.82 6.03
0 2 -12 25.09 4.30
0 -2 12 24.12 9.78
0 2 -11 47.88 5.55
0 -2 11 101.86 17.20
0 2 -10 127.16 9.02
0 -2 10 206.33 15.71
0 2 -9 322.13 17.87
0 -2 9 528.54 32.85
0 2 -8 330.51 23.00
0 -2 8 478.05 27.68
0 2 -7 410.47 19.24
0 -2 7 581.12 31.29
0 2 -6 240.21 10.36
0 -2 6 353.62 17.64
0 2 -5 81.05 4.11
0 -2 5 120.61 10.20
0 2 -4 -0.02 1.28
0 -2 4 2.52 1.95
0 2 -3 145.60 9.06
0 -2 3 178.50 7.88
0 2 -2 384.89 14.41
0 -2 2 399.03 14.87
0 2 -1 6.99 1.10
0 -2 1 6.17 2.01
0 -2 1 6.72 1.13
0 2 0 84.14 3.92
0 2 0 85.09 3.02
0 -2 0 81.44 3.02
0 2 1 1.61 0.89
0 -2 -1 226.68 6.98
0 2 2 997.15 51.60
0 -2 -2 1085.90 56.57
0 2 3 75.23 4.58
0 -2 -3 82.91 8.30
0 2 4 308.52 19.83
0 -2 -4 344.52 16.11
0 2 5 388.04 23.65
0 -2 -5 421.52 19.73
0 2 6 407.78 26.19
0 -2 -6 454.78 30.08
0 2 7 229.74 12.00
0 -2 -7 246.36 13.22
0 2 8 170.23 10.57
0 -2 -8 181.27 11.52
0 2 9 123.32 15.70
0 -2 -9 119.21 9.82
0 2 10 22.42 4.63
0 -2 -10 24.23 8.72
0 2 11 8.01 6.43
0 -2 -11 4.47 6.21
0 2 12 1.46 2.87
0 -2 -12 2.27 3.10
0 2 13 5.74 6.23
0 -2 -13 7.46 3.78
0 2 14 6.79 3.83
0 -2 -14 -10.20 4.23
0 2 15 6.62 7.17
0 -2 -15 15.89 8.26
0 3 -14 2.60 2.92
0 -3 14 12.22 5.37
0 3 -13 -2.53 4.85
0 -3 13 3.38 4.14
0 3 -12 20.34 3.87
0 -3 12 15.49 9.41
0 3 -11 53.65 9.36
0 -3 11 89.66 16.02
0 3 -10 65.93 6.11
0 -3 10 96.41 16.33
0 3 -9 20.34 6.33
0 -3 9 28.37 9.40
0 3 -8 24.30 3.54
0 -3 8 35.17 9.14
0 3 -7 6.25 2.07
0 -3 7 5.47 5.04
0 3 -6 2.41 1.50
0 -3 6 3.84 2.27
0 3 -5 113.22 5.22
0 -3 5 155.48 11.78
0 3 -4 392.02 19.15
0 -3 4 498.82 21.38
0 3 -3 113.75 5.19
0 -3 3 132.03 9.27
0 3 -2 1603.19 88.75
0 -3 2 1512.52 88.54
0 3 -1 3076.07 221.59
0 -3 1 2901.22 197.38
0 3 0 319.76 10.91
0 3 0 279.42 8.91
0 -3 0 255.26 7.82
0 3 1 142.85 5.60
0 3 1 128.40 7.15
0 -3 -1 136.93 4.99
0 3 2 194.94 11.52
0 -3 -2 187.36 7.27
0 3 3 24.75 2.71
0 -3 -3 24.63 2.48
0 3 4 41.78 3.53
0 -3 -4 57.24 6.71
0 3 5 1.75 1.70
0 -3 -5 3.64 3.50
0 3 6 35.82 3.55
0 -3 -6 39.84 4.17
0 3 7 106.78 6.62
0 -3 -7 126.96 8.25
0 3 8 63.95 5.95
0 -3 -8 72.83 11.62
0 3 9 1.11 4.70
0 -3 -9 2.40 5.46
0 3 10 9.30 3.82
0 -3 -10 9.94 7.32
0 3 11 26.46 4.98
0 -3 -11 31.16 10.11
0 3 12 3.01 3.05
0 -3 -12 -3.33 6.29
0 3 13 8.74 3.73
0 -3 -13 9.95 4.28
0 3 14 14.73 4.48
0 -3 -14 27.62 5.86
0 3 15 10.26 4.40
0 -3 -15 6.02 4.19
0 4 -14 7.53 5.86
0 -4 14 3.24 4.47
0 4 -13 2.38 2.68
0 -4 13 3.08 7.43
0 4 -12 3.35 4.82
0 -4 12 2.54 7.06
0 4 -11 5.67 2.83
0 -4 11 9.31 8.15
0 4 -10 17.75 3.62
0 -4 10 44.11 11.51
0 4 -9 0.60 3.78
0 -4 9 3.32 5.97
0 4 -8 20.36 3.08
0 -4 8 25.40 4.74
0 4 -7 87.82 5.28
0 -4 7 154.09 9.92
0 4 -6 175.40 7.95
0 -4 6 250.69 17.25
0 4 -5 400.10 16.54
0 -4 5 515.45 23.29
0 4 -4 436.84 22.26
0 -4 4 493.11 21.12
0 4 -3 317.96 16.27
0 -4 3 306.70 15.30
0 4 -2 1424.98 77.24
0 -4 2 1442.98 77.85
0 4 -1 959.95 51.98
0 4 -1 982.75 46.23
0 -4 1 920.16 39.85
0 4 0 256.02 9.52
0 4 0 274.75 11.08
0 -4 0 243.12 10.38
0 4 1 19.42 3.82
0 4 1 24.25 1.81
0 -4 -1 19.15 1.74
0 4 2 407.85 16.67
0 4 2 422.74 16.52
0 -4 -2 385.47 14.64
0 4 3 12.13 3.80
0 -4 -3 12.68 1.79
0 4 4 0.40 2.45
0 -4 -4 -0.95 1.36
0 4 5 22.88 2.77
0 -4 -5 25.06 2.91
0 4 6 6.31 2.23
0 -4 -6 4.44 3.80
0 4 7 35.40 4.07
0 -4 -7 47.73 4.94
0 4 8 4.08 2.71
0 -4 -8 5.45 3.13
0 4 9 11.46 6.52
0 -4 -9 14.40 7.85
0 4 10 6.28 3.46
0 -4 -10 4.94 6.61
0 4 11 -3.41 3.22
0 -4 -11 1.98 6.20
0 4 12 0.88 4.89
0 -4 -12 4.71 6.84
0 4 13 -1.55 3.03
0 -4 -13 4.63 6.88
0 4 14 -0.48 4.88
0 -4 -14 1.54 6.29
0 4 15 4.11 3.47
0 -4 -15 3.05 3.83
0 5 -13 9.60 6.06
0 -5 13 5.41 7.95
0 5 -12 10.80 3.45
0 -5 12 15.16 9.23
0 5 -11 60.04 9.73
0 -5 11 98.28 16.52
0 5 -10 56.24 5.50
0 -5 10 93.03 14.85
0 5 -9 29.96 3.82
0 -5 9 51.32 6.36
0 5 -8 21.79 3.18
0 -5 8 36.51 5.03
0 5 -7 63.69 4.64
0 -5 7 98.97 11.39
0 5 -6 -1.28 1.54
0 -5 6 -0.01 1.66
0 5 -5 173.02 7.69
0 -5 5 185.29 8.27
0 5 -4 62.76 6.02
0 -5 4 70.97 3.82
0 5 -3 10.36 1.88
0 -5 3 15.10 1.04
0 -5 3 11.65 1.84
0 5 -2 8.50 2.90
0 -5 2 11.86 1.59
0 5 -1 41.61 2.64
0 5 -1 40.55 2.58
0 -5 1 40.92 2.73
0 5 0 183.12 5.80
0 5 0 199.66 7.35
0 -5 0 164.11 5.18
0 5 1 300.44 11.56
0 5 1 310.82 10.46
0 -5 -1 299.61 10.81
0 5 2 136.82 7.58
0 5 2 148.53 8.92
0 -5 -2 130.84 7.14
0 5 3 78.66 4.27
0 5 3 85.15 4.10
0 -5 -3 80.97 5.92
0 5 4 174.68 11.79
0 -5 -4 168.30 7.08
0 5 5 198.97 9.42
0 -5 -5 208.79 9.24
0 5 6 344.10 16.33
0 -5 -6 393.01 19.05
0 5 7 101.31 6.95
0 -5 -7 119.93 7.84
0 5 8 134.45 9.22
0 -5 -8 152.70 10.74
0 5 9 147.46 10.46
0 -5 -9 199.79 21.57
0 5 10 25.68 8.51
0 -5 -10 25.42 9.58
0 5 11 23.05 4.77
0 -5 -11 30.96 6.23
0 5 12 27.61 5.28
0 -5 -12 36.79 6.80
