#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:45:53 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704988.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_7704988
loop_
_publ_author_name
'Samie, Ali'
'Salimi, Alireza'
'Garrison, Jered C.'
_publ_section_title
;
 Coordination chemistry of mercury(ii) halide complexes: a combined
 experimental, theoretical and (ICSD & CSD) database study on the
 relationship between inorganic and organic units.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11859
_journal_page_last               11877
_journal_paper_doi               10.1039/d0dt01541e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 Br2 Hg N4 O4'
_chemical_formula_sum            'C30 H20 Br2 Hg N4 O4'
_chemical_formula_weight         860.91
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.723(3)
_cell_angle_beta                 91.422(3)
_cell_angle_gamma                97.034(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7210(3)
_cell_length_b                   12.9046(4)
_cell_length_c                   14.8624(5)
_cell_measurement_reflns_used    12024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      3.9460
_cell_volume                     1404.72(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2603
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.217
_diffrn_reflns_theta_min         3.111
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.528
_exptl_absorpt_correction_T_max  0.2441
_exptl_absorpt_correction_T_min  0.1455
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0384
_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)+(0.0593P)²+3.6434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5401
_reflns_number_total             5735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01541e2.cif
_cod_data_source_block           shelx8
_cod_depositor_comments
'Adding full bibliography for 7704983--7704993.cif.'
_cod_database_code               7704988
_shelx_shelxl_version_number     2018/3
_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_min   0.345
_shelx_estimated_absorpt_t_max   0.345
_exptl_absorpt_correction_t_ave  0.1986
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.71150(3) 0.75200(2) 0.53084(2) 0.03612(9) Uani 1 1 d . . . . .
Br2 Br 0.77535(8) 0.94340(5) 0.52990(4) 0.04269(15) Uani 1 1 d . . . . .
Br1 Br 0.78169(8) 0.57773(5) 0.54571(5) 0.05039(17) Uani 1 1 d . . . . .
N3 N 0.4241(6) 0.7667(4) 0.6027(3) 0.0353(9) Uani 1 1 d . . . . .
N4 N 0.1097(6) 0.7966(4) 0.6902(4) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.3367(7) 0.8485(4) 0.5998(4) 0.0344(10) Uani 1 1 d . . . . .
H29 H 0.382418 0.898994 0.568037 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2013(8) 0.7160(5) 0.6948(5) 0.0482(15) Uani 1 1 d . . . . .
C30 C 0.1784(7) 0.8612(4) 0.6429(4) 0.0340(10) Uani 1 1 d . . . . .
H30 H 0.118079 0.919280 0.637595 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3569(8) 0.7009(5) 0.6515(5) 0.0454(13) Uani 1 1 d . . . . .
H28 H 0.416903 0.642634 0.656711 0.054 Uiso 1 1 calc R U . . .
N2 N 0.4166(7) 0.6168(4) 0.1850(4) 0.0435(10) Uani 1 1 d . . . . .
N1 N 0.5642(6) 0.6874(4) 0.3692(3) 0.0380(9) Uani 1 1 d . . . . .
C14 C 0.4693(7) 0.5904(5) 0.3350(5) 0.0416(12) Uani 1 1 d . . . . .
H14 H 0.452689 0.543427 0.373748 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5175(7) 0.7137(4) 0.2194(4) 0.0382(11) Uani 1 1 d . . . . .
C13 C 0.5901(8) 0.7494(5) 0.3113(4) 0.0422(12) Uani 1 1 d . . . . .
H13 H 0.659146 0.818998 0.333295 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3933(8) 0.5556(5) 0.2437(5) 0.0427(12) Uani 1 1 d . . . . .
H15 H 0.322942 0.486452 0.222378 0.051 Uiso 1 1 calc R U . . .
O2A O 0.6432(5) 0.8792(3) 0.1985(3) 0.0401(8) Uani 1 1 d . . . . .
O1 O 0.4761(7) 0.7606(4) 0.0764(3) 0.0518(10) Uani 1 1 d . . . . .
C11 C 0.5405(8) 0.7837(5) 0.1545(4) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.8070(7) 0.9777(5) 0.1072(4) 0.0390(11) Uani 1 1 d . . . . .
