#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501564.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_4501564
loop_
_publ_author_name
'Yang, Jin'
'Wu, Biao'
'Zhuge, Fuyu'
'Liang, Jianjun'
'Jia, Chuandong'
'Wang, Yao-Yu'
'Tang, Ning'
'Yang, Xiao-Juan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Coordination Networks from Zero-Dimensional Metallomacrocycle,
 One-Dimensional Chain to Two-Dimensional Sheet Based on a Ditopic
 Diiminopyridine Ligand and Group 12 Metals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2331
_journal_paper_doi               10.1021/cg100093n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C91 H106 Br4 Cl2 Hg2 N12'
_chemical_formula_weight         2159.60
_chemical_name_systematic
; 
 ? 
;
_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                107.41(3)
_cell_angle_beta                 91.73(3)
_cell_angle_gamma                105.227(19)
_cell_formula_units_Z            1
_cell_length_a                   9.253(13)
_cell_length_b                   15.35(2)
_cell_length_c                   20.68(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2685(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.437
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                5113
_reflns_number_total             10688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100093n_si_002.cif
_cod_data_source_block           HgBr2L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2684(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501564
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
Hg1 Hg -0.54657(4) 0.34949(3) 1.197331(18) 0.06832(17) Uani 1 1 d .
Br1 Br -0.67929(13) 0.47254(9) 1.18734(5) 0.0920(4) Uani 1 1 d .
Br2 Br -0.5620(3) 0.17574(9) 1.17501(8) 0.1639(8) Uani 1 1 d .
N1 N -0.2994(8) 0.4110(5) 1.1582(3) 0.064(2) Uani 1 1 d .
N2 N 0.0629(6) 0.2104(4) 0.8101(3) 0.0434(15) Uani 1 1 d .
N3 N 0.2198(6) 0.0322(4) 0.6980(3) 0.0424(15) Uani 1 1 d .
N4 N 0.4055(7) -0.0894(4) 0.5601(3) 0.0507(16) Uani 1 1 d .
N5 N 0.5599(8) -0.5699(5) 0.3189(3) 0.0634(19) Uani 1 1 d .
C1 C -0.2092(10) 0.4998(7) 1.1944(4) 0.070(3) Uani 1 1 d .
H1A H -0.2373 0.5331 1.2351 0.084 Uiso 1 1 calc R
C2 C -0.0724(10) 0.5433(6) 1.1712(4) 0.072(3) Uani 1 1 d .
H2A H -0.0115 0.6036 1.1965 0.086 Uiso 1 1 calc R
C3 C -0.0329(9) 0.4908(6) 1.1079(4) 0.061(2) Uani 1 1 d .
H3A H 0.0543 0.5179 1.0914 0.074 Uiso 1 1 calc R
C4 C -0.1249(8) 0.3975(6) 1.0695(4) 0.047(2) Uani 1 1 d .
C5 C -0.2569(9) 0.3605(6) 1.0984(4) 0.053(2) Uani 1 1 d .
H5A H -0.3172 0.2991 1.0755 0.064 Uiso 1 1 calc R
C6 C -0.0809(8) 0.3402(5) 1.0028(4) 0.0458(19) Uani 1 1 d .
C7 C 0.0706(8) 0.3385(6) 0.9971(4) 0.051(2) Uani 1 1 d .
H7A H 0.1413 0.3705 1.0355 0.061 Uiso 1 1 calc R
C8 C 0.1192(8) 0.2911(6) 0.9364(4) 0.050(2) Uani 1 1 d .
C9 C 0.0114(8) 0.2421(5) 0.8769(3) 0.0425(18) Uani 1 1 d .
C10 C -0.1458(8) 0.2403(6) 0.8794(4) 0.053(2) Uani 1 1 d .
C11 C -0.1887(8) 0.2887(6) 0.9440(4) 0.056(2) Uani 1 1 d .
