#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208286.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_7208286
loop_
_publ_author_name
'Liu, Qing-Xiang'
'Wang, Hong'
'Zhao, Xiao-Jun'
'Yao, Zhao-Quan'
'Wang, Zhi-Qiang'
'Chen, Ai-Hui'
'Wang, Xiu-Guang'
_publ_section_title
;
 N-Heterocyclic carbene silver(i), palladium(ii) and mercury(ii)
 complexes: synthesis, structural studies and catalytic activity
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5330
_journal_paper_doi               10.1039/c2ce25365h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H38.5 Br4 Hg2 N7.5'
_chemical_formula_weight         1345.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9630(11)
_cell_length_b                   15.4870(10)
_cell_length_c                   34.670(2)
_cell_measurement_reflns_used    6524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.38
_cell_volume                     8451.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21420
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    11.079
_exptl_absorpt_correction_T_max  0.087
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+64.5414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5797
_reflns_number_total             7465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25365h.txt
_cod_data_source_block           090319a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        8451.0(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C40 H38.50 Br4 Hg2 N7.50'
_cod_database_code               7208286
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.840456(17) 0.366756(17) 0.624824(7) 0.02877(9) Uani 1 1 d .
Hg2 Hg 0.62764(2) 0.13705(2) 0.649612(9) 0.04506(10) Uani 1 1 d .
Br1 Br 0.66481(5) 0.29276(5) 0.61809(2) 0.0456(2) Uani 1 1 d .
Br2 Br 0.59053(6) 0.17778(7) 0.71651(2) 0.0605(3) Uani 1 1 d .
Br3 Br 0.48777(6) 0.08896(7) 0.60460(2) 0.0652(3) Uani 1 1 d .
Br4 Br 0.74663(8) 0.02800(8) 0.64577(3) 0.0867(4) Uani 1 1 d .
N1 N 0.8868(4) 0.3484(4) 0.55129(18) 0.0396(15) Uani 1 1 d .
N2 N 0.8885(4) 0.1906(3) 0.59604(15) 0.0295(13) Uani 1 1 d .
N3 N 0.9548(4) 0.2075(4) 0.65567(14) 0.0292(13) Uani 1 1 d .
N4 N 0.8130(3) 0.5507(3) 0.65514(15) 0.0271(12) Uani 1 1 d .
N5 N 0.7419(4) 0.5324(3) 0.59642(15) 0.0281(13) Uani 1 1 d .
N6 N 0.7262(4) 0.4804(4) 0.49217(17) 0.0460(17) Uani 1 1 d .
C1 C 0.8838(5) 0.2516(5) 0.4979(2) 0.0448(19) Uani 1 1 d .
H1 H 0.8702 0.1972 0.4873 0.054 Uiso 1 1 calc R
C2 C 0.9197(6) 0.3128(6) 0.4772(2) 0.058(2) Uani 1 1 d .
H2 H 0.9301 0.3010 0.4522 0.069 Uiso 1 1 calc R
C3 C 0.9399(6) 0.3911(6) 0.4940(3) 0.059(2) Uani 1 1 d .
H3 H 0.9645 0.4336 0.4805 0.071 Uiso 1 1 calc R
C4 C 0.9236(6) 0.4065(6) 0.5310(2) 0.054(2) Uani 1 1 d .
H4 H 0.9388 0.4598 0.5424 0.065 Uiso 1 1 calc R
C5 C 0.8684(4) 0.2722(4) 0.53476(18) 0.0309(16) Uani 1 1 d .
C6 C 0.8310(4) 0.2074(4) 0.55918(18) 0.0312(16) Uani 1 1 d .
H6A H 0.7772 0.2289 0.5648 0.037 Uiso 1 1 calc R
H6B H 0.8201 0.1539 0.5447 0.037 Uiso 1 1 calc R
C7 C 0.9421(4) 0.1197(4) 0.6041(2) 0.0312(16) Uani 1 1 d .
C8 C 0.9570(5) 0.0498(5) 0.5813(2) 0.0364(17) Uani 1 1 d .
H8 H 0.9289 0.0431 0.5557 0.044 Uiso 1 1 calc R
C9 C 1.0160(5) -0.0093(5) 0.5987(2) 0.0417(19) Uani 1 1 d .