0 5 13 12.54 7.68
0 -5 -13 14.21 5.21
0 5 14 5.89 3.66
0 -5 -14 5.17 4.40
0 5 15 -2.32 5.84
0 -5 -15 8.06 8.28
0 6 -13 12.81 3.78
0 -6 13 12.01 9.36
0 6 -12 42.32 8.61
0 -6 12 15.28 9.44
0 6 -11 30.78 4.46
0 -6 11 47.46 12.46
0 6 -10 22.37 3.67
0 -6 10 30.90 5.71
0 6 -9 6.97 4.43
0 -6 9 11.05 3.89
0 6 -8 -0.63 3.35
0 -6 8 -2.66 2.78
0 6 -7 10.84 4.64
0 -6 7 17.24 3.40
0 6 -6 7.78 3.88
0 -6 6 9.87 2.58
0 6 -5 42.57 3.46
0 -6 5 50.65 3.77
0 6 -4 1.89 1.57
0 -6 4 1.24 1.48
0 -6 4 1.87 0.79
0 6 -3 28.06 2.48
0 -6 3 25.14 1.33
0 6 -2 22.39 2.16
0 -6 2 18.54 1.19
0 6 -1 65.35 3.50
0 6 -1 66.07 3.46
0 6 -1 64.43 3.19
0 -6 1 56.08 3.30
0 6 0 44.95 3.14
0 6 0 45.08 2.63
0 -6 0 41.99 2.01
0 6 1 8.55 1.31
0 6 1 12.96 1.67
0 6 2 2.05 1.15
0 6 2 1.77 1.41
0 -6 -2 3.08 2.11
0 6 3 13.59 2.08
0 6 3 9.36 1.75
0 -6 -3 11.80 1.63
0 6 4 45.87 3.70
0 6 4 48.33 3.23
0 -6 -4 39.97 2.87
0 6 5 -2.77 1.89
0 -6 -5 10.35 1.98
0 6 6 7.52 2.38
0 -6 -6 10.94 2.43
0 6 7 7.84 4.98
0 -6 -7 6.60 4.59
0 6 8 42.68 5.24
0 -6 -8 50.08 5.75
0 6 9 20.84 4.35
0 -6 -9 22.96 4.75
0 6 10 4.04 3.15
0 -6 -10 5.18 6.43
0 6 11 -1.06 5.10
0 -6 -11 -1.06 3.25
0 6 12 5.78 3.54
0 -6 -12 2.90 3.72
0 6 13 3.95 3.49
0 -6 -13 -0.45 3.43
0 6 14 4.19 6.27
0 -6 -14 25.10 6.24
0 7 -12 5.02 3.01
0 -7 12 8.14 8.17
0 7 -11 7.57 5.30
0 -7 11 4.08 6.58
0 7 -10 0.64 2.08
0 -7 10 -6.06 3.54
0 7 -9 35.90 4.07
0 -7 9 62.28 6.77
0 7 -8 45.57 4.43
0 -7 8 50.39 9.45
0 7 -7 34.88 3.82
0 -7 7 48.91 5.14
0 7 -6 120.30 7.15
0 -7 6 138.12 5.50
0 -7 6 133.49 12.44
0 7 -5 81.09 5.29
0 -7 5 95.54 5.50
0 -7 5 92.67 5.60
0 7 -4 71.78 7.47
0 -7 4 57.40 2.44
0 7 -3 127.50 6.15
0 -7 3 120.32 5.52
0 7 -2 134.63 6.08
0 -7 2 121.29 5.41
0 7 -1 130.87 5.39
0 7 -1 123.68 5.53
0 7 -1 120.66 5.51
0 -7 1 107.69 5.20
0 7 0 140.10 8.39
0 7 0 151.00 5.10
0 -7 0 134.67 6.60
0 7 1 107.02 6.14
0 7 1 111.18 7.62
0 7 2 92.80 3.96
0 7 2 97.65 4.92
0 -7 -2 96.22 6.32
0 7 3 0.82 1.25
0 7 3 0.42 1.53
0 -7 -3 0.87 1.14
0 7 4 1.60 1.64
0 7 4 0.22 1.40
0 -7 -4 0.98 2.28
0 7 5 2.68 1.78
0 7 5 1.51 3.71
0 -7 -5 3.45 3.08
0 7 6 20.50 2.82
0 7 6 -1.40 2.54
0 -7 -6 14.01 4.55
0 7 7 3.17 2.62
0 -7 -7 5.93 2.46
0 7 8 4.58 3.07
0 -7 -8 -0.96 2.38
0 7 9 1.25 4.86
0 -7 -9 7.38 3.42
0 7 10 -2.58 5.24
0 -7 -10 -0.01 4.64
0 7 11 -3.74 3.10
0 -7 -11 -2.09 3.46
0 7 12 -4.25 3.33
0 -7 -12 0.12 3.19
0 7 13 6.99 6.83
0 -7 -13 11.57 5.05
0 7 14 13.23 5.06
0 -7 -14 35.05 7.29
0 8 -12 2.14 2.82
0 -8 12 2.12 6.55
0 8 -11 -0.25 2.15
0 -8 11 6.42 6.84
0 8 -10 -1.20 3.67
0 -8 10 0.59 2.81
0 8 -9 1.19 3.58
0 -8 9 3.37 2.98
0 8 -8 1.18 2.02
0 -8 8 1.44 1.36
0 -8 8 -0.80 4.21
0 8 -7 7.60 2.43
0 -8 7 15.08 3.12
0 -8 7 10.29 1.64
0 8 -6 34.65 6.72
0 -8 6 46.26 2.69
0 8 -5 14.22 5.01
0 -8 5 16.67 1.49
0 8 -4 1.80 1.80
0 -8 4 -1.84 1.50
0 8 -3 2.22 1.75
0 -8 3 -0.91 0.82
0 8 -2 5.53 1.94
0 8 -2 6.96 1.66
0 -8 2 3.46 1.71
0 8 -1 -0.51 2.39
0 8 -1 2.55 2.07
0 8 -1 -0.46 1.36
0 -8 1 -0.37 0.84
0 8 0 3.15 1.45
0 8 0 1.76 1.79
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10 4 8 5.08 3.58
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-13 4 2 1.05 1.35
-13 4 2 1.18 2.30
-13 4 1 5.49 2.88
-13 4 1 6.01 1.45
-13 4 1 6.23 2.89
-13 4 0 0.79 2.91
-13 4 0 6.37 2.07
-13 4 0 11.20 2.81
-13 4 -1 -1.16 2.16
-13 4 -1 3.36 2.29
-13 4 -2 4.76 2.36
-13 4 -2 1.37 2.70
-13 3 3 16.38 3.05
-13 3 3 6.37 3.11
-13 3 3 10.26 2.41
-13 3 2 -1.50 3.61
-13 3 2 3.03 1.50
-13 3 2 -0.90 2.15
-13 3 1 2.80 3.61
-13 3 1 1.86 1.31
-13 3 1 0.06 2.15
-13 3 0 1.01 2.31
-13 3 0 3.02 2.23
-13 3 0 4.68 2.21
-13 3 -1 -0.26 1.85
-13 3 -1 -1.60 1.96
-13 3 -1 0.05 0.95
-13 3 -2 -0.88 1.78
-13 3 -2 0.96 1.46
-13 3 -3 0.95 1.61
-13 3 -3 6.62 2.09
-13 3 -3 0.55 2.37
-13 3 -4 0.45 1.88
-13 3 -4 0.10 2.21
-13 2 4 4.25 4.26
-13 2 3 1.34 1.80
-13 2 3 -1.76 3.47
-13 2 3 -1.85 1.67
-13 2 2 -0.59 1.64
-13 2 2 1.09 1.47
-13 2 2 0.50 1.77
-13 2 1 -0.96 2.58
-13 2 1 0.82 1.26
-13 2 1 -1.07 1.64
-13 2 0 14.26 2.75
-13 2 0 10.80 1.93
-13 2 0 9.98 4.42
-13 2 -1 27.59 3.37
-13 2 -1 38.71 3.85
-13 2 -1 23.64 5.93
-13 2 -2 21.55 3.03
-13 2 -2 22.72 1.94
-13 2 -2 17.23 5.33
-13 2 -3 5.17 2.12
-13 2 -3 3.24 2.35
-13 2 -3 5.22 2.05
-13 2 -4 17.45 2.55
-13 2 -4 8.59 1.48
-13 2 -4 5.97 2.86
-13 2 -5 7.91 2.63
-13 2 -5 11.64 2.91
-13 1 5 4.70 2.46
-13 1 4 13.41 2.40
-13 1 4 3.04 2.56
-13 1 3 3.92 1.75
-13 1 3 1.04 2.09
-13 1 3 4.15 1.97
-13 1 2 0.34 1.76
-13 1 2 8.33 1.95
-13 1 2 4.36 2.13
-13 1 1 12.23 2.00
-13 1 1 6.41 2.05
-13 1 1 5.16 3.89
-13 1 0 -0.50 2.67
-13 1 0 -1.29 1.28
-13 1 0 1.70 1.37
-13 1 -1 1.91 1.55
-13 1 -1 1.44 1.29
