#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:18:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180177 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107353.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_7107353
loop_
_publ_author_name
'Christopher D. Jones'
'Jin Chong Tan'
'Gareth O. Lloyd'
_publ_section_title
;
 Supramolecular isomerism of a metallocyclic dipyridyldiamide ligand metal
 halide system generating isostructural (Hg, Co and Zn) porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              2110
_journal_paper_doi               10.1039/c2cc16691g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C72 H56 Br8 Hg4 N16 O8, C H4 O'
_chemical_formula_sum            'C73 H60 Br8 Hg4 N16 O9'
_chemical_formula_weight         2747.01
_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                98.323(2)
_cell_angle_beta                 95.234(2)
_cell_angle_gamma                95.764(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2403(3)
_cell_length_b                   11.5470(3)
_cell_length_c                   17.2774(4)
_cell_measurement_reflns_used    12971
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      32.1442
_cell_measurement_theta_min      2.8834
_cell_volume                     1999.58(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7033
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                5996
_reflns_number_total             7033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16691g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107353
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.193947(18) -0.026671(18) 0.639478(10) 0.02575(6) Uani 1 1 d . . .
Br1 Br 0.36526(5) 0.05997(5) 0.56637(3) 0.03134(13) Uani 1 1 d . . .
O1 O 0.3390(3) 0.4320(3) 0.99272(19) 0.0258(8) Uani 1 1 d . . .
N1 N 0.2025(4) 0.1242(4) 0.7564(2) 0.0248(9) Uani 1 1 d . . .
C1 C 0.2718(5) 0.2299(5) 0.7643(3) 0.0317(13) Uani 1 1 d . . .
H1 H 0.3147 0.2512 0.7211 0.038 Uiso 1 1 calc R . .
Hg2 Hg 0.693276(17) 0.982334(16) 0.845582(10) 0.02090(6) Uani 1 1 d . . .
Br2 Br 0.11564(6) -0.20151(5) 0.69748(4) 0.04539(16) Uani 1 1 d . . .
O2 O 0.1135(3) 0.7813(3) 1.03291(17) 0.0219(7) Uani 1 1 d . . .
N2 N 0.1248(4) 0.3723(3) 1.0083(2) 0.0206(9) Uani 1 1 d . . .
H2N H 0.0572 0.3210 0.9869 0.025 Uiso 1 1 calc R . .
C2 C 0.2837(4) 0.3106(4) 0.8337(3) 0.0251(11) Uani 1 1 d . . .
H2 H 0.3350 0.3850 0.8378 0.030 Uiso 1 1 calc R . .
Br3 Br 0.88988(4) 0.91301(4) 0.91069(3) 0.02412(11) Uani 1 1 d . . .
O3 O 0.7763(3) 0.6374(3) 0.47286(19) 0.0331(8) Uani 1 1 d D . .
N3 N 0.2248(3) 0.6215(3) 1.0428(2) 0.0183(8) Uani 1 1 d . . .
H3N H 0.2889 0.5839 1.0247 0.022 Uiso 1 1 calc R . .
C3 C 0.2201(4) 0.2810(4) 0.8964(3) 0.0207(10) Uani 1 1 d . . .
Br4 Br 0.57823(5) 1.14774(4) 0.80385(3) 0.02502(11) Uani 1 1 d . . .
O4 O 0.2868(3) 0.6240(3) 0.45539(19) 0.0319(9) Uani 1 1 d . . .
N4 N 0.5148(3) 0.8908(3) 0.90580(19) 0.0170(8) Uani 1 1 d . . .
C4 C 0.1457(4) 0.1717(4) 0.8877(3) 0.0216(11) Uani 1 1 d . . .
H4 H 0.0996 0.1490 0.9294 0.026 Uiso 1 1 calc R . .
N5 N 0.6626(4) 0.8434(3) 0.7263(2) 0.0214(9) Uani 1 1 d . . .
C5 C 0.1400(4) 0.0966(4) 0.8172(3) 0.0247(11) Uani 1 1 d . . .
H5 H 0.0892 0.0218 0.8116 0.030 Uiso 1 1 calc R . .
