#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/79/7007966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007966
loop_
_publ_author_name
'Song, Datong'
'Jia, Wen Li'
'Wu, Gang'
'Wang, Suning'
_publ_section_title
;
 Cu(I) and Zn(II) complexes of 7-azaindole-containing scorpionates:
 structures, luminescence and fluxionality.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              433
_journal_page_last               438
_journal_paper_doi               10.1039/b414328k
_journal_year                    2005
_chemical_formula_sum            'C50 H48 B2 K2 N12 O2'
_chemical_formula_weight         948.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.010(14)
_cell_angle_beta                 97.068(11)
_cell_angle_gamma                96.520(14)
_cell_formula_units_Z            1
_cell_length_a                   10.240(6)
_cell_length_b                   10.399(6)
_cell_length_c                   12.075(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1190.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.692864
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                2490
_reflns_number_total             5498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414328k.txt
_cod_data_source_block           sdt23
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.18398(5) -0.09380(5) -0.06307(4) 0.05981(17) Uani 1 1 d . . .
B1 B 0.0977(2) -0.2250(2) -0.1744(2) 0.0444(6) Uani 1 1 d . . .
H1 H 0.0753(15) -0.1626(14) -0.0832(14) 0.034(4) Uiso 1 1 d . . .
O1 O -0.32643(19) -0.1620(2) -0.28140(15) 0.0935(6) Uani 1 1 d . . .
N1 N 0.21525(16) -0.30097(15) -0.15666(14) 0.0469(4) Uani 1 1 d . . .
N2 N 0.34936(18) -0.12419(17) 0.01376(16) 0.0547(5) Uani 1 1 d . . .
N3 N -0.02550(16) -0.33111(15) -0.24807(14) 0.0462(4) Uani 1 1 d . . .
N4 N -0.09688(18) -0.39821(18) -0.09105(15) 0.0573(5) Uani 1 1 d . . .
N5 N 0.13657(16) -0.12857(15) -0.24308(14) 0.0452(4) Uani 1 1 d . . .
N6 N 0.00789(17) 0.04764(16) -0.16473(14) 0.0506(4) Uani 1 1 d . . .
C1 C 0.2324(2) -0.4316(2) -0.22508(19) 0.0567(6) Uani 1 1 d . . .
H1A H 0.1705 -0.4909 -0.2895 0.068 Uiso 1 1 calc R . .
C2 C 0.3507(2) -0.4618(2) -0.1861(2) 0.0642(6) Uani 1 1 d . . .
H2A H 0.3834 -0.5434 -0.2183 0.077 Uiso 1 1 calc R . .
C3 C 0.4154(2) -0.3462(2) -0.0870(2) 0.0545(6) Uani 1 1 d . . .
C4 C 0.5346(2) -0.3109(3) -0.0070(2) 0.0701(7) Uani 1 1 d . . .
H4A H 0.5959 -0.3712 -0.0130 0.084 Uiso 1 1 calc R . .
C5 C 0.5584(2) -0.1841(3) 0.0809(2) 0.0737(7) Uani 1 1 d . . .
H5A H 0.6371 -0.1571 0.1359 0.088 Uiso 1 1 calc R . .
C6 C 0.4654(2) -0.0964(2) 0.0878(2) 0.0669(7) Uani 1 1 d . . .
H6A H 0.4852 -0.0113 0.1488 0.080 Uiso 1 1 calc R . .
C7 C 0.3280(2) -0.2481(2) -0.07117(19) 0.0459(5) Uani 1 1 d . . .
C8 C -0.0632(2) -0.3830(2) -0.36989(19) 0.0574(6) Uani 1 1 d . . .
H8A H -0.0257 -0.3460 -0.4215 0.069 Uiso 1 1 calc R . .
C9 C -0.1610(2) -0.4935(2) -0.4055(2) 0.0647(6) Uani 1 1 d . . .
H9A H -0.2014 -0.5442 -0.4833 0.078 Uiso 1 1 calc R . .
C10 C -0.1902(2) -0.5176(2) -0.30219(19) 0.0499(5) Uani 1 1 d . . .
C11 C -0.2747(2) -0.6115(2) -0.2728(2) 0.0639(6) Uani 1 1 d . . .
H11A H -0.3344 -0.6818 -0.3316 0.077 Uiso 1 1 calc R . .
