#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029215.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_7029215
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: enantiomerically pure 1D stair-type mercury
 coordination networks based on rigid bismonodentate C2-chiral organic
 tectons.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              166
_journal_page_last               172
_journal_paper_doi               10.1039/c3dt52036f
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H72 Cl4 Hg N4 O4,2(CH Cl3)'
_chemical_formula_sum            'C62 H74 Cl10 Hg2 N4 O4'
_chemical_formula_weight         1694.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                98.776(4)
_cell_angle_beta                 94.498(3)
_cell_angle_gamma                96.439(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0861(2)
_cell_length_b                   14.8867(8)
_cell_length_c                   22.8798(11)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.79
_cell_volume                     1693.20(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51598
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.970
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.7892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15956
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.2420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                12015
_reflns_number_total             15956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52036f.txt
_cod_data_source_block           e2757b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z 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_sg_symbol_H-M      P1
_cod_database_code               7029215
loop_
_symmetry_equiv_pos_as_xyz
'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 1.61808(4) -0.113888(19) 1.351218(16) 0.03049(14) Uani 1 1 d .
Cl1 Cl 1.7376(9) 0.0173(2) 1.42327(19) 0.0435(9) Uani 1 1 d .
Cl2 Cl 1.7348(8) -0.2373(3) 1.2849(2) 0.0407(9) Uani 1 1 d .
Hg2 Hg -1.25130(4) 0.437386(19) 0.871474(16) 0.03304(15) Uani 1 1 d .
Cl3 Cl -1.3821(10) 0.2945(3) 0.8072(2) 0.0491(10) Uani 1 1 d .
Cl4 Cl -1.3482(9) 0.5720(3) 0.9317(2) 0.0464(10) Uani 1 1 d .
N1 N 1.304(2) -0.0548(7) 1.2862(6) 0.031(3) Uani 1 1 d .
C1 C 1.228(3) -0.0948(8) 1.2321(7) 0.029(3) Uani 1 1 d .
H1 H 1.3088 -0.1473 1.2177 0.035 Uiso 1 1 calc R
C2 C 1.046(3) -0.0695(10) 1.1946(8) 0.039(4) Uani 1 1 d .
H2 H 1.0023 -0.1016 1.1553 0.046 Uiso 1 1 calc R
C3 C 0.926(2) 0.0065(8) 1.2161(6) 0.023(3) Uani 1 1 d .
C4 C 1.013(3) 0.0510(10) 1.2702(8) 0.040(4) Uani 1 1 d .
H4 H 0.9439 0.1058 1.2847 0.048 Uiso 1 1 calc R
C5 C 1.205(3) 0.0192(10) 1.3063(7) 0.032(3) Uani 1 1 d .
H5 H 1.2615 0.0514 1.3452 0.039 Uiso 1 1 calc R
C6 C 0.720(3) 0.0406(10) 1.1772(7) 0.038(4) Uani 1 1 d .
H6 H 0.6690 0.0046 1.1392 0.045 Uiso 1 1 calc R
C7 C 0.604(3) 0.1137(8) 1.1895(6) 0.032(3) Uani 1 1 d .
H7 H 0.6667 0.1535 1.2256 0.038 Uiso 1 1 calc R
C8 C 0.382(2) 0.1410(9) 1.1525(6) 0.026(3) Uani 1 1 d .
C9 C 0.291(3) 0.2223(9) 1.1729(6) 0.029(3) Uani 1 1 d .
C10 C 0.079(2) 0.2510(9) 1.1347(6) 0.025(3) Uani 1 1 d .
H10 H 0.0136 0.3073 1.1477 0.030 Uiso 1 1 calc R
C11 C -0.024(2) 0.2019(8) 1.0831(5) 0.023(3) Uani 1 1 d .
C12 C 0.083(3) 0.1207(10) 1.0617(6) 0.031(3) Uani 1 1 d .
C13 C 0.281(3) 0.0908(10) 1.0962(8) 0.052(5) Uani 1 1 d .
H13 H 0.3494 0.0357 1.0819 0.062 Uiso 1 1 calc R
O1 O 0.400(2) 0.2707(6) 1.2265(4) 0.041(2) Uani 1 1 d .
C14 C 0.278(3) 0.3382(11) 1.2541(8) 0.051(4) Uani 1 1 d .