H11A H -0.2896 0.2862 0.9473 0.068 Uiso 1 1 calc R
C12 C 0.2902(9) 0.2978(8) 0.9341(5) 0.075(3) Uani 1 1 d U
H12A H 0.3006 0.2491 0.8927 0.090 Uiso 1 1 calc R
C13 C 0.3856(12) 0.3951(9) 0.9325(8) 0.154(6) Uani 1 1 d U
H13A H 0.3451 0.4095 0.8949 0.232 Uiso 1 1 calc R
H13B H 0.4877 0.3936 0.9271 0.232 Uiso 1 1 calc R
H13C H 0.3837 0.4432 0.9745 0.232 Uiso 1 1 calc R
C14 C 0.3550(13) 0.2794(12) 0.9953(7) 0.154(5) Uani 1 1 d U
H14A H 0.4596 0.2828 0.9921 0.231 Uiso 1 1 calc R
H14B H 0.3008 0.2172 0.9961 0.231 Uiso 1 1 calc R
H14C H 0.3457 0.3265 1.0364 0.231 Uiso 1 1 calc R
C15 C -0.2657(9) 0.1870(7) 0.8137(4) 0.068(3) Uani 1 1 d .
H15A H -0.2087 0.1802 0.7742 0.081 Uiso 1 1 calc R
C16 C -0.3761(12) 0.2402(8) 0.8037(5) 0.105(4) Uani 1 1 d .
H16A H -0.4434 0.2038 0.7626 0.158 Uiso 1 1 calc R
H16B H -0.3220 0.3009 0.8001 0.158 Uiso 1 1 calc R
H16C H -0.4331 0.2497 0.8419 0.158 Uiso 1 1 calc R
C17 C -0.3467(17) 0.0866(8) 0.8131(7) 0.160(7) Uani 1 1 d .
H17A H -0.4180 0.0549 0.7728 0.240 Uiso 1 1 calc R
H17B H -0.3988 0.0898 0.8528 0.240 Uiso 1 1 calc R
H17C H -0.2745 0.0518 0.8133 0.240 Uiso 1 1 calc R
C18 C 0.0925(10) 0.0555(6) 0.8252(4) 0.065(2) Uani 1 1 d .
H18A H 0.0443 0.0725 0.8657 0.097 Uiso 1 1 calc R
H18B H 0.1913 0.0520 0.8373 0.097 Uiso 1 1 calc R
H18C H 0.0335 -0.0053 0.7950 0.097 Uiso 1 1 calc R
C19 C 0.1059(8) 0.1322(6) 0.7889(4) 0.046(2) Uani 1 1 d .
C20 C 0.1824(7) 0.1168(5) 0.7228(3) 0.0408(18) Uani 1 1 d .
C21 C 0.2155(9) 0.1890(6) 0.6916(4) 0.057(2) Uani 1 1 d .
H21A H 0.1869 0.2445 0.7089 0.069 Uiso 1 1 calc R
C22 C 0.2946(10) 0.1736(6) 0.6325(4) 0.070(3) Uani 1 1 d .
H22A H 0.3199 0.2198 0.6109 0.083 Uiso 1 1 calc R
C23 C 0.3329(10) 0.0890(6) 0.6080(4) 0.058(2) Uani 1 1 d .
H23A H 0.3840 0.0785 0.5696 0.070 Uiso 1 1 calc R
C24 C 0.2955(8) 0.0191(5) 0.6404(3) 0.0417(18) Uani 1 1 d .
C25 C 0.3320(8) -0.0774(6) 0.6129(4) 0.049(2) Uani 1 1 d .
C26 C 0.2831(11) -0.1493(6) 0.6535(4) 0.076(3) Uani 1 1 d .
H26A H 0.3115 -0.2061 0.6320 0.113 Uiso 1 1 calc R
H26B H 0.1757 -0.1652 0.6540 0.113 Uiso 1 1 calc R
H26C H 0.3320 -0.1209 0.6995 0.113 Uiso 1 1 calc R
C27 C 0.4426(8) -0.1790(5) 0.5295(3) 0.0448(19) Uani 1 1 d .
C28 C 0.3448(8) -0.2525(5) 0.4727(4) 0.049(2) Uani 1 1 d .
C29 C 0.3901(8) -0.3364(6) 0.4418(4) 0.052(2) Uani 1 1 d .
H29A H 0.3257 -0.3848 0.4061 0.062 Uiso 1 1 calc R
C30 C 0.5311(8) -0.3500(5) 0.4632(4) 0.0438(19) Uani 1 1 d .
C31 C 0.6268(9) -0.2743(6) 0.5189(4) 0.053(2) Uani 1 1 d .
H31A H 0.7181 -0.2804 0.5341 0.063 Uiso 1 1 calc R
C32 C 0.5849(9) -0.1890(6) 0.5518(4) 0.057(2) Uani 1 1 d .
