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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346612.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_4346612
loop_
_publ_author_name
'Nugent, Joseph W.'
'Reibenspies, Joseph H.'
'Hancock, Robert D.'
_publ_section_title
;
 Controlling the Fluorescence Response of PET Sensors via the Metal-Ion
 π-Contacting Ability of the Fluorophore: Coumarin, a Weaker π
 Contacter.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9976
_journal_page_last               9988
_journal_paper_doi               10.1021/acs.inorgchem.5b01766
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C48 H48 Hg N6 O9, 2(N O3)'
_chemical_formula_sum            'C48 H48 Hg N8 O15'
_chemical_formula_weight         1177.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.684(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5438(11)
_cell_length_b                   16.7705(14)
_cell_length_c                   21.9486(19)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.35
_cell_volume                     4564.3(7)
_computing_cell_refinement       'APEXII (Bruker, 2013)'
_computing_data_collection       'APEXII (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            146039
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         35.977
_diffrn_reflns_theta_min         1.877
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0974 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.6968. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         10518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+3.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9134
_reflns_number_total             10518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01766_si_005.cif
_cod_data_source_block           rh116
_cod_database_code               4346612
_shelxl_version_number           2014-3
_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_max   0.728
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O1W(H1W)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C18(H18), C21(H21)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.5000 0.79953(2) 0.2500 0.01952(2) Uani 1 2 d S T P
O1 O 0.33960(9) 0.65884(7) 0.54638(5) 0.0235(2) Uani 1 1 d . . .
O2 O 0.36993(12) 0.77856(8) 0.58782(6) 0.0341(3) Uani 1 1 d . . .
O3 O 0.30330(11) 0.38883(7) 0.47711(6) 0.0324(3) Uani 1 1 d . . .
O4 O 0.41982(12) 0.41478(7) 0.39242(6) 0.0329(3) Uani 1 1 d . . .
O1W O 0.5000 0.65139(13) 0.2500 0.0496(6) Uani 1 2 d S T P
H1W H 0.4606 0.6239 0.2256 0.012(4) Uiso 1 1 d R . .
N1 N 0.52964(12) 0.90680(8) 0.32361(7) 0.0271(3) Uani 1 1 d . . .
N2 N 0.41926(11) 0.76553(8) 0.34582(6) 0.0208(2) Uani 1 1 d . . .
N3 N 0.31279(11) 0.77120(8) 0.22244(6) 0.0221(2) Uani 1 1 d . . .
C1 C 0.46861(13) 0.90666(9) 0.36820(7) 0.0231(3) Uani 1 1 d . . .
C2 C 0.48274(18) 0.96408(11) 0.41426(9) 0.0352(4) Uani 1 1 d . . .
H2 H 0.4403 0.9629 0.4466 0.042 Uiso 1 1 calc R . .
C3 C 0.5594(2) 1.02316(12) 0.41258(10) 0.0413(5) Uani 1 1 d . . .
H3 H 0.5689 1.0634 0.4434 0.050 Uiso 1 1 calc R . .
C4 C 0.62151(17) 1.02341(11) 0.36622(10) 0.0372(4) Uani 1 1 d . . .
H4 H 0.6746 1.0634 0.3644 0.045 Uiso 1 1 calc R . .
C5 C 0.60471(16) 0.96396(11) 0.32239(10) 0.0337(4) Uani 1 1 d . . .
H5 H 0.6476 0.9633 0.2902 0.040 Uiso 1 1 calc R . .
C6 C 0.38102(13) 0.84405(9) 0.36356(7) 0.0235(3) Uani 1 1 d . . .
H6A H 0.3551 0.8393 0.4038 0.028 Uiso 1 1 calc R . .
H6B H 0.3195 0.8611 0.3326 0.028 Uiso 1 1 calc R . .
C7 C 0.32874(13) 0.71125(10) 0.32598(7) 0.0241(3) Uani 1 1 d . . .
H7A H 0.2784 0.7135 0.3566 0.029 Uiso 1 1 calc R . .
H7B H 0.3569 0.6561 0.3259 0.029 Uiso 1 1 calc R . .
C8 C 0.26663(13) 0.72919(10) 0.26299(7) 0.0234(3) Uani 1 1 d . . .
C9 C 0.16416(15) 0.69626(12) 0.24710(9) 0.0354(4) Uani 1 1 d . . .
H9 H 0.1315 0.6676 0.2767 0.043 Uiso 1 1 calc R . .
C10 C 0.11037(16) 0.70582(13) 0.18759(10) 0.0383(4) Uani 1 1 d . . .
