#------------------------------------------------------------------------------
#$Date: 2019-07-10 07:33:35 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021717.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_2021717
loop_
_publ_author_name
'Tayade, Sakharam B.'
'Markad, Datta'
'Kumbhar, Avinash S.'
'Erxleben, Andrea'
'Chakravarty, Debamitra'
_publ_section_title
;
Coordination polymers of Cd^II^ and Pb^II^ derived from
bipyridine--glycoluril: influence of metal-ion size and counter-ions
;
_journal_coeditor_code LG3244
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619008325
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Pb (C14 H10 N6 O2)2] (Cl O4)2, 2H2 O'
_chemical_formula_moiety 'C28 H20 N12 O4 Pb 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum 'C28 H24 Cl2 N12 O14 Pb'
_chemical_formula_weight 1030.68
_chemical_name_systematic
'catena-Poly[[lead(II)-bis(\m-4b,5,7,7a-tetrahydro-4b,7a-epiminomethanoimino-6H-imidazo[4,5-f][1,10]phenanthroline-6,13-dione)] bis(perchlorate) dihydrate]'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-I 2ya'
_space_group_name_H-M_alt 'I 1 2/a 1'
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 92.174(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.2909(3)
_cell_length_b 14.2702(3)
_cell_length_c 15.4064(4)
_cell_measurement_reflns_used 3673
_cell_measurement_temperature 293.15
_cell_measurement_theta_max 27.10
_cell_measurement_theta_min 3.25
_cell_volume 3359.32(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009),
ORTEP-3 for Windows (Farrugia, 2012),
Mercury (Macrae et al., 2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293.15
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0187
_diffrn_reflns_av_unetI/netI 0.0198
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 13500
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.239
_diffrn_reflns_theta_min 3.248
_exptl_absorpt_coefficient_mu 5.273
_exptl_absorpt_correction_T_max 0.5051
_exptl_absorpt_correction_T_min 0.4186
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.038
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 2016
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.15
_refine_diff_density_max 1.234
_refine_diff_density_min -0.684
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.056
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 261
_refine_ls_number_reflns 4008
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.056
_refine_ls_R_factor_all 0.0300
_refine_ls_R_factor_gt 0.0259
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+7.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0683
_refine_ls_wR_factor_ref 0.0705
_reflns_number_gt 3692
_reflns_number_total 4008
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lg3244sup1.cif
_cod_data_source_block 2
_cod_database_code 2021717
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.419
_shelx_estimated_absorpt_t_max 0.505
_shelx_hkl_file
;
0 0 4 71.60 2.84
0 0 4 73.10 2.99
0 0 -4 69.15 2.80
0 0 6 2597.33 34.53
0 0 -6 2683.94 34.43
0 0 6 2677.49 34.63
0 0 -8 1977.32 27.30
0 0 8 1995.60 28.93
0 0 10 1155.53 20.99
0 0 12 890.07 19.29
0 0 14 256.97 10.89
0 0 16 440.06 15.33
0 0 18 309.98 14.26
0 0 20 284.09 14.66
0 1 -3 219.25 4.86
0 -1 3 225.28 4.89
0 -1 3 221.02 4.82
0 1 3 230.67 3.92
0 -1 3 215.66 4.68
0 -1 -3 213.33 4.62
0 1 3 223.20 4.69
0 -1 -3 216.95 3.80
0 1 -5 1370.69 19.57
0 1 5 1337.72 19.35
0 -1 -5 1355.44 17.84