H9 H 1.0292 -0.0567 0.5844 0.050 Uiso 1 1 calc R
C10 C 1.0568(5) 0.0007(5) 0.6376(2) 0.046(2) Uani 1 1 d .
H10 H 1.0948 -0.0415 0.6486 0.055 Uiso 1 1 calc R
C11 C 1.0422(5) 0.0709(5) 0.6600(2) 0.0390(18) Uani 1 1 d .
H11 H 1.0698 0.0777 0.6856 0.047 Uiso 1 1 calc R
C12 C 0.9833(4) 0.1312(4) 0.64176(19) 0.0291(15) Uani 1 1 d .
C13 C 0.8978(4) 0.2438(4) 0.62715(18) 0.0289(15) Uani 1 1 d .
C14 C 0.9846(5) 0.2388(5) 0.69581(19) 0.0349(17) Uani 1 1 d .
H14A H 1.0406 0.2642 0.6971 0.042 Uiso 1 1 calc R
H14B H 0.9897 0.1901 0.7137 0.042 Uiso 1 1 calc R
C15 C 0.9261(4) 0.3041(4) 0.70851(17) 0.0279(15) Uani 1 1 d .
C16 C 0.9387(4) 0.3923(5) 0.70184(17) 0.0292(15) Uani 1 1 d .
C17 C 0.8751(4) 0.4505(4) 0.70687(17) 0.0306(16) Uani 1 1 d .
C18 C 0.8046(5) 0.4232(4) 0.72326(18) 0.0329(16) Uani 1 1 d .
C19 C 0.7970(5) 0.3363(5) 0.73157(19) 0.0346(16) Uani 1 1 d .
H19 H 0.7515 0.3182 0.7432 0.041 Uiso 1 1 calc R
C20 C 0.8549(4) 0.2758(4) 0.72317(18) 0.0305(16) Uani 1 1 d .
C21 C 0.8378(5) 0.1815(5) 0.7293(2) 0.048(2) Uani 1 1 d .
H21A H 0.7845 0.1754 0.7384 0.072 Uiso 1 1 calc R
H21B H 0.8825 0.1579 0.7483 0.072 Uiso 1 1 calc R
H21C H 0.8353 0.1511 0.7050 0.072 Uiso 1 1 calc R
C22 C 1.0191(5) 0.4219(5) 0.6883(2) 0.0423(19) Uani 1 1 d .
H22A H 1.0100 0.4244 0.6603 0.063 Uiso 1 1 calc R
H22B H 1.0641 0.3820 0.6973 0.063 Uiso 1 1 calc R
H22C H 1.0344 0.4782 0.6988 0.063 Uiso 1 1 calc R
C23 C 0.7366(5) 0.4847(5) 0.7316(2) 0.050(2) Uani 1 1 d .
H23A H 0.6929 0.4531 0.7414 0.074 Uiso 1 1 calc R
H23B H 0.7126 0.5140 0.7079 0.074 Uiso 1 1 calc R
H23C H 0.7611 0.5263 0.7507 0.074 Uiso 1 1 calc R
C24 C 0.8753(5) 0.5416(4) 0.69169(19) 0.0345(17) Uani 1 1 d .
H24A H 0.8611 0.5813 0.7113 0.041 Uiso 1 1 calc R
H24B H 0.9316 0.5560 0.6867 0.041 Uiso 1 1 calc R
C25 C 0.7975(4) 0.4943(4) 0.62545(18) 0.0262(14) Uani 1 1 d .
C26 C 0.7667(5) 0.6268(4) 0.6458(2) 0.0333(16) Uani 1 1 d .
C27 C 0.7593(5) 0.7012(5) 0.6666(2) 0.047(2) Uani 1 1 d .
H27 H 0.7907 0.7100 0.6914 0.056 Uiso 1 1 calc R
C28 C 0.7024(6) 0.7623(5) 0.6486(3) 0.055(2) Uani 1 1 d .
H28 H 0.6960 0.8138 0.6615 0.066 Uiso 1 1 calc R
C29 C 0.6550(6) 0.7492(5) 0.6119(3) 0.052(2) Uani 1 1 d .