H10 H 0.0417 0.6821 0.1755 0.046 Uiso 1 1 calc R . .
C11 C 0.15780(14) 0.75020(11) 0.14618(8) 0.0295(3) Uani 1 1 d . . .
H11 H 0.1222 0.7582 0.1053 0.035 Uiso 1 1 calc R . .
C12 C 0.25806(14) 0.78276(10) 0.16552(8) 0.0258(3) Uani 1 1 d . . .
H12 H 0.2899 0.8148 0.1374 0.031 Uiso 1 1 calc R . .
C13 C 0.49988(12) 0.72887(9) 0.39457(7) 0.0210(3) Uani 1 1 d . . .
H13A H 0.5570 0.7685 0.4083 0.025 Uiso 1 1 calc R . .
H13B H 0.5341 0.6831 0.3766 0.025 Uiso 1 1 calc R . .
C14 C 0.45222(12) 0.70033(9) 0.45015(7) 0.0204(2) Uani 1 1 d . . .
C15 C 0.43943(13) 0.75310(9) 0.49553(7) 0.0238(3) Uani 1 1 d . . .
H15 H 0.4688 0.8051 0.4937 0.029 Uiso 1 1 calc R . .
C16 C 0.38340(13) 0.73389(10) 0.54633(7) 0.0241(3) Uani 1 1 d . . .
C17 C 0.35885(12) 0.60175(9) 0.50386(7) 0.0208(2) Uani 1 1 d . . .
C18 C 0.31865(13) 0.52602(9) 0.51313(7) 0.0235(3) Uani 1 1 d . . .
H18 H 0.2786 0.5162 0.5458 0.028 Uiso 1 1 calc R . .
C19 C 0.33850(14) 0.46521(9) 0.47348(8) 0.0248(3) Uani 1 1 d . . .
C20 C 0.40017(14) 0.47995(9) 0.42580(7) 0.0243(3) Uani 1 1 d . . .
C21 C 0.43639(13) 0.55595(9) 0.41673(7) 0.0224(3) Uani 1 1 d . . .
H21 H 0.4761 0.5658 0.3839 0.027 Uiso 1 1 calc R . .
C22 C 0.41530(12) 0.61945(9) 0.45560(7) 0.0198(2) Uani 1 1 d . . .
C23 C 0.23739(18) 0.37182(11) 0.52313(10) 0.0369(4) Uani 1 1 d . . .
H23A H 0.1737 0.4064 0.5171 0.055 Uiso 1 1 calc GR . .
H23B H 0.2787 0.3815 0.5641 0.055 Uiso 1 1 calc GR . .
H23C H 0.2146 0.3159 0.5199 0.055 Uiso 1 1 calc GR . .
C24 C 0.48160(18) 0.42681(11) 0.34332(9) 0.0348(4) Uani 1 1 d . . .
H24A H 0.4436 0.4642 0.3132 0.052 Uiso 1 1 calc GR . .
H24B H 0.4910 0.3757 0.3231 0.052 Uiso 1 1 calc GR . .
H24C H 0.5524 0.4488 0.3600 0.052 Uiso 1 1 calc GR . .
O5 O 0.29692(17) 0.53164(14) 0.24810(10) 0.0679(6) Uani 1 1 d . . .
O6 O 0.35177(15) 0.58384(11) 0.16866(8) 0.0502(4) Uani 1 1 d . . .
O7 O 0.2222(3) 0.50331(18) 0.15441(15) 0.1099(11) Uani 1 1 d . . .
N4 N 0.28884(15) 0.53787(11) 0.19072(11) 0.0441(4) Uani 1 1 d . . .
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'
Hg Hg -2.3894 9.2266 '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'
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
O1W Hg1 N2 76.99(3) . .
O1W Hg1 N2 76.99(3) . 2_655
N1 Hg1 O1W 138.31(4) 2_655 .
N1 Hg1 O1W 138.31(4) . .
N1 Hg1 N1 83.38(7) 2_655 .
N1 Hg1 N2 69.62(4) . .
N1 Hg1 N2 133.18(5) 2_655 .
N1 Hg1 N2 69.62(4) 2_655 2_655
N1 Hg1 N2 133.18(5) . 2_655
N2 Hg1 N2 153.99(6) 2_655 .
N3 Hg1 O1W 78.50(3) . .
N3 Hg1 O1W 78.50(3) 2_655 .
N3 Hg1 N1 86.12(5) . 2_655
N3 Hg1 N1 111.44(5) . .
N3 Hg1 N1 86.12(5) 2_655 .
N3 Hg1 N1 111.44(5) 2_655 2_655
N3 Hg1 N2 104.28(4) . 2_655
N3 Hg1 N2 70.34(4) . .