0 -1 5 1382.85 19.68
0 -1 5 1357.35 19.33
0 -1 -5 1379.67 19.26
0 -1 -7 881.86 13.50
0 1 7 862.87 15.32
0 -1 7 868.11 15.29
0 1 9 152.41 6.12
0 1 9 137.33 6.45
0 -1 9 152.00 6.57
0 -1 11 161.73 7.70
0 1 11 159.80 7.57
0 1 13 53.61 5.98
0 -1 13 47.00 5.86
0 -1 15 188.82 10.03
0 1 15 208.49 10.38
0 -1 17 53.73 7.26
0 1 17 55.43 7.19
0 1 19 50.22 8.00
0 -1 19 51.50 7.69
0 -2 2 849.77 12.53
0 2 2 894.46 12.05
0 2 -2 858.63 12.46
0 2 -2 877.95 12.14
0 -2 -2 856.63 12.09
0 -2 2 848.29 12.08
0 -2 -4 160.15 3.35
0 2 -4 165.67 4.98
0 2 4 160.66 3.45
0 -2 4 160.89 4.64
0 2 4 162.61 4.71
0 -2 -4 159.34 4.40
0 2 4 149.81 2.83
0 -2 4 164.35 4.86
0 2 -4 163.69 4.86
0 2 6 834.66 12.09
0 -2 -6 810.93 12.00
0 2 -6 849.33 14.64
0 -2 6 813.69 14.10
0 2 6 822.81 14.19
0 -2 6 848.61 14.41
0 2 -8 83.09 5.33
0 2 8 78.48 4.82
0 -2 -8 84.14 3.31
0 -2 8 78.86 4.80
0 2 8 88.68 3.71
0 -2 10 339.18 10.20
0 2 10 348.72 10.52
0 2 10 343.01 8.50
0 -2 12 84.93 6.45
0 2 12 80.97 6.19
0 2 14 399.78 13.75
0 -2 14 425.29 13.97
0 2 16 161.42 9.85
0 -2 16 169.85 10.08
0 2 18 30.84 6.76
0 -2 18 19.66 6.41
0 -2 20 23.51 7.07
0 3 -1 2017.24 25.02
0 3 -1 1951.76 24.41
0 3 1 1980.71 24.79
0 -3 -1 1960.76 24.86
0 -3 1 1984.18 24.92
0 -3 1 1987.54 24.38
0 -3 3 2020.20 26.61
0 3 -3 2018.53 25.94
0 3 3 1991.03 25.75
0 -3 -3 1976.22 25.87
0 -3 3 1980.11 25.84
0 3 -3 1946.70 26.47
0 -3 5 4601.62 55.99
0 3 -5 4572.32 56.66
0 -3 5 4663.41 56.87
0 3 5 4548.39 55.81
0 3 5 4487.56 52.99
0 3 -5 4512.41 56.30
0 -3 7 800.70 14.91
0 3 -7 859.51 15.72
0 -3 -7 821.92 12.06
0 3 7 786.42 11.03
0 3 7 819.31 15.02
0 -3 9 1001.83 18.43
0 3 9 961.80 18.36
0 3 9 965.38 14.29
0 3 -9 1010.28 18.95
0 -3 -9 971.72 14.82
0 3 11 753.23 12.81
0 -3 11 736.56 17.03
0 3 11 774.02 17.12
0 -3 13 486.83 14.38
0 3 13 498.88 14.63
0 3 15 605.60 17.59
0 -3 15 569.91 17.11
0 3 17 174.27 10.77
0 -3 17 173.26 10.62
0 -3 19 83.24 8.56
0 3 19 88.16 9.28
0 4 0 762.41 11.44
0 -4 0 758.03 11.42
0 -4 0 771.31 11.77
0 4 0 775.32 11.78
0 4 -2 159.12 3.25
0 4 2 157.56 4.63
0 -4 -2 160.24 4.59
0 4 -2 151.98 4.40
0 4 -2 154.38 4.86
0 -4 2 155.79 4.29
0 -4 2 160.95 4.74
0 4 -4 69.14 3.70
0 4 -4 62.40 3.94
0 -4 4 69.66 3.66
0 -4 4 65.27 3.25
0 -4 4 71.57 2.79
0 4 4 65.39 3.57
0 -4 -4 67.61 3.29
0 4 6 222.06 4.96
0 4 -6 235.93 7.72
0 4 -6 226.70 7.29
0 4 6 217.15 7.02
0 4 -8 50.70 5.08
0 4 8 49.37 4.55
0 4 8 39.55 1.40
0 -4 8 43.12 4.22
0 4 8 44.16 2.71
0 4 10 579.47 8.96
0 4 -10 627.84 15.17
0 -4 10 594.74 14.58
0 4 10 619.79 14.66
0 -4 12 242.95 9.84
0 4 12 242.33 10.02
0 4 -12 247.14 10.67
0 -4 14 8.50 5.07
0 4 14 8.41 5.32
0 -4 16 2.26 5.04
0 4 16 6.73 5.28
0 4 18 51.92 7.97
0 -4 18 52.09 7.35
0 -4 20 28.62 7.27
0 5 -1 5674.08 67.98
0 5 1 5794.50 67.18
0 -5 1 5754.24 67.01
0 -5 -1 5901.65 67.86
0 5 -1 5695.91 67.13
0 -5 1 5833.32 67.76
0 -5 3 1563.17 21.92
0 -5 3 1608.01 23.03
0 5 3 1525.71 22.43
0 5 -3 1551.70 22.23
0 5 -3 1540.96 23.11
0 5 -5 595.38 12.92
0 5 -5 614.29 12.44
0 5 5 612.72 12.15
0 -5 5 617.09 10.34
0 5 7 146.73 4.27
0 5 -7 157.42 6.61
0 5 7 155.36 6.48
0 5 -7 136.02 6.83
0 -5 9 765.38 16.29
0 5 -9 762.29 17.38
0 5 9 790.18 13.06
0 5 9 816.17 16.81
0 5 -11 392.71 12.71
0 5 11 382.60 12.08
0 -5 11 363.84 11.60
0 -5 13 62.26 6.32
0 5 13 60.13 6.39
0 5 -13 78.27 7.49
0 -5 15 143.03 8.91
0 5 15 170.12 9.87
0 5 17 162.59 10.49
0 -5 17 143.49 9.82
0 -5 19 60.10 7.94
0 6 0 2432.09 32.56
0 -6 0 2481.51 32.44
0 -6 0 2453.60 31.83