H2 H 0.896525 0.932732 0.104347 0.047 Uiso 1 1 calc R U . . .
C1 C 0.6602(7) 0.9600(4) 0.1504(4) 0.0362(11) Uani 1 1 d . . . . .
C5 C 0.5438(7) 1.1108(4) 0.1159(4) 0.0355(10) Uani 1 1 d . . . . .
C4 C 0.6968(7) 1.1285(4) 0.0694(4) 0.0372(11) Uani 1 1 d . . . . .
H4 H 0.710130 1.185334 0.040279 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8264(7) 1.0640(5) 0.0660(4) 0.0391(11) Uani 1 1 d . . . . .
H3 H 0.930045 1.077412 0.035679 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5247(7) 1.0252(4) 0.1585(3) 0.0336(10) Uani 1 1 d . . . . .
C8 C 0.2475(8) 1.0789(6) 0.2155(4) 0.0476(14) Uani 1 1 d . . . . .
H8 H 0.146994 1.068339 0.249066 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4086(8) 1.1784(5) 0.1253(4) 0.0425(12) Uani 1 1 d . . . . .
H6 H 0.418896 1.236127 0.097076 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2651(8) 1.1625(6) 0.1736(5) 0.0504(15) Uani 1 1 d . . . . .
H7 H 0.176799 1.208746 0.178647 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3731(7) 1.0115(5) 0.2090(4) 0.0408(12) Uani 1 1 d . . . . .
H9 H 0.359315 0.954984 0.238427 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0476(8) 0.3365(5) 0.8300(5) 0.0436(12) Uani 1 1 d . U . . .
O3A O -0.0021(10) 0.6528(6) 0.7956(7) 0.0388(15) Uani 0.680(10) 1 d . U P A 1
O4A O 0.2565(7) 0.5868(5) 0.7760(4) 0.0388(15) Uani 0.680(10) 1 d . U P A 1
C16A C 0.2042(11) 0.5127(7) 0.8272(8) 0.0363(18) Uani 0.680(10) 1 d . U P A 1
C17A C 0.2633(13) 0.5368(8) 0.9195(9) 0.042(2) Uani 0.680(10) 1 d . U P A 1
H17A H 0.335547 0.603952 0.948576 0.050 Uiso 0.680(10) 1 calc R U P A 1
C18A C 0.217(3) 0.4620(13) 0.9728(10) 0.047(3) Uani 0.680(10) 1 d . U P A 1
H18A H 0.255621 0.478753 1.037255 0.057 Uiso 0.680(10) 1 calc R U P A 1
C19A C 0.1151(19) 0.3648(11) 0.9269(10) 0.052(3) Uani 0.680(10) 1 d . U P A 1
H19A H 0.087402 0.313397 0.960873 0.062 Uiso 0.680(10) 1 calc R U P A 1
C21A C -0.0549(16) 0.2392(9) 0.7830(10) 0.045(2) Uani 0.680(10) 1 d . U P A 1
H21A H -0.086214 0.187722 0.816335 0.054 Uiso 0.680(10) 1 calc R U P A 1
C22A C -0.1107(15) 0.2149(11) 0.6944(11) 0.057(3) Uani 0.680(10) 1 d . U P A 1
H22A H -0.181703 0.147467 0.664944 0.068 Uiso 0.680(10) 1 calc R U P A 1
C23A C -0.0646(19) 0.2897(13) 0.6433(10) 0.048(3) Uani 0.680(10) 1 d . U P A 1
H23A H -0.103106 0.270784 0.578707 0.058 Uiso 0.680(10) 1 calc R U P A 1
C24A C 0.0320(15) 0.3865(11) 0.6832(9) 0.039(2) Uani 0.680(10) 1 d . U P A 1
H24A H 0.057148 0.436497 0.647630 0.046 Uiso 0.680(10) 1 calc R U P A 1
C25A C 0.0976(13) 0.4148(13) 0.7795(9) 0.039(3) Uani 0.680(10) 1 d . U P A 1
C26A C 0.1366(11) 0.6506(7) 0.7623(7) 0.0378(18) Uani 0.680(10) 1 d . U P A 1