H14A H 0.0864 0.3173 1.2540 0.061 Uiso 1 1 calc R
H14B H 0.2969 0.3919 1.2333 0.061 Uiso 1 1 calc R
C15 C 0.413(3) 0.3657(11) 1.3208(7) 0.059(5) Uani 1 1 d .
H15 H 0.6066 0.3844 1.3181 0.070 Uiso 1 1 calc R
C16 C 0.399(3) 0.2922(11) 1.3541(8) 0.062(5) Uani 1 1 d .
H16A H 0.4544 0.2376 1.3301 0.075 Uiso 1 1 calc R
H16B H 0.2126 0.2766 1.3622 0.075 Uiso 1 1 calc R
C17 C 0.575(3) 0.3157(13) 1.4128(8) 0.088(5) Uani 1 1 d .
H17A H 0.5486 0.3766 1.4328 0.131 Uiso 1 1 calc R
H17B H 0.7617 0.3153 1.4052 0.131 Uiso 1 1 calc R
H17C H 0.5273 0.2702 1.4382 0.131 Uiso 1 1 calc R
C18 C 0.298(3) 0.4549(10) 1.3499(7) 0.071(5) Uani 1 1 d .
H18A H 0.1097 0.4513 1.3355 0.106 Uiso 1 1 calc R
H18B H 0.3969 0.5092 1.3390 0.106 Uiso 1 1 calc R
H18C H 0.3154 0.4592 1.3933 0.106 Uiso 1 1 calc R
O2 O -0.023(2) 0.0731(6) 1.0102(4) 0.044(3) Uani 1 1 d .
C19 C 0.132(3) 0.0046(10) 0.9773(6) 0.041(3) Uani 1 1 d D
H19A H 0.1467 -0.0482 0.9984 0.049 Uiso 1 1 calc R
H19B H 0.3124 0.0331 0.9725 0.049 Uiso 1 1 calc R
C20 C -0.032(3) -0.0256(9) 0.9169(5) 0.043(3) Uani 1 1 d D
H20 H -0.2175 -0.0486 0.9236 0.051 Uiso 1 1 calc R
C21 C 0.089(3) -0.1020(10) 0.8852(6) 0.064(5) Uani 1 1 d D
H21A H 0.1107 -0.1478 0.9118 0.076 Uiso 1 1 calc R
H21B H 0.2681 -0.0785 0.8759 0.076 Uiso 1 1 calc R
C22 C -0.076(3) -0.1493(10) 0.8272(7) 0.080(5) Uani 1 1 d D
H22A H -0.2656 -0.1521 0.8328 0.121 Uiso 1 1 calc R
H22B H -0.0301 -0.2116 0.8168 0.121 Uiso 1 1 calc R
H22C H -0.0372 -0.1145 0.7952 0.121 Uiso 1 1 calc R
C23 C -0.040(5) 0.0557(10) 0.8832(8) 0.091(8) Uani 1 1 d D
H23A H 0.1322 0.0942 0.8905 0.137 Uiso 1 1 calc R
H23B H -0.1793 0.0920 0.8971 0.137 Uiso 1 1 calc R
H23C H -0.0792 0.0330 0.8405 0.137 Uiso 1 1 calc R
C24 C -0.213(2) 0.2337(7) 1.0423(6) 0.027(3) Uani 1 1 d .
H24 H -0.2453 0.1999 1.0032 0.032 Uiso 1 1 calc R
C25 C -0.344(2) 0.3059(9) 1.0546(6) 0.027(3) Uani 1 1 d .
H25 H -0.3001 0.3429 1.0925 0.033 Uiso 1 1 calc R
C26 C -0.549(3) 0.3329(10) 1.0154(7) 0.038(4) Uani 1 1 d .
C27 C -0.620(3) 0.2842(10) 0.9565(7) 0.037(4) Uani 1 1 d .
H27 H -0.5360 0.2323 0.9425 0.045 Uiso 1 1 calc R
C28 C -0.813(3) 0.3136(11) 0.9198(8) 0.045(4) Uani 1 1 d .
H28 H -0.8569 0.2805 0.8807 0.054 Uiso 1 1 calc R
N2 N -0.943(2) 0.3871(9) 0.9367(6) 0.036(3) Uani 1 1 d .
C29 C -0.865(3) 0.4379(9) 0.9900(7) 0.035(3) Uani 1 1 d .