0 6 0 2456.92 31.98
0 6 2 905.93 15.22
0 6 2 897.89 14.78
0 6 -2 916.96 14.86
0 6 -2 922.08 15.77
0 -6 2 925.71 14.62
0 6 -2 890.06 12.26
0 6 -4 1260.05 20.08
0 6 -4 1267.45 21.06
0 6 4 1243.69 20.08
0 6 -6 1794.50 27.37
0 6 -6 1740.59 28.16
0 -6 6 1774.25 24.10
0 6 6 1768.16 27.01
0 6 -8 773.23 17.20
0 6 8 775.46 12.60
0 6 8 778.73 16.32
0 6 -8 809.89 16.88
0 6 10 554.59 10.62
0 6 10 558.76 14.61
0 6 -10 587.16 15.30
0 -6 10 545.18 14.08
0 6 -12 476.95 14.65
0 -6 12 435.22 13.52
0 6 12 448.97 14.01
0 -6 14 203.07 10.40
0 6 14 198.06 10.06
0 6 -14 235.54 11.42
0 -6 16 228.44 11.35
0 6 16 263.63 12.70
0 -6 18 60.53 7.98
0 6 18 74.80 8.81
0 7 1 130.48 5.23
0 7 -1 121.19 5.32
0 7 -1 111.93 4.80
0 7 1 120.54 4.79
0 7 -3 160.27 5.93
0 7 -3 156.12 6.59
0 7 3 169.54 6.20
0 7 3 163.04 5.85
0 7 -5 28.21 3.94
0 7 -5 27.99 3.73
0 7 5 22.26 3.84
0 -7 -5 19.77 1.10
0 7 7 1.97 1.57
0 7 -7 -0.09 4.07
0 7 7 -2.77 3.75
0 -7 7 5.50 1.93
0 7 -7 8.27 3.62
0 7 9 18.01 4.42
0 -7 9 25.90 3.17
0 7 9 21.33 2.28
0 7 -9 27.52 5.13
0 7 -9 23.10 4.62
0 7 -11 49.49 6.29
0 -7 11 59.18 4.62
0 -7 11 51.96 5.50
0 7 11 55.27 5.87
0 7 13 39.61 5.91
0 7 -13 46.70 6.68
0 -7 13 46.90 6.18
0 7 15 7.48 5.61
0 -7 15 -0.78 4.70
0 7 -15 4.99 6.16
0 7 17 3.91 5.42
0 -7 17 -6.41 5.65
0 -7 19 14.11 6.27
0 8 0 735.10 13.74
0 8 0 731.24 14.35
0 8 -2 714.67 14.75
0 8 -2 689.86 13.66
0 8 2 705.98 13.59
0 8 2 698.23 13.92
0 8 -2 719.24 10.67
0 8 4 1370.61 22.60
0 8 -4 1318.74 23.72
0 8 -4 1371.75 22.40
0 8 -6 1517.68 25.43
0 8 -6 1536.37 26.62
0 8 6 1480.95 25.24
0 8 8 215.02 5.94
0 8 -8 221.56 9.46
0 -8 8 211.93 6.30
0 8 8 227.73 8.85
0 8 -8 228.92 9.13
0 8 -10 213.30 10.14
0 8 10 210.22 6.08
0 -8 10 195.19 6.86
0 8 10 194.19 9.01
0 8 12 256.68 11.07
0 8 -12 250.78 11.41
0 -8 12 245.88 10.72
0 -8 12 257.84 8.85
0 -8 14 254.91 11.53
0 -8 14 238.16 9.46
0 8 -14 247.38 12.07
0 8 14 251.41 11.84
0 8 16 140.74 9.87
0 -8 16 129.23 9.45
0 8 -16 158.94 10.92
0 -8 18 89.76 8.69
0 9 -1 945.98 17.13
0 9 -1 970.19 18.17
0 9 1 953.44 17.59
0 9 1 929.70 17.17
0 9 3 1145.38 19.73
0 9 -3 1138.14 15.89
0 9 -3 1165.72 20.03
0 9 -3 1148.86 21.38
0 9 -5 506.02 12.57
0 9 -5 502.68 13.61
0 9 5 489.61 12.63
0 -9 -5 487.37 8.73
0 9 -7 199.79 9.12
0 9 7 191.76 8.54
0 9 -7 194.35 8.43
0 9 9 263.71 10.38
0 9 9 272.46 7.08
0 9 -9 261.03 10.38
0 9 -9 280.86 11.26
0 -9 9 258.95 7.28
0 9 11 669.55 17.78
0 -9 11 668.02 13.97
0 9 -11 700.61 18.96
0 9 -13 343.17 13.97
0 -9 13 360.14 13.32
0 9 13 339.01 13.29
0 9 15 56.71 7.25
0 9 -15 67.30 7.87
0 -9 15 51.73 6.79
0 -9 17 63.46 7.67
0 10 0 648.37 14.03
0 10 0 630.27 14.57
0 10 -2 85.46 5.90
0 10 2 79.59 5.27
0 10 -2 82.34 5.07
0 10 2 78.40 5.00
0 10 -2 89.31 3.12
0 10 4 15.54 3.58
0 10 -4 11.81 4.21
0 10 -4 10.64 3.41
0 10 6 139.38 7.39
0 10 -6 129.89 7.79
0 10 -6 142.15 7.36
0 10 8 185.02 8.80
0 10 -8 175.87 9.30
0 10 8 175.04 5.84
0 10 -8 178.73 8.68
0 10 -10 43.21 5.95
0 10 10 40.58 5.75
0 10 -10 52.82 6.96
0 10 12 29.12 6.09
0 10 -12 31.77 6.96
0 -10 14 1.97 4.77
0 10 14 -2.03 4.84
0 10 -14 -2.29 5.79
0 10 16 25.72 6.99
0 10 -16 29.77 7.04
0 -10 16 27.25 5.97
0 -10 18 -5.91 5.76
0 11 1 598.72 14.16
0 11 -1 625.50 14.39
0 11 1 618.74 14.67
0 11 -1 609.56 15.20
0 11 3 718.52 15.67
0 11 3 709.43 16.08
0 11 -3 731.15 16.02
0 11 -3 724.15 17.29
0 11 -5 434.93 13.95
0 11 -5 447.84 12.75
0 11 5 456.75 12.37
0 11 7 589.64 15.65
0 11 -7 595.54 16.94
0 11 -7 625.69 16.12
0 11 7 601.95 15.31
0 11 -9 372.29 12.68