H29 H 0.6159 0.7910 0.6015 0.062 Uiso 1 1 calc R
C30 C 0.6640(5) 0.6751(5) 0.5902(2) 0.0447(19) Uani 1 1 d .
H30 H 0.6342 0.6674 0.5650 0.054 Uiso 1 1 calc R
C31 C 0.7199(4) 0.6138(4) 0.6084(2) 0.0307(16) Uani 1 1 d .
C32 C 0.7086(4) 0.4944(5) 0.55902(18) 0.0324(16) Uani 1 1 d .
H32A H 0.6479 0.5054 0.5533 0.039 Uiso 1 1 calc R
H32B H 0.7165 0.4324 0.5610 0.039 Uiso 1 1 calc R
C33 C 0.7485(5) 0.5270(5) 0.52495(19) 0.0358(17) Uani 1 1 d .
C34 C 0.8008(5) 0.5976(5) 0.5273(2) 0.0421(18) Uani 1 1 d .
H34 H 0.8141 0.6286 0.5505 0.051 Uiso 1 1 calc R
C35 C 0.8337(6) 0.6222(6) 0.4938(3) 0.060(2) Uani 1 1 d .
H35 H 0.8697 0.6695 0.4944 0.072 Uiso 1 1 calc R
C36 C 0.8117(6) 0.5752(7) 0.4606(2) 0.067(3) Uani 1 1 d .
H36 H 0.8321 0.5900 0.4379 0.081 Uiso 1 1 calc R
C37 C 0.7594(6) 0.5059(6) 0.4611(2) 0.064(3) Uani 1 1 d .
H37 H 0.7457 0.4740 0.4382 0.077 Uiso 1 1 calc R
N7 N 0.9176(12) 0.8463(12) 0.5177(5) 0.162(8) Uani 1 1 d .
C38 C 0.9021(10) 0.8285(11) 0.5490(7) 0.115(7) Uani 1 1 d .
C39 C 0.8866(13) 0.8123(11) 0.5870(8) 0.170(9) Uani 1 1 d .
H39A H 0.9355 0.7852 0.6020 0.255 Uiso 1 1 calc R
H39B H 0.8383 0.7748 0.5858 0.255 Uiso 1 1 calc R
H39C H 0.8754 0.8658 0.5991 0.255 Uiso 1 1 calc R
N8 N 0.0000 1.0175(11) 0.7500 0.094(4) Uani 1 2 d S
C40 C 0.0227(16) 0.9565(15) 0.7654(7) 0.079(7) Uani 0.50 1 d P
C41 C 0.057(2) 0.8767(17) 0.7899(10) 0.132(12) Uani 0.50 1 d P
H41A H 0.1085 0.8924 0.8074 0.198 Uiso 0.50 1 calc PR
H41B H 0.0699 0.8315 0.7728 0.198 Uiso 0.50 1 calc PR
H41C H 0.0157 0.8569 0.8049 0.198 Uiso 0.50 1 calc PR
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'
Br Br -0.2901 2.4595 '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'
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
C25 Hg1 C13 173.3(3) . .
C25 Hg1 Br1 93.30(18) . .
C13 Hg1 Br1 93.01(19) . .
Br4 Hg2 Br2 119.60(4) . .
Br4 Hg2 Br3 110.40(4) . .
Br2 Hg2 Br3 107.88(3) . .
Br4 Hg2 Br1 110.25(4) . .
Br2 Hg2 Br1 103.94(3) . .
Br3 Hg2 Br1 103.43(3) . .
Hg2 Br1 Hg1 124.33(3) . .
C5 N1 C4 117.2(7) . .
C13 N2 C7 109.9(5) . .
C13 N2 C6 124.0(5) . .
C7 N2 C6 126.1(5) . .
C13 N3 C12 108.7(5) . .
C13 N3 C14 128.8(5) . .
C12 N3 C14 122.4(5) . .
C25 N4 C26 110.4(5) . .
C25 N4 C24 127.3(5) . .
C26 N4 C24 122.1(5) . .
C25 N5 C31 109.8(5) . .
C25 N5 C32 125.8(6) . .
C31 N5 C32 124.4(6) . .
C37 N6 C33 116.0(7) . .
C2 C1 C5 118.7(8) . .
