#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319174.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_4319174
loop_
_publ_author_name
'Nicholas P. Chatterton'
'David M. L. Goodgame'
'David A. Grachvogel'
'Izhar Hussain'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Influence of the Counteranion on the Formation of Polymeric Networks by
 Metal Complexes of Hexamethylenebis(acetamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              312
_journal_page_last               317
_journal_paper_doi               10.1021/ic000673i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C33 H63 Br4 Cl9 Hg Mn N6 O6'
_chemical_formula_weight         1534.11
_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
_cell_angle_alpha                93.609(10)
_cell_angle_beta                 99.887(11)
_cell_angle_gamma                91.441(11)
_cell_formula_units_Z            2
_cell_length_a                   12.856(2)
_cell_length_b                   13.097(2)
_cell_length_c                   18.002(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.92
_cell_volume                     2978.2(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10889
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        31.96
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.913
_exptl_absorpt_correction_T_max  0.0895
_exptl_absorpt_correction_T_min  0.0424
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     1959
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_obs          0.0786
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2319
_refine_ls_wR_factor_obs         0.1658
_reflns_number_observed          4403
_reflns_number_total             10386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000673i_4.cif
_cod_data_source_block           DMLG9905
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2978.1(7)
_cod_original_formula_sum        'C33 H63 N6 O6 Mn Hg Br4 Cl9'
_cod_database_code               4319174
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hg Hg 0.23233(6) 0.28740(6) 0.75696(4) 0.0769(3) Uani 1 d . .
Br1 Br 0.38620(15) 0.32379(14) 0.68072(8) 0.0870(6) Uani 1 d . .
Br2 Br 0.06412(15) 0.22917(14) 0.66023(11) 0.0925(6) Uani 1 d . .
Br3 Br 0.3071(2) 0.1513(2) 0.84865(10) 0.0997(6) Uani 1 d . .
Br4 Br 0.1999(2) 0.4564(2) 0.82998(12) 0.1210(8) Uani 1 d . .
Mn Mn 0.2582(2) 0.2162(2) 0.25185(10) 0.0517(5) Uani 1 d . .
O1 O 0.1616(9) 0.3467(7) 0.2716(5) 0.069(3) Uani 1 d . .
C1 C 0.0688(16) 0.3728(14) 0.2503(9) 0.083(5) Uani 1 d . .
N1 N 0.0415(11) 0.4675(9) 0.2659(9) 0.096(5) Uani 1 d D .
H1A H -0.0272(11) 0.4821(9) 0.2547(9) 0.115 Uiso 1 calc R .
O2 O 0.2012(7) 0.2172(8) 0.1312(5) 0.067(3) Uani 1 d . .
C2 C 0.2396(12) 0.2098(13) 0.0720(8) 0.070(4) Uani 1 d . .
N2 N 0.1977(11) 0.2558(11) 0.0109(7) 0.099(5) Uani 1 d D .
H2A H 0.2310(11) 0.2514(11) -0.0292(7) 0.119 Uiso 1 calc R .
O3 O 0.3215(8) 0.2206(8) 0.3723(5) 0.073(3) Uani 1 d . .
C3 C 0.2979(13) 0.2430(10) 0.4346(8) 0.064(4) Uani 1 d . .
N3 N 0.3729(11) 0.2538(10) 0.4962(6) 0.082(4) Uani 1 d D .
H3A H 0.3525(11) 0.2704(10) 0.5407(6) 0.099 Uiso 1 calc R .
O4 O 0.1325(8) 0.1073(8) 0.2597(5) 0.075(3) Uani 1 d . .
C4 C 0.1160(12) 0.0200(12) 0.2817(8) 0.064(4) Uani 1 d . .
N4 N 0.0476(10) -0.0445(10) 0.2405(6) 0.078(4) Uani 1 d D .
H4A H 0.0388(10) -0.1070(10) 0.2573(6) 0.093 Uiso 1 calc R .