N3 Hg1 N2 70.34(4) 2_655 2_655
N3 Hg1 N2 104.28(4) 2_655 .
N3 Hg1 N3 157.00(7) 2_655 .
C16 O1 C17 121.55(12) . .
C19 O3 C23 117.21(14) . .
C20 O4 C24 117.05(13) . .
Hg1 O1W H1W 124.5 . .
C1 N1 Hg1 116.39(11) . .
C1 N1 C5 119.83(15) . .
C5 N1 Hg1 123.76(12) . .
C6 N2 Hg1 101.84(9) . .
C6 N2 C13 113.06(12) . .
C7 N2 Hg1 106.35(9) . .
C7 N2 C6 111.35(13) . .
C7 N2 C13 111.56(12) . .
C13 N2 Hg1 112.10(9) . .
C8 N3 Hg1 116.51(10) . .
C8 N3 C12 118.91(14) . .
C12 N3 Hg1 123.51(11) . .
N1 C1 C2 120.68(16) . .
N1 C1 C6 116.39(14) . .
C2 C1 C6 122.85(15) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.33(18) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.75(18) . .
C4 C3 H3 120.1 . .
C3 C4 H4 121.0 . .
C3 C4 C5 118.09(18) . .
C5 C4 H4 121.0 . .
N1 C5 C4 122.30(19) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C1 112.10(13) . .
N2 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C1 C6 H6A 109.2 . .
C1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 H7A 108.6 . .
N2 C7 H7B 108.6 . .
N2 C7 C8 114.60(13) . .
H7A C7 H7B 107.6 . .
C8 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
N3 C8 C7 119.99(14) . .
N3 C8 C9 121.27(15) . .
C9 C8 C7 118.59(14) . .
C8 C9 H9 120.4 . .
C10 C9 C8 119.29(17) . .
C10 C9 H9 120.4 . .
C9 C10 H10 120.4 . .
C11 C10 C9 119.15(18) . .
C11 C10 H10 120.4 . .
C10 C11 H11 120.8 . .
C10 C11 C12 118.42(16) . .
C12 C11 H11 120.8 . .
N3 C12 C11 122.88(16) . .
N3 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N2 C13 H13A 108.8 . .
N2 C13 H13B 108.8 . .
N2 C13 C14 113.66(12) . .
H13A C13 H13B 107.7 . .
C14 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C15 C14 C13 119.25(13) . .
C15 C14 C22 118.41(14) . .
C22 C14 C13 122.28(13) . .
C14 C15 H15 118.4 . .
C14 C15 C16 123.11(14) . .
C16 C15 H15 118.4 . .
O1 C16 C15 116.57(13) . .
O2 C16 O1 117.73(14) . .
O2 C16 C15 125.68(15) . .
O1 C17 C18 115.39(13) . .
O1 C17 C22 121.75(13) . .
C22 C17 C18 122.86(14) . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.40(14) . .
C19 C18 H18 120.8 . .
O3 C19 C18 124.37(15) . .
O3 C19 C20 115.25(14) . .
C18 C19 C20 120.38(14) . .
O4 C20 C19 114.98(14) . .
O4 C20 C21 125.14(15) . .
C21 C20 C19 119.87(14) . .
C20 C21 H21 119.5 . .
C20 C21 C22 120.90(14) . .
C22 C21 H21 119.5 . .
C17 C22 C14 118.02(13) . .
C17 C22 C21 117.48(13) . .
C21 C22 C14 124.45(13) . .
O3 C23 H23A 109.5 . .
O3 C23 H23B 109.5 . .
O3 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O4 C24 H24A 109.5 . .
O4 C24 H24B 109.5 . .
O4 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O6 N4 O5 118.7(2) . .
O7 N4 O5 124.4(3) . .
O7 N4 O6 116.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1W 2.484(2) .
Hg1 N1 2.4090(14) 2_655
Hg1 N1 2.4091(14) .
Hg1 N2 2.5331(13) .
Hg1 N2 2.5331(13) 2_655
Hg1 N3 2.3826(14) 2_655
Hg1 N3 2.3827(14) .
O1 C16 1.373(2) .
O1 C17 1.3834(18) .
O2 C16 1.211(2) .
O3 C19 1.3611(19) .
O3 C23 1.427(2) .
O4 C20 1.3589(19) .
O4 C24 1.434(2) .
O1W H1W 0.8147 .
N1 C1 1.330(2) .
N1 C5 1.347(2) .
N2 C6 1.474(2) .
N2 C7 1.469(2) .
N2 C13 1.490(2) .