C33 C 0.6982(12) -0.1067(8) 0.6134(6) 0.097(4) Uani 1 1 d U
H33A H 0.6383 -0.0702 0.6424 0.116 Uiso 1 1 calc R
C34 C 0.7852(15) -0.1431(9) 0.6582(6) 0.130(5) Uani 1 1 d U
H34A H 0.8503 -0.0901 0.6937 0.195 Uiso 1 1 calc R
H34B H 0.8446 -0.1794 0.6309 0.195 Uiso 1 1 calc R
H34C H 0.7155 -0.1829 0.6783 0.195 Uiso 1 1 calc R
C35 C 0.8069(19) -0.0400(11) 0.5846(8) 0.182(7) Uani 1 1 d U
H35A H 0.8747 0.0096 0.6211 0.273 Uiso 1 1 calc R
H35B H 0.7517 -0.0124 0.5601 0.273 Uiso 1 1 calc R
H35C H 0.8634 -0.0748 0.5541 0.273 Uiso 1 1 calc R
C36 C 0.1962(9) -0.2387(7) 0.4457(5) 0.069(3) Uani 1 1 d U
H36A H 0.1931 -0.1742 0.4711 0.082 Uiso 1 1 calc R
C37 C 0.0546(12) -0.3102(10) 0.4576(7) 0.134(5) Uani 1 1 d U
H37A H 0.0567 -0.3032 0.5053 0.202 Uiso 1 1 calc R
H37B H 0.0540 -0.3740 0.4324 0.202 Uiso 1 1 calc R
H37C H -0.0346 -0.2977 0.4423 0.202 Uiso 1 1 calc R
C38 C 0.1902(15) -0.2478(13) 0.3684(7) 0.167(7) Uani 1 1 d .
H38A H 0.0978 -0.2384 0.3536 0.250 Uiso 1 1 calc R
H38B H 0.1951 -0.3101 0.3424 0.250 Uiso 1 1 calc R
H38C H 0.2742 -0.2005 0.3615 0.250 Uiso 1 1 calc R
C39 C 0.5776(8) -0.4378(5) 0.4263(4) 0.0429(19) Uani 1 1 d .
C40 C 0.6710(9) -0.4764(6) 0.4596(4) 0.055(2) Uani 1 1 d .
H40A H 0.7070 -0.4472 0.5056 0.066 Uiso 1 1 calc R
C41 C 0.7081(10) -0.5589(7) 0.4221(5) 0.069(3) Uani 1 1 d .
H41A H 0.7712 -0.5836 0.4428 0.083 Uiso 1 1 calc R
C42 C 0.6485(11) -0.6041(6) 0.3527(5) 0.068(3) Uani 1 1 d .
H42A H 0.6710 -0.6599 0.3290 0.081 Uiso 1 1 calc R
C43 C 0.5248(9) -0.4892(6) 0.3552(4) 0.056(2) Uani 1 1 d .
H43A H 0.4629 -0.4660 0.3326 0.067 Uiso 1 1 calc R
N6 N 1.0920(16) 0.3870(12) 0.3628(9) 0.162(6) Uani 1 1 d .
C45 C 0.975(2) 0.2876(13) 0.2341(8) 0.178(7) Uani 1 1 d .
H45A H 1.0281 0.2411 0.2161 0.267 Uiso 1 1 calc R
H45B H 0.9828 0.3282 0.2062 0.267 Uiso 1 1 calc R
H45C H 0.8711 0.2558 0.2343 0.267 Uiso 1 1 calc R
C44 C 1.0464(17) 0.3484(17) 0.3081(12) 0.160(9) Uani 1 1 d .
Cl1 Cl 0.006(2) 0.8968(13) 0.9446(10) 0.331(10) Uani 0.50 1 d PDU
Cl2 Cl 0.305(2) 0.9259(11) 0.9529(11) 0.337(10) Uani 0.50 1 d PDU
C46 C 0.165(3) 0.940(3) 1.0027(14) 0.207(18) Uani 0.50 1 d PDU
H46A H 0.1805 1.0062 1.0286 0.249 Uiso 0.50 1 calc PR
H46B H 0.1593 0.9031 1.0340 0.249 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'
Cl Cl 0.1484 0.1585 '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
N5 Hg1 N1 91.5(2) 1_466 .
N5 Hg1 Br2 105.33(18) 1_466 .
N1 Hg1 Br2 102.07(19) . .
N5 Hg1 Br1 96.58(19) 1_466 .