O5 O 0.3787(8) 0.3254(8) 0.2302(5) 0.072(3) Uani 1 d . .
C5 C 0.4183(12) 0.4080(12) 0.2600(7) 0.062(4) Uani 1 d . .
N5 N 0.4736(12) 0.4686(11) 0.2220(6) 0.098(5) Uani 1 d DU .
H5A H 0.5009(12) 0.5287(11) 0.2451(6) 0.118 Uiso 1 calc R .
O6 O 0.3534(8) 0.0833(7) 0.2399(5) 0.066(3) Uani 1 d . .
C6 C 0.4459(15) 0.0611(13) 0.2437(8) 0.072(4) Uani 1 d . .
N6 N 0.4727(10) -0.0306(11) 0.2209(8) 0.094(5) Uani 1 d D .
H6A H 0.5418(10) -0.0434(11) 0.2249(8) 0.113 Uiso 1 calc R .
C11 C -0.0157(16) 0.2981(15) 0.2106(10) 0.106(3) Uani 1 d U .
H11A H -0.0838(16) 0.3236(51) 0.2155(65) 0.159 Uiso 1 calc R .
H11B H -0.0073(66) 0.2334(33) 0.2327(52) 0.159 Uiso 1 calc R .
H11C H -0.0103(68) 0.2895(80) 0.1580(19) 0.159 Uiso 1 calc R .
C12 C 0.1150(14) 0.5480(13) 0.2997(9) 0.107(3) Uani 1 d DU .
H12A H 0.1714(14) 0.5198(13) 0.3344(9) 0.129 Uiso 1 calc R .
H12B H 0.0794(14) 0.5971(13) 0.3283(9) 0.129 Uiso 1 calc R .
C13 C 0.1618(14) 0.6023(13) 0.2401(9) 0.111(3) Uani 1 d DU .
H13A H 0.1996(14) 0.5539(13) 0.2127(9) 0.134 Uiso 1 calc R .
H13B H 0.1053(14) 0.6287(13) 0.2044(9) 0.134 Uiso 1 calc R .
C14 C 0.2367(14) 0.6899(12) 0.2764(9) 0.111(3) Uani 1 d DU .
H14A H 0.1997(14) 0.7367(12) 0.3057(9) 0.134 Uiso 1 calc R .
H14B H 0.2948(14) 0.6631(12) 0.3105(9) 0.134 Uiso 1 calc R .
C21 C 0.3278(16) 0.1451(15) 0.0660(10) 0.108(3) Uani 1 d U .
H21A H 0.3925(18) 0.1813(40) 0.0887(70) 0.163 Uiso 1 calc R .
H21B H 0.3294(67) 0.1272(89) 0.0137(10) 0.163 Uiso 1 calc R .
H21C H 0.3201(58) 0.0841(49) 0.0917(68) 0.163 Uiso 1 calc R .
C22 C 0.0993(14) 0.3142(12) 0.0045(11) 0.114(3) Uani 1 d DU .
H22A H 0.0646(14) 0.3118(12) -0.0479(11) 0.136 Uiso 1 calc R .
H22B H 0.0513(14) 0.2835(12) 0.0336(11) 0.136 Uiso 1 calc R .
C23 C 0.1247(13) 0.4201(12) 0.0327(10) 0.114(3) Uani 1 d DU .
H23A H 0.1671(13) 0.4517(12) 0.0002(10) 0.137 Uiso 1 calc R .
H23B H 0.1668(13) 0.4211(12) 0.0829(10) 0.137 Uiso 1 calc R .
C24 C 0.0262(14) 0.4842(14) 0.0363(6) 0.120(3) Uani 1 d DU .
H24A H -0.0241(14) 0.4445(14) 0.0583(6) 0.144 Uiso 1 calc R .
H24B H 0.0471(14) 0.5449(14) 0.0699(6) 0.144 Uiso 1 calc R .
