#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317947.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_4317947
loop_
_publ_author_name
'Deborah C. Bebout'
'James F. Bush'
'Kathleen K. Crahan'
'Edith V. Bowers'
'Raymond J. Butcher'
_publ_section_title
;
 Sterically Demanding Multidentate Ligand
 Tris[(2-(6-methylpyridyl))methyl]amine Slows Exchange and Enhances
 Solution State Ligand Proton NMR Coupling to 199Hg(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2529
_journal_page_last               2536
_journal_paper_doi               10.1021/ic011209w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H30 Cl2 Hg N4 O9'
_chemical_formula_weight         790.01
_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                115.458(10)
_cell_angle_beta                 90.286(11)
_cell_angle_gamma                108.445(11)
_cell_formula_units_Z            2
_cell_length_a                   9.3525(16)
_cell_length_b                   12.956(2)
_cell_length_c                   14.199(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.30
_cell_measurement_theta_min      5.25
_cell_volume                     1453.5(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.60
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.534
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.3865
_exptl_absorpt_correction_type   SHELXA
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+1.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6013
_reflns_number_total             7516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011209w.cif
_cod_data_source_block           1
_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 
;
_cod_database_code               4317947
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
Hg Hg 0.813125(19) 0.779506(16) 0.692557(14) 0.05302(8) Uani 1 1 d . . .
Cl1 Cl 0.9841(2) 0.71491(15) 0.90842(12) 0.0787(4) Uani 1 1 d D . .
Cl2 Cl 0.57353(17) 0.75934(16) 0.43283(13) 0.0792(4) Uani 1 1 d . . .
O O 0.4125(5) 0.7601(5) 0.7478(5) 0.1025(16) Uani 1 1 d . . .
O11 O 0.9500(11) 0.6872(9) 0.8042(5) 0.140(4) Uani 0.71 1 d PD A 1
O12 O 0.8550(10) 0.7206(12) 0.9578(7) 0.182(5) Uani 0.71 1 d PD A 1
O13 O 1.0482(16) 0.6481(11) 0.9275(10) 0.254(9) Uani 0.71 1 d PD A 1
O14 O 1.0853(14) 0.8397(8) 0.9600(9) 0.218(7) Uani 0.71 1 d PD A 1
O11A O 0.8787(18) 0.5975(10) 0.8695(14) 0.121(6) Uiso 0.29 1 d PD A 2
O12A O 1.1129(17) 0.711(2) 0.8604(16) 0.178(11) Uiso 0.29 1 d PD A 2
O13A O 1.034(2) 0.7536(18) 1.0153(8) 0.138(8) Uiso 0.29 1 d PD A 2
O14A O 0.928(2) 0.7933(16) 0.8983(18) 0.158(9) Uiso 0.29 1 d PD A 2
O21 O 0.4527(7) 0.6457(5) 0.3761(4) 0.119(2) Uani 1 1 d . . .
O22 O 0.5746(8) 0.7876(7) 0.5399(4) 0.142(3) Uani 1 1 d . . .
O23 O 0.7137(7) 0.7525(7) 0.4078(7) 0.152(3) Uani 1 1 d . . .
O24 O 0.5513(8) 0.8440(6) 0.4052(6) 0.136(2) Uani 1 1 d . . .
N N 1.0856(4) 0.9374(3) 0.7198(3) 0.0465(8) Uani 1 1 d . . .
N1 N 0.9285(4) 0.6859(3) 0.5708(3) 0.0460(8) Uani 1 1 d . . .
N2 N 1.0903(6) 1.2037(4) 0.7578(3) 0.0583(10) Uani 1 1 d . . .
H2N H 1.176(17) 1.219(10) 0.801(9) 0.070 Uiso 0.52(11) 1 d P . .
N3 N 1.3462(5) 1.2028(4) 0.8555(3) 0.0587(10) Uani 1 1 d . . .