N1 Hg1 Br1 100.8(2) . .
Br2 Hg1 Br1 147.71(8) . .
C1 N1 C5 119.3(7) . .
C1 N1 Hg1 119.0(5) . .
C5 N1 Hg1 121.5(5) . .
C19 N2 C9 122.8(6) . .
C20 N3 C24 118.0(6) . .
C25 N4 C27 121.1(7) . .
C42 N5 C43 117.5(7) . .
C42 N5 Hg1 123.0(5) . 1_644
C43 N5 Hg1 119.5(6) . 1_644
N1 C1 C2 122.0(7) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 117.7(8) . .
C3 C2 H2A 121.1 . .
C1 C2 H2A 121.1 . .
C4 C3 C2 121.3(8) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 116.0(7) . .
C3 C4 C6 121.5(7) . .
C5 C4 C6 122.5(7) . .
N1 C5 C4 123.6(7) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C7 C6 C11 117.7(7) . .
C7 C6 C4 120.5(6) . .
C11 C6 C4 121.8(6) . .
C8 C7 C6 123.2(7) . .
C8 C7 H7A 118.4 . .
C6 C7 H7A 118.4 . .
C7 C8 C9 118.9(7) . .
C7 C8 C12 119.4(7) . .
C9 C8 C12 121.6(7) . .
C8 C9 C10 120.7(6) . .
C8 C9 N2 119.9(6) . .
C10 C9 N2 118.2(6) . .
C11 C10 C9 117.5(6) . .
C11 C10 C15 121.4(7) . .
C9 C10 C15 121.1(7) . .
C6 C11 C10 122.0(7) . .
C6 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C14 C12 C13 107.7(10) . .
C14 C12 C8 111.3(8) . .
C13 C12 C8 113.0(8) . .
C14 C12 H12A 108.3 . .
C13 C12 H12A 108.3 . .
C8 C12 H12A 108.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 111.4(9) . .
C16 C15 C10 114.7(7) . .
C17 C15 C10 110.4(8) . .
C16 C15 H15A 106.6 . .
C17 C15 H15A 106.6 . .
C10 C15 H15A 106.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 116.8(7) . .
N2 C19 C18 126.6(7) . .
C20 C19 C18 116.5(7) . .
N3 C20 C21 123.0(6) . .
N3 C20 C19 117.2(7) . .
C21 C20 C19 119.7(7) . .
C20 C21 C22 117.7(7) . .
C20 C21 H21A 121.1 . .
C22 C21 H21A 121.1 . .
C23 C22 C21 119.1(8) . .
C23 C22 H22A 120.4 . .
C21 C22 H22A 120.4 . .
C22 C23 C24 120.8(7) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
N3 C24 C23 121.4(6) . .
N3 C24 C25 116.6(6) . .
C23 C24 C25 122.0(6) . .
N4 C25 C24 117.0(7) . .
N4 C25 C26 126.1(7) . .
C24 C25 C26 116.9(6) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 120.2(7) . .
C28 C27 N4 120.1(7) . .
C32 C27 N4 119.5(6) . .
C29 C28 C27 118.1(7) . .
C29 C28 C36 121.8(7) . .
C27 C28 C36 120.1(7) . .
C28 C29 C30 123.5(7) . .
C28 C29 H29A 118.2 . .
C30 C29 H29A 118.2 . .
C31 C30 C29 116.7(7) . .
C31 C30 C39 121.8(7) . .
C29 C30 C39 121.4(6) . .
C30 C31 C32 121.6(7) . .
C30 C31 H31A 119.2 . .
C32 C31 H31A 119.2 . .
C31 C32 C27 119.9(7) . .
C31 C32 C33 119.0(7) . .
C27 C32 C33 121.1(7) . .
C35 C33 C34 109.9(10) . .
C35 C33 C32 109.0(10) . .
C34 C33 C32 114.3(9) . .
C35 C33 H33A 107.8 . .
C34 C33 H33A 107.8 . .
C32 C33 H33A 107.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C28 111.8(8) . .
C37 C36 C38 109.5(9) . .
C28 C36 C38 111.8(8) . .
C37 C36 H36A 107.9 . .
C28 C36 H36A 107.9 . .
C38 C36 H36A 107.9 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C43 116.2(7) . .
C40 C39 C30 122.8(7) . .
C43 C39 C30 121.0(7) . .
C41 C40 C39 119.5(8) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
C40 C41 C42 119.4(8) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
N5 C42 C41 123.1(8) . .