0 11 -9 318.66 12.91
0 11 9 333.73 12.30
0 11 -11 214.18 10.49
0 11 -11 198.19 10.91
0 11 11 199.08 10.25
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0 -11 13 225.19 11.13
0 11 -13 213.58 11.69
0 -11 15 242.75 12.23
0 11 15 280.69 13.70
0 11 -15 259.78 13.54
0 -11 17 86.71 8.36
0 12 0 452.83 12.25
0 12 0 422.16 12.74
0 12 -2 251.23 10.16
0 12 2 249.40 9.19
0 12 -2 252.05 9.28
0 12 2 251.59 9.51
0 12 4 244.67 9.32
0 12 -4 253.67 10.63
0 12 -4 253.62 9.79
0 12 4 250.01 9.42
0 12 6 173.61 8.36
0 12 -6 163.69 9.23
0 12 -6 178.30 8.66
0 12 8 355.85 12.19
0 12 -8 377.74 14.00
0 12 -8 355.13 12.72
0 12 8 335.57 12.41
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0 12 10 100.64 7.95
0 12 -10 109.20 8.69
0 12 -12 201.00 11.49
0 12 12 208.91 11.11
0 12 -14 44.91 7.25
0 -12 14 49.86 6.50
0 12 14 47.84 7.29
0 -12 16 40.55 6.64
0 13 1 77.95 5.99
0 13 -1 81.25 6.70
0 13 1 63.65 5.84
0 13 -1 78.69 5.90
0 13 -3 209.84 10.04
0 13 -3 226.73 9.37
0 13 3 208.17 8.87
0 13 3 212.34 9.20
0 13 -5 300.08 12.47
0 13 5 300.79 10.81
0 13 5 294.96 10.85
0 13 -5 311.77 11.33
0 13 7 24.15 4.97
0 13 -7 18.08 5.64
0 13 -7 10.51 4.15
0 13 9 -2.39 5.29
0 13 9 0.31 4.45
0 13 -9 2.40 4.13
0 13 -9 1.67 5.24
0 13 -11 15.16 6.00
0 13 -11 8.78 4.86
0 13 11 -1.30 5.44
0 13 -13 77.71 8.65
0 13 13 55.72 7.21
0 14 0 637.76 17.40
0 14 0 636.40 16.31
0 14 -2 906.27 21.69
0 14 -2 906.10 20.17
0 14 2 838.45 20.23
0 14 2 904.19 19.90
0 14 -4 538.55 15.41
0 14 -4 529.48 16.74
0 14 4 512.90 14.82
0 14 4 504.95 14.59
0 14 6 348.88 12.30
0 14 6 349.41 12.38
0 14 -6 340.86 13.95
0 14 -6 367.48 13.07
0 14 -8 242.57 12.32
0 14 8 253.37 10.98
0 14 -8 251.99 11.46
0 14 -10 340.44 14.89
0 14 -10 370.34 14.09
0 14 10 335.02 13.33
0 14 10 340.55 13.90
0 14 -12 263.19 13.76
0 14 12 249.22 12.73
0 14 12 262.61 12.39
0 15 -1 38.69 5.89
0 15 -1 36.96 5.13
0 15 1 39.56 5.30
0 15 1 28.54 5.15
0 15 -3 297.07 12.74
0 15 3 278.39 11.47
0 15 3 278.58 11.15
0 15 -3 305.70 11.80
0 15 -5 258.67 12.29
0 15 -5 239.38 11.01
0 15 5 246.46 10.65
0 15 5 250.82 10.79
0 15 7 156.81 8.96
0 15 -7 175.07 10.79
0 15 7 149.91 8.94
0 15 -7 155.72 9.15
0 15 9 79.88 7.36
0 15 -9 78.41 8.48
0 15 -9 78.11 7.49
0 15 -11 53.36 8.09
0 15 11 47.88 6.83
0 16 0 10.12 5.14
0 16 0 7.05 4.15
0 16 2 42.25 6.16
0 16 2 67.48 6.47
0 16 -2 64.27 6.51
0 16 -2 64.36 7.26
0 16 4 146.17 8.85
0 16 4 133.56 8.65
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19 5 2 43.16 6.37
-19 5 -4 118.05 9.37
19 5 4 109.68 8.88
-19 5 -6 57.99 7.86
19 6 -5 28.76 5.90
19 6 -3 28.15 6.02
-19 6 1 -2.38 5.17
-19 6 -1 26.44 6.69
19 6 3 31.25 6.40
-19 6 -3 37.71 7.00
-19 7 2 123.28 9.89
-19 7 0 145.78 10.87
-19 7 -2 237.44 13.37
20 0 0 123.94 9.02
20 0 2 115.84 9.10
20 1 -1 15.91 4.75
20 1 1 66.16 7.43
20 -1 1 55.99 7.05
20 2 -2 50.16 6.81
20 2 0 38.64 6.27
20 -2 2 51.83 6.84
20 3 -3 128.10 9.18
20 3 -1 125.60 8.93
20 4 -4 34.85 6.13
0 0 0 0.00 0.00
TITL AK3a in I2/a
REM I2/a (#15 in standard setting)
CELL 0.71073 15.290899 14.270238 15.406396 90.0000 92.1737 90.0000
ZERR 22.00 0.000296 0.000272 0.000381 0.0000 0.0019 0.0000
LATT 2
SYMM -x+1/2, y,-z
SFAC C H N O Pb
UNIT 220.00 220.00 88.00 44.00 22.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 86460
_shelx_res_file
;
TITL 2 OLEX2: imported from CIF
2.res
created by SHELXL-2018/3 at 17:47:41 on 03-Feb-2019
CELL 0.71073 15.2909 14.2702 15.4064 90 92.174 90