H3N H 1.261(18) 1.213(12) 0.829(11) 0.070 Uiso 0.48(11) 1 d P . .
C1 C 0.5264(6) 0.7565(5) 0.7841(4) 0.0648(13) Uani 1 1 d . . .
C2 C 0.6793(6) 0.8505(5) 0.8017(5) 0.0680(14) Uani 1 1 d . . .
H2A H 0.7312 0.8806 0.8727 0.082 Uiso 1 1 calc R . .
H2B H 0.6661 0.9189 0.7957 0.082 Uiso 1 1 calc R . .
C3 C 0.5191(8) 0.6570(6) 0.8121(6) 0.0894(19) Uani 1 1 d . . .
H3A H 0.4150 0.6031 0.7973 0.134 Uiso 1 1 calc R . .
H3B H 0.5578 0.6917 0.8860 0.134 Uiso 1 1 calc R . .
H3C H 0.5798 0.6121 0.7712 0.134 Uiso 1 1 calc R . .
C11 C 1.1662(5) 0.8501(4) 0.6820(4) 0.0529(10) Uani 1 1 d . . .
H11A H 1.1774 0.8234 0.7350 0.063 Uiso 1 1 calc R . .
H11B H 1.2676 0.8902 0.6723 0.063 Uiso 1 1 calc R . .
C12 C 1.0809(5) 0.7399(4) 0.5787(4) 0.0472(9) Uani 1 1 d . . .
C13 C 1.1567(6) 0.6911(4) 0.4979(4) 0.0574(11) Uani 1 1 d . . .
H13A H 1.2612 0.7291 0.5034 0.069 Uiso 1 1 calc R . .
C14 C 1.0758(6) 0.5849(5) 0.4081(4) 0.0620(12) Uani 1 1 d . . .
H14A H 1.1253 0.5512 0.3525 0.074 Uiso 1 1 calc R . .
C15 C 0.9213(6) 0.5295(4) 0.4018(4) 0.0580(11) Uani 1 1 d . . .
H15A H 0.8660 0.4574 0.3423 0.070 Uiso 1 1 calc R . .
C16 C 0.8493(5) 0.5818(4) 0.4843(4) 0.0518(10) Uani 1 1 d . . .
C17 C 0.6817(6) 0.5221(5) 0.4839(5) 0.0699(14) Uani 1 1 d . . .
H17A H 0.6528 0.5720 0.5478 0.105 Uiso 1 1 calc R . .
H17B H 0.6637 0.4430 0.4797 0.105 Uiso 1 1 calc R . .
H17C H 0.6221 0.5136 0.4240 0.105 Uiso 1 1 calc R . .
C21 C 1.1014(6) 1.0010(4) 0.6533(4) 0.0545(10) Uani 1 1 d . . .
H21A H 1.0642 0.9405 0.5800 0.065 Uiso 1 1 calc R . .
H21B H 1.2088 1.0456 0.6594 0.065 Uiso 1 1 calc R . .
C22 C 1.0162(5) 1.0883(4) 0.6824(4) 0.0550(11) Uani 1 1 d . . .
C23 C 0.8700(7) 1.0553(6) 0.6351(6) 0.0815(17) Uani 1 1 d . . .
H23A H 0.8167 0.9761 0.5834 0.098 Uiso 1 1 calc R . .
C24 C 0.8029(9) 1.1473(10) 0.6683(8) 0.111(3) Uani 1 1 d . . .
H24A H 0.7034 1.1289 0.6392 0.133 Uiso 1 1 calc R . .
C25 C 0.8872(11) 1.2642(8) 0.7442(7) 0.098(2) Uani 1 1 d . . .
H25A H 0.8448 1.3251 0.7651 0.118 Uiso 1 1 calc R . .
C26 C 1.0305(9) 1.2908(6) 0.7883(5) 0.0789(17) Uani 1 1 d . . .
C27 C 1.1271(12) 1.4164(6) 0.8677(7) 0.123(3) Uani 1 1 d . . .