O3B O -0.035(2) 0.6330(14) 0.7645(12) 0.034(4) Uiso 0.320(10) 1 d . U P A 2
O4B O 0.1623(15) 0.5292(9) 0.6912(8) 0.035(3) Uani 0.320(10) 1 d . U P A 2
C16B C 0.081(2) 0.4360(17) 0.7142(16) 0.033(3) Uani 0.320(10) 1 d . U P A 2
C17B C -0.017(3) 0.355(2) 0.6421(18) 0.039(4) Uani 0.320(10) 1 d . U P A 2
H17B H -0.041766 0.366029 0.582784 0.046 Uiso 0.320(10) 1 calc R U P A 2
C18B C -0.079(4) 0.256(3) 0.6608(18) 0.045(6) Uani 0.320(10) 1 d . U P A 2
H18B H -0.136961 0.195744 0.611523 0.054 Uiso 0.320(10) 1 calc R U P A 2
C19B C -0.058(4) 0.246(2) 0.745(2) 0.050(6) Uani 0.320(10) 1 d . U P A 2
H19B H -0.109119 0.180055 0.756046 0.061 Uiso 0.320(10) 1 calc R U P A 2
C21B C 0.066(4) 0.320(3) 0.913(2) 0.055(5) Uani 0.320(10) 1 d . U P A 2
H21B H 0.014576 0.254514 0.923789 0.066 Uiso 0.320(10) 1 calc R U P A 2
C22B C 0.156(4) 0.397(2) 0.9800(19) 0.055(5) Uani 0.320(10) 1 d . U P A 2
H22B H 0.165821 0.390472 1.041769 0.065 Uiso 0.320(10) 1 calc R U P A 2
C23B C 0.239(5) 0.492(3) 0.960(2) 0.046(6) Uani 0.320(10) 1 d . U P A 2
H23B H 0.314870 0.543575 1.007547 0.055 Uiso 0.320(10) 1 calc R U P A 2
C24B C 0.214(3) 0.5110(18) 0.876(2) 0.036(4) Uani 0.320(10) 1 d . U P A 2
H24B H 0.263071 0.577445 0.865666 0.043 Uiso 0.320(10) 1 calc R U P A 2
C25B C 0.109(3) 0.425(2) 0.8025(19) 0.028(4) Uani 0.320(10) 1 d . U P A 2
C26B C 0.084(2) 0.6206(14) 0.7159(14) 0.031(3) Uiso 0.320(10) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Br1 Hg1 Br2 155.67(2) . . ?
Br1 Hg1 N3 102.70(11) . . ?
Br2 Hg1 N3 97.06(10) . . ?
Br1 Hg1 N1 99.35(11) . . ?
Br2 Hg1 N1 94.28(11) . . ?
N3 Hg1 N1 91.05(15) . . ?
C29 N3 C28 116.7(5) . . ?
C29 N3 Hg1 119.8(3) . . ?
C28 N3 Hg1 123.2(4) . . ?
C30 N4 C27 115.5(5) . . ?
N3 C29 C30 121.0(5) . . ?
N3 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
N4 C27 C28 122.5(5) . . ?
N4 C27 C26B 111.7(8) . . ?
C28 C27 C26B 121.5(8) . . ?
N4 C27 C26A 115.8(5) . . ?
C28 C27 C26A 121.2(6) . . ?
N4 C30 C29 122.9(5) . . ?
N4 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N3 C28 C27 121.2(5) . . ?
N3 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C15 N2 C12 116.2(5) . . ?
C14 N1 C13 117.3(5) . . ?
C14 N1 Hg1 123.1(4) . . ?
C13 N1 Hg1 119.4(4) . . ?
N1 C14 C15 121.7(5) . . ?
N1 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N2 C12 C13 122.0(5) . . ?
N2 C12 C11 116.3(5) . . ?
C13 C12 C11 121.6(5) . . ?
N1 C13 C12 121.0(6) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C15 C14 121.8(5) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C11 O2A C1 116.9(4) . . ?
O1 C11 O2A 124.5(5) . . ?
O1 C11 C12 125.4(6) . . ?
O2A C11 C12 110.0(5) . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C1 C10 123.0(5) . . ?