ZERR 4 0.0003 0.0003 0.0004 0 0.002 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Cl N O Pb
DISP C 0.0033 0.0016
DISP Cl 0.1484 0.1585
DISP H 0 0
DISP N 0.0061 0.0033
DISP O 0.0106 0.006
DISP Pb -3.3944 10.1111
UNIT 112 96 8 48 56 4
EQIV $1 0.5-X,1.5-Y,0.5-Z
L.S. 4 0 0
PLAN 5
SIZE 0.2 0.15 0.15
TEMP 20
HTAB N5 O2_$1
HTAB N6 O1W
BOND $H
CONF
fmap 2 53
acta
REM
REM
REM
WGHT 0.042700 7.464800
FVAR 0.19000
PB1 6 0.250000 1.176804 0.500000 10.50000 0.02771 0.02163 =
0.03463 0.00000 -0.00537 0.00000
O1 5 0.641299 0.777391 0.367730 11.00000 0.02629 0.03646 =
0.04828 -0.01353 -0.00554 0.00664
O2 5 0.269592 0.666583 0.335246 11.00000 0.04217 0.03765 =
0.04036 0.00407 -0.01047 -0.01279
N1 4 0.339773 1.027681 0.548314 11.00000 0.03084 0.02655 =
0.02532 0.00090 -0.00244 0.00239
N2 4 0.342759 1.095950 0.384292 11.00000 0.03390 0.02482 =
0.03296 0.00651 -0.00322 0.00202
N3 4 0.509213 0.830141 0.311804 11.00000 0.02917 0.04489 =
0.03014 0.00189 0.00088 0.00897
AFIX 43
H3 2 0.524609 0.838666 0.259275 11.00000 -1.20000
AFIX 0
N4 4 0.519113 0.790141 0.449695 11.00000 0.03145 0.04236 =
0.02998 0.00227 -0.00820 0.00957
AFIX 43
H4 2 0.542975 0.774416 0.499006 11.00000 -1.20000
AFIX 0
N5 4 0.354749 0.792176 0.300407 11.00000 0.03834 0.03451 =
0.02665 0.00425 -0.01294 -0.00847
AFIX 43
H5 2 0.334880 0.799381 0.247860 11.00000 -1.20000
AFIX 0
N6 4 0.370762 0.731902 0.431336 11.00000 0.04976 0.02846 =
0.02872 0.00486 -0.00873 -0.00818
AFIX 43
H6 2 0.365616 0.692282 0.472893 11.00000 -1.20000
AFIX 0
C1 1 0.343293 0.998511 0.630408 11.00000 0.03689 0.03120 =
0.02537 -0.00131 -0.00041 0.00192
AFIX 43
H1 2 0.323791 1.038775 0.673020 11.00000 -1.20000
AFIX 0
C2 1 0.374394 0.911623 0.655410 11.00000 0.05628 0.03840 =
0.02284 0.00530 0.00018 0.00617
AFIX 43
H2 2 0.377395 0.894472 0.713684 11.00000 -1.20000
AFIX 0
C3 1 0.400772 0.851102 0.592688 11.00000 0.05750 0.03106 =
0.02850 0.00790 -0.00082 0.00977
AFIX 43
H3A 2 0.419915 0.791192 0.607692 11.00000 -1.20000
AFIX 0
C4 1 0.398772 0.879824 0.506116 11.00000 0.02881 0.02699 =
0.02312 0.00289 -0.00366 0.00265
C5 1 0.369043 0.969784 0.486862 11.00000 0.02369 0.02451 =
0.02298 0.00118 -0.00467 0.00040
C6 1 0.427542 0.812799 0.436939 11.00000 0.02871 0.02312 =
0.02417 0.00219 -0.00507 0.00242
C7 1 0.422012 0.850720 0.341071 11.00000 0.02604 0.02628 =
0.02171 0.00138 -0.00329 0.00037
C8 1 0.370270 1.006130 0.396925 11.00000 0.02434 0.02305 =
0.02395 0.00384 -0.00156 -0.00207
C9 1 0.399043 0.952475 0.329309 11.00000 0.02541 0.02657 =
0.02578 0.00476 -0.00438 -0.00073
C10 1 0.402132 0.992183 0.246944 11.00000 0.04404 0.03874 =
0.02569 0.00373 0.00151 0.00212
AFIX 43
H10 2 0.423001 0.957859 0.200775 11.00000 -1.20000
AFIX 0
C11 1 0.373830 1.083041 0.234825 11.00000 0.05803 0.03755 =
0.02619 0.01162 -0.00305 -0.00487
AFIX 43
H11 2 0.374725 1.110825 0.180262 11.00000 -1.20000
AFIX 0
C12 1 0.344345 1.131775 0.304502 11.00000 0.04463 0.02704 =
0.03718 0.01135 -0.00395 0.00112
AFIX 43
H12 2 0.324491 1.192765 0.295703 11.00000 -1.20000
AFIX 0
C13 1 0.563402 0.796418 0.375165 11.00000 0.03048 0.02439 =
0.03509 -0.00824 -0.00693 0.00281
C14 1 0.326895 0.725085 0.354467 11.00000 0.02942 0.02681 =
0.03217 -0.00011 -0.00262 0.00024
CL1 3 0.382953 0.393341 0.399736 11.00000 0.05136 0.04240 =
0.04538 0.00615 -0.00038 0.00223
O3 5 0.395530 0.412807 0.486235 11.00000 0.26240 0.19036 =
0.06489 -0.01258 0.01012 0.12496
O4 5 0.448176 0.323112 0.378890 11.00000 0.12355 0.10022 =
0.09037 -0.02174 -0.01925 0.05802