-13 1 -1 -1.33 1.54
-13 1 -2 0.05 1.41
-13 1 -2 -1.12 1.52
-13 1 -2 2.08 1.87
-13 1 -3 -0.01 1.40
-13 1 -3 -1.13 1.60
-13 1 -3 0.46 1.01
-13 1 -4 3.85 2.64
-13 1 -4 14.42 2.20
-13 1 -4 6.01 4.26
-13 1 -5 4.47 2.04
-13 1 -5 3.03 3.91
-13 1 -6 2.69 2.24
-13 0 5 28.12 3.56
-13 0 4 19.84 4.34
-13 0 4 1.70 1.90
-13 0 4 11.80 2.35
-13 0 3 3.58 2.67
-13 0 3 3.29 3.49
-13 0 3 6.45 2.23
-13 0 2 1.75 2.87
-13 0 2 13.16 2.30
-13 0 2 5.07 3.69
-13 0 1 20.06 2.62
-13 0 1 16.52 3.54
-13 0 1 15.82 2.49
-13 0 0 22.79 2.60
-13 0 0 17.32 3.67
-13 0 0 12.58 4.10
-13 0 -1 5.04 2.88
-13 0 -1 3.97 1.73
-13 0 -1 4.42 2.90
-13 0 -2 10.97 1.76
-13 0 -2 4.07 1.75
-13 0 -2 4.06 3.26
-13 0 -3 1.73 1.41
-13 0 -3 2.48 2.41
-13 0 -3 -1.35 2.79
-13 0 -4 3.16 1.41
-13 0 -4 0.43 1.52
-13 0 -4 1.03 3.03
-13 0 -5 4.16 2.39
-13 0 -5 12.66 2.11
-13 0 -5 6.41 1.85
-13 0 -6 2.41 2.01
-13 -1 5 1.19 2.22
-13 -1 5 2.58 2.90
-13 -1 4 0.15 1.19
-13 -1 4 2.86 1.55
-13 -1 4 2.48 2.13
-13 -1 3 -1.29 1.07
-13 -1 3 3.79 1.46
-13 -1 3 0.43 3.22
-13 -1 2 3.19 1.23
-13 -1 2 2.23 2.03
-13 -1 2 5.05 2.73
-13 -1 1 12.55 2.37
-13 -1 1 4.26 2.72
-13 -1 1 10.78 1.92
-13 -1 0 26.61 3.36
-13 -1 0 38.29 3.85
-13 -1 0 24.65 4.31
-13 -1 -1 40.15 3.11
-13 -1 -1 47.35 3.64
-13 -1 -1 43.18 4.92
-13 -1 -2 18.43 3.57
-13 -1 -2 17.95 2.55
-13 -1 -2 26.06 3.72
-13 -1 -3 13.08 2.01
-13 -1 -3 21.00 4.03
-13 -1 -3 23.57 3.76
-13 -1 -4 49.81 5.62
-13 -1 -4 47.01 5.79
-13 -1 -4 41.62 3.13
-13 -1 -5 39.56 3.57
-13 -1 -5 37.38 3.29
-13 -1 -5 41.29 3.45
-13 -1 -6 30.74 3.48
-13 -1 -7 30.24 5.95
-13 -2 5 -0.83 3.71
-13 -2 5 -2.29 1.02
-13 -2 5 1.48 1.01
-13 -2 4 1.08 1.51
-13 -2 4 -0.40 2.17
-13 -2 4 -0.14 2.09
-13 -2 3 -0.92 0.86
-13 -2 3 0.26 2.03
-13 -2 3 1.57 1.98
-13 -2 2 -0.58 1.58
-13 -2 2 -1.43 2.01
-13 -2 2 0.69 3.32
-13 -2 1 -0.16 1.76
-13 -2 1 0.64 1.59
-13 -2 1 1.88 1.66
-13 -2 1 -0.16 1.12
-13 -2 0 13.46 2.79
-13 -2 0 14.92 2.73
-13 -2 0 9.03 2.86
-13 -2 -1 19.50 3.19
-13 -2 -1 31.15 3.52
-13 -2 -1 27.18 2.13
-13 -2 -2 27.61 2.18
-13 -2 -2 26.40 3.81
-13 -2 -2 23.20 3.14
-13 -2 -3 23.82 3.75
-13 -2 -3 36.21 4.09
-13 -2 -3 34.34 3.36
-13 -2 -4 20.46 3.86
-13 -2 -4 23.04 2.14
-13 -2 -4 26.67 4.83
-13 -2 -5 8.78 4.16
-13 -2 -5 10.99 1.84
-13 -2 -5 10.69 2.16
-13 -2 -6 7.42 1.98
-13 -2 -6 3.03 2.38
-13 -2 -7 -2.66 3.52
-13 -3 4 23.37 6.77
-13 -3 3 41.91 4.66
-13 -3 2 43.15 4.66
-13 -3 1 27.76 6.46
-13 -3 1 29.43 1.97
-13 -3 1 26.65 2.81
-13 -3 0 19.10 2.52
-13 -3 0 26.50 3.38
-13 -3 0 17.56 1.64
-13 -3 -1 5.21 2.05
-13 -3 -1 5.28 2.51
-13 -3 -1 8.37 2.09
-13 -3 -2 4.05 1.83
-13 -3 -2 1.92 1.78
-13 -3 -2 -0.94 1.93
-13 -3 -2 2.37 2.02
-13 -3 -3 2.13 1.06
-13 -3 -3 0.98 2.11
-13 -3 -3 2.59 2.00
-13 -3 -4 3.56 2.42
-13 -3 -4 12.10 1.68
-13 -3 -4 9.51 2.49
-13 -3 -5 -1.43 1.98
-13 -3 -5 -3.32 1.25
-13 -3 -5 -0.63 2.65
-13 -3 -6 15.36 2.77
-13 -3 -6 4.58 2.15
13 3 7 13.10 2.43
-13 -3 -7 10.84 4.44
-13 -4 4 3.58 2.70
-13 -4 3 4.65 2.70
-13 -4 2 2.14 2.38
-13 -4 1 1.51 2.35
-13 -4 0 12.22 5.52
-13 -4 -1 6.74 4.77
-13 -4 -2 12.15 3.00
-13 -4 -3 23.66 2.68
-13 -4 -3 28.10 3.10
-13 -4 -3 29.70 3.88
-13 -4 -4 22.06 2.83
-13 -4 -4 28.78 2.33
-13 -4 -4 31.06 3.86
-13 -4 -5 17.94 3.19
-13 -4 -5 13.00 1.64
-13 -4 -5 16.36 3.74
-13 -4 -6 17.21 3.68
-13 -4 -6 21.94 4.33
-13 -5 3 7.04 3.03
-13 -5 2 11.32 3.24
-13 -5 1 81.58 7.12
-13 -5 0 103.99 8.31
-13 -5 -1 89.71 11.55
-13 -5 -2 84.78 11.35
-13 -5 -3 75.45 6.56
-13 -5 -4 44.67 5.18
-13 -5 -5 17.72 3.58
-13 -5 -6 9.39 2.85
-13 -5 -6 -0.10 2.75
-13 -6 2 2.58 4.70
-13 -6 1 3.45 2.81
-13 -6 0 8.33 3.24
-13 -6 -1 6.65 3.02
-13 -6 -2 9.45 5.78
-13 -6 -3 10.45 5.79
-13 -6 -4 5.14 2.88
-13 -6 -5 14.64 3.67
-13 -7 0 1.79 2.67
-13 -7 -1 4.96 3.04
-13 -7 -2 -2.38 2.84
-13 -7 -3 -2.93 5.01
-14 1 -1 14.03 2.41
-14 1 -1 0.83 3.78
-14 1 -1 6.96 3.16
-14 0 1 55.75 6.16
-14 0 1 71.00 7.47
-14 0 0 37.18 5.02
-14 0 0 39.34 5.74
-14 0 -1 20.39 3.08
-14 0 -1 30.50 2.80
-14 0 -1 26.36 4.69
-14 0 -2 14.28 2.50
-14 0 -2 18.93 3.95
-14 0 -2 18.26 2.58
-14 -1 1 -0.01 1.07
-14 -1 1 0.08 2.22
-14 -1 0 -0.09 1.24
-14 -1 0 -1.45 1.36
-14 -1 -1 -0.90 2.61
-14 -1 -1 0.36 1.22
-14 -1 -1 -0.22 2.18
-14 -1 -2 3.56 2.36
-14 -1 -2 3.59 2.80
-14 -1 -2 -0.21 1.41
-14 -1 -3 20.91 2.64
-14 -1 -3 21.13 2.40
-14 -1 -3 22.46 4.62
-14 -2 0 3.07 1.35
-14 -2 0 0.23 2.08
-14 -2 -1 2.58 3.69
-14 -2 -1 4.64 2.35
-14 -2 -1 3.23 2.25
-14 -2 -2 -0.21 1.16
-14 -2 -2 -0.27 1.16
-14 -2 -2 -0.22 2.83
-14 -2 -3 3.89 2.13
-14 -2 -3 1.18 1.30
-14 -2 -3 -0.69 3.03
-14 -3 -1 26.26 6.18
-14 -3 -2 3.15 3.89
-14 -3 -3 -2.74 3.74
-14 -4 -1 -2.11 4.09
-14 -4 -2 3.00 4.34