C2 C1 H1 120.7 . .
C5 C1 H1 120.7 . .
C3 C2 C1 118.9(8) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.0(8) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
N1 C4 C3 123.0(8) . .
N1 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
N1 C5 C1 123.2(7) . .
N1 C5 C6 115.7(6) . .
C1 C5 C6 121.2(6) . .
N2 C6 C5 111.0(6) . .
N2 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
N2 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 122.9(6) . .
C12 C7 N2 105.7(6) . .
C8 C7 N2 131.4(6) . .
C9 C8 C7 116.1(7) . .
C9 C8 H8 122.0 . .
C7 C8 H8 122.0 . .
C8 C9 C10 121.3(7) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C11 C10 C9 122.2(7) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 115.9(7) . .
C10 C11 H11 122.1 . .
C12 C11 H11 122.1 . .
C7 C12 N3 108.0(6) . .
C7 C12 C11 121.5(6) . .
N3 C12 C11 130.5(6) . .
N2 C13 N3 107.7(6) . .
N2 C13 Hg1 122.2(4) . .
N3 C13 Hg1 129.8(5) . .
N3 C14 C15 112.4(5) . .
N3 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
N3 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
C20 C15 C16 120.9(6) . .
C20 C15 C14 118.9(6) . .
C16 C15 C14 119.8(6) . .
C17 C16 C15 118.8(6) . .
C17 C16 C22 121.3(7) . .
C15 C16 C22 119.9(6) . .
C16 C17 C18 120.4(6) . .
C16 C17 C24 121.3(6) . .
C18 C17 C24 118.1(6) . .
C19 C18 C17 118.7(7) . .
C19 C18 C23 118.9(7) . .
C17 C18 C23 122.4(7) . .
C20 C19 C18 122.0(7) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C15 118.7(6) . .
C19 C20 C21 119.0(7) . .
C15 C20 C21 122.4(7) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C16 C22 H22A 109.5 . .
C16 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C16 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 C17 110.4(5) . .
N4 C24 H24A 109.6 . .
C17 C24 H24A 109.6 . .
N4 C24 H24B 109.6 . .
C17 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
N4 C25 N5 107.5(5) . .
N4 C25 Hg1 127.1(5) . .
N5 C25 Hg1 125.2(4) . .
C27 C26 C31 121.8(7) . .
C27 C26 N4 132.3(7) . .
C31 C26 N4 105.9(6) . .
C26 C27 C28 116.3(8) . .
C26 C27 H27 121.8 . .
C28 C27 H27 121.8 . .
C29 C28 C27 122.1(8) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C30 122.0(8) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C31 C30 C29 115.8(7) . .
C31 C30 H30 122.1 . .
C29 C30 H30 122.1 . .
C30 C31 N5 131.5(7) . .
C30 C31 C26 122.0(7) . .
N5 C31 C26 106.5(6) . .
N5 C32 C33 115.1(6) . .
N5 C32 H32A 108.5 . .
C33 C32 H32A 108.5 . .
N5 C32 H32B 108.5 . .
C33 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
N6 C33 C34 123.5(7) . .
N6 C33 C32 113.1(6) . .
C34 C33 C32 123.4(6) . .
C33 C34 C35 118.4(7) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
C36 C35 C34 118.5(8) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C35 C36 C37 118.8(8) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
N6 C37 C36 124.8(8) . .
N6 C37 H37 117.6 . .
C36 C37 H37 117.6 . .
N7 C38 C39 176(2) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C40 N8 C40 64(3) 2_556 .
N8 C40 C40 57.9(13) . 2_556
N8 C40 C41 175(2) . .
C40 C40 C41 127.1(15) 2_556 .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C25 2.093(6) .
Hg1 C13 2.108(7) .
Hg1 Br1 3.0018(9) .
Hg2 Br4 2.5617(12) .
Hg2 Br2 2.5666(9) .
Hg2 Br3 2.6102(9) .
Hg2 Br1 2.7527(8) .
N1 C5 1.324(9) .
N1 C4 1.338(10) .
N2 C13 1.346(8) .
N2 C7 1.392(8) .
N2 C6 1.467(8) .
N3 C13 1.349(8) .
N3 C12 1.383(8) .
N3 C14 1.475(8) .