O5 5 0.301051 0.361816 0.381458 11.00000 0.07031 0.23644 =
0.40654 -0.01418 -0.05887 -0.02156
O6 5 0.399164 0.465021 0.350274 11.00000 0.21111 0.14092 =
0.21996 0.12607 0.08319 0.03957
AFIX 6
O1W 5 0.352705 0.596955 0.556299 11.00000 0.09710 0.05931 =
0.04989 0.01859 0.01406 0.01962
H1WA 2 0.305881 0.580653 0.528893 11.00000 -1.50000
H1WB 2 0.364616 0.551137 0.590015 11.00000 -1.50000
AFIX 0
HKLF 4
REM 2 OLEX2: imported from CIF
REM wR2 = 0.0705, GooF = S = 1.056, Restrained GooF = 1.056 for all data
REM R1 = 0.0259 for 3692 Fo > 4sig(Fo) and 0.0300 for all 4008 data
REM 261 parameters refined using 0 restraints
END
WGHT 0.0427 7.4647
REM Highest difference peak 1.234, deepest hole -0.684, 1-sigma level 0.102
Q1 1 0.3814 0.3031 0.4127 11.00000 0.05 1.23
Q2 1 0.3392 0.3937 0.3192 11.00000 0.05 1.09
Q3 1 0.3540 0.3404 0.4559 11.00000 0.05 0.92
Q4 1 0.2937 0.3365 0.3898 11.00000 0.05 0.78
Q5 1 0.2400 1.1798 0.5570 11.00000 0.05 0.72
;
_shelx_res_checksum 42369
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pb Pb1 0.250000 1.17680(2) 0.500000 0.02815(7) Uani d 1
O O1 0.64130(15) 0.77739(18) 0.36773(18) 0.0372(6) Uani d 1
O O2 0.26959(19) 0.66658(18) 0.33525(19) 0.0404(6) Uani d 1
N N1 0.33977(17) 1.02768(19) 0.54831(17) 0.0277(5) Uani d 1
N N2 0.34276(18) 1.09595(19) 0.38429(19) 0.0307(6) Uani d 1
N N3 0.5092(2) 0.8301(2) 0.3118(2) 0.0347(7) Uani d 1
H H3 0.524609 0.838666 0.259275 0.042 Uiso calc 1
N N4 0.51911(19) 0.7901(2) 0.4497(2) 0.0348(6) Uani d 1
H H4 0.542975 0.774416 0.499006 0.042 Uiso calc 1
N N5 0.3547(2) 0.7922(2) 0.30041(19) 0.0335(6) Uani d 1
H H5 0.334880 0.799381 0.247860 0.040 Uiso calc 1
N N6 0.3708(2) 0.7319(2) 0.4313(2) 0.0359(7) Uani d 1
H H6 0.365616 0.692282 0.472893 0.043 Uiso calc 1
C C1 0.3433(2) 0.9985(2) 0.6304(2) 0.0312(7) Uani d 1
H H1 0.323791 1.038775 0.673020 0.037 Uiso calc 1
C C2 0.3744(3) 0.9116(3) 0.6554(2) 0.0392(8) Uani d 1
H H2 0.377395 0.894472 0.713684 0.047 Uiso calc 1
C C3 0.4008(3) 0.8511(3) 0.5927(2) 0.0391(8) Uani d 1
H H3A 0.419915 0.791192 0.607692 0.047 Uiso calc 1
C C4 0.3988(2) 0.8798(2) 0.5061(2) 0.0264(6) Uani d 1
C C5 0.36904(19) 0.9698(2) 0.48686(19) 0.0239(6) Uani d 1
C C6 0.4275(2) 0.8128(2) 0.4369(2) 0.0255(6) Uani d 1
C C7 0.4220(2) 0.8507(2) 0.3411(2) 0.0248(6) Uani d 1
C C8 0.37027(19) 1.0061(2) 0.3969(2) 0.0238(6) Uani d 1
C C9 0.3990(2) 0.9525(2) 0.3293(2) 0.0261(6) Uani d 1
C C10 0.4021(2) 0.9922(3) 0.2469(2) 0.0362(8) Uani d 1
H H10 0.423001 0.957859 0.200775 0.043 Uiso calc 1
C C11 0.3738(3) 1.0830(3) 0.2348(2) 0.0407(8) Uani d 1
H H11 0.374725 1.110825 0.180262 0.049 Uiso calc 1
C C12 0.3443(3) 1.1318(2) 0.3045(2) 0.0364(8) Uani d 1
H H12 0.324491 1.192765 0.295703 0.044 Uiso calc 1
C C13 0.5634(2) 0.7964(2) 0.3752(2) 0.0302(7) Uani d 1
C C14 0.3269(2) 0.7251(2) 0.3545(2) 0.0296(7) Uani d 1
Cl Cl1 0.38295(7) 0.39334(7) 0.39974(7) 0.0464(2) Uani d 1
O O3 0.3955(6) 0.4128(6) 0.4862(4) 0.172(4) Uani d 1
O O4 0.4482(4) 0.3231(3) 0.3789(4) 0.1053(19) Uani d 1
O O5 0.3011(5) 0.3618(8) 0.3815(9) 0.239(6) Uani d 1
O O6 0.3992(6) 0.4650(5) 0.3503(6) 0.189(4) Uani d 1
O O1W 0.3527(3) 0.5970(3) 0.5563(2) 0.0685(10) Uani d 1
H H1WA 0.305881 0.580653 0.528893 0.103 Uiso d 1
H H1WB 0.364616 0.551137 0.590015 0.103 Uiso 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
Pb1 0.02771(9) 0.02163(9) 0.03463(11) 0.000 -0.00537(6) 0.000
O1 0.0263(11) 0.0365(14) 0.0483(15) 0.0066(10) -0.0055(10) -0.0135(11)