C12 C -0.2680(2) -0.5982(3) -0.1563(2) 0.0679(7) Uani 1 1 d . . .
H12A H -0.3232 -0.6603 -0.1349 0.081 Uiso 1 1 calc R . .
C13 C -0.1796(2) -0.4930(3) -0.0697(2) 0.0670(7) Uani 1 1 d . . .
H13A H -0.1776 -0.4877 0.0089 0.080 Uiso 1 1 calc R . .
C14 C -0.1040(2) -0.4151(2) -0.20618(18) 0.0439(5) Uani 1 1 d . . .
C15 C 0.2109(2) -0.1549(2) -0.3327(2) 0.0594(6) Uani 1 1 d . . .
H15A H 0.2578 -0.2284 -0.3527 0.071 Uiso 1 1 calc R . .
C16 C 0.2079(2) -0.0616(2) -0.3884(2) 0.0686(7) Uani 1 1 d . . .
H16A H 0.2509 -0.0594 -0.4514 0.082 Uiso 1 1 calc R . .
C17 C 0.1263(2) 0.0324(2) -0.33187(19) 0.0537(6) Uani 1 1 d . . .
C18 C 0.0845(2) 0.1506(2) -0.3414(2) 0.0749(7) Uani 1 1 d . . .
H18A H 0.1079 0.1852 -0.3995 0.090 Uiso 1 1 calc R . .
C19 C 0.0073(2) 0.2150(2) -0.2624(2) 0.0756(8) Uani 1 1 d . . .
H19A H -0.0218 0.2952 -0.2662 0.091 Uiso 1 1 calc R . .
C20 C -0.0276(2) 0.1621(2) -0.1777(2) 0.0643(7) Uani 1 1 d . . .
H20A H -0.0798 0.2096 -0.1256 0.077 Uiso 1 1 calc R . .
C21 C 0.0844(2) -0.01265(19) -0.24210(18) 0.0439(5) Uani 1 1 d . . .
C22 C -0.3059(3) -0.1034(3) -0.3690(3) 0.1307(13) Uani 1 1 d . . .
H22A H -0.2152 -0.1055 -0.3844 0.157 Uiso 1 1 calc R . .
H22B H -0.3198 -0.0081 -0.3423 0.157 Uiso 1 1 calc R . .
C23 C -0.4003(4) -0.1833(4) -0.4768(3) 0.1720(19) Uani 1 1 d . . .
H23A H -0.4675 -0.1296 -0.4919 0.206 Uiso 1 1 calc R . .
H23B H -0.3545 -0.2090 -0.5445 0.206 Uiso 1 1 calc R . .
C24 C -0.4596(3) -0.3008(3) -0.4587(3) 0.1189(11) Uani 1 1 d . . .
H24A H -0.4268 -0.3815 -0.5058 0.143 Uiso 1 1 calc R . .
H24B H -0.5557 -0.3146 -0.4820 0.143 Uiso 1 1 calc R . .
C25 C -0.4248(3) -0.2792(3) -0.3310(3) 0.0870(8) Uani 1 1 d . . .
H25A H -0.5027 -0.2657 -0.2930 0.104 Uiso 1 1 calc R . .
H25B H -0.3914 -0.3588 -0.3203 0.104 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 N2 81.41(6) . 2 ?
O1 K1 N6 81.79(7) . . ?
N2 K1 N6 94.83(6) 2 . ?
O1 K1 N6 172.65(5) . 2 ?
N2 K1 N6 105.92(6) 2 2 ?
N6 K1 N6 96.96(6) . 2 ?
O1 K1 N4 97.68(6) . . ?
N2 K1 N4 158.00(5) 2 . ?
N6 K1 N4 106.84(6) . . ?
N6 K1 N4 75.70(5) 2 . ?
O1 K1 N3 74.42(6) . . ?
N2 K1 N3 152.96(5) 2 . ?
N6 K1 N3 70.14(6) . . ?
N6 K1 N3 98.32(6) 2 . ?
N4 K1 N3 41.29(4) . . ?
O1 K1 C21 164.05(6) . 2 ?
N2 K1 C21 86.14(5) 2 2 ?
N6 K1 C21 109.31(6) . 2 ?
N6 K1 C21 22.31(4) 2 2 ?
N4 K1 C21 90.13(5) . 2 ?
N3 K1 C21 119.63(5) . 2 ?
O1 K1 C14 78.01(6) . . ?