H27A H 1.2243 1.4162 0.8895 0.184 Uiso 1 1 calc R . .
H27B H 1.0771 1.4429 0.9280 0.184 Uiso 1 1 calc R . .
H27C H 1.1422 1.4712 0.8368 0.184 Uiso 1 1 calc R . .
C31 C 1.1355(6) 1.0206(4) 0.8350(3) 0.0528(10) Uani 1 1 d . . .
H31A H 1.1137 0.9719 0.8729 0.063 Uiso 1 1 calc R . .
H31B H 1.0755 1.0734 0.8574 0.063 Uiso 1 1 calc R . .
C32 C 1.3042(6) 1.1000(5) 0.8661(3) 0.0569(11) Uani 1 1 d . . .
C33 C 1.4101(7) 1.0666(6) 0.9037(5) 0.0786(16) Uani 1 1 d . . .
H33A H 1.3799 0.9949 0.9106 0.094 Uiso 1 1 calc R . .
C34 C 1.5618(8) 1.1423(8) 0.9308(5) 0.099(2) Uani 1 1 d . . .
H34A H 1.6352 1.1213 0.9555 0.119 Uiso 1 1 calc R . .
C35 C 1.6031(7) 1.2469(8) 0.9214(5) 0.093(2) Uani 1 1 d . . .
H35A H 1.7048 1.2987 0.9415 0.112 Uiso 1 1 calc R . .
C36 C 1.4965(7) 1.2773(5) 0.8823(4) 0.0748(16) Uani 1 1 d . . .
C37 C 1.5327(9) 1.3896(6) 0.8672(6) 0.108(3) Uani 1 1 d . . .
H37A H 1.4407 1.3916 0.8390 0.161 Uiso 1 1 calc R . .
H37B H 1.6043 1.3886 0.8188 0.161 Uiso 1 1 calc R . .
H37C H 1.5765 1.4607 0.9340 0.161 Uiso 1 1 calc R . .
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'
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
C2 Hg N1 173.17(17) . . ?
C2 Hg N 113.50(17) . . ?
N1 Hg N 73.33(12) . . ?
O13 Cl1 O14A 173.9(10) . . ?
O13 Cl1 O11 116.6(6) . . ?
O14A Cl1 O11 68.3(10) . . ?
O13 Cl1 O11A 71.6(9) . . ?
O14A Cl1 O11A 113.5(8) . . ?
O11 Cl1 O11A 79.4(8) . . ?
O13 Cl1 O12A 68.4(10) . . ?
O14A Cl1 O12A 111.6(8) . . ?
O11 Cl1 O12A 70.3(10) . . ?
O11A Cl1 O12A 109.1(8) . . ?
O13 Cl1 O13A 64.5(9) . . ?
O14A Cl1 O13A 110.2(8) . . ?
O11 Cl1 O13A 173.5(9) . . ?
O11A Cl1 O13A 106.8(7) . . ?
O12A Cl1 O13A 105.2(7) . . ?
O13 Cl1 O12 112.1(6) . . ?
O14A Cl1 O12 67.8(10) . . ?
O11 Cl1 O12 110.0(5) . . ?
O11A Cl1 O12 71.7(9) . . ?
O12A Cl1 O12 179.1(10) . . ?
O13A Cl1 O12 74.5(9) . . ?
O13 Cl1 O14 108.7(7) . . ?
O14A Cl1 O14 65.8(10) . . ?
O11 Cl1 O14 106.1(5) . . ?
O11A Cl1 O14 173.1(9) . . ?
O12A Cl1 O14 77.0(10) . . ?
O13A Cl1 O14 67.9(9) . . ?
O12 Cl1 O14 102.1(6) . . ?
O23 Cl2 O24 106.3(4) . . ?
O23 Cl2 O22 108.3(5) . . ?
O24 Cl2 O22 115.4(5) . . ?
O23 Cl2 O21 112.2(5) . . ?