H29 H -0.9366 0.4934 1.0019 0.042 Uiso 1 1 calc R
C30 C -0.672(3) 0.4068(10) 1.0289(7) 0.037(4) Uani 1 1 d .
H30 H -0.6290 0.4417 1.0675 0.044 Uiso 1 1 calc R
N3 N -0.939(2) 0.5065(7) 0.8126(5) 0.0272(19) Uani 1 1 d .
C31 C -0.827(2) 0.4532(8) 0.7703(5) 0.0272(19) Uani 1 1 d .
H31 H -0.8909 0.3896 0.7626 0.033 Uiso 1 1 calc R
C32 C -0.633(2) 0.4831(8) 0.7382(6) 0.034(3) Uani 1 1 d .
H32 H -0.5558 0.4412 0.7111 0.040 Uiso 1 1 calc R
C33 C -0.548(2) 0.5776(7) 0.7460(5) 0.023(2) Uani 1 1 d .
C34 C -0.663(3) 0.6300(8) 0.7907(7) 0.042(4) Uani 1 1 d .
H34 H -0.6018 0.6936 0.8008 0.050 Uiso 1 1 calc R
C35 C -0.864(3) 0.5923(9) 0.8209(6) 0.028(3) Uani 1 1 d .
H35 H -0.9477 0.6316 0.8484 0.034 Uiso 1 1 calc R
C36 C -0.350(2) 0.6179(8) 0.7121(5) 0.029(2) Uani 1 1 d .
H36 H -0.3052 0.6825 0.7203 0.034 Uiso 1 1 calc R
C37 C -0.225(2) 0.5717(7) 0.6702(5) 0.023(2) Uani 1 1 d .
H37 H -0.2712 0.5071 0.6630 0.028 Uiso 1 1 calc R
C38 C -0.029(2) 0.6078(7) 0.6343(5) 0.025(2) Uani 1 1 d .
C39 C 0.074(2) 0.5488(7) 0.5919(5) 0.027(2) Uani 1 1 d .
C40 C 0.275(2) 0.5828(7) 0.5583(6) 0.038(3) Uani 1 1 d .
H40 H 0.3447 0.5422 0.5289 0.045 Uiso 1 1 calc R
C41 C 0.3710(19) 0.6757(8) 0.5686(4) 0.024(2) Uani 1 1 d .
C42 C 0.272(2) 0.7351(7) 0.6133(5) 0.029(2) Uani 1 1 d .
C43 C 0.079(2) 0.7017(8) 0.6474(5) 0.030(2) Uani 1 1 d .
H43 H 0.0203 0.7413 0.6790 0.036 Uiso 1 1 calc R
O3 O -0.0326(17) 0.4595(5) 0.5807(4) 0.047(2) Uani 1 1 d .
C44 C 0.101(2) 0.3927(7) 0.5489(6) 0.039(3) Uani 1 1 d .
H44A H 0.2930 0.4033 0.5630 0.047 Uiso 1 1 calc R
H44B H 0.0826 0.3970 0.5060 0.047 Uiso 1 1 calc R
C45 C -0.016(3) 0.2991(8) 0.5581(6) 0.043(3) Uani 1 1 d .
H45 H -0.2100 0.2949 0.5456 0.052 Uiso 1 1 calc R
C46 C 0.004(3) 0.2899(10) 0.6252(7) 0.052(3) Uani 1 1 d .
H46A H 0.1909 0.2842 0.6383 0.062 Uiso 1 1 calc R
H46B H -0.0420 0.3469 0.6483 0.062 Uiso 1 1 calc R
C47 C -0.169(3) 0.2114(9) 0.6394(8) 0.074(4) Uani 1 1 d .
H47A H -0.3399 0.2040 0.6154 0.111 Uiso 1 1 calc R
H47B H -0.1969 0.2225 0.6817 0.111 Uiso 1 1 calc R
H47C H -0.0834 0.1556 0.6307 0.111 Uiso 1 1 calc R
C48 C 0.078(3) 0.2241(9) 0.5205(7) 0.064(4) Uani 1 1 d .
H48A H 0.0395 0.2301 0.4787 0.096 Uiso 1 1 calc R
H48B H -0.0130 0.1658 0.5277 0.096 Uiso 1 1 calc R
H48C H 0.2699 0.2258 0.5296 0.096 Uiso 1 1 calc R
O4 O 0.3823(19) 0.8250(5) 0.6213(4) 0.053(3) Uani 1 1 d .