N2 K1 C14 156.66(5) 2 . ?
N6 K1 C14 93.04(6) . . ?
N6 K1 C14 94.86(5) 2 . ?
N4 K1 C14 22.56(4) . . ?
N3 K1 C14 22.93(4) . . ?
C21 K1 C14 111.82(5) 2 . ?
O1 K1 C5 98.40(8) . 1_455 ?
N2 K1 C5 71.29(6) 2 1_455 ?
N6 K1 C5 165.83(6) . 1_455 ?
N6 K1 C5 84.60(7) 2 1_455 ?
N4 K1 C5 87.22(6) . 1_455 ?
N3 K1 C5 123.69(6) . 1_455 ?
C21 K1 C5 67.97(6) 2 1_455 ?
C14 K1 C5 100.88(7) . 1_455 ?
O1 K1 B1 131.41(6) . 2 ?
N2 K1 B1 55.29(6) 2 2 ?
N6 K1 B1 81.17(6) . 2 ?
N6 K1 B1 55.11(5) 2 2 ?
N4 K1 B1 130.81(6) . 2 ?
N3 K1 B1 138.36(6) . 2 ?
C21 K1 B1 43.64(5) 2 2 ?
C14 K1 B1 147.91(5) . 2 ?
C5 K1 B1 88.31(7) 1_455 2 ?
O1 K1 B1 92.87(7) . . ?
N2 K1 B1 149.84(5) 2 . ?
N6 K1 B1 55.02(6) . . ?
N6 K1 B1 80.57(6) 2 . ?
N4 K1 B1 51.95(5) . . ?
N3 K1 B1 25.32(5) . . ?
C21 K1 B1 102.87(6) 2 . ?
C14 K1 B1 43.24(5) . . ?
C5 K1 B1 138.82(6) 1_455 . ?
B1 K1 B1 113.04(5) 2 . ?
O1 K1 K1 130.05(5) . 2 ?
N2 K1 K1 105.72(6) 2 2 ?
N6 K1 K1 48.71(4) . 2 ?
N6 K1 K1 48.24(4) 2 2 ?
N4 K1 K1 91.76(5) . 2 ?
N3 K1 K1 81.62(5) . 2 ?
C21 K1 K1 63.14(4) 2 2 ?
C14 K1 K1 95.97(5) . 2 ?
C5 K1 K1 131.10(6) 1_455 2 ?
B1 K1 K1 56.74(4) 2 2 ?
B1 K1 K1 56.30(5) . 2 ?
N3 B1 N1 109.32(17) . . ?
N3 B1 N5 108.92(17) . . ?
N1 B1 N5 108.66(17) . . ?
N3 B1 K1 140.59(14) . 2 ?
N1 B1 K1 103.30(13) . 2 ?
N5 B1 K1 79.93(12) . 2 ?
N3 B1 K1 73.64(11) . . ?
N1 B1 K1 146.57(14) . . ?
N5 B1 K1 101.15(11) . . ?
K1 B1 K1 66.96(5) 2 . ?
C25 O1 C22 109.0(2) . . ?
C25 O1 K1 122.43(16) . . ?
C22 O1 K1 128.05(18) . . ?
C7 N1 C1 106.15(17) . . ?
C7 N1 B1 126.03(17) . . ?
C1 N1 B1 127.76(18) . . ?
C7 N2 C6 113.87(19) . . ?
C7 N2 K1 130.55(14) . 2 ?
C6 N2 K1 115.57(15) . 2 ?
C14 N3 C8 105.32(17) . . ?
C14 N3 B1 125.22(17) . . ?
C8 N3 B1 128.13(18) . . ?
C14 N3 K1 79.18(11) . . ?
C8 N3 K1 123.01(12) . . ?
B1 N3 K1 81.05(11) . . ?
C14 N4 C13 113.90(19) . . ?
C14 N4 K1 85.47(11) . . ?
C13 N4 K1 119.33(14) . . ?
C21 N5 C15 105.95(17) . . ?
C21 N5 B1 126.50(17) . . ?
C15 N5 B1 126.59(16) . . ?
C20 N6 C21 113.56(18) . . ?
C20 N6 K1 113.40(15) . . ?
C21 N6 K1 126.04(12) . . ?
C20 N6 K1 114.25(13) . 2 ?
C21 N6 K1 100.51(12) . 2 ?