N3 C8 1.334(2) .
N3 C12 1.346(2) .
C1 C2 1.388(2) .
C1 C6 1.512(2) .
C2 H2 0.9500 .
C2 C3 1.385(3) .
C3 H3 0.9500 .
C3 C4 1.372(3) .
C4 H4 0.9500 .
C4 C5 1.379(3) .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.511(2) .
C8 C9 1.394(2) .
C9 H9 0.9500 .
C9 C10 1.386(3) .
C10 H10 0.9500 .
C10 C11 1.377(3) .
C11 H11 0.9500 .
C11 C12 1.378(3) .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.515(2) .
C14 C15 1.360(2) .
C14 C22 1.444(2) .
C15 H15 0.9500 .
C15 C16 1.441(2) .
C17 C18 1.393(2) .
C17 C22 1.392(2) .
C18 H18 0.9500 .
C18 C19 1.387(2) .
C19 C20 1.414(2) .
C20 C21 1.378(2) .
C21 H21 0.9500 .
C21 C22 1.414(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O5 N4 1.252(3) .
O6 N4 1.252(2) .
O7 N4 1.212(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O6 0.81 1.83 2.632(2) 166.1
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
Hg1 N1 C1 C2 177.31(13)
Hg1 N1 C1 C6 -5.81(18)
Hg1 N1 C5 C4 -178.26(15)
Hg1 N2 C6 C1 -52.27(13)
Hg1 N2 C7 C8 -35.98(15)
Hg1 N2 C13 C14 -174.36(9)
Hg1 N3 C8 C7 7.8(2)
Hg1 N3 C8 C9 -167.58(14)
Hg1 N3 C12 C11 164.94(13)
O1 C17 C18 C19 -177.70(14)
O1 C17 C22 C14 -1.1(2)
O1 C17 C22 C21 176.32(14)
O3 C19 C20 O4 -3.1(2)
O3 C19 C20 C21 177.66(15)
O4 C20 C21 C22 -177.41(15)
N1 C1 C2 C3 1.7(3)
N1 C1 C6 N2 43.07(19)
N2 C7 C8 N3 21.7(2)
N2 C7 C8 C9 -162.78(16)
N2 C13 C14 C15 -84.19(18)
N2 C13 C14 C22 93.07(17)
N3 C8 C9 C10 1.5(3)
C1 N1 C5 C4 0.1(3)
C1 C2 C3 C4 -1.2(3)
C2 C1 C6 N2 -140.12(16)
C2 C3 C4 C5 0.1(3)
C3 C4 C5 N1 0.4(3)
C5 N1 C1 C2 -1.2(3)
C5 N1 C1 C6 175.72(16)
C6 N2 C7 C8 74.15(17)
C6 N2 C13 C14 71.22(16)
C6 C1 C2 C3 -174.97(18)
C7 N2 C6 C1 -165.27(13)
C7 N2 C13 C14 -55.21(17)
C7 C8 C9 C10 -173.91(19)
C8 N3 C12 C11 -2.9(2)
C8 C9 C10 C11 -2.4(3)
C9 C10 C11 C12 0.7(3)
C10 C11 C12 N3 1.9(3)
C12 N3 C8 C7 176.44(15)
C12 N3 C8 C9 1.1(3)
C13 N2 C6 C1 68.19(16)
C13 N2 C7 C8 -158.49(13)
C13 C14 C15 C16 172.42(15)
C13 C14 C22 C17 -170.98(14)
C13 C14 C22 C21 11.8(2)
C14 C15 C16 O1 -1.7(2)
C14 C15 C16 O2 179.92(18)
C15 C14 C22 C17 6.3(2)
C15 C14 C22 C21 -170.94(15)
C16 O1 C17 C18 173.68(14)
C16 O1 C17 C22 -5.9(2)
C17 O1 C16 O2 -174.33(16)
C17 O1 C16 C15 7.2(2)
C17 C18 C19 O3 -179.52(16)
C17 C18 C19 C20 1.4(2)
C18 C17 C22 C14 179.35(15)
C18 C17 C22 C21 -3.2(2)
C18 C19 C20 O4 176.08(15)
C18 C19 C20 C21 -3.2(2)
C19 C20 C21 C22 1.7(2)
C20 C21 C22 C14 178.60(15)
C20 C21 C22 C17 1.3(2)
C22 C14 C15 C16 -4.9(2)
C22 C17 C18 C19 1.9(2)
C23 O3 C19 C18 3.1(3)
C23 O3 C19 C20 -177.77(16)
C24 O4 C20 C19 179.68(16)
C24 O4 C20 C21 -1.1(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338519