C49 C 0.257(3) 0.8903(7) 0.6604(7) 0.049(3) Uani 1 1 d .
H49A H 0.2880 0.8804 0.7021 0.059 Uiso 1 1 calc R
H49B H 0.0631 0.8829 0.6491 0.059 Uiso 1 1 calc R
C50 C 0.381(3) 0.9855(8) 0.6539(8) 0.060(4) Uani 1 1 d .
H50 H 0.5793 0.9912 0.6602 0.072 Uiso 1 1 calc R
C51 C 0.271(4) 1.0582(11) 0.6984(8) 0.078(6) Uani 1 1 d .
H51A H 0.0778 1.0415 0.7002 0.094 Uiso 1 1 calc R
H51B H 0.2990 1.1192 0.6861 0.094 Uiso 1 1 calc R
C52 C 0.425(7) 1.0595(13) 0.7597(9) 0.182(15) Uani 1 1 d .
H52A H 0.3485 1.0081 0.7777 0.273 Uiso 1 1 calc R
H52B H 0.4121 1.1173 0.7857 0.273 Uiso 1 1 calc R
H52C H 0.6123 1.0538 0.7546 0.273 Uiso 1 1 calc R
C53 C 0.292(6) 1.0020(12) 0.5943(11) 0.134(11) Uani 1 1 d .
H53A H 0.1612 0.9509 0.5746 0.202 Uiso 1 1 calc R
H53B H 0.4452 1.0071 0.5709 0.202 Uiso 1 1 calc R
H53C H 0.2113 1.0591 0.5975 0.202 Uiso 1 1 calc R
C54 C 0.582(2) 0.7142(7) 0.5338(6) 0.034(3) Uani 1 1 d .
H54 H 0.6369 0.7782 0.5440 0.040 Uiso 1 1 calc R
C55 C 0.700(2) 0.6709(8) 0.4911(6) 0.038(3) Uani 1 1 d .
H55 H 0.6515 0.6067 0.4796 0.045 Uiso 1 1 calc R
C56 C 0.904(2) 0.7172(7) 0.4606(5) 0.025(2) Uani 1 1 d .
C57 C 1.022(2) 0.6694(7) 0.4185(6) 0.029(3) Uani 1 1 d .
H57 H 0.9756 0.6048 0.4093 0.035 Uiso 1 1 calc R
C58 C 1.212(3) 0.7123(8) 0.3873(7) 0.033(3) Uani 1 1 d .
H58 H 1.2838 0.6766 0.3558 0.040 Uiso 1 1 calc R
N4 N 1.299(2) 0.8038(7) 0.4008(5) 0.033(2) Uani 1 1 d .
C59 C 1.187(3) 0.8498(8) 0.4401(6) 0.033(2) Uani 1 1 d .
H59 H 1.2361 0.9142 0.4485 0.040 Uiso 1 1 calc R
C60 C 0.989(3) 0.8101(7) 0.4728(6) 0.032(3) Uani 1 1 d .
H60 H 0.9151 0.8478 0.5030 0.039 Uiso 1 1 calc R
C61 C 0.498(3) 0.7456(12) 0.0368(9) 0.070(6) Uani 1 1 d .
H61 H 0.6170 0.7000 0.0215 0.084 Uiso 1 1 calc R
Cl5 Cl 0.6143(9) 0.8514(3) 0.0194(2) 0.0639(11) Uani 1 1 d .
Cl6 Cl 0.1757(17) 0.7083(6) 0.0044(5) 0.165(4) Uani 1 1 d .
Cl7 Cl 0.502(2) 0.7513(7) 0.1125(4) 0.177(4) Uani 1 1 d .
C62 C 0.894(4) 0.5846(11) 0.1829(7) 0.070(6) Uani 1 1 d .
H62 H 0.7761 0.6328 0.1936 0.084 Uiso 1 1 calc R
Cl8 Cl 0.8849(10) 0.5687(4) 0.1065(2) 0.0798(15) Uani 1 1 d .
Cl9 Cl 1.1929(7) 0.6252(3) 0.22153(17) 0.0529(10) Uani 1 1 d .
Cl10 Cl 0.7487(18) 0.4858(5) 0.2093(5) 0.144(3) Uani 1 1 d .