N6 N 0.5515(4) 0.6115(3) 0.4534(2) 0.0220(9) Uani 1 1 d . . .
H6N H 0.4799 0.6236 0.4766 0.026 Uiso 1 1 calc R . .
C6 C 0.2340(4) 0.3692(4) 0.9708(3) 0.0202(10) Uani 1 1 d . . .
N7 N 0.3574(4) 0.6776(3) 0.3433(2) 0.0201(9) Uani 1 1 d . . .
H7N H 0.3564 0.7335 0.3137 0.024 Uiso 1 1 calc R . .
C7 C 0.1032(4) 0.4479(4) 1.0789(3) 0.0213(10) Uani 1 1 d . . .
N8 N 0.0011(4) 0.9379(4) 0.4021(2) 0.0224(9) Uani 1 1 d . . .
C8 C 0.0283(4) 0.3968(4) 1.1313(3) 0.0224(11) Uani 1 1 d . . .
H8 H 0.0012 0.3144 1.1217 0.027 Uiso 1 1 calc R . .
C9 C -0.0067(5) 0.4645(4) 1.1966(3) 0.0272(12) Uani 1 1 d . . .
H9 H -0.0585 0.4286 1.2315 0.033 Uiso 1 1 calc R . .
C10 C 0.0331(5) 0.5849(4) 1.2121(3) 0.0254(11) Uani 1 1 d . . .
H10 H 0.0084 0.6319 1.2570 0.031 Uiso 1 1 calc R . .
C11 C 0.1093(4) 0.6349(4) 1.1609(3) 0.0218(10) Uani 1 1 d . . .
H11 H 0.1383 0.7170 1.1714 0.026 Uiso 1 1 calc R . .
C12 C 0.1447(4) 0.5672(4) 1.0939(2) 0.0181(10) Uani 1 1 d . . .
C13 C 0.2084(4) 0.7268(4) 1.0206(2) 0.0184(10) Uani 1 1 d . . .
C14 C 0.3184(4) 0.7786(4) 0.9782(2) 0.0181(10) Uani 1 1 d . . .
C15 C 0.4444(4) 0.7450(4) 0.9830(3) 0.0216(10) Uani 1 1 d . . .
H15 H 0.4654 0.6828 1.0107 0.026 Uiso 1 1 calc R . .
C16 C 0.5391(4) 0.8041(4) 0.9464(2) 0.0205(10) Uani 1 1 d . . .
H16 H 0.6260 0.7819 0.9504 0.025 Uiso 1 1 calc R . .
C17 C 0.3919(4) 0.9221(4) 0.9003(3) 0.0260(11) Uani 1 1 d . . .
H17 H 0.3730 0.9826 0.8706 0.031 Uiso 1 1 calc R . .
C18 C 0.2920(5) 0.8693(4) 0.9364(3) 0.0262(11) Uani 1 1 d . . .
H18 H 0.2066 0.8947 0.9328 0.031 Uiso 1 1 calc R . .
C19 C 0.5725(4) 0.8547(4) 0.6670(3) 0.0236(11) Uani 1 1 d . . .
H19 H 0.5100 0.9090 0.6767 0.028 Uiso 1 1 calc R . .
C20 C 0.5670(4) 0.7915(4) 0.5935(3) 0.0225(11) Uani 1 1 d . . .
H20 H 0.5006 0.8008 0.5535 0.027 Uiso 1 1 calc R . .
C21 C 0.6591(4) 0.7135(4) 0.5775(3) 0.0220(11) Uani 1 1 d . . .
C22 C 0.7513(5) 0.6995(4) 0.6385(3) 0.0257(11) Uani 1 1 d . . .
H22 H 0.8154 0.6462 0.6299 0.031 Uiso 1 1 calc R . .
C23 C 0.7481(5) 0.7648(5) 0.7120(3) 0.0277(12) Uani 1 1 d . . .
H23 H 0.8094 0.7533 0.7541 0.033 Uiso 1 1 calc R . .
C24 C 0.6692(5) 0.6496(4) 0.4965(3) 0.0229(11) Uani 1 1 d . . .