O2 0.0422(14) 0.0376(14) 0.0404(15) -0.0128(11) -0.0105(12) 0.0041(11)
N1 0.0308(13) 0.0266(13) 0.0253(13) 0.0024(11) -0.0024(10) 0.0009(11)
N2 0.0339(14) 0.0248(13) 0.0330(15) 0.0020(11) -0.0032(11) 0.0065(11)
N3 0.0292(14) 0.0449(18) 0.0301(15) 0.0090(12) 0.0009(12) 0.0019(12)
N4 0.0314(14) 0.0424(16) 0.0300(15) 0.0096(13) -0.0082(11) 0.0023(13)
N5 0.0383(15) 0.0345(15) 0.0267(14) -0.0085(13) -0.0129(12) 0.0042(12)
N6 0.0498(17) 0.0285(14) 0.0287(15) -0.0082(13) -0.0087(12) 0.0049(12)
C1 0.0369(16) 0.0312(16) 0.0254(16) 0.0019(14) -0.0004(13) -0.0013(13)
C2 0.056(2) 0.0384(19) 0.0228(16) 0.0062(17) 0.0002(15) 0.0053(14)
C3 0.058(2) 0.0311(17) 0.0285(18) 0.0098(17) -0.0008(16) 0.0079(14)
C4 0.0288(14) 0.0270(15) 0.0231(15) 0.0026(12) -0.0037(12) 0.0029(12)
C5 0.0237(13) 0.0245(14) 0.0230(14) 0.0004(12) -0.0047(11) 0.0012(11)
C6 0.0287(15) 0.0231(14) 0.0242(15) 0.0024(12) -0.0051(12) 0.0022(11)
C7 0.0260(14) 0.0263(14) 0.0217(14) 0.0004(12) -0.0033(11) 0.0014(11)
C8 0.0243(13) 0.0231(14) 0.0239(15) -0.0021(11) -0.0016(11) 0.0038(11)
C9 0.0254(14) 0.0266(15) 0.0258(15) -0.0007(12) -0.0044(11) 0.0048(12)
C10 0.0440(19) 0.0387(19) 0.0257(17) 0.0021(15) 0.0015(14) 0.0037(14)
C11 0.058(2) 0.0376(19) 0.0262(17) -0.0049(17) -0.0031(16) 0.0116(14)
C12 0.0446(19) 0.0270(17) 0.0372(19) 0.0011(15) -0.0039(15) 0.0113(14)
C13 0.0305(15) 0.0244(14) 0.0351(18) 0.0028(13) -0.0069(13) -0.0082(13)
C14 0.0294(15) 0.0268(16) 0.0322(17) 0.0002(13) -0.0026(13) -0.0001(13)
Cl1 0.0514(5) 0.0424(5) 0.0454(5) 0.0022(4) -0.0004(4) 0.0062(4)
O3 0.262(9) 0.190(7) 0.065(3) 0.125(7) 0.010(4) -0.013(4)
O4 0.124(4) 0.100(4) 0.090(4) 0.058(3) -0.019(3) -0.022(3)
O5 0.070(4) 0.236(10) 0.407(18) -0.022(6) -0.059(7) -0.014(12)
O6 0.211(8) 0.141(6) 0.220(8) 0.040(6) 0.083(7) 0.126(6)
O1W 0.097(3) 0.059(2) 0.050(2) 0.020(2) 0.0141(19) 0.0186(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
O1 Pb1 O1 5_676 6_575 151.57(12)
N1 Pb1 O1 . 6_575 136.12(9)
N1 Pb1 O1 2_556 5_676 136.12(9)
N1 Pb1 O1 2_556 6_575 71.18(8)
N1 Pb1 O1 . 5_676 71.17(8)
N1 Pb1 N1 2_556 . 71.66(12)
N2 Pb1 O1 . 6_575 85.69(9)
N2 Pb1 O1 . 5_676 107.09(8)
N2 Pb1 O1 2_556 6_575 107.09(8)
N2 Pb1 O1 2_556 5_676 85.69(9)
N2 Pb1 N1 2_556 2_556 62.61(8)
N2 Pb1 N1 . . 62.61(8)
N2 Pb1 N1 . 2_556 74.80(9)
N2 Pb1 N1 2_556 . 74.80(9)
N2 Pb1 N2 2_556 . 127.11(12)
C13 O1 Pb1 . 5_676 116.9(2)
C1 N1 Pb1 . . 121.7(2)
C1 N1 C5 . . 118.3(3)
C5 N1 Pb1 . . 118.8(2)
C8 N2 Pb1 . . 119.7(2)
C12 N2 Pb1 . . 119.6(2)
C12 N2 C8 . . 118.5(3)
C7 N3 H3 . . 123.4
C13 N3 H3 . . 123.4
C13 N3 C7 . . 113.2(3)
C6 N4 H4 . . 123.8
C13 N4 H4 . . 123.8
C13 N4 C6 . . 112.5(3)
C7 N5 H5 . . 123.9
C14 N5 H5 . . 123.9
C14 N5 C7 . . 112.2(3)
C6 N6 H6 . . 123.5
C14 N6 H6 . . 123.5
C14 N6 C6 . . 112.9(3)
N1 C1 H1 . . 118.4
N1 C1 C2 . . 123.3(3)
C2 C1 H1 . . 118.4
C1 C2 H2 . . 120.7
C3 C2 C1 . . 118.6(3)
C3 C2 H2 . . 120.7
C2 C3 H3A . . 120.2
C2 C3 C4 . . 119.6(3)
C4 C3 H3A . . 120.2
C3 C4 C6 . . 119.5(3)
C5 C4 C3 . . 118.1(3)
C5 C4 C6 . . 122.4(3)
N1 C5 C4 . . 122.1(3)
N1 C5 C8 . . 117.4(3)
C4 C5 C8 . . 120.5(3)
N4 C6 N6 . . 114.0(3)
N4 C6 C4 . . 110.7(3)
N4 C6 C7 . . 102.8(3)
N6 C6 C4 . . 111.0(3)
N6 C6 C7 . . 102.0(2)
C4 C6 C7 . . 116.0(3)
N3 C7 C6 . . 101.8(2)
N3 C7 C9 . . 111.8(3)
N5 C7 N3 . . 113.2(3)
N5 C7 C6 . . 102.7(3)
N5 C7 C9 . . 110.2(3)
C9 C7 C6 . . 116.7(3)
N2 C8 C5 . . 116.7(3)
N2 C8 C9 . . 121.4(3)
C9 C8 C5 . . 121.9(3)
C8 C9 C7 . . 121.7(3)