C2 C1 O2A 120.2(5) . . ?
C10 C1 O2A 116.5(5) . . ?
C4 C5 C10 119.4(5) . . ?
C4 C5 C6 122.6(5) . . ?
C10 C5 C6 117.9(5) . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C10 C5 117.6(5) . . ?
C1 C10 C9 123.6(5) . . ?
C5 C10 C9 118.8(5) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C9 C10 120.7(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C21B C20 C25B 129.1(19) . . ?
C21A C20 C25A 118.9(9) . . ?
C21A C20 C19A 124.4(9) . . ?
C25A C20 C19A 116.6(9) . . ?
C21B C20 C19B 120.7(18) . . ?
C25B C20 C19B 110.2(15) . . ?
C26A O4A C16A 116.5(6) . . ?
C17A C16A C25A 122.8(10) . . ?
C17A C16A O4A 119.2(9) . . ?
C25A C16A O4A 117.9(11) . . ?
C16A C17A C18A 120.7(11) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 117.4(12) . . ?
C19A C18A H18A 121.3 . . ?
C17A C18A H18A 121.3 . . ?
C18A C19A C20 123.7(12) . . ?
C18A C19A H19A 118.1 . . ?
C20 C19A H19A 118.1 . . ?
C22A C21A C20 123.0(12) . . ?
C22A C21A H21A 118.5 . . ?
C20 C21A H21A 118.5 . . ?
C21A C22A C23A 119.5(12) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 121.8(12) . . ?
C24A C23A H23A 119.1 . . ?
C22A C23A H23A 119.1 . . ?
C23A C24A C25A 120.0(12) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C16A C25A C24A 124.7(15) . . ?
C16A C25A C20 118.6(10) . . ?
C24A C25A C20 116.7(12) . . ?
O3A C26A O4A 124.4(8) . . ?
O3A C26A C27 124.6(7) . . ?
O4A C26A C27 111.0(6) . . ?
C26B O4B C16B 117.7(12) . . ?
C17B C16B C25B 123(2) . . ?
C17B C16B O4B 117(2) . . ?
C25B C16B O4B 120(2) . . ?
C16B C17B C18B 117(2) . . ?
C16B C17B H17B 121.4 . . ?
C18B C17B H17B 121.4 . . ?
C19B C18B C17B 120(3) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C20 124(2) . . ?
C18B C19B H19B 118.0 . . ?
C20 C19B H19B 118.0 . . ?
C20 C21B C22B 118(3) . . ?
C20 C21B H21B 121.0 . . ?
C22B C21B H21B 121.0 . . ?
C21B C22B C23B 119(3) . . ?
C21B C22B H22B 120.3 . . ?
C23B C22B H22B 120.3 . . ?
C24B C23B C22B 123(3) . . ?
C24B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C23B C24B C25B 117(3) . . ?
C23B C24B H24B 121.5 . . ?
C25B C24B H24B 121.5 . . ?
C16B C25B C20 125(2) . . ?
C16B C25B C24B 121(3) . . ?
C20 C25B C24B 114(2) . . ?
O3B C26B O4B 124.8(16) . . ?
O3B C26B C27 123.3(15) . . ?
O4B C26B C27 110.1(12) . . ?
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
Hg1 Br1 2.4450(6) . ?
Hg1 Br2 2.4630(6) . ?
Hg1 N3 2.491(4) . ?
Hg1 N1 2.498(5) . ?
N3 C29 1.331(7) . ?
N3 C28 1.335(8) . ?
N4 C30 1.311(7) . ?
N4 C27 1.343(8) . ?
C29 C30 1.399(7) . ?
C29 H29 0.9500 . ?
C27 C28 1.385(8) . ?
C27 C26B 1.548(17) . ?
C27 C26A 1.543(10) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
N2 C15 1.335(8) . ?
N2 C12 1.344(8) . ?
N1 C14 1.324(8) . ?
N1 C13 1.338(7) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C12 C13 1.388(8) . ?
C12 C11 1.500(8) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
O2A C11 1.358(7) . ?
O2A C1 1.419(6) . ?
O1 C11 1.192(7) . ?