C25 C 0.5336(4) 0.5542(4) 0.3746(3) 0.0208(10) Uani 1 1 d . . .
C26 C 0.6099(5) 0.4654(4) 0.3491(3) 0.0280(12) Uani 1 1 d . . .
H26 H 0.6744 0.4423 0.3851 0.034 Uiso 1 1 calc R . .
C27 C 0.5919(5) 0.4103(5) 0.2707(3) 0.0310(12) Uani 1 1 d . . .
H27 H 0.6444 0.3504 0.2532 0.037 Uiso 1 1 calc R . .
C28 C 0.4959(5) 0.4441(5) 0.2182(3) 0.0305(12) Uani 1 1 d . . .
H28 H 0.4832 0.4070 0.1649 0.037 Uiso 1 1 calc R . .
C29 C 0.4195(5) 0.5310(4) 0.2437(3) 0.0251(11) Uani 1 1 d . . .
H29 H 0.3544 0.5534 0.2078 0.030 Uiso 1 1 calc R . .
C30 C 0.4372(4) 0.5860(4) 0.3217(3) 0.0204(10) Uani 1 1 d . . .
C31 C 0.2832(4) 0.6878(4) 0.4040(3) 0.0218(10) Uani 1 1 d . . .
C32 C 0.1906(5) 0.7814(4) 0.4051(3) 0.0238(11) Uani 1 1 d . . .
C33 C 0.2103(5) 0.8821(4) 0.3707(3) 0.0271(11) Uani 1 1 d . . .
H33 H 0.2892 0.8990 0.3475 0.033 Uiso 1 1 calc R . .
C34 C 0.1141(5) 0.9574(4) 0.3706(3) 0.0275(11) Uani 1 1 d . . .
H34 H 0.1289 1.0263 0.3470 0.033 Uiso 1 1 calc R . .
C35 C -0.0154(5) 0.8424(5) 0.4376(3) 0.0315(13) Uani 1 1 d . . .
H35 H -0.0947 0.8283 0.4611 0.038 Uiso 1 1 calc R . .
C36 C 0.0763(5) 0.7638(5) 0.4418(3) 0.0326(13) Uani 1 1 d . . .
H36 H 0.0620 0.6987 0.4691 0.039 Uiso 1 1 calc R . .
O5 O 0.9322(16) 0.5338(13) 0.3724(7) 0.123(5) Uani 0.50 1 d PD A -1
H5A H 0.8860 0.5865 0.3886 0.148 Uiso 0.50 1 calc PRD A -1
C37 C 0.975(2) 0.4753(19) 0.4362(9) 0.117(8) Uani 0.50 1 d PD A -1
H37A H 1.0580 0.5170 0.4635 0.176 Uiso 0.50 1 calc PR A -1
H37B H 0.9878 0.3941 0.4157 0.176 Uiso 0.50 1 calc PR A -1
H37C H 0.9074 0.4747 0.4730 0.176 Uiso 0.50 1 calc PR A -1
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'
Hg Hg -2.3894 9.2266 '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'
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
N8 Hg1 N1 82.74(12) 2_566 .
N8 Hg1 Br1 103.25(8) 2_566 .
N1 Hg1 Br1 101.99(9) . .
N8 Hg1 Br2 106.76(9) 2_566 .
N1 Hg1 Br2 98.75(9) . .
Br1 Hg1 Br2 145.284(19) . .
C1 N1 C5 118.1(4) . .
C1 N1 Hg1 123.5(3) . .
C5 N1 Hg1 118.4(3) . .
N1 C1 C2 122.4(4) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
N5 Hg2 N4 95.87(12) . .
N5 Hg2 Br3 99.06(9) . .
N4 Hg2 Br3 102.65(8) . .
N5 Hg2 Br4 101.33(9) . .
N4 Hg2 Br4 97.58(8) . .
Br3 Hg2 Br4 149.498(19) . .
C6 N2 C7 128.9(4) . .
C6 N2 H2N 115.6 . .
C7 N2 H2N 115.6 . .
C3 C2 C1 119.1(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C13 N3 C12 124.2(4) . .