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
Cl1 Hg1 Cl2 150.72(14) . .
Cl1 Hg1 N4 99.7(3) . 1_546
Cl2 Hg1 N4 99.2(3) . 1_546
Cl1 Hg1 N1 99.3(3) . .
Cl2 Hg1 N1 100.3(3) . .
N4 Hg1 N1 97.1(4) 1_546 .
N2 Hg2 Cl4 100.6(4) . .
N2 Hg2 Cl3 97.7(4) . .
Cl4 Hg2 Cl3 152.15(16) . .
N2 Hg2 N3 97.6(4) . .
Cl4 Hg2 N3 99.1(3) . .
Cl3 Hg2 N3 99.0(3) . .
C5 N1 C1 118.2(14) . .
C5 N1 Hg1 119.0(11) . .
C1 N1 Hg1 122.7(9) . .
N1 C1 C2 126.4(13) . .
N1 C1 H1 116.8 . .
C2 C1 H1 116.8 . .
C3 C2 C1 116.6(15) . .
C3 C2 H2 121.7 . .
C1 C2 H2 121.7 . .
C2 C3 C4 117.5(13) . .
C2 C3 C6 120.5(14) . .
C4 C3 C6 121.8(12) . .
C3 C4 C5 121.8(14) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.1 . .
N1 C5 C4 119.4(16) . .
N1 C5 H5 120.2 . .
C4 C5 H5 120.4 . .
C7 C6 C3 127.6(13) . .
C7 C6 H6 116.2 . .
C3 C6 H6 116.2 . .
C6 C7 C8 126.3(13) . .
C6 C7 H7 116.9 . .
C8 C7 H7 116.9 . .
C9 C8 C13 120.2(13) . .
C9 C8 C7 117.1(12) . .
C13 C8 C7 122.5(12) . .
C8 C9 O1 118.6(12) . .
C8 C9 C10 116.8(13) . .
O1 C9 C10 124.6(11) . .
C11 C10 C9 123.0(11) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 118.8(12) . .
C10 C11 C24 123.5(10) . .
C12 C11 C24 116.9(12) . .
O2 C12 C13 122.3(13) . .
O2 C12 C11 117.6(12) . .
C13 C12 C11 120.0(13) . .
C12 C13 C8 121.0(13) . .
C12 C13 H13 119.5 . .
C8 C13 H13 119.5 . .
C9 O1 C14 120.0(11) . .
O1 C14 C15 108.1(12) . .
O1 C14 H14A 110.1 . .
C15 C14 H14A 110.0 . .
O1 C14 H14B 110.1 . .
C15 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C16 C15 C18 115.3(16) . .
C16 C15 C14 114.1(14) . .
C18 C15 C14 107.5(12) . .
C16 C15 H15 106.4 . .
C18 C15 H15 106.4 . .
C14 C15 H15 106.4 . .
C15 C16 C17 112.4(15) . .
C15 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
C15 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 O2 C19 118.9(10) . .
O2 C19 C20 104.0(11) . .
O2 C19 H19A 110.9 . .
C20 C19 H19A 111.0 . .
O2 C19 H19B 110.9 . .
C20 C19 H19B 111.0 . .
H19A C19 H19B 109.0 . .
C21 C20 C23 113.5(13) . .
C21 C20 C19 106.9(12) . .
C23 C20 C19 110.3(12) . .
C21 C20 H20 108.7 . .
C23 C20 H20 108.7 . .
C19 C20 H20 108.7 . .
C20 C21 C22 113.3(12) . .
C20 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C20 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.4 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C11 126.1(12) . .
C25 C24 H24 117.0 . .
C11 C24 H24 116.9 . .
C24 C25 C26 126.0(13) . .
C24 C25 H25 117.0 . .
C26 C25 H25 117.0 . .
C27 C26 C30 114.6(14) . .
C27 C26 C25 121.1(14) . .
C30 C26 C25 124.1(14) . .
C28 C27 C26 119.4(14) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.2 . .
C27 C28 N2 123.7(16) . .
C27 C28 H28 118.0 . .
N2 C28 H28 118.2 . .
C29 N2 C28 117.8(12) . .
C29 N2 Hg2 119.5(9) . .
C28 N2 Hg2 122.2(11) . .
N2 C29 C30 118.7(12) . .