C31 C 0.1867(15) 0.2622(15) 0.4437(10) 0.104(3) Uani 1 d U .
H31A H 0.1779(31) 0.2493(98) 0.4942(24) 0.156 Uiso 1 calc R .
H31B H 0.1394(16) 0.2176(70) 0.4082(51) 0.156 Uiso 1 calc R .
H31C H 0.1714(35) 0.3322(29) 0.4346(72) 0.156 Uiso 1 calc R .
C32 C 0.4842(14) 0.2409(11) 0.4966(10) 0.103(3) Uani 1 d DU .
H32A H 0.5241(14) 0.2986(11) 0.5253(10) 0.124 Uiso 1 calc R .
H32B H 0.4978(14) 0.2400(11) 0.4452(10) 0.124 Uiso 1 calc R .
C33 C 0.5211(14) 0.1432(9) 0.5308(9) 0.103(3) Uani 1 d DU .
H33A H 0.4979(14) 0.1399(9) 0.5791(9) 0.124 Uiso 1 calc R .
H33B H 0.5977(14) 0.1446(9) 0.5401(9) 0.124 Uiso 1 calc R .
C34 C 0.4806(14) 0.0483(7) 0.4816(8) 0.098(3) Uani 1 d DU .
H34A H 0.5042(14) 0.0507(7) 0.4333(8) 0.117 Uiso 1 calc R .
H34B H 0.4040(14) 0.0463(7) 0.4722(8) 0.117 Uiso 1 calc R .
C41 C 0.1723(15) -0.0083(14) 0.3552(9) 0.101(3) Uani 1 d U .
H41A H 0.1588(87) -0.0796(28) 0.3605(33) 0.151 Uiso 1 calc R .
H41B H 0.1480(79) 0.0317(76) 0.3950(9) 0.151 Uiso 1 calc R .
H41C H 0.2468(18) 0.0046(98) 0.3582(31) 0.151 Uiso 1 calc R .
C42 C -0.0148(14) -0.0211(15) 0.1694(7) 0.104(3) Uani 1 d DU .
H42A H -0.0348(14) 0.0497(15) 0.1732(7) 0.125 Uiso 1 calc R .
H42B H -0.0792(14) -0.0636(15) 0.1603(7) 0.125 Uiso 1 calc R .
C43 C 0.0400(15) -0.0369(15) 0.1038(6) 0.108(3) Uani 1 d DU .
H43A H 0.0509(15) -0.1093(15) 0.0946(6) 0.129 Uiso 1 calc R .
H43B H 0.1086(15) -0.0014(15) 0.1146(6) 0.129 Uiso 1 calc R .
C44 C -0.0263(13) 0.0041(16) 0.0330(6) 0.109(3) Uani 1 d DU .
H44A H -0.0935(13) -0.0340(16) 0.0213(6) 0.130 Uiso 1 calc R .
H44B H -0.0408(13) 0.0753(16) 0.0439(6) 0.130 Uiso 1 calc R .
C51 C 0.4151(15) 0.4445(14) 0.3387(9) 0.100(3) Uani 1 d U .
H51A H 0.4208(105) 0.5179(15) 0.3434(19) 0.150 Uiso 1 calc R .
H51B H 0.4729(62) 0.4173(83) 0.3718(12) 0.150 Uiso 1 calc R .
H51C H 0.3496(47) 0.4220(86) 0.3521(25) 0.150 Uiso 1 calc R .
C52 C 0.4916(16) 0.4416(14) 0.1448(8) 0.110(3) Uani 1 d DU .
H52A H 0.5663(16) 0.4322(14) 0.1454(8) 0.131 Uiso 1 calc R .
H52B H 0.4538(16) 0.3778(14) 0.1257(8) 0.131 Uiso 1 calc R .
C53 C 0.4555(16) 0.5222(14) 0.0954(7) 0.118(3) Uani 1 d DU .