C8 C9 C10 . . 119.1(3)
C10 C9 C7 . . 119.2(3)
C9 C10 H10 . . 120.5
C11 C10 C9 . . 119.0(3)
C11 C10 H10 . . 120.5
C10 C11 H11 . . 120.6
C12 C11 C10 . . 118.9(3)
C12 C11 H11 . . 120.6
N2 C12 C11 . . 123.1(3)
N2 C12 H12 . . 118.4
C11 C12 H12 . . 118.4
O1 C13 N3 . . 125.6(4)
O1 C13 N4 . . 125.4(3)
N3 C13 N4 . . 108.9(3)
O2 C14 N5 . . 124.6(3)
O2 C14 N6 . . 125.8(3)
N6 C14 N5 . . 109.5(3)
O3 Cl1 O4 . . 106.4(4)
O5 Cl1 O3 . . 111.5(7)
O5 Cl1 O4 . . 111.2(6)
O6 Cl1 O3 . . 112.8(6)
O6 Cl1 O4 . . 105.3(5)
O6 Cl1 O5 . . 109.5(7)
H1WA O1W H1WB . . 104.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb1 O1 5_676 2.662(2)
Pb1 O1 6_575 2.662(2)
Pb1 N1 . 2.625(3)
Pb1 N1 2_556 2.625(3)
Pb1 N2 2_556 2.591(3)
Pb1 N2 . 2.591(3)
O1 C13 . 1.231(4)
O2 C14 . 1.238(4)
N1 C1 . 1.331(4)
N1 C5 . 1.346(4)
N2 C8 . 1.361(4)
N2 C12 . 1.332(4)
N3 H3 . 0.8600
N3 C7 . 1.454(4)
N3 C13 . 1.345(5)
N4 H4 . 0.8600
N4 C6 . 1.443(4)
N4 C13 . 1.358(5)
N5 H5 . 0.8600
N5 C7 . 1.449(4)
N5 C14 . 1.349(4)
N6 H6 . 0.8600
N6 C6 . 1.445(4)
N6 C14 . 1.342(4)
C1 H1 . 0.9300
C1 C2 . 1.378(5)
C2 H2 . 0.9300
C2 C3 . 1.368(5)
C3 H3A . 0.9300
C3 C4 . 1.395(5)
C4 C5 . 1.390(4)
C4 C6 . 1.510(4)
C5 C8 . 1.480(4)
C6 C7 . 1.572(4)
C7 C9 . 1.503(4)
C8 C9 . 1.378(5)
C9 C10 . 1.392(5)
C10 H10 . 0.9300
C10 C11 . 1.377(5)
C11 H11 . 0.9300
C11 C12 . 1.370(6)
C12 H12 . 0.9300
Cl1 O3 . 1.368(6)
Cl1 O4 . 1.458(5)
Cl1 O5 . 1.350(7)
Cl1 O6 . 1.305(6)
O1W H1WA . 0.8498
O1W H1WB . 0.8505
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
N5 H5 O2 7_565 0.86 2.07 2.833(4) 148.0 yes
N6 H6 O1W . 0.86 1.89 2.744(5) 174.8 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
Pb1 O1 C13 N3 5_676 139.8(3)
Pb1 O1 C13 N4 5_676 -37.5(4)
Pb1 N1 C1 C2 . 166.6(3)
Pb1 N1 C5 C4 . -164.8(2)
Pb1 N1 C5 C8 . 16.4(4)
Pb1 N2 C8 C5 . -18.2(4)
Pb1 N2 C8 C9 . 162.7(2)
Pb1 N2 C12 C11 . -164.2(3)
N1 C1 C2 C3 . -1.9(6)
N1 C5 C8 N2 . 1.0(4)
N1 C5 C8 C9 . 180.0(3)
N2 C8 C9 C7 . -174.5(3)
N2 C8 C9 C10 . 1.8(5)
N3 C7 C9 C8 . -126.9(3)
N3 C7 C9 C10 . 56.8(4)
N4 C6 C7 N3 . 8.0(3)
N4 C6 C7 N5 . 125.3(3)
N4 C6 C7 C9 . -114.0(3)
N5 C7 C9 C8 . 106.3(3)
N5 C7 C9 C10 . -70.0(4)
N6 C6 C7 N3 . -110.4(3)
N6 C6 C7 N5 . 7.0(3)
N6 C6 C7 C9 . 127.7(3)
C1 N1 C5 C4 . 3.0(5)
C1 N1 C5 C8 . -175.8(3)
C1 C2 C3 C4 . 2.5(6)
C2 C3 C4 C5 . -0.5(6)
C2 C3 C4 C6 . -179.7(4)
C3 C4 C5 N1 . -2.3(5)
C3 C4 C5 C8 . 176.4(3)
C3 C4 C6 N4 . -64.1(4)
C3 C4 C6 N6 . 63.5(4)
C3 C4 C6 C7 . 179.3(3)
C4 C5 C8 N2 . -177.9(3)
C4 C5 C8 C9 . 1.2(5)
C4 C6 C7 N3 . 128.9(3)
C4 C6 C7 N5 . -113.7(3)
C4 C6 C7 C9 . 7.0(4)
C5 N1 C1 C2 . -0.8(5)
C5 C4 C6 N4 . 116.7(3)
C5 C4 C6 N6 . -115.7(3)
C5 C4 C6 C7 . 0.0(4)
C5 C8 C9 C7 . 6.5(5)
C5 C8 C9 C10 . -177.2(3)
C6 N4 C13 O1 . -177.1(3)
C6 N4 C13 N3 . 5.2(4)
C6 N6 C14 O2 . -174.4(3)
C6 N6 C14 N5 . 5.7(4)
C6 C4 C5 N1 . 176.9(3)
C6 C4 C5 C8 . -4.3(5)
C6 C7 C9 C8 . -10.3(4)
C6 C7 C9 C10 . 173.4(3)
C7 N3 C13 O1 . -176.8(3)
C7 N3 C13 N4 . 0.8(4)
C7 N5 C14 O2 . 179.7(3)
C7 N5 C14 N6 . -0.4(4)
C7 C9 C10 C11 . 174.4(3)
C8 N2 C12 C11 . -1.2(5)
C8 C9 C10 C11 . -2.0(5)
C9 C10 C11 C12 . 0.7(6)
C10 C11 C12 N2 . 1.0(6)
C12 N2 C8 C5 . 178.8(3)
C12 N2 C8 C9 . -0.2(5)
C13 N3 C7 N5 . -115.2(3)
C13 N3 C7 C6 . -5.7(4)
C13 N3 C7 C9 . 119.6(3)
C13 N4 C6 N6 . 101.2(3)
C13 N4 C6 C4 . -132.9(3)
C13 N4 C6 C7 . -8.4(4)
C14 N5 C7 N3 . 104.6(3)
C14 N5 C7 C6 . -4.4(4)
C14 N5 C7 C9 . -129.4(3)
C14 N6 C6 N4 . -118.0(3)
C14 N6 C6 C4 . 116.2(3)
C14 N6 C6 C7 . -7.9(4)
_cod_database_fobs_code 2021717