N2 C29 H29 120.6 . .
C30 C29 H29 120.7 . .
C26 C30 C29 125.4(15) . .
C26 C30 H30 117.3 . .
C29 C30 H30 117.3 . .
C35 N3 C31 117.5(10) . .
C35 N3 Hg2 122.4(8) . .
C31 N3 Hg2 120.0(7) . .
C32 C31 N3 125.3(11) . .
C32 C31 H31 117.3 . .
N3 C31 H31 117.4 . .
C31 C32 C33 118.4(11) . .
C31 C32 H32 120.8 . .
C33 C32 H32 120.8 . .
C32 C33 C34 114.5(11) . .
C32 C33 C36 123.3(10) . .
C34 C33 C36 122.2(10) . .
C33 C34 C35 122.3(11) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.9 . .
N3 C35 C34 121.6(12) . .
N3 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C37 C36 C33 125.4(10) . .
C37 C36 H36 117.3 . .
C33 C36 H36 117.3 . .
C36 C37 C38 128.2(10) . .
C36 C37 H37 115.9 . .
C38 C37 H37 115.9 . .
C39 C38 C43 120.1(10) . .
C39 C38 C37 119.7(9) . .
C43 C38 C37 119.8(10) . .
C38 C39 O3 118.6(10) . .
C38 C39 C40 120.2(10) . .
O3 C39 C40 121.1(10) . .
C41 C40 C39 119.9(10) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.0 . .
C42 C41 C40 119.7(10) . .
C42 C41 C54 118.8(10) . .
C40 C41 C54 121.4(10) . .
O4 C42 C43 123.6(11) . .
O4 C42 C41 115.7(10) . .
C43 C42 C41 120.7(9) . .
C42 C43 C38 119.2(10) . .
C42 C43 H43 120.4 . .
C38 C43 H43 120.4 . .
C39 O3 C44 120.7(9) . .
O3 C44 C45 109.2(10) . .
O3 C44 H44A 109.8 . .
C45 C44 H44A 109.8 . .
O3 C44 H44B 109.8 . .
C45 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
C44 C45 C48 114.2(12) . .
C44 C45 C46 111.6(11) . .
C48 C45 C46 113.7(11) . .
C44 C45 H45 105.5 . .
C48 C45 H45 105.4 . .
C46 C45 H45 105.4 . .
C47 C46 C45 114.5(13) . .
C47 C46 H46A 108.6 . .
C45 C46 H46A 108.6 . .
C47 C46 H46B 108.6 . .
C45 C46 H46B 108.6 . .
H46A C46 H46B 107.6 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.4 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C42 O4 C49 117.0(9) . .
O4 C49 C50 107.2(11) . .
O4 C49 H49A 110.3 . .
C50 C49 H49A 110.3 . .
O4 C49 H49B 110.3 . .
C50 C49 H49B 110.3 . .
H49A C49 H49B 108.5 . .
C53 C50 C49 107.9(15) . .
C53 C50 C51 106.2(15) . .
C49 C50 C51 109.6(12) . .
C53 C50 H50 111.0 . .
C49 C50 H50 111.0 . .
C51 C50 H50 111.0 . .
C50 C51 C52 106.4(18) . .
C50 C51 H51A 110.5 . .
C52 C51 H51A 110.5 . .
C50 C51 H51B 110.5 . .
C52 C51 H51B 110.5 . .
H51A C51 H51B 108.6 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.4 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C41 128.3(10) . .
C55 C54 H54 115.9 . .
C41 C54 H54 115.9 . .
C54 C55 C56 122.7(11) . .
C54 C55 H55 118.7 . .
C56 C55 H55 118.7 . .
C57 C56 C60 115.8(11) . .
C57 C56 C55 120.1(11) . .
C60 C56 C55 124.1(11) . .
C58 C57 C56 121.4(11) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 N4 122.1(13) . .
C57 C58 H58 118.9 . .
N4 C58 H58 119.0 . .
C59 N4 C58 116.9(12) . .
C59 N4 Hg1 117.2(8) . 1_564
C58 N4 Hg1 125.7(10) . 1_564
N4 C59 C60 123.5(10) . .
N4 C59 H59 118.3 . .
C60 C59 H59 118.3 . .
C56 C60 C59 120.2(11) . .
C56 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
Cl5 C61 Cl6 111.3(9) . .