N5 C42 H42A 118.4 . .
C41 C42 H42A 118.4 . .
N5 C43 C39 124.2(8) . .
N5 C43 H43A 117.9 . .
C39 C43 H43A 117.9 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N6 C44 C45 175(2) . .
Cl2 C46 Cl1 103.2(19) . .
Cl2 C46 H46A 111.1 . .
Cl1 C46 H46A 111.1 . .
Cl2 C46 H46B 111.1 . .
Cl1 C46 H46B 111.1 . .
H46A C46 H46B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N5 2.484(8) 1_466
Hg1 N1 2.492(7) .
Hg1 Br2 2.530(4) .
Hg1 Br1 2.560(3) .
N1 C1 1.367(11) .
N1 C5 1.379(10) .
N2 C19 1.318(10) .
N2 C9 1.459(9) .
N3 C20 1.383(10) .
N3 C24 1.389(9) .
N4 C25 1.296(9) .
N4 C27 1.466(10) .
N5 C42 1.358(11) .
N5 C43 1.368(10) .
N5 Hg1 2.484(8) 1_644
C1 C2 1.436(12) .
C1 H1A 0.9300 .
C2 C3 1.432(11) .
C2 H2A 0.9300 .
C3 C4 1.429(11) .
C3 H3A 0.9300 .
C4 C5 1.433(10) .
C4 C6 1.528(10) .
C5 H5A 0.9300 .
C6 C7 1.417(10) .
C6 C11 1.427(10) .
C7 C8 1.404(10) .
C7 H7A 0.9300 .
C8 C9 1.433(10) .
C8 C12 1.562(10) .
C9 C10 1.451(10) .
C10 C11 1.444(10) .
C10 C15 1.585(11) .
C11 H11A 0.9300 .
C12 C14 1.515(14) .
C12 C13 1.532(15) .
C12 H12A 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.510(13) .
C15 C17 1.522(14) .
C15 H15A 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.555(11) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.542(10) .
C20 C21 1.414(10) .
C21 C22 1.435(11) .
C21 H21A 0.9300 .
C22 C23 1.389(12) .
C22 H22A 0.9300 .
C23 C24 1.403(10) .
C23 H23A 0.9300 .
C24 C25 1.550(11) .
C25 C26 1.563(11) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.441(10) .
C27 C32 1.444(11) .
C28 C29 1.431(11) .
C28 C36 1.557(11) .
C29 C30 1.451(10) .
C29 H29A 0.9300 .
C30 C31 1.433(10) .
C30 C39 1.515(10) .
C31 C32 1.440(11) .
C31 H31A 0.9300 .
C32 C33 1.605(12) .
C33 C35 1.508(17) .
C33 C34 1.523(14) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.551(14) .
C36 C38 1.561(15) .
C36 H36A 0.9800 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.431(10) .
C39 C43 1.443(10) .
C40 C41 1.406(12) .
C40 H40A 0.9300 .
C41 C42 1.415(12) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
N6 C44 1.12(2) .
C45 C44 1.55(2) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
Cl1 C46 1.722(19) .
Cl2 C46 1.690(18) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
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
N5 Hg1 N1 C1 -35.5(7) 1_466
Br2 Hg1 N1 C1 -141.5(6) .
Br1 Hg1 N1 C1 61.5(7) .
N5 Hg1 N1 C5 149.5(6) 1_466
Br2 Hg1 N1 C5 43.5(6) .
Br1 Hg1 N1 C5 -113.5(6) .
C5 N1 C1 C2 1.2(13) .
Hg1 N1 C1 C2 -173.9(7) .
N1 C1 C2 C3 0.6(14) .
C1 C2 C3 C4 -1.1(13) .
C2 C3 C4 C5 -0.3(12) .
C2 C3 C4 C6 -178.3(8) .
C1 N1 C5 C4 -2.8(12) .
Hg1 N1 C5 C4 172.2(6) .
C3 C4 C5 N1 2.3(11) .
C6 C4 C5 N1 -179.7(7) .
C3 C4 C6 C7 42.0(11) .
C5 C4 C6 C7 -135.9(8) .
C3 C4 C6 C11 -136.3(8) .
C5 C4 C6 C11 45.8(11) .
C11 C6 C7 C8 1.7(12) .
C4 C6 C7 C8 -176.8(7) .
C6 C7 C8 C9 0.3(13) .