K1 N6 K1 83.04(6) . 2 ?
C2 C1 N1 111.3(2) . . ?
C1 C2 C3 107.24(19) . . ?
C4 C3 C7 117.3(2) . . ?
C4 C3 C2 136.7(2) . . ?
C7 C3 C2 106.0(2) . . ?
C5 C4 C3 117.7(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 K1 86.97(16) . 1_655 ?
C6 C5 K1 110.50(15) . 1_655 ?
N2 C6 C5 125.2(2) . . ?
N2 C7 N1 124.73(18) . . ?
N2 C7 C3 126.0(2) . . ?
N1 C7 C3 109.31(19) . . ?
C9 C8 N3 112.1(2) . . ?
C8 C9 C10 106.9(2) . . ?
C11 C10 C9 138.1(2) . . ?
C11 C10 C14 116.0(2) . . ?
C9 C10 C14 105.93(19) . . ?
C12 C11 C10 118.5(2) . . ?
C11 C12 C13 120.3(2) . . ?
N4 C13 C12 124.5(2) . . ?
N4 C14 N3 123.50(19) . . ?
N4 C14 C10 126.8(2) . . ?
N3 C14 C10 109.73(18) . . ?
N4 C14 K1 71.97(11) . . ?
N3 C14 K1 77.89(11) . . ?
C10 C14 K1 123.12(13) . . ?
C16 C15 N5 112.09(19) . . ?
C15 C16 C17 106.4(2) . . ?
C18 C17 C21 116.9(2) . . ?
C18 C17 C16 137.0(2) . . ?
C21 C17 C16 106.03(18) . . ?
C19 C18 C17 117.7(2) . . ?
C18 C19 C20 120.6(2) . . ?
N6 C20 C19 124.7(2) . . ?
N6 C21 N5 123.97(18) . . ?
N6 C21 C17 126.50(18) . . ?
N5 C21 C17 109.52(18) . . ?
N6 C21 K1 57.18(10) . 2 ?
N5 C21 K1 84.57(11) . 2 ?
C17 C21 K1 133.84(14) . 2 ?
O1 C22 C23 108.0(2) . . ?
C24 C23 C22 107.1(3) . . ?
C23 C24 C25 107.4(3) . . ?
O1 C25 C24 107.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.680(2) . ?
K1 N2 2.933(2) 2 ?
K1 N6 2.940(2) . ?
K1 N6 2.962(2) 2 ?
K1 N4 3.309(2) . ?
K1 N3 3.453(2) . ?
K1 C21 3.465(3) 2 ?
K1 C14 3.469(2) . ?
K1 C5 3.535(3) 1_455 ?
K1 B1 3.537(3) 2 ?
K1 B1 3.555(3) . ?
K1 K1 3.912(2) 2 ?
B1 N3 1.539(3) . ?
B1 N1 1.544(3) . ?
B1 N5 1.544(3) . ?
B1 K1 3.537(3) 2 ?
O1 C25 1.399(3) . ?
O1 C22 1.408(3) . ?
N1 C7 1.376(2) . ?
N1 C1 1.385(2) . ?
N2 C7 1.334(2) . ?
N2 C6 1.337(3) . ?
N2 K1 2.933(2) 2 ?
N3 C14 1.376(2) . ?
N3 C8 1.378(2) . ?
N4 C14 1.335(3) . ?
N4 C13 1.336(3) . ?
N5 C21 1.370(2) . ?
N5 C15 1.372(2) . ?
N6 C20 1.334(2) . ?
N6 C21 1.338(2) . ?
N6 K1 2.962(2) 2 ?
C1 C2 1.353(3) . ?
C2 C3 1.415(3) . ?
C3 C4 1.391(3) . ?
C3 C7 1.414(3) . ?
C4 C5 1.369(3) . ?
C5 C6 1.383(3) . ?
C5 K1 3.535(3) 1_655 ?
C8 C9 1.349(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.392(3) . ?
C10 C14 1.410(3) . ?
C11 C12 1.361(3) . ?
C12 C13 1.381(3) . ?
C15 C16 1.350(3) . ?
C16 C17 1.418(3) . ?
C17 C18 1.381(3) . ?
C17 C21 1.407(3) . ?
C18 C19 1.368(3) . ?
C19 C20 1.374(3) . ?
C21 K1 3.465(3) 2 ?
C22 C23 1.457(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.475(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153002