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 70962
_shelx_res_file
;
TITL a in P-1
a.res
created by SHELXL-2018/1 at 17:02:34 on 21-Dec-2020
CELL 0.71073 11.9501 12.4427 13.0597 83.432 86.303 83.762
ZERR 1.00 0.0024 0.0025 0.0026 0.030 0.030 0.030
LATT 1
SFAC C H N O P Cl CU I
UNIT 70 70 2 2 4 4 4 4
ACTA
L.S. 10
BOND $H
EQIV $1 x, y+1, z
HTAB C28 I2
HTAB C41 O1_$1
CONF
FMAP 2
PLAN 10
WGHT 0.045300
FVAR 0.16972
I1 8 0.170202 0.476054 0.446286 11.00000 0.03503 0.04339 =
0.05532 -0.00200 -0.00022 -0.00649
I2 8 -0.040154 0.200185 0.491301 11.00000 0.03377 0.04448 =
0.06608 0.00074 -0.00198 -0.00487
CU1 7 0.026697 0.594462 0.583039 11.00000 0.04866 0.06060 =
0.05116 0.00631 -0.00846 -0.00900
CU2 7 0.166389 0.251889 0.487185 11.00000 0.03858 0.05901 =
0.05223 -0.00827 -0.00318 -0.00334
P1 5 0.065047 0.557259 0.750129 11.00000 0.04286 0.03430 =
0.04334 0.00074 0.00356 -0.00046
P2 5 0.258659 0.221993 0.631838 11.00000 0.03140 0.03588 =
0.04890 -0.00502 -0.00386 -0.00129
N1 3 0.248202 0.183319 0.364535 11.00000 0.04561 0.05942 =
0.05170 -0.01365 0.00656 -0.00125
O1 4 0.259672 -0.065132 0.114658 11.00000 0.21231 0.12167 =
0.09167 -0.06091 0.03205 -0.00938
C1 1 -0.024232 0.640859 0.836608 11.00000 0.08905 0.03404 =
0.05039 0.00145 0.00850 0.00724
C2 1 -0.139250 0.632482 0.846521 11.00000 0.06073 0.06978 =
0.07664 0.01756 0.01479 0.02059
AFIX 43
H2A 2 -0.170857 0.584764 0.809633 11.00000 -1.20000
AFIX 0
C3 1 -0.206193 0.694962 0.911039 11.00000 0.09584 0.07938 =
0.08035 0.02237 0.03799 0.04240
AFIX 43
H3A 2 -0.282866 0.686929 0.918105 11.00000 -1.20000
AFIX 0
C4 1 -0.166239 0.767008 0.964334 11.00000 0.18153 0.06936 =
0.05632 0.01393 0.03590 0.04080
AFIX 43
H4A 2 -0.214116 0.808668 1.006859 11.00000 -1.20000
AFIX 0
C5 1 -0.052597 0.777788 0.954552 11.00000 0.19052 0.04938 =
0.06522 -0.01038 0.01581 0.00675
AFIX 43
H5A 2 -0.023231 0.827698 0.990527 11.00000 -1.20000
AFIX 0
C6 1 0.018900 0.714779 0.891373 11.00000 0.10603 0.04284 =
0.06001 -0.00799 0.01298 0.00145
AFIX 43
H6A 2 0.095714 0.722244 0.885862 11.00000 -1.20000
AFIX 0
C7 1 0.210780 0.570368 0.779411 11.00000 0.05408 0.03923 =
0.05376 -0.00889 -0.00834 -0.01395
C8 1 0.256238 0.537892 0.873992 11.00000 0.09139 0.07562 =
0.05491 0.00586 -0.02966 -0.01757
AFIX 43
H8A 2 0.210731 0.510965 0.929395 11.00000 -1.20000
AFIX 0
C9 1 0.366818 0.545068 0.886464 11.00000 0.11397 0.06645 =
0.11380 0.00011 -0.06705 -0.00589
AFIX 43
H9A 2 0.396042 0.523502 0.950758 11.00000 -1.20000
AFIX 0
C10 1 0.436146 0.583341 0.806479 11.00000 0.06750 0.08363 =
0.13860 -0.01441 -0.05124 -0.01779
AFIX 43
H10A 2 0.512144 0.586034 0.816280 11.00000 -1.20000
AFIX 0
C11 1 0.394179 0.617670 0.712140 11.00000 0.05530 0.08231 =
0.10425 -0.01002 -0.01495 -0.03229
AFIX 43
H11A 2 0.440892 0.644190 0.657477 11.00000 -1.20000
AFIX 0
C12 1 0.280414 0.612298 0.699203 11.00000 0.05553 0.04978 =
0.06814 -0.00524 -0.01566 -0.01080
AFIX 43
H12A 2 0.250625 0.637229 0.635750 11.00000 -1.20000
AFIX 0
C13 1 0.038980 0.419201 0.811658 11.00000 0.04171 0.03910 =
0.05735 -0.00209 0.01576 -0.00530
AFIX 23
H13A 2 0.073913 0.406567 0.877563 11.00000 -1.20000
H13B 2 -0.041553 0.416933 0.825147 11.00000 -1.20000
AFIX 0
C14 1 0.083705 0.327644 0.747017 11.00000 0.04056 0.04084 =
0.07106 -0.01697 0.01055 -0.00701
AFIX 23
H14A 2 0.045668 0.337809 0.682686 11.00000 -1.20000
H14B 2 0.065566 0.258935 0.783734 11.00000 -1.20000
AFIX 0
C15 1 0.211449 0.321719 0.722631 11.00000 0.03411 0.03638 =
0.06144 -0.01233 -0.00015 -0.00382
AFIX 23
H15A 2 0.250212 0.302085 0.786146 11.00000 -1.20000
H15B 2 0.231231 0.392810 0.693360 11.00000 -1.20000
AFIX 0
C16 1 0.260448 0.091681 0.709567 11.00000 0.03464 0.03431 =
0.04690 -0.00150 -0.00313 0.00360
C17 1 0.214835 0.006818 0.673965 11.00000 0.06107 0.04540 =
0.07924 -0.00397 -0.02724 -0.00534
AFIX 43
H17A 2 0.181217 0.017483 0.610832 11.00000 -1.20000
AFIX 0
C18 1 0.218502 -0.093546 0.730841 11.00000 0.08771 0.04958 =
0.12979 0.01021 -0.04209 -0.01512
AFIX 43
H18A 2 0.188184 -0.150133 0.705136 11.00000 -1.20000
AFIX 0
C19 1 0.265767 -0.111311 0.824065 11.00000 0.06961 0.04621 =
0.11412 0.02593 -0.01551 0.00370
AFIX 43
H19A 2 0.268379 -0.179851 0.861188 11.00000 -1.20000
AFIX 0
C20 1 0.309468 -0.028363 0.863233 11.00000 0.07448 0.05743 =
0.05844 0.01132 -0.00332 0.01456
AFIX 43
H20A 2 0.340847 -0.039480 0.927408 11.00000 -1.20000
AFIX 0
C21 1 0.306158 0.072269 0.805731 11.00000 0.06026 0.04305 =
0.06451 -0.01294 0.00302 0.00327
AFIX 43
H21A 2 0.335540 0.128806 0.832394 11.00000 -1.20000
AFIX 0