H53A H 0.5037(16) 0.5812(14) 0.1086(7) 0.142 Uiso 1 calc R .
H53B H 0.3866(16) 0.5425(14) 0.1047(7) 0.142 Uiso 1 calc R .
C54 C 0.4475(9) 0.4918(17) 0.0103(7) 0.125(3) Uani 1 d DU .
H54A H 0.4244(9) 0.4205(17) -0.0002(7) 0.149 Uiso 1 calc R .
H54B H 0.3963(9) 0.5333(17) -0.0190(7) 0.149 Uiso 1 calc R .
C61 C 0.5361(15) 0.1368(15) 0.2730(10) 0.108(3) Uani 1 d U .
H61A H 0.6008(22) 0.1011(19) 0.2830(73) 0.162 Uiso 1 calc R .
H61B H 0.5236(54) 0.1721(75) 0.3189(43) 0.162 Uiso 1 calc R .
H61C H 0.5412(70) 0.1854(65) 0.2360(34) 0.162 Uiso 1 calc R .
C62 C 0.3963(14) -0.1116(13) 0.1897(9) 0.104(3) Uani 1 d DU .
H62A H 0.4278(14) -0.1581(13) 0.1565(9) 0.125 Uiso 1 calc R .
H62B H 0.3360(14) -0.0822(13) 0.1595(9) 0.125 Uiso 1 calc R .
C63 C 0.3593(14) -0.1704(12) 0.2493(9) 0.105(3) Uani 1 d DU .
H63A H 0.3287(14) -0.1237(12) 0.2828(9) 0.126 Uiso 1 calc R .
H63B H 0.4196(14) -0.2006(12) 0.2790(9) 0.126 Uiso 1 calc R .
C64 C 0.2794(14) -0.2532(12) 0.2169(9) 0.109(3) Uani 1 d DU .
H64A H 0.3113(14) -0.3017(12) 0.1854(9) 0.131 Uiso 1 calc R .
H64B H 0.2211(14) -0.2234(12) 0.1850(9) 0.131 Uiso 1 calc R .
C70 C 0.1386(15) -0.0311(17) 0.6008(10) 0.108(6) Uani 1 d . .
H70A H 0.0945(15) 0.0282(17) 0.6048(10) 0.130 Uiso 1 calc R .
Cl1 Cl 0.1579(6) -0.0862(6) 0.6872(3) 0.152(3) Uani 1 d . .
Cl2 Cl 0.2601(6) 0.0120(7) 0.5834(5) 0.186(3) Uani 1 d . .
Cl3 Cl 0.0759(7) -0.1132(7) 0.5309(4) 0.185(3) Uani 1 d . .
C80 C 0.7623(22) 0.4488(22) 0.4013(16) 0.161(10) Uani 1 d . .
H80A H 0.7407(22) 0.5080(22) 0.3724(16) 0.194 Uiso 1 calc R .
Cl4 Cl 0.7008(8) 0.4587(9) 0.4791(5) 0.223(4) Uani 1 d . .
Cl5 Cl 0.7243(10) 0.3477(8) 0.3435(7) 0.265(6) Uani 1 d . .
Cl6 Cl 0.8916(8) 0.4622(12) 0.4265(8) 0.304(7) Uani 1 d . .