C13 N3 H3N 117.9 . .
C12 N3 H3N 117.9 . .
C2 C3 C4 118.5(4) . .
C2 C3 C6 118.4(4) . .
C4 C3 C6 123.1(4) . .
C16 N4 C17 118.2(4) . .
C16 N4 Hg2 118.3(3) . .
C17 N4 Hg2 123.5(3) . .
C5 C4 C3 118.7(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C23 N5 C19 117.8(4) . .
C23 N5 Hg2 120.6(3) . .
C19 N5 Hg2 120.7(3) . .
N1 C5 C4 123.2(5) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C24 N6 C25 125.7(4) . .
C24 N6 H6N 117.2 . .
C25 N6 H6N 117.2 . .
O1 C6 N2 125.0(4) . .
O1 C6 C3 120.3(4) . .
N2 C6 C3 114.6(4) . .
C31 N7 C30 127.2(4) . .
C31 N7 H7N 116.4 . .
C30 N7 H7N 116.4 . .
C12 C7 C8 119.5(4) . .
C12 C7 N2 123.7(4) . .
C8 C7 N2 116.7(4) . .
C34 N8 C35 117.5(4) . .
C34 N8 Hg1 121.2(3) . 2_566
C35 N8 Hg1 118.2(3) . 2_566
C9 C8 C7 120.6(5) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.6(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.7(4) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 121.3(4) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C7 C12 C11 119.4(4) . .
C7 C12 N3 120.8(4) . .
C11 C12 N3 119.8(4) . .
O2 C13 N3 124.7(4) . .
O2 C13 C14 119.8(4) . .
N3 C13 C14 115.5(4) . .
C15 C14 C18 118.8(4) . .
C15 C14 C13 123.4(4) . .
C18 C14 C13 117.6(4) . .
C16 C15 C14 118.3(4) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
N4 C16 C15 123.4(4) . .
N4 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
N4 C17 C18 122.2(4) . .
N4 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C17 C18 C14 119.0(4) . .
C17 C18 H18 120.5 . .
C14 C18 H18 120.5 . .
N5 C19 C20 122.8(4) . .
N5 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C20 C21 119.5(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 118.3(4) . .
C20 C21 C24 123.1(4) . .
C22 C21 C24 118.5(4) . .
C23 C22 C21 118.6(4) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N5 C23 C22 122.9(4) . .
N5 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
O3 C24 N6 124.5(4) . .
O3 C24 C21 121.0(4) . .
N6 C24 C21 114.4(4) . .
C30 C25 C26 119.6(4) . .
C30 C25 N6 119.4(4) . .
C26 C25 N6 120.9(4) . .
C25 C26 C27 120.2(4) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 119.5(4) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C27 120.2(5) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.5(4) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 120.0(4) . .
C29 C30 N7 117.3(4) . .
C25 C30 N7 122.7(4) . .
O4 C31 N7 123.4(4) . .
O4 C31 C32 120.7(4) . .
N7 C31 C32 115.9(4) . .
C33 C32 C36 118.1(4) . .
C33 C32 C31 124.4(4) . .
C36 C32 C31 117.4(4) . .
C34 C33 C32 119.2(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
N8 C34 C33 123.0(4) . .
N8 C34 H34 118.5 . .
C33 C34 H34 118.5 . .
N8 C35 C36 123.4(4) . .
N8 C35 H35 118.3 . .
C36 C35 H35 118.3 . .
C35 C36 C32 118.7(4) . .
C35 C36 H36 120.7 . .
C32 C36 H36 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N8 2.433(4) 2_566
Hg1 N1 2.458(4) .
Hg1 Br1 2.4681(5) .
Hg1 Br2 2.4760(6) .
O1 C6 1.231(5) .
N1 C1 1.332(6) .
N1 C5 1.339(5) .
C1 C2 1.396(7) .
C1 H1 0.9500 .
Hg2 N5 2.397(4) .
Hg2 N4 2.412(3) .
Hg2 Br3 2.4760(5) .
Hg2 Br4 2.5003(5) .
O2 C13 1.228(5) .
N2 C6 1.343(5) .