C2 C1 1.344(8) . ?
C2 C3 1.411(8) . ?
C2 H2 0.9500 . ?
C1 C10 1.408(8) . ?
C5 C4 1.412(8) . ?
C5 C10 1.417(8) . ?
C5 C6 1.425(8) . ?
C4 C3 1.370(8) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C10 C9 1.426(8) . ?
C8 C9 1.367(9) . ?
C8 C7 1.387(10) . ?
C8 H8 0.9500 . ?
C6 C7 1.362(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C20 C21B 1.32(3) . ?
C20 C25B 1.36(3) . ?
C20 C21A 1.384(13) . ?
C20 C25A 1.446(19) . ?
C20 C19A 1.447(16) . ?
C20 C19B 1.58(4) . ?
O3A C26A 1.191(11) . ?
O4A C26A 1.361(10) . ?
O4A C16A 1.413(11) . ?
C16A C17A 1.369(14) . ?
C16A C25A 1.406(17) . ?
C17A C18A 1.435(16) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.38(2) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C21A C22A 1.31(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.41(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.339(18) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.434(17) . ?
C24A H24A 0.9500 . ?
O3B C26B 1.18(2) . ?
O4B C26B 1.350(19) . ?
O4B C16B 1.42(2) . ?
C16B C17B 1.39(3) . ?
C16B C25B 1.37(3) . ?
C17B C18B 1.42(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.30(4) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C21B C22B 1.30(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.42(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.35(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.46(4) . ?
C24B H24B 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N3 C29 C30 -2.6(8) . . . . ?
Hg1 N3 C29 C30 -177.4(4) . . . . ?
C30 N4 C27 C28 -0.8(10) . . . . ?
C30 N4 C27 C26B -157.9(10) . . . . ?
C30 N4 C27 C26A 171.1(6) . . . . ?
C27 N4 C30 C29 -0.2(9) . . . . ?
N3 C29 C30 N4 2.0(9) . . . . ?
C29 N3 C28 C27 1.6(9) . . . . ?
Hg1 N3 C28 C27 176.3(5) . . . . ?
N4 C27 C28 N3 0.1(11) . . . . ?
C26B C27 C28 N3 155.0(11) . . . . ?
C26A C27 C28 N3 -171.4(7) . . . . ?
C13 N1 C14 C15 -2.5(8) . . . . ?
Hg1 N1 C14 C15 -178.0(4) . . . . ?
C15 N2 C12 C13 -1.5(8) . . . . ?
C15 N2 C12 C11 -178.6(5) . . . . ?
C14 N1 C13 C12 1.0(8) . . . . ?
Hg1 N1 C13 C12 176.7(4) . . . . ?
N2 C12 C13 N1 1.0(9) . . . . ?
C11 C12 C13 N1 178.0(5) . . . . ?
C12 N2 C15 C14 0.0(8) . . . . ?
N1 C14 C15 N2 2.1(9) . . . . ?
C1 O2A C11 O1 6.1(8) . . . . ?
C1 O2A C11 C12 -172.6(4) . . . . ?
N2 C12 C11 O1 0.6(9) . . . . ?
C13 C12 C11 O1 -176.6(6) . . . . ?
N2 C12 C11 O2A 179.3(5) . . . . ?
C13 C12 C11 O2A 2.1(7) . . . . ?
C3 C2 C1 C10 -1.3(9) . . . . ?
C3 C2 C1 O2A -175.2(5) . . . . ?
C11 O2A C1 C2 -103.6(6) . . . . ?
C11 O2A C1 C10 82.1(6) . . . . ?
C10 C5 C4 C3 -0.5(8) . . . . ?
C6 C5 C4 C3 177.1(5) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C1 C10 C5 2.1(8) . . . . ?
O2A C1 C10 C5 176.3(5) . . . . ?
C2 C1 C10 C9 -176.1(5) . . . . ?
O2A C1 C10 C9 -2.0(8) . . . . ?
C4 C5 C10 C1 -1.2(8) . . . . ?
C6 C5 C10 C1 -178.9(5) . . . . ?
C4 C5 C10 C9 177.1(5) . . . . ?
C6 C5 C10 C9 -0.5(8) . . . . ?