C22 1 0.410350 0.238177 0.610094 11.00000 0.03109 0.06836 =
0.04329 -0.00251 -0.00817 0.00165
C23 1 0.447435 0.342278 0.600616 11.00000 0.04181 0.06105 =
0.07676 -0.00339 0.00106 -0.01270
AFIX 43
H23A 2 0.395653 0.402469 0.608949 11.00000 -1.20000
AFIX 0
C24 1 0.559125 0.356288 0.579212 11.00000 0.03045 0.10774 =
0.10645 0.01648 0.00337 -0.00801
AFIX 43
H24A 2 0.582886 0.425603 0.572534 11.00000 -1.20000
AFIX 0
C25 1 0.633327 0.269923 0.568056 11.00000 0.04000 0.13664 =
0.07196 0.04013 0.00762 -0.01359
AFIX 43
H25A 2 0.709404 0.279467 0.556574 11.00000 -1.20000
AFIX 0
C26 1 0.599525 0.165348 0.573202 11.00000 0.05704 0.11407 =
0.09082 0.02874 0.01628 0.03678
AFIX 43
H26A 2 0.651838 0.106372 0.561775 11.00000 -1.20000
AFIX 0
C27 1 0.485170 0.150580 0.595929 11.00000 0.04284 0.06495 =
0.09036 0.00412 0.00984 0.00909
AFIX 43
H27A 2 0.461203 0.081415 0.601171 11.00000 -1.20000
AFIX 0
C28 1 0.202900 0.112076 0.315148 11.00000 0.05333 0.05200 =
0.05215 -0.00282 0.00401 0.00835
AFIX 43
H28A 2 0.128068 0.100349 0.331962 11.00000 -1.20000
AFIX 0
C29 1 0.260747 0.054706 0.240456 11.00000 0.07732 0.04855 =
0.05302 0.00083 0.00415 0.00812
C30 1 0.371389 0.071664 0.216106 11.00000 0.08363 0.08981 =
0.07172 0.00110 0.01936 0.03680
AFIX 43
H30A 2 0.412570 0.034146 0.166104 11.00000 -1.20000
AFIX 0
C31 1 0.421207 0.144214 0.265777 11.00000 0.05660 0.11453 =
0.09514 -0.00572 0.01928 0.00806
AFIX 43
H31A 2 0.496073 0.156569 0.250136 11.00000 -1.20000
AFIX 0
C32 1 0.357210 0.198150 0.339380 11.00000 0.04994 0.08399 =
0.07773 -0.00948 0.00766 -0.00053
AFIX 43
H32A 2 0.390728 0.247071 0.373310 11.00000 -1.20000
AFIX 0
C33 1 0.205710 -0.020603 0.183664 11.00000 0.13537 0.05663 =
0.05976 -0.00882 0.01082 -0.01569
C34 1 0.090958 -0.045352 0.215623 11.00000 0.18375 0.09373 =
0.08662 -0.03179 0.01352 -0.07243
AFIX 33
H34A 2 0.062181 -0.002980 0.270322 11.00000 -1.50000
H34B 2 0.043764 -0.028029 0.158022 11.00000 -1.50000
H34C 2 0.091588 -0.121296 0.239507 11.00000 -1.50000
AFIX 0
C41 1 0.419868 0.713763 0.152155 11.00000 0.16221 0.13843 =
0.10499 0.00644 0.02431 -0.00803
AFIX 23
H41A 2 0.393662 0.779514 0.183621 11.00000 -1.20000
H41B 2 0.470928 0.669689 0.198667 11.00000 -1.20000
AFIX 0
CL1 6 0.492824 0.748737 0.040565 11.00000 0.11829 0.16274 =
0.14980 -0.01827 0.00155 -0.00633
CL2 6 0.307095 0.644274 0.141349 11.00000 0.16445 0.19784 =
0.23252 -0.02765 0.03972 -0.05715
HKLF 4
REM a in P-1
REM R1 = 0.0516 for 4522 Fo > 4sig(Fo) and 0.0843 for all 6740 data
REM 406 parameters refined using 0 restraints
END
WGHT 0.0458 0.0000
REM Highest difference peak 1.092, deepest hole -0.642, 1-sigma level 0.136
Q1 1 -0.0639 0.1569 0.4236 11.00000 0.05 1.09
Q2 1 0.1707 0.4927 0.3501 11.00000 0.05 1.01
Q3 1 -0.0364 0.2059 0.3943 11.00000 0.05 0.97
Q4 1 0.1698 0.4636 0.5420 11.00000 0.05 0.95
Q5 1 0.1802 0.5322 0.5131 11.00000 0.05 0.90
Q6 1 0.1541 0.4388 0.3869 11.00000 0.05 0.86
Q7 1 0.0430 0.5735 0.6755 11.00000 0.05 0.84
Q8 1 -0.0367 0.1850 0.5932 11.00000 0.05 0.80
Q9 1 0.2429 0.4851 0.3983 11.00000 0.05 0.74
Q10 1 0.1768 0.2364 0.5841 11.00000 0.05 0.70
;
_shelx_res_checksum 71495
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 0.17020(3) 0.47605(3) 0.44629(4) 0.04475(15) Uani d 1 . .
I I2 -0.04015(3) 0.20019(3) 0.49130(4) 0.04860(16) Uani d 1 . .
Cu Cu1 0.02670(7) 0.59446(7) 0.58304(8) 0.0539(3) Uani d 1 . .
Cu Cu2 0.16639(6) 0.25189(7) 0.48718(8) 0.0499(3) Uani d 1 . .
P P1 0.06505(14) 0.55726(13) 0.75013(16) 0.0411(4) Uani d 1 . .
P P2 0.25866(13) 0.22199(13) 0.63184(16) 0.0388(4) Uani d 1 . .
N N1 0.2482(5) 0.1833(5) 0.3645(5) 0.0523(16) Uani d 1 . .
O O1 0.2597(9) -0.0651(7) 0.1147(7) 0.140(4) Uani d 1 . .
C C1 -0.0242(7) 0.6409(5) 0.8366(7) 0.060(2) Uani d 1 . .
C C2 -0.1392(7) 0.6325(7) 0.8465(8) 0.074(3) Uani d 1 . .
H H2A -0.170857 0.584764 0.809633 0.089 Uiso calc 1 . .
C C3 -0.2062(9) 0.6950(9) 0.9110(9) 0.093(4) Uani d 1 . .
H H3A -0.282866 0.686929 0.918105 0.112 Uiso calc 1 . .
C C4 -0.1662(13) 0.7670(9) 0.9643(10) 0.110(5) Uani d 1 . .
H H4A -0.214116 0.808668 1.006859 0.132 Uiso calc 1 . .
C C5 -0.0526(13) 0.7778(8) 0.9546(9) 0.104(4) Uani d 1 . .
H H5A -0.023231 0.827698 0.990527 0.125 Uiso calc 1 . .
C C6 0.0189(8) 0.7148(6) 0.8914(7) 0.071(3) Uani d 1 . .
H H6A 0.095714 0.722244 0.885862 0.085 Uiso calc 1 . .
C C7 0.2108(6) 0.5704(5) 0.7794(7) 0.0478(19) Uani d 1 . .
C C8 0.2562(8) 0.5379(7) 0.8740(8) 0.073(3) Uani d 1 . .
H H8A 0.210731 0.510965 0.929395 0.088 Uiso calc 1 . .
C C9 0.3668(10) 0.5451(7) 0.8865(10) 0.096(4) Uani d 1 . .
H H9A 0.396042 0.523502 0.950758 0.116 Uiso calc 1 . .