O24 Cl2 O21 109.0(4) . . ?
O22 Cl2 O21 105.8(4) . . ?
C11 N C21 109.5(4) . . ?
C11 N C31 111.4(4) . . ?
C21 N C31 114.2(3) . . ?
C11 N Hg 97.3(2) . . ?
C21 N Hg 115.1(3) . . ?
C31 N Hg 108.2(3) . . ?
C16 N1 C12 120.3(4) . . ?
C16 N1 Hg 120.9(3) . . ?
C12 N1 Hg 118.5(3) . . ?
C26 N2 C22 123.4(6) . . ?
C32 N3 C36 119.9(5) . . ?
O C1 C3 120.9(6) . . ?
O C1 C2 121.4(6) . . ?
C3 C1 C2 117.8(5) . . ?
C1 C2 Hg 111.4(3) . . ?
N C11 C12 111.6(4) . . ?
N1 C12 C13 120.8(4) . . ?
N1 C12 C11 117.8(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 C14 119.2(5) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 119.4(4) . . ?
N1 C16 C15 120.6(4) . . ?
N1 C16 C17 117.5(4) . . ?
C15 C16 C17 121.8(4) . . ?
N C21 C22 113.6(4) . . ?
N2 C22 C23 120.1(5) . . ?
N2 C22 C21 117.2(4) . . ?
C23 C22 C21 122.7(5) . . ?
C22 C23 C24 117.2(7) . . ?
C25 C24 C23 119.4(7) . . ?
C26 C25 C24 120.5(7) . . ?
N2 C26 C25 119.4(7) . . ?
N2 C26 C27 118.3(7) . . ?
C25 C26 C27 122.3(7) . . ?
N C31 C32 114.4(4) . . ?
N3 C32 C33 121.4(5) . . ?
N3 C32 C31 117.6(4) . . ?
C33 C32 C31 121.0(5) . . ?
C34 C33 C32 118.5(7) . . ?
C35 C34 C33 119.8(7) . . ?
C34 C35 C36 120.7(6) . . ?
N3 C36 C35 119.7(6) . . ?
N3 C36 C37 116.1(6) . . ?
C35 C36 C37 124.2(6) . . ?
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 C2 2.082(5) . ?
Hg N1 2.160(4) . ?
Hg N 2.615(4) . ?
Cl1 O13 1.308(7) . ?
Cl1 O14A 1.338(9) . ?
Cl1 O11 1.374(6) . ?
Cl1 O11A 1.384(9) . ?
Cl1 O12A 1.390(9) . ?
Cl1 O13A 1.401(9) . ?
Cl1 O12 1.406(7) . ?
Cl1 O14 1.433(8) . ?
Cl2 O23 1.380(6) . ?
Cl2 O24 1.383(6) . ?
Cl2 O22 1.401(6) . ?
Cl2 O21 1.418(5) . ?
O C1 1.205(7) . ?
N C11 1.469(6) . ?
N C21 1.478(6) . ?
N C31 1.487(5) . ?
N1 C16 1.346(6) . ?
N1 C12 1.355(5) . ?
N2 C26 1.326(7) . ?
N2 C22 1.350(7) . ?
N3 C32 1.339(7) . ?
N3 C36 1.369(7) . ?
C1 C3 1.486(9) . ?
C1 C2 1.492(8) . ?
C11 C12 1.515(6) . ?
C12 C13 1.373(6) . ?
C13 C14 1.384(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.378(7) . ?
C16 C17 1.511(7) . ?
C21 C22 1.502(7) . ?
C22 C23 1.371(7) . ?
C23 C24 1.425(11) . ?
C24 C25 1.382(12) . ?
C25 C26 1.349(11) . ?
C26 C27 1.489(11) . ?
C31 C32 1.523(7) . ?
C32 C33 1.385(8) . ?
C33 C34 1.383(10) . ?
C34 C35 1.352(11) . ?
C35 C36 1.374(10) . ?