N4 C25 1.341(8) .
N4 C26 1.400(8) .
N4 C24 1.482(8) .
N5 C25 1.361(8) .
N5 C31 1.391(8) .
N5 C32 1.442(8) .
N6 C37 1.336(10) .
N6 C33 1.344(9) .
C1 C2 1.371(12) .
C1 C5 1.377(10) .
C1 H1 0.9300 .
C2 C3 1.360(13) .
C2 H2 0.9300 .
C3 C4 1.371(12) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.500(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.372(9) .
C7 C8 1.385(10) .
C8 C9 1.378(10) .
C8 H8 0.9300 .
C9 C10 1.405(11) .
C9 H9 0.9300 .
C10 C11 1.378(10) .
C10 H10 0.9300 .
C11 C12 1.398(9) .
C11 H11 0.9300 .
C14 C15 1.493(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.391(10) .
C15 C16 1.406(10) .
C16 C17 1.389(10) .
C16 C22 1.510(10) .
C17 C18 1.408(10) .
C17 C24 1.506(10) .
C18 C19 1.385(10) .
C18 C23 1.509(10) .
C19 C20 1.381(10) .
C19 H19 0.9300 .
C20 C21 1.507(10) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C27 1.374(10) .
C26 C31 1.399(10) .
C27 C28 1.387(11) .
C27 H27 0.9300 .
C28 C29 1.380(12) .
C28 H28 0.9300 .
C29 C30 1.393(12) .
C29 H29 0.9300 .
C30 C31 1.381(10) .
C30 H30 0.9300 .
C32 C33 1.519(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.370(10) .
C34 C35 1.403(11) .
C34 H34 0.9300 .
C35 C36 1.358(12) .
C35 H35 0.9300 .
C36 C37 1.362(12) .
C36 H36 0.9300 .
C37 H37 0.9300 .
N7 C38 1.18(3) .
C38 C39 1.40(2) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
N8 C40 1.12(2) 2_556
N8 C40 1.12(2) .
C40 C40 1.19(5) 2_556
C40 C41 1.55(4) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
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
Br4 Hg2 Br1 Hg1 -35.53(5) .
Br2 Hg2 Br1 Hg1 93.82(4) .
Br3 Hg2 Br1 Hg1 -153.56(4) .
C25 Hg1 Br1 Hg2 -147.80(17) .
C13 Hg1 Br1 Hg2 29.92(17) .
C5 C1 C2 C3 1.0(13) .
C1 C2 C3 C4 -0.2(14) .
C5 N1 C4 C3 2.1(13) .
C2 C3 C4 N1 -1.4(15) .
C4 N1 C5 C1 -1.3(11) .
C4 N1 C5 C6 177.3(7) .
C2 C1 C5 N1 -0.2(12) .
C2 C1 C5 C6 -178.7(7) .
C13 N2 C6 C5 78.1(8) .
C7 N2 C6 C5 -100.7(7) .
N1 C5 C6 N2 -58.8(8) .
C1 C5 C6 N2 119.9(7) .
C13 N2 C7 C12 1.1(8) .
C6 N2 C7 C12 -179.9(6) .
C13 N2 C7 C8 -177.8(8) .
C6 N2 C7 C8 1.1(12) .
C12 C7 C8 C9 0.4(11) .
N2 C7 C8 C9 179.3(7) .
C7 C8 C9 C10 1.4(11) .
C8 C9 C10 C11 -2.1(13) .
C9 C10 C11 C12 0.9(12) .
C8 C7 C12 N3 178.9(7) .
N2 C7 C12 N3 -0.1(7) .
C8 C7 C12 C11 -1.7(11) .
N2 C7 C12 C11 179.3(6) .
C13 N3 C12 C7 -0.9(8) .
C14 N3 C12 C7 178.5(6) .
C13 N3 C12 C11 179.8(7) .
C14 N3 C12 C11 -0.8(12) .
C10 C11 C12 C7 0.9(11) .
C10 C11 C12 N3 -179.8(7) .
C7 N2 C13 N3 -1.7(8) .
C6 N2 C13 N3 179.3(6) .
C7 N2 C13 Hg1 171.9(5) .
C6 N2 C13 Hg1 -7.2(9) .