C C10 0.4361(8) 0.5833(8) 0.8065(12) 0.094(4) Uani d 1 . .
H H10A 0.512144 0.586034 0.816280 0.112 Uiso calc 1 . .
C C11 0.3942(7) 0.6177(7) 0.7121(9) 0.078(3) Uani d 1 . .
H H11A 0.440892 0.644190 0.657477 0.094 Uiso calc 1 . .
C C12 0.2804(6) 0.6123(6) 0.6992(7) 0.057(2) Uani d 1 . .
H H12A 0.250625 0.637229 0.635750 0.068 Uiso calc 1 . .
C C13 0.0390(5) 0.4192(5) 0.8117(6) 0.0470(19) Uani d 1 . .
H H13A 0.073913 0.406567 0.877563 0.056 Uiso calc 1 . .
H H13B -0.041553 0.416933 0.825147 0.056 Uiso calc 1 . .
C C14 0.0837(5) 0.3276(5) 0.7470(7) 0.050(2) Uani d 1 . .
H H14A 0.045668 0.337809 0.682686 0.060 Uiso calc 1 . .
H H14B 0.065566 0.258935 0.783734 0.060 Uiso calc 1 . .
C C15 0.2114(5) 0.3217(5) 0.7226(6) 0.0435(18) Uani d 1 . .
H H15A 0.250212 0.302085 0.786146 0.052 Uiso calc 1 . .
H H15B 0.231231 0.392810 0.693360 0.052 Uiso calc 1 . .
C C16 0.2604(5) 0.0917(5) 0.7096(6) 0.0393(16) Uani d 1 . .
C C17 0.2148(6) 0.0068(5) 0.6740(7) 0.061(2) Uani d 1 . .
H H17A 0.181217 0.017483 0.610832 0.073 Uiso calc 1 . .
C C18 0.2185(8) -0.0935(7) 0.7308(10) 0.088(4) Uani d 1 . .
H H18A 0.188184 -0.150133 0.705136 0.106 Uiso calc 1 . .
C C19 0.2658(7) -0.1113(6) 0.8241(9) 0.080(3) Uani d 1 . .
H H19A 0.268379 -0.179851 0.861188 0.095 Uiso calc 1 . .
C C20 0.3095(7) -0.0284(6) 0.8632(7) 0.066(2) Uani d 1 . .
H H20A 0.340847 -0.039480 0.927408 0.080 Uiso calc 1 . .
C C21 0.3062(6) 0.0723(6) 0.8057(7) 0.056(2) Uani d 1 . .
H H21A 0.335540 0.128806 0.832394 0.068 Uiso calc 1 . .
C C22 0.4103(5) 0.2382(6) 0.6101(6) 0.0481(19) Uani d 1 . .
C C23 0.4474(6) 0.3423(6) 0.6006(7) 0.060(2) Uani d 1 . .
H H23A 0.395653 0.402469 0.608949 0.072 Uiso calc 1 . .
C C24 0.5591(6) 0.3563(8) 0.5792(8) 0.084(3) Uani d 1 . .
H H24A 0.582886 0.425603 0.572534 0.101 Uiso calc 1 . .
C C25 0.6333(7) 0.2699(10) 0.5681(8) 0.087(3) Uani d 1 . .
H H25A 0.709404 0.279467 0.556574 0.104 Uiso calc 1 . .
C C26 0.5995(7) 0.1653(9) 0.5732(9) 0.095(4) Uani d 1 . .
H H26A 0.651838 0.106372 0.561775 0.114 Uiso calc 1 . .
C C27 0.4852(6) 0.1506(7) 0.5959(8) 0.069(3) Uani d 1 . .
H H27A 0.461203 0.081415 0.601171 0.082 Uiso calc 1 . .
C C28 0.2029(6) 0.1121(6) 0.3151(7) 0.054(2) Uani d 1 . .
H H28A 0.128068 0.100349 0.331962 0.065 Uiso calc 1 . .
C C29 0.2607(7) 0.0547(6) 0.2405(7) 0.062(2) Uani d 1 . .
C C30 0.3714(8) 0.0717(8) 0.2161(9) 0.087(3) Uani d 1 . .
H H30A 0.412570 0.034146 0.166104 0.104 Uiso calc 1 . .
C C31 0.4212(8) 0.1442(9) 0.2658(10) 0.091(3) Uani d 1 . .
H H31A 0.496073 0.156569 0.250136 0.110 Uiso calc 1 . .
C C32 0.3572(6) 0.1981(7) 0.3394(8) 0.071(3) Uani d 1 . .
H H32A 0.390728 0.247071 0.373310 0.086 Uiso calc 1 . .
C C33 0.2057(10) -0.0206(7) 0.1837(9) 0.084(3) Uani d 1 . .
C C34 0.0910(11) -0.0454(8) 0.2156(10) 0.116(4) Uani d 1 . .
H H34A 0.062181 -0.002980 0.270322 0.174 Uiso calc 1 . .
H H34B 0.043764 -0.028029 0.158022 0.174 Uiso calc 1 . .
H H34C 0.091588 -0.121296 0.239507 0.174 Uiso calc 1 . .
C C41 0.4199(12) 0.7138(11) 0.1522(12) 0.139(5) Uani d 1 . .
H H41A 0.393662 0.779514 0.183621 0.166 Uiso calc 1 . .
H H41B 0.470928 0.669689 0.198667 0.166 Uiso calc 1 . .
Cl Cl1 0.4928(3) 0.7487(3) 0.0406(4) 0.1445(14) Uani d 1 . .
Cl Cl2 0.3071(4) 0.6443(4) 0.1413(5) 0.197(2) 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 0.0350(2) 0.0434(2) 0.0553(4) -0.00649(19) -0.0002(2) -0.0020(2)
I2 0.0338(2) 0.0445(3) 0.0661(4) -0.00487(19) -0.0020(2) 0.0007(2)
Cu1 0.0487(5) 0.0606(5) 0.0512(7) -0.0090(4) -0.0085(4) 0.0063(5)
Cu2 0.0386(4) 0.0590(5) 0.0522(7) -0.0033(4) -0.0032(4) -0.0083(5)
P1 0.0429(9) 0.0343(8) 0.0433(13) -0.0005(7) 0.0036(8) 0.0007(8)
P2 0.0314(8) 0.0359(8) 0.0489(13) -0.0013(7) -0.0039(8) -0.0050(8)
N1 0.046(3) 0.059(4) 0.052(5) -0.001(3) 0.007(3) -0.014(3)
O1 0.212(10) 0.122(7) 0.092(8) -0.009(6) 0.032(7) -0.061(6)
C1 0.089(6) 0.034(4) 0.050(6) 0.007(4) 0.009(4) 0.001(4)
C2 0.061(5) 0.070(5) 0.077(8) 0.021(4) 0.015(5) 0.018(5)
C3 0.096(7) 0.079(7) 0.080(9) 0.042(6) 0.038(6) 0.022(6)
C4 0.182(14) 0.069(7) 0.056(8) 0.041(8) 0.036(9) 0.014(6)
C5 0.191(13) 0.049(5) 0.065(9) 0.007(7) 0.016(9) -0.010(5)
C6 0.106(7) 0.043(4) 0.060(7) 0.001(4) 0.013(5) -0.008(4)
C7 0.054(4) 0.039(3) 0.054(6) -0.014(3) -0.008(4) -0.009(4)
C8 0.091(6) 0.076(6) 0.055(7) -0.018(5) -0.030(5) 0.006(5)
C9 0.114(8) 0.066(6) 0.114(12) -0.006(6) -0.067(8) 0.000(6)
C10 0.067(6) 0.084(7) 0.139(13) -0.018(5) -0.051(7) -0.014(7)
C11 0.055(5) 0.082(6) 0.104(9) -0.032(5) -0.015(5) -0.010(6)
C12 0.056(4) 0.050(4) 0.068(7) -0.011(4) -0.016(4) -0.005(4)
C13 0.042(3) 0.039(3) 0.057(6) -0.005(3) 0.016(3) -0.002(4)
C14 0.041(3) 0.041(4) 0.071(6) -0.007(3) 0.011(4) -0.017(4)
C15 0.034(3) 0.036(3) 0.061(6) -0.004(3) 0.000(3) -0.012(3)
C16 0.035(3) 0.034(3) 0.047(5) 0.004(3) -0.003(3) -0.001(3)
C17 0.061(4) 0.045(4) 0.079(7) -0.005(4) -0.027(5) -0.004(4)
C18 0.088(6) 0.050(5) 0.130(11) -0.015(5) -0.042(7) 0.010(6)
C19 0.070(5) 0.046(5) 0.114(10) 0.004(4) -0.016(6) 0.026(5)
C20 0.074(5) 0.057(5) 0.058(7) 0.015(4) -0.003(5) 0.011(4)
C21 0.060(4) 0.043(4) 0.065(7) 0.003(3) 0.003(4) -0.013(4)
C22 0.031(3) 0.068(5) 0.043(5) 0.002(3) -0.008(3) -0.003(4)
C23 0.042(4) 0.061(5) 0.077(7) -0.013(4) 0.001(4) -0.003(5)
C24 0.030(4) 0.108(7) 0.106(10) -0.008(5) 0.003(5) 0.016(7)
C25 0.040(4) 0.137(9) 0.072(8) -0.014(6) 0.008(4) 0.040(7)
C26 0.057(5) 0.114(8) 0.091(9) 0.037(6) 0.016(5) 0.029(7)
C27 0.043(4) 0.065(5) 0.090(8) 0.009(4) 0.010(4) 0.004(5)
C28 0.053(4) 0.052(4) 0.052(6) 0.008(4) 0.004(4) -0.003(4)
C29 0.077(5) 0.049(4) 0.053(6) 0.008(4) 0.004(5) 0.001(4)
C30 0.084(7) 0.090(7) 0.072(8) 0.037(6) 0.019(6) 0.001(6)
C31 0.057(5) 0.115(8) 0.095(10) 0.008(6) 0.019(6) -0.006(7)
C32 0.050(4) 0.084(6) 0.078(8) -0.001(4) 0.008(5) -0.009(6)
C33 0.135(9) 0.057(5) 0.060(8) -0.016(6) 0.011(7) -0.009(5)
C34 0.184(12) 0.094(7) 0.087(10) -0.072(8) 0.014(9) -0.032(7)
C41 0.162(12) 0.138(11) 0.105(13) -0.008(10) 0.024(10) 0.006(9)
Cl1 0.118(2) 0.163(3) 0.150(4) -0.006(2) 0.002(2) -0.018(3)
Cl2 0.164(4) 0.198(4) 0.233(7) -0.057(4) 0.040(4) -0.028(4)
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'
Cl Cl 0.1484 0.1585 '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
Cu1 I1 Cu2 2_566 . 65.66(4) ?