Cl5 C61 Cl7 110.5(12) . .
Cl6 C61 Cl7 108.8(10) . .
Cl5 C61 H61 108.8 . .
Cl6 C61 H61 108.8 . .
Cl7 C61 H61 108.8 . .
Cl8 C62 Cl9 116.6(10) . .
Cl8 C62 Cl10 112.4(8) . .
Cl9 C62 Cl10 110.5(12) . .
Cl8 C62 H62 105.4 . .
Cl9 C62 H62 105.4 . .
Cl10 C62 H62 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl1 2.345(4) .
Hg1 Cl2 2.359(4) .
Hg1 N4 2.385(12) 1_546
Hg1 N1 2.424(13) .
Hg2 N2 2.342(11) .
Hg2 Cl4 2.375(4) .
Hg2 Cl3 2.388(4) .
Hg2 N3 2.406(11) .
N1 C5 1.300(17) .
N1 C1 1.299(19) .
C1 C2 1.33(2) .
C1 H1 0.9500 .
C2 C3 1.389(18) .
C2 H2 0.9500 .
C3 C4 1.33(2) .
C3 C6 1.501(19) .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.300(19) .
C6 H6 0.9500 .
C7 C8 1.49(2) .
C7 H7 0.9500 .
C8 C9 1.372(16) .
C8 C13 1.41(2) .
C9 O1 1.366(16) .
C9 C10 1.475(16) .
C10 C11 1.325(17) .
C10 H10 0.9500 .
C11 C12 1.418(17) .
C11 C24 1.452(17) .
C12 O2 1.320(15) .
C12 C13 1.38(2) .
C13 H13 0.9500 .
O1 C14 1.342(18) .
C14 C15 1.60(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.42(2) .
C15 C18 1.587(18) .
C15 H15 1.0000 .
C16 C17 1.52(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O2 C19 1.507(18) .
C19 C20 1.533(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.473(14) .
C20 C23 1.534(15) .
C20 H20 1.0000 .
C21 C22 1.539(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.335(16) .
C24 H24 0.9500 .
C25 C26 1.454(19) .
C25 H25 0.9500 .
C26 C27 1.43(2) .
C26 C30 1.33(2) .
C27 C28 1.39(2) .
C27 H27 0.9500 .
C28 N2 1.36(2) .
C28 H28 0.9500 .
N2 C29 1.338(19) .
C29 C30 1.44(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N3 C35 1.272(16) .
N3 C31 1.356(12) .
C31 C32 1.354(16) .
C31 H31 0.9500 .
C32 C33 1.404(14) .
C32 H32 0.9500 .
C33 C34 1.397(18) .
C33 C36 1.450(16) .
C34 C35 1.39(2) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.336(15) .
C36 H36 0.9500 .
C37 C38 1.451(14) .
C37 H37 0.9500 .
C38 C39 1.382(14) .
C38 C43 1.421(14) .
C39 O3 1.356(12) .
C39 C40 1.423(17) .
C40 C41 1.391(14) .
C40 H40 0.9500 .
C41 C42 1.409(15) .
C41 C54 1.499(16) .
C42 O4 1.370(12) .
C42 C43 1.398(15) .
C43 H43 0.9500 .
O3 C44 1.411(13) .
C44 C45 1.505(15) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C48 1.45(2) .
C45 C46 1.558(19) .
C45 H45 1.0000 .
C46 C47 1.474(18) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O4 C49 1.454(14) .
C49 C50 1.518(16) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C53 1.47(3) .
C50 C51 1.55(2) .
C50 H50 1.0000 .
C51 C52 1.55(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.311(18) .
C54 H54 0.9500 .
C55 C56 1.461(17) .
C55 H55 0.9500 .
C56 C57 1.332(17) .
C56 C60 1.381(15) .
C57 C58 1.40(2) .
C57 H57 0.9500 .
C58 N4 1.364(16) .
C58 H58 0.9500 .
N4 C59 1.259(15) .
N4 Hg1 2.385(12) 1_564
C59 C60 1.429(19) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 Cl5 1.735(18) .
C61 Cl6 1.740(18) .
C61 Cl7 1.72(2) .
C61 H61 1.0000 .
C62 Cl8 1.725(16) .
C62 Cl9 1.696(18) .
C62 Cl10 1.780(19) .
C62 H62 1.0000 .