C12 N3 C13 N2 1.6(8) .
C14 N3 C13 N2 -177.8(7) .
C12 N3 C13 Hg1 -171.3(5) .
C14 N3 C13 Hg1 9.4(11) .
C25 Hg1 C13 N2 -130.7(19) .
Br1 Hg1 C13 N2 69.1(6) .
C25 Hg1 C13 N3 41(2) .
Br1 Hg1 C13 N3 -118.9(6) .
C13 N3 C14 C15 18.4(10) .
C12 N3 C14 C15 -160.8(6) .
N3 C14 C15 C20 83.1(7) .
N3 C14 C15 C16 -90.5(7) .
C20 C15 C16 C17 -5.6(9) .
C14 C15 C16 C17 167.8(5) .
C20 C15 C16 C22 176.2(6) .
C14 C15 C16 C22 -10.5(9) .
C15 C16 C17 C18 8.3(9) .
C22 C16 C17 C18 -173.5(6) .
C15 C16 C17 C24 -166.0(6) .
C22 C16 C17 C24 12.3(9) .
C16 C17 C18 C19 -4.6(9) .
C24 C17 C18 C19 169.8(6) .
C16 C17 C18 C23 176.3(6) .
C24 C17 C18 C23 -9.3(9) .
C17 C18 C19 C20 -2.0(10) .
C23 C18 C19 C20 177.2(6) .
C18 C19 C20 C15 4.7(10) .
C18 C19 C20 C21 -173.9(6) .
C16 C15 C20 C19 -0.8(9) .
C14 C15 C20 C19 -174.2(6) .
C16 C15 C20 C21 177.7(6) .
C14 C15 C20 C21 4.2(9) .
C25 N4 C24 C17 -40.9(9) .
C26 N4 C24 C17 145.3(6) .
C16 C17 C24 N4 102.6(7) .
C18 C17 C24 N4 -71.8(7) .
C26 N4 C25 N5 0.4(7) .
C24 N4 C25 N5 -174.0(6) .
C26 N4 C25 Hg1 -174.3(5) .
C24 N4 C25 Hg1 11.3(10) .
C31 N5 C25 N4 -1.6(7) .
C32 N5 C25 N4 179.6(6) .
C31 N5 C25 Hg1 173.2(5) .
C32 N5 C25 Hg1 -5.6(9) .
C13 Hg1 C25 N4 -46(2) .
Br1 Hg1 C25 N4 114.0(6) .
C13 Hg1 C25 N5 140.1(19) .
Br1 Hg1 C25 N5 -59.8(5) .
C25 N4 C26 C27 177.9(8) .
C24 N4 C26 C27 -7.4(12) .
C25 N4 C26 C31 0.9(8) .
C24 N4 C26 C31 175.7(6) .
C31 C26 C27 C28 0.5(12) .
N4 C26 C27 C28 -176.0(8) .
C26 C27 C28 C29 0.7(13) .
C27 C28 C29 C30 -2.7(14) .
C28 C29 C30 C31 3.3(12) .
C29 C30 C31 N5 177.2(7) .
C29 C30 C31 C26 -2.1(11) .
C25 N5 C31 C30 -177.2(7) .
C32 N5 C31 C30 1.5(12) .
C25 N5 C31 C26 2.2(8) .
C32 N5 C31 C26 -179.0(6) .
C27 C26 C31 C30 0.3(11) .
N4 C26 C31 C30 177.6(7) .
C27 C26 C31 N5 -179.2(7) .
N4 C26 C31 N5 -1.8(7) .
C25 N5 C32 C33 -103.0(8) .
C31 N5 C32 C33 78.5(8) .
C37 N6 C33 C34 1.1(12) .
C37 N6 C33 C32 -179.9(7) .
N5 C32 C33 N6 169.6(6) .
N5 C32 C33 C34 -11.4(10) .
N6 C33 C34 C35 -0.8(12) .
C32 C33 C34 C35 -179.7(7) .
C33 C34 C35 C36 0.5(13) .
C34 C35 C36 C37 -0.5(15) .
C33 N6 C37 C36 -1.1(15) .
C35 C36 C37 N6 0.9(17) .
C40 N8 C40 C41 -173(31) 2_556