C36 C37 1.495(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N3 0.92(16) 1.88(17) 2.766(7) 162(10) .
N3 H3N N2 0.95(18) 1.83(17) 2.766(7) 170(12) .
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
C2 Hg N C11 148.5(3) . . . . ?
N1 Hg N C11 -31.8(3) . . . . ?
C2 Hg N C21 -96.0(3) . . . . ?
N1 Hg N C21 83.7(3) . . . . ?
C2 Hg N C31 33.0(3) . . . . ?
N1 Hg N C31 -147.3(3) . . . . ?
C2 Hg N1 C16 15.5(17) . . . . ?
N Hg N1 C16 -162.1(4) . . . . ?
C2 Hg N1 C12 -170.4(16) . . . . ?
N Hg N1 C12 12.0(3) . . . . ?
O C1 C2 Hg -107.7(6) . . . . ?
C3 C1 C2 Hg 71.8(6) . . . . ?
N1 Hg C2 C1 3.6(19) . . . . ?
N Hg C2 C1 -178.9(4) . . . . ?
C21 N C11 C12 -72.8(5) . . . . ?
C31 N C11 C12 159.9(4) . . . . ?
Hg N C11 C12 47.1(4) . . . . ?
C16 N1 C12 C13 1.5(7) . . . . ?
Hg N1 C12 C13 -172.7(3) . . . . ?
C16 N1 C12 C11 -174.3(4) . . . . ?
Hg N1 C12 C11 11.5(5) . . . . ?
N C11 C12 N1 -46.5(6) . . . . ?
N C11 C12 C13 137.7(4) . . . . ?
N1 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C14 175.0(4) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C12 N1 C16 C15 -1.1(7) . . . . ?
Hg N1 C16 C15 173.0(3) . . . . ?
C12 N1 C16 C17 176.1(4) . . . . ?
Hg N1 C16 C17 -9.9(6) . . . . ?
C14 C15 C16 N1 -0.1(7) . . . . ?
C14 C15 C16 C17 -177.2(5) . . . . ?
C11 N C21 C22 177.2(4) . . . . ?
C31 N C21 C22 -57.2(5) . . . . ?
Hg N C21 C22 68.9(4) . . . . ?
C26 N2 C22 C23 -1.8(8) . . . . ?
C26 N2 C22 C21 177.6(5) . . . . ?
N C21 C22 N2 87.8(5) . . . . ?
N C21 C22 C23 -92.8(6) . . . . ?
N2 C22 C23 C24 0.6(8) . . . . ?
C21 C22 C23 C24 -178.8(5) . . . . ?
C22 C23 C24 C25 0.9(10) . . . . ?
C23 C24 C25 C26 -1.4(11) . . . . ?
C22 N2 C26 C25 1.3(9) . . . . ?
C22 N2 C26 C27 -176.4(6) . . . . ?
C24 C25 C26 N2 0.3(10) . . . . ?
C24 C25 C26 C27 177.9(7) . . . . ?
C11 N C31 C32 61.7(5) . . . . ?
C21 N C31 C32 -62.9(5) . . . . ?
Hg N C31 C32 167.5(3) . . . . ?
C36 N3 C32 C33 -0.1(7) . . . . ?
C36 N3 C32 C31 -179.9(4) . . . . ?
N C31 C32 N3 82.6(5) . . . . ?
N C31 C32 C33 -97.3(5) . . . . ?
N3 C32 C33 C34 0.2(8) . . . . ?
C31 C32 C33 C34 -180.0(5) . . . . ?
C32 C33 C34 C35 0.8(10) . . . . ?
C33 C34 C35 C36 -1.8(11) . . . . ?
C32 N3 C36 C35 -0.9(7) . . . . ?
C32 N3 C36 C37 179.6(5) . . . . ?
C34 C35 C36 N3 1.9(10) . . . . ?
C34 C35 C36 C37 -178.7(7) . . . . ?