C90 C 0.3073(17) 0.7652(25) -0.0634(16) 0.281(24) Uani 0.50 d PDU 1
H90 H 0.3095(17) 0.7061(25) -0.0992(16) 0.337 Uiso 0.50 calc PR 1
Cl7 Cl 0.2165(14) 0.7420(22) -0.0078(9) 0.179(8) Uani 0.50 d PD 1
Cl8 Cl 0.2766(16) 0.8719(18) -0.1116(13) 0.218(9) Uani 0.50 d PD 1
Cl9 Cl 0.4272(11) 0.7833(19) -0.0042(9) 0.202(8) Uani 0.50 d PD 1
C90' C 0.3300(30) 0.7896(29) -0.0510(14) 0.284(24) Uani 0.50 d PDU 2
H90' H 0.3705(30) 0.7304(29) -0.0340(14) 0.341 Uiso 0.50 calc PR 2
Cl7' Cl 0.2929(19) 0.7776(22) -0.1461(10) 0.230(10) Uani 0.50 d PDU 2
Cl8' Cl 0.4068(20) 0.8991(19) -0.0279(16) 0.271(12) Uani 0.50 d PDU 2
Cl9' Cl 0.2208(31) 0.7959(38) -0.0106(21) 0.378(28) Uani 0.50 d PDU 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
Br4 Hg Br3 111.25(7) . . ?
Br4 Hg Br2 109.99(7) . . ?
Br3 Hg Br2 115.35(7) . . ?
Br4 Hg Br1 107.68(8) . . ?
Br3 Hg Br1 104.13(7) . . ?
Br2 Hg Br1 107.97(6) . . ?
O4 Mn O2 89.4(4) . . ?
O4 Mn O6 85.7(4) . . ?
O2 Mn O6 93.6(4) . . ?
O4 Mn O3 93.5(4) . . ?
O2 Mn O3 177.1(4) . . ?
O6 Mn O3 86.7(4) . . ?
O4 Mn O5 173.5(4) . . ?
O2 Mn O5 84.2(4) . . ?
O6 Mn O5 94.5(4) . . ?
O3 Mn O5 93.0(4) . . ?
O4 Mn O1 92.6(4) . . ?
O2 Mn O1 89.9(4) . . ?
O6 Mn O1 176.1(3) . . ?
O3 Mn O1 89.9(4) . . ?
O5 Mn O1 87.6(4) . . ?
C1 O1 Mn 137.5(11) . . ?
O1 C1 N1 120.2(17) . . ?
O1 C1 C11 121.9(17) . . ?
N1 C1 C11 117.8(18) . . ?
C1 N1 C12 123.8(16) . . ?
C2 O2 Mn 137.1(9) . . ?
O2 C2 N2 121.6(15) . . ?
O2 C2 C21 121.0(14) . . ?
N2 C2 C21 117.3(15) . . ?
C2 N2 C22 124.1(14) . . ?
C3 O3 Mn 141.9(10) . . ?
O3 C3 N3 120.2(14) . . ?
O3 C3 C31 121.7(14) . . ?
N3 C3 C31 118.0(14) . . ?
C3 N3 C32 124.8(13) . . ?
C4 O4 Mn 141.9(10) . . ?
O4 C4 N4 120.4(13) . . ?
O4 C4 C41 119.7(15) . . ?
N4 C4 C41 119.8(15) . . ?
C4 N4 C42 123.4(14) . . ?
C5 O5 Mn 136.0(10) . . ?
O5 C5 N5 120.4(13) . . ?
O5 C5 C51 124.0(14) . . ?
N5 C5 C51 115.5(14) . . ?
C5 N5 C52 123.3(14) . . ?
C6 O6 Mn 140.2(11) . . ?
O6 C6 N6 121.7(16) . . ?
O6 C6 C61 122.5(16) . . ?
N6 C6 C61 115.9(16) . . ?
C6 N6 C62 123.1(15) . . ?
N1 C12 C13 111.3(13) . . ?
C14 C13 C12 110.8(12) . . ?
C64 C14 C13 110.7(12) 1_565 . ?
C23 C22 N2 109.7(13) . . ?
C22 C23 C24 113.5(14) . . ?
C24 C24 C23 114.5(16) 2_565 . ?
N3 C32 C33 111.7(13) . . ?
C32 C33 C34 113.4(12) . . ?
C33 C34 C34 111.5(14) . 2_656 ?
N4 C42 C43 114.0(13) . . ?