Cu1 I1 Cu1 2_566 . 79.47(4) ?
Cu2 I1 Cu1 . . 113.32(4) ?
Cu2 I2 Cu1 . 2_566 68.38(4) ?
P1 Cu1 I2 . 2_566 114.11(6) yes
P1 Cu1 I1 . 2_566 109.28(6) yes
I2 Cu1 I1 2_566 2_566 113.31(4) yes
P1 Cu1 I1 . . 114.97(6) yes
I2 Cu1 I1 2_566 . 103.87(4) yes
I1 Cu1 I1 2_566 . 100.53(4) yes
P1 Cu1 Cu2 . 2_566 122.44(7) ?
I2 Cu1 Cu2 2_566 2_566 55.29(3) ?
I1 Cu1 Cu2 2_566 2_566 59.13(3) ?
I1 Cu1 Cu2 . 2_566 122.52(5) ?
N1 Cu2 P2 . . 114.48(18) yes
N1 Cu2 I2 . . 105.40(16) yes
P2 Cu2 I2 . . 118.77(7) yes
N1 Cu2 I1 . . 107.22(18) yes
P2 Cu2 I1 . . 99.97(6) yes
I2 Cu2 I1 . . 110.48(4) yes
N1 Cu2 Cu1 . 2_566 110.15(19) ?
P2 Cu2 Cu1 . 2_566 133.95(7) ?
I2 Cu2 Cu1 . 2_566 56.33(3) ?
I1 Cu2 Cu1 . 2_566 55.21(3) ?
C1 P1 C7 . . 105.7(4) ?
C1 P1 C13 . . 99.9(3) ?
C7 P1 C13 . . 104.0(3) ?
C1 P1 Cu1 . . 114.1(3) ?
C7 P1 Cu1 . . 115.2(3) ?
C13 P1 Cu1 . . 116.2(3) ?
C16 P2 C15 . . 104.5(3) ?
C16 P2 C22 . . 102.1(3) ?
C15 P2 C22 . . 102.7(3) ?
C16 P2 Cu2 . . 120.3(2) ?
C15 P2 Cu2 . . 112.5(2) ?
C22 P2 Cu2 . . 112.9(3) ?
C28 N1 C32 . . 117.0(7) ?
C28 N1 Cu2 . . 122.3(5) ?
C32 N1 Cu2 . . 120.1(6) ?
C6 C1 C2 . . 118.2(8) ?
C6 C1 P1 . . 122.3(7) ?
C2 C1 P1 . . 119.5(7) ?
C3 C2 C1 . . 119.6(10) ?
C3 C2 H2A . . 120.2 ?
C1 C2 H2A . . 120.2 ?
C4 C3 C2 . . 123.0(11) ?
C4 C3 H3A . . 118.5 ?
C2 C3 H3A . . 118.5 ?
C3 C4 C5 . . 118.3(12) ?
C3 C4 H4A . . 120.9 ?
C5 C4 H4A . . 120.8 ?
C4 C5 C6 . . 120.7(11) ?
C4 C5 H5A . . 119.7 ?
C6 C5 H5A . . 119.7 ?
C1 C6 C5 . . 120.1(10) ?
C1 C6 H6A . . 119.9 ?
C5 C6 H6A . . 119.9 ?
C8 C7 C12 . . 118.3(7) ?
C8 C7 P1 . . 124.7(7) ?
C12 C7 P1 . . 117.0(6) ?
C9 C8 C7 . . 120.3(10) ?
C9 C8 H8A . . 119.8 ?
C7 C8 H8A . . 119.8 ?
C8 C9 C10 . . 121.3(10) ?
C8 C9 H9A . . 119.4 ?
C10 C9 H9A . . 119.4 ?
C9 C10 C11 . . 120.2(9) ?
C9 C10 H10A . . 119.9 ?
C11 C10 H10A . . 119.9 ?
C10 C11 C12 . . 118.9(10) ?
C10 C11 H11A . . 120.6 ?
C12 C11 H11A . . 120.6 ?
C7 C12 C11 . . 121.0(9) ?
C7 C12 H12A . . 119.5 ?
C11 C12 H12A . . 119.5 ?
C14 C13 P1 . . 114.1(5) ?
C14 C13 H13A . . 108.7 ?
P1 C13 H13A . . 108.7 ?
C14 C13 H13B . . 108.7 ?
P1 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C13 C14 C15 . . 113.4(5) ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14B . . 108.9 ?
C15 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C14 C15 P2 . . 111.8(4) ?
C14 C15 H15A . . 109.2 ?
P2 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
P2 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
C17 C16 C21 . . 117.2(6) ?
C17 C16 P2 . . 120.1(6) ?
C21 C16 P2 . . 122.7(5) ?
C18 C17 C16 . . 120.7(8) ?
C18 C17 H17A . . 119.7 ?
C16 C17 H17A . . 119.7 ?
C19 C18 C17 . . 121.0(8) ?
C19 C18 H18A . . 119.5 ?
C17 C18 H18A . . 119.5 ?
C18 C19 C20 . . 120.0(8) ?
C18 C19 H19A . . 120.0 ?
C20 C19 H19A . . 120.0 ?
C19 C20 C21 . . 118.8(8) ?
C19 C20 H20A . . 120.6 ?
C21 C20 H20A . . 120.6 ?
C20 C21 C16 . . 122.2(7) ?
C20 C21 H21A . . 118.9 ?
C16 C21 H21A . . 118.9 ?
C27 C22 C23 . . 119.8(6) ?
C27 C22 P2 . . 120.0(5) ?
C23 C22 P2 . . 120.0(5) ?
C24 C23 C22 . . 120.8(8) ?
C24 C23 H23A . . 119.6 ?
C22 C23 H23A . . 119.6 ?
C25 C24 C23 . . 119.5(9) ?
C25 C24 H24A . . 120.2 ?
C23 C24 H24A . . 120.2 ?
C24 C25 C26 . . 121.5(8) ?
C24 C25 H25A . . 119.2 ?
C26 C25 H25A . . 119.2 ?
C25 C26 C27 . . 119.0(9) ?
C25 C26 H26A . . 120.5 ?