N2 C7 1.441(6) .
N2 H2N 0.8800 .
C2 C3 1.380(6) .
C2 H2 0.9500 .
O3 C24 1.220(5) .
N3 C13 1.348(6) .
N3 C12 1.426(5) .
N3 H3N 0.8800 .
C3 C4 1.388(7) .
C3 C6 1.507(7) .
O4 C31 1.233(5) .
N4 C16 1.333(5) .
N4 C17 1.342(6) .
C4 C5 1.382(6) .
C4 H4 0.9500 .
N5 C23 1.336(6) .
N5 C19 1.345(6) .
C5 H5 0.9500 .
N6 C24 1.355(6) .
N6 C25 1.413(6) .
N6 H6N 0.8800 .
N7 C31 1.349(5) .
N7 C30 1.429(6) .
N7 H7N 0.8800 .
C7 C12 1.379(7) .
C7 C8 1.396(6) .
N8 C34 1.335(6) .
N8 C35 1.342(6) .
N8 Hg1 2.433(4) 2_566
C8 C9 1.374(6) .
C8 H8 0.9500 .
C9 C10 1.389(7) .
C9 H9 0.9500 .
C10 C11 1.382(6) .
C10 H10 0.9500 .
C11 C12 1.397(6) .
C11 H11 0.9500 .
C13 C14 1.518(6) .
C14 C15 1.383(6) .
C14 C18 1.390(6) .
C15 C16 1.382(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.382(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.363(6) .
C19 H19 0.9500 .
C20 C21 1.386(6) .
C20 H20 0.9500 .
C21 C22 1.388(6) .
C21 C24 1.502(6) .
C22 C23 1.385(7) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C25 C30 1.396(6) .
C25 C26 1.396(6) .
C26 C27 1.398(7) .
C26 H26 0.9500 .
C27 C28 1.399(7) .
C27 H27 0.9500 .
C28 C29 1.380(7) .
C28 H28 0.9500 .
C29 C30 1.392(6) .
C29 H29 0.9500 .
C31 C32 1.507(6) .
C32 C33 1.386(6) .
C32 C36 1.391(6) .
C33 C34 1.378(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.375(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O5 C37 1.431(13) .
O5 H5A 0.8400 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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
N8 Hg1 N1 C1 -93.0(4) 2_566
Br1 Hg1 N1 C1 9.1(4) .
Br2 Hg1 N1 C1 161.1(3) .
N8 Hg1 N1 C5 90.7(3) 2_566
Br1 Hg1 N1 C5 -167.2(3) .
Br2 Hg1 N1 C5 -15.3(3) .
C5 N1 C1 C2 1.6(7) .
Hg1 N1 C1 C2 -174.7(3) .
N1 C1 C2 C3 -0.9(7) .
C1 C2 C3 C4 -0.3(6) .
C1 C2 C3 C6 -180.0(4) .
N5 Hg2 N4 C16 86.4(3) .
Br3 Hg2 N4 C16 -14.3(3) .
Br4 Hg2 N4 C16 -171.3(3) .
N5 Hg2 N4 C17 -93.3(4) .
Br3 Hg2 N4 C17 166.0(3) .
Br4 Hg2 N4 C17 9.0(4) .
C2 C3 C4 C5 0.9(6) .
C6 C3 C4 C5 -179.5(4) .
N4 Hg2 N5 C23 -107.5(3) .
Br3 Hg2 N5 C23 -3.7(3) .
Br4 Hg2 N5 C23 153.5(3) .
N4 Hg2 N5 C19 83.4(3) .
Br3 Hg2 N5 C19 -172.8(3) .
Br4 Hg2 N5 C19 -15.6(3) .
C1 N1 C5 C4 -1.0(7) .
Hg1 N1 C5 C4 175.5(3) .
C3 C4 C5 N1 -0.2(7) .
C7 N2 C6 O1 1.7(7) .
C7 N2 C6 C3 -177.9(4) .
C2 C3 C6 O1 -36.2(6) .
C4 C3 C6 O1 144.2(4) .
C2 C3 C6 N2 143.4(4) .
C4 C3 C6 N2 -36.2(6) .