C4 C5 C6 C7 -177.4(6) . . . . ?
C10 C5 C6 C7 0.2(9) . . . . ?
C5 C6 C7 C8 0.1(10) . . . . ?
C9 C8 C7 C6 0.0(10) . . . . ?
C7 C8 C9 C10 -0.4(9) . . . . ?
C1 C10 C9 C8 178.9(5) . . . . ?
C5 C10 C9 C8 0.7(8) . . . . ?
C26A O4A C16A C17A -102.8(10) . . . . ?
C26A O4A C16A C25A 79.3(8) . . . . ?
C25A C16A C17A C18A -0.3(17) . . . . ?
O4A C16A C17A C18A -178.1(11) . . . . ?
C16A C17A C18A C19A 1(2) . . . . ?
C17A C18A C19A C20 -2(2) . . . . ?
C21A C20 C19A C18A 179.9(14) . . . . ?
C25A C20 C19A C18A 2.2(18) . . . . ?
C25A C20 C21A C22A -0.7(15) . . . . ?
C19A C20 C21A C22A -178.4(11) . . . . ?
C20 C21A C22A C23A 0.6(19) . . . . ?
C21A C22A C23A C24A -2(2) . . . . ?
C22A C23A C24A C25A 2.6(17) . . . . ?
C17A C16A C25A C24A 179.6(9) . . . . ?
O4A C16A C25A C24A -2.6(10) . . . . ?
C17A C16A C25A C20 0.2(10) . . . . ?
O4A C16A C25A C20 178.0(7) . . . . ?
C23A C24A C25A C16A 178.0(9) . . . . ?
C23A C24A C25A C20 -2.6(12) . . . . ?
C21A C20 C25A C16A -178.9(8) . . . . ?
C19A C20 C25A C16A -1.1(10) . . . . ?
C21A C20 C25A C24A 1.6(10) . . . . ?
C19A C20 C25A C24A 179.5(9) . . . . ?
C16A O4A C26A O3A 5.2(14) . . . . ?
C16A O4A C26A C27 -172.5(7) . . . . ?
N4 C27 C26A O3A 14.6(13) . . . . ?
C28 C27 C26A O3A -173.4(9) . . . . ?
N4 C27 C26A O4A -167.8(7) . . . . ?
C28 C27 C26A O4A 4.2(11) . . . . ?
C26B O4B C16B C17B 101(2) . . . . ?
C26B O4B C16B C25B -82.8(17) . . . . ?
C25B C16B C17B C18B -5(3) . . . . ?
O4B C16B C17B C18B 172(2) . . . . ?
C16B C17B C18B C19B 6(4) . . . . ?
C17B C18B C19B C20 -5(5) . . . . ?
C21B C20 C19B C18B -179(3) . . . . ?
C25B C20 C19B C18B 1(3) . . . . ?
C25B C20 C21B C22B -1(3) . . . . ?
C19B C20 C21B C22B 179(2) . . . . ?
C20 C21B C22B C23B -4(4) . . . . ?
C21B C22B C23B C24B 7(5) . . . . ?
C22B C23B C24B C25B -5(4) . . . . ?
C17B C16B C25B C20 1.2(17) . . . . ?
O4B C16B C25B C20 -175.1(13) . . . . ?
C17B C16B C25B C24B 179.2(18) . . . . ?
O4B C16B C25B C24B 2.9(15) . . . . ?
C21B C20 C25B C16B -179.0(17) . . . . ?
C19B C20 C25B C16B 0.7(14) . . . . ?
C21B C20 C25B C24B 3(2) . . . . ?
C19B C20 C25B C24B -177.5(15) . . . . ?
C23B C24B C25B C16B -178(2) . . . . ?
C23B C24B C25B C20 1(3) . . . . ?
C16B O4B C26B O3B 9(3) . . . . ?
C16B O4B C26B C27 174.0(15) . . . . ?
N4 C27 C26B O3B -34(2) . . . . ?
C28 C27 C26B O3B 168.5(16) . . . . ?
N4 C27 C26B O4B 160.7(12) . . . . ?
C28 C27 C26B O4B 3(2) . . . . ?