C42 C43 C44 110.0(12) . . ?
C44 C44 C43 112.8(15) 2 . ?
C53 C52 N5 110.3(13) . . ?
C52 C53 C54 114.4(14) . . ?
C54 C54 C53 108.4(15) 2_665 . ?
N6 C62 C63 112.6(13) . . ?
C62 C63 C64 112.5(13) . . ?
C63 C64 C14 113.4(12) . 1_545 ?
Cl3 C70 Cl2 112.2(12) . . ?
Cl3 C70 Cl1 111.6(12) . . ?
Cl2 C70 Cl1 108.5(10) . . ?
Cl5 C80 Cl6 113.4(19) . . ?
Cl5 C80 Cl4 114.4(17) . . ?
Cl6 C80 Cl4 111.0(17) . . ?
Cl7 C90 Cl8 110.2(18) . . ?
Cl7 C90 Cl9 106.6(17) . . ?
Cl8 C90 Cl9 110.6(17) . . ?
Cl9' C90' Cl7' 109.0(21) . . ?
Cl9' C90' Cl8' 110.4(22) . . ?
Cl7' C90' Cl8' 108.2(19) . . ?
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
Hg Br4 2.582(2) . ?
Hg Br3 2.596(2) . ?
Hg Br2 2.598(2) . ?
Hg Br1 2.644(2) . ?
Mn O4 2.157(11) . ?
Mn O2 2.170(9) . ?
Mn O6 2.174(10) . ?
Mn O3 2.179(8) . ?
Mn O5 2.183(10) . ?
Mn O1 2.185(10) . ?
O1 C1 1.25(2) . ?
C1 N1 1.32(2) . ?
C1 C11 1.50(2) . ?
N1 C12 1.43(2) . ?
O2 C2 1.25(2) . ?
C2 N2 1.33(2) . ?
C2 C21 1.45(2) . ?
N2 C22 1.49(2) . ?
O3 C3 1.23(2) . ?
C3 N3 1.34(2) . ?
C3 C31 1.49(2) . ?
N3 C32 1.44(2) . ?
O4 C4 1.26(2) . ?
C4 N4 1.30(2) . ?
C4 C41 1.47(2) . ?
N4 C42 1.446(14) . ?
O5 C5 1.23(2) . ?
C5 N5 1.34(2) . ?
C5 C51 1.47(2) . ?
N5 C52 1.472(15) . ?
O6 C6 1.22(2) . ?
C6 N6 1.32(2) . ?
C6 C61 1.51(2) . ?
N6 C62 1.44(2) . ?
C12 C13 1.520(15) . ?
C13 C14 1.518(15) . ?
C14 C64 1.512(13) 1_565 ?
C22 C23 1.46(2) . ?
C23 C24 1.54(2) . ?
C24 C24 1.46(2) 2_565 ?
C32 C33 1.506(14) . ?
C33 C34 1.508(15) . ?
C34 C34 1.52(2) 2_656 ?
C42 C43 1.48(2) . ?
C43 C44 1.540(15) . ?
C44 C44 1.47(2) 2 ?
C52 C53 1.46(2) . ?
C53 C54 1.54(2) . ?
C54 C54 1.48(2) 2_665 ?
C62 C63 1.494(15) . ?
C63 C64 1.494(15) . ?
C64 C14 1.512(13) 1_545 ?
C70 Cl3 1.68(2) . ?
C70 Cl2 1.73(2) . ?
C70 Cl1 1.74(2) . ?
C80 Cl5 1.64(3) . ?
C80 Cl6 1.65(3) . ?
C80 Cl4 1.72(3) . ?
C90 Cl7 1.70(2) . ?
C90 Cl8 1.71(2) . ?
C90 Cl9 1.72(2) . ?
C90' Cl9' 1.69(2) . ?
C90' Cl7' 1.69(2) . ?
C90' Cl8' 1.71(2) . ?