C6 N2 C7 C12 43.0(6) .
C6 N2 C7 C8 -141.5(4) .
C12 C7 C8 C9 1.3(7) .
N2 C7 C8 C9 -174.4(4) .
C7 C8 C9 C10 -0.7(7) .
C8 C9 C10 C11 -0.5(7) .
C9 C10 C11 C12 1.0(7) .
C8 C7 C12 C11 -0.8(6) .
N2 C7 C12 C11 174.6(4) .
C8 C7 C12 N3 178.1(4) .
N2 C7 C12 N3 -6.5(6) .
C10 C11 C12 C7 -0.3(7) .
C10 C11 C12 N3 -179.2(4) .
C13 N3 C12 C7 138.4(5) .
C13 N3 C12 C11 -42.6(6) .
C12 N3 C13 O2 -9.9(7) .
C12 N3 C13 C14 169.4(4) .
O2 C13 C14 C15 159.1(4) .
N3 C13 C14 C15 -20.3(6) .
O2 C13 C14 C18 -17.0(6) .
N3 C13 C14 C18 163.6(4) .
C18 C14 C15 C16 0.6(7) .
C13 C14 C15 C16 -175.5(4) .
C17 N4 C16 C15 0.0(7) .
Hg2 N4 C16 C15 -179.6(3) .
C14 C15 C16 N4 -1.0(7) .
C16 N4 C17 C18 1.3(7) .
Hg2 N4 C17 C18 -179.0(4) .
N4 C17 C18 C14 -1.7(8) .
C15 C14 C18 C17 0.7(7) .
C13 C14 C18 C17 177.0(4) .
C23 N5 C19 C20 -1.3(7) .
Hg2 N5 C19 C20 168.1(3) .
N5 C19 C20 C21 -1.4(7) .
C19 C20 C21 C22 2.3(7) .
C19 C20 C21 C24 -173.6(4) .
C20 C21 C22 C23 -0.7(7) .
C24 C21 C22 C23 175.4(4) .
C19 N5 C23 C22 3.1(7) .
Hg2 N5 C23 C22 -166.3(4) .
C21 C22 C23 N5 -2.1(7) .
C25 N6 C24 O3 -1.3(7) .
C25 N6 C24 C21 176.9(4) .
C20 C21 C24 O3 138.9(5) .
C22 C21 C24 O3 -37.0(6) .
C20 C21 C24 N6 -39.3(6) .
C22 C21 C24 N6 144.8(4) .
C24 N6 C25 C30 -137.2(5) .
C24 N6 C25 C26 43.6(6) .
C30 C25 C26 C27 1.3(7) .
N6 C25 C26 C27 -179.4(4) .
C25 C26 C27 C28 -0.6(7) .
C26 C27 C28 C29 -0.1(7) .
C27 C28 C29 C30 0.1(7) .
C28 C29 C30 C25 0.6(7) .
C28 C29 C30 N7 178.2(4) .
C26 C25 C30 C29 -1.3(7) .
N6 C25 C30 C29 179.4(4) .
C26 C25 C30 N7 -178.7(4) .
N6 C25 C30 N7 2.0(6) .
C31 N7 C30 C29 128.8(5) .
C31 N7 C30 C25 -53.7(7) .
C30 N7 C31 O4 8.7(8) .
C30 N7 C31 C32 -169.9(4) .
O4 C31 C32 C33 155.2(5) .
N7 C31 C32 C33 -26.3(7) .
O4 C31 C32 C36 -26.4(7) .
N7 C31 C32 C36 152.2(4) .
C36 C32 C33 C34 -3.1(7) .
C31 C32 C33 C34 175.3(5) .
C35 N8 C34 C33 2.4(7) .
Hg1 N8 C34 C33 -157.2(4) 2_566
C32 C33 C34 N8 -0.3(8) .
C34 N8 C35 C36 -1.2(8) .
Hg1 N8 C35 C36 159.1(4) 2_566
N8 C35 C36 C32 -2.2(8) .
C33 C32 C36 C35 4.3(8) .
C31 C32 C36 C35 -174.3(5) .