C27 C26 H26A . . 120.5 ?
C22 C27 C26 . . 119.3(8) ?
C22 C27 H27A . . 120.4 ?
C26 C27 H27A . . 120.4 ?
N1 C28 C29 . . 123.7(7) ?
N1 C28 H28A . . 118.2 ?
C29 C28 H28A . . 118.2 ?
C30 C29 C28 . . 118.1(8) ?
C30 C29 C33 . . 119.8(9) ?
C28 C29 C33 . . 122.1(8) ?
C29 C30 C31 . . 119.9(9) ?
C29 C30 H30A . . 120.1 ?
C31 C30 H30A . . 120.1 ?
C30 C31 C32 . . 118.2(9) ?
C30 C31 H31A . . 120.9 ?
C32 C31 H31A . . 120.9 ?
N1 C32 C31 . . 123.1(9) ?
N1 C32 H32A . . 118.4 ?
C31 C32 H32A . . 118.4 ?
O1 C33 C34 . . 121.2(10) ?
O1 C33 C29 . . 119.2(11) ?
C34 C33 C29 . . 119.5(9) ?
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 ?
Cl1 C41 Cl2 . . 115.5(9) ?
Cl1 C41 H41A . . 108.4 ?
Cl2 C41 H41A . . 108.4 ?
Cl1 C41 H41B . . 108.4 ?
Cl2 C41 H41B . . 108.4 ?
H41A C41 H41B . . 107.5 ?
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 Cu1 2_566 2.6636(11) yes
I1 Cu2 . 2.7840(11) yes
I1 Cu1 . 2.8212(15) yes
I2 Cu2 . 2.6132(10) yes
I2 Cu1 2_566 2.6455(12) yes
Cu1 P1 . 2.245(2) yes
Cu1 Cu2 2_566 2.9552(16) ?
Cu2 N1 . 2.044(6) yes
Cu2 P2 . 2.223(2) yes
P1 C1 . 1.835(8) ?
P1 C7 . 1.835(7) ?
P1 C13 . 1.861(6) ?
P2 C16 . 1.811(7) ?
P2 C15 . 1.834(7) ?
P2 C22 . 1.846(6) ?
N1 C28 . 1.332(9) ?
N1 C32 . 1.350(9) ?
O1 C33 . 1.223(12) ?
C1 C6 . 1.387(11) ?
C1 C2 . 1.386(11) ?
C2 C3 . 1.372(13) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.340(16) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.375(16) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.392(14) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C8 . 1.382(11) ?
C7 C12 . 1.385(11) ?
C8 C9 . 1.356(12) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.366(16) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.366(15) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.390(10) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.525(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.535(8) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.378(9) ?
C16 C21 . 1.387(11) ?
C17 C18 . 1.376(11) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.360(13) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.368(11) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.382(10) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C27 . 1.354(10) ?
C22 C23 . 1.404(10) ?
C23 C24 . 1.372(9) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.332(13) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.397(13) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.407(11) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C28 C29 . 1.380(11) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.373(12) ?
C29 C33 . 1.489(12) ?
C30 C31 . 1.375(13) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.379(13) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9300 ?
C33 C34 . 1.462(14) ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C41 Cl1 . 1.687(14) ?
C41 Cl2 . 1.700(13) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
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
C28 H28A I2 . 0.93 3.07 3.735(8) 129.9 yes
C41 H41A O1 1_565 0.97 2.50 3.185(17) 127.9 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
C7 P1 C1 C6 . . . . 13.1(8) ?
C13 P1 C1 C6 . . . . 120.8(7) ?
Cu1 P1 C1 C6 . . . . -114.5(7) ?
C7 P1 C1 C2 . . . . -168.4(7) ?
C13 P1 C1 C2 . . . . -60.7(7) ?
Cu1 P1 C1 C2 . . . . 64.0(7) ?
C6 C1 C2 C3 . . . . -1.4(13) ?
P1 C1 C2 C3 . . . . -179.9(7) ?
C1 C2 C3 C4 . . . . 1.6(15) ?
C2 C3 C4 C5 . . . . -0.7(17) ?
C3 C4 C5 C6 . . . . -0.4(17) ?
C2 C1 C6 C5 . . . . 0.3(13) ?
P1 C1 C6 C5 . . . . 178.8(8) ?
C4 C5 C6 C1 . . . . 0.6(16) ?
C1 P1 C7 C8 . . . . 62.0(7) ?
C13 P1 C7 C8 . . . . -42.7(8) ?
Cu1 P1 C7 C8 . . . . -171.1(6) ?
C1 P1 C7 C12 . . . . -120.5(6) ?
C13 P1 C7 C12 . . . . 134.8(6) ?
Cu1 P1 C7 C12 . . . . 6.5(6) ?
C12 C7 C8 C9 . . . . -1.4(12) ?
P1 C7 C8 C9 . . . . 176.1(7) ?
C7 C8 C9 C10 . . . . -0.6(15) ?
C8 C9 C10 C11 . . . . 1.5(16) ?
C9 C10 C11 C12 . . . . -0.4(15) ?
C8 C7 C12 C11 . . . . 2.5(11) ?
P1 C7 C12 C11 . . . . -175.2(6) ?
C10 C11 C12 C7 . . . . -1.7(13) ?
C1 P1 C13 C14 . . . . 168.9(6) ?
C7 P1 C13 C14 . . . . -82.0(6) ?
Cu1 P1 C13 C14 . . . . 45.7(6) ?
P1 C13 C14 C15 . . . . 59.7(8) ?
C13 C14 C15 P2 . . . . -172.9(5) ?
C16 P2 C15 C14 . . . . -77.3(6) ?
C22 P2 C15 C14 . . . . 176.4(5) ?
Cu2 P2 C15 C14 . . . . 54.8(6) ?
C15 P2 C16 C17 . . . . 134.4(6) ?
C22 P2 C16 C17 . . . . -119.0(6) ?
Cu2 P2 C16 C17 . . . . 6.9(7) ?
C15 P2 C16 C21 . . . . -45.4(6) ?
C22 P2 C16 C21 . . . . 61.3(7) ?
Cu2 P2 C16 C21 . . . . -172.9(5) ?
C21 C16 C17 C18 . . . . -2.1(12) ?
P2 C16 C17 C18 . . . . 178.1(7) ?
C16 C17 C18 C19 . . . . 0.9(15) ?
C17 C18 C19 C20 . . . . 0.8(16) ?
C18 C19 C20 C21 . . . . -1.0(14) ?
C19 C20 C21 C16 . . . . -0.3(12) ?
C17 C16 C21 C20 . . . . 1.8(11) ?
P2 C16 C21 C20 . . . . -178.4(6) ?
C16 P2 C22 C27 . . . . 36.8(8) ?
C15 P2 C22 C27 . . . . 144.9(7) ?
Cu2 P2 C22 C27 . . . . -93.8(7) ?
C16 P2 C22 C23 . . . . -147.9(7) ?
C15 P2 C22 C23 . . . . -39.8(8) ?
Cu2 P2 C22 C23 . . . . 81.5(7) ?
C27 C22 C23 C24 . . . . -1.3(13) ?
P2 C22 C23 C24 . . . . -176.7(7) ?
C22 C23 C24 C25 . . . . -0.5(15) ?
C23 C24 C25 C26 . . . . 2.8(16) ?
C24 C25 C26 C27 . . . . -3.3(17) ?
C23 C22 C27 C26 . . . . 0.8(14) ?
P2 C22 C27 C26 . . . . 176.1(8) ?
C25 C26 C27 C22 . . . . 1.4(15) ?
C32 N1 C28 C29 . . . . -0.6(12) ?
Cu2 N1 C28 C29 . . . . -172.0(7) ?
N1 C28 C29 C30 . . . . 0.3(13) ?
N1 C28 C29 C33 . . . . -177.2(8) ?
C28 C29 C30 C31 . . . . 0.0(14) ?
C33 C29 C30 C31 . . . . 177.6(9) ?
C29 C30 C31 C32 . . . . 0.0(16) ?
C28 N1 C32 C31 . . . . 0.5(14) ?
Cu2 N1 C32 C31 . . . . 172.1(8) ?
C30 C31 C32 N1 . . . . -0.2(16) ?
C30 C29 C33 O1 . . . . -1.2(15) ?
C28 C29 C33 O1 . . . . 176.4(10) ?
C30 C29 C33 C34 . . . . 174.9(9) ?
C28 C29 C33 C34 . . . . -7.5(14) ?