C6 C7 C8 C12 176.8(8) .
C7 C8 C9 C10 -0.8(12) .
C12 C8 C9 C10 -177.2(8) .
C7 C8 C9 N2 166.5(7) .
C12 C8 C9 N2 -9.9(12) .
C19 N2 C9 C8 79.9(9) .
C19 N2 C9 C10 -112.5(8) .
C8 C9 C10 C11 -0.7(12) .
N2 C9 C10 C11 -168.2(7) .
C8 C9 C10 C15 179.5(8) .
N2 C9 C10 C15 12.0(12) .
C7 C6 C11 C10 -3.2(12) .
C4 C6 C11 C10 175.2(7) .
C9 C10 C11 C6 2.8(12) .
C15 C10 C11 C6 -177.4(8) .
C7 C8 C12 C14 47.4(13) .
C9 C8 C12 C14 -136.2(10) .
C7 C8 C12 C13 -73.8(12) .
C9 C8 C12 C13 102.5(11) .
C11 C10 C15 C16 42.3(12) .
C9 C10 C15 C16 -137.9(9) .
C11 C10 C15 C17 -84.5(12) .
C9 C10 C15 C17 95.3(11) .
C9 N2 C19 C20 -170.0(6) .
C9 N2 C19 C18 7.8(11) .
C24 N3 C20 C21 1.1(10) .
C24 N3 C20 C19 -176.9(6) .
N2 C19 C20 N3 -176.2(6) .
C18 C19 C20 N3 5.8(9) .
N2 C19 C20 C21 5.7(10) .
C18 C19 C20 C21 -172.2(7) .
N3 C20 C21 C22 -1.5(12) .
C19 C20 C21 C22 176.4(7) .
C20 C21 C22 C23 1.0(13) .
C21 C22 C23 C24 -0.2(14) .
C20 N3 C24 C23 -0.2(10) .
C20 N3 C24 C25 -178.5(6) .
C22 C23 C24 N3 -0.3(13) .
C22 C23 C24 C25 178.0(8) .
C27 N4 C25 C24 -178.7(6) .
C27 N4 C25 C26 4.3(12) .
N3 C24 C25 N4 -178.5(6) .
C23 C24 C25 N4 3.2(11) .
N3 C24 C25 C26 -1.2(10) .
C23 C24 C25 C26 -179.5(8) .
C25 N4 C27 C28 94.5(9) .
C25 N4 C27 C32 -91.8(9) .
C32 C27 C28 C29 2.7(11) .
N4 C27 C28 C29 176.3(7) .
C32 C27 C28 C36 -176.1(7) .
N4 C27 C28 C36 -2.5(11) .
C27 C28 C29 C30 -1.9(11) .
C36 C28 C29 C30 176.8(7) .
C28 C29 C30 C31 0.6(11) .
C28 C29 C30 C39 -176.7(7) .
C29 C30 C31 C32 -0.1(11) .
C39 C30 C31 C32 177.3(7) .
C30 C31 C32 C27 0.9(12) .
C30 C31 C32 C33 -179.4(9) .
C28 C27 C32 C31 -2.2(12) .
N4 C27 C32 C31 -175.8(7) .
C28 C27 C32 C33 178.1(9) .
N4 C27 C32 C33 4.4(12) .
C31 C32 C33 C35 88.6(13) .
C27 C32 C33 C35 -91.7(12) .
C31 C32 C33 C34 -34.7(14) .
C27 C32 C33 C34 145.0(10) .
C29 C28 C36 C37 67.3(11) .
C27 C28 C36 C37 -113.9(10) .
C29 C28 C36 C38 -55.8(12) .
C27 C28 C36 C38 122.9(10) .
C31 C30 C39 C40 31.8(11) .
C29 C30 C39 C40 -151.0(7) .
C31 C30 C39 C43 -150.2(7) .
C29 C30 C39 C43 27.0(10) .
C43 C39 C40 C41 1.2(11) .
C30 C39 C40 C41 179.3(7) .
C39 C40 C41 C42 -2.0(12) .
C43 N5 C42 C41 -1.7(13) .
Hg1 N5 C42 C41 -179.3(6) 1_644
C40 C41 C42 N5 2.3(13) .
C42 N5 C43 C39 1.0(12) .
Hg1 N5 C43 C39 178.7(5) 1_644
C40 C39 C43 N5 -0.8(11) .
C30 C39 C43 N5 -178.9(7) .
