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#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565031.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_1565031
loop_
_publ_author_name
'Correia, Bruna B.'
'Brown, Thomas R.'
'Reibenspies, Joseph H.'
'Lee, Hee-Seung'
'Hancock, Robert D.'
_publ_section_title
;
 Exciplex formation as an approach to selective Copper(II) fluorescent
 sensors
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119544
_journal_paper_doi               10.1016/j.ica.2020.119544
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C38 H47 Hg N5, 2(Cl O4)'
_chemical_formula_sum            'C38 H47 Cl2 Hg N5 O8'
_chemical_formula_weight         973.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 101.236(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8207(7)
_cell_length_b                   13.2099(7)
_cell_length_c                   23.1330(12)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.29
_cell_volume                     3842.7(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker CCD detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'grraphite optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1884
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83419
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.293
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              tube
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.203
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.7831.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+26.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5480
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119544.cif
_cod_data_source_block           rh135
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C152 H188 Cl8 Hg4 N20 O32'
_cod_original_formula_weight         3893.17
_cod_original_formula_moiety         '4(C38 H47 Hg N5), 8(Cl O4)'
_cod_original_formula_units_Z            1
_cod_database_code               1565031
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.641
_shelx_estimated_absorpt_t_min   0.352
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B),
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.23117(3) 0.71001(3) 0.39458(2) 0.02457(16) Uani 1 1 d . . . . .
N1 N 0.2212(7) 0.5913(6) 0.4708(3) 0.0241(18) Uani 1 1 d . . . . .
N2 N 0.1137(7) 0.5825(6) 0.3425(3) 0.0256(19) Uani 1 1 d . . . . .
N3 N 0.3082(6) 0.6786(6) 0.3089(3) 0.0236(18) Uani 1 1 d . . . . .
N4 N 0.4119(6) 0.6901(6) 0.4370(3) 0.0243(19) Uani 1 1 d . . . . .
N1A N 0.1307(7) 0.8440(7) 0.3593(4) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.4157(8) 0.5924(8) 0.4685(4) 0.027(2) Uani 1 1 d . . . . .
H1A H 0.4865 0.5845 0.4942 0.032 Uiso 1 1 calc R . . . .
H1B H 0.4062 0.5366 0.4393 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3311(8) 0.5844(8) 0.5055(4) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.3395 0.5190 0.5268 0.032 Uiso 1 1 calc R . . . .
H2B H 0.3420 0.6392 0.5353 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1873(9) 0.4967(8) 0.4386(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.1688 0.4460 0.4665 0.037 Uiso 1 1 calc R . . . .
H3B H 0.2474 0.4693 0.4222 0.037 Uiso 1 1 calc R . . . .
C4 C 0.0906(8) 0.5124(8) 0.3878(4) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.0687 0.4463 0.3693 0.033 Uiso 1 1 calc R . . . .
H4B H 0.0304 0.5393 0.4042 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1778(8) 0.5350(8) 0.3038(4) 0.028(2) Uani 1 1 d . . . . .
H5A H 0.1314 0.4905 0.2753 0.034 Uiso 1 1 calc R . . . .
H5B H 0.2329 0.4920 0.3279 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2320(8) 0.6112(8) 0.2697(4) 0.024(2) Uani 1 1 d . . . . .
H6A H 0.2706 0.5739 0.2432 0.029 Uiso 1 1 calc R . . . .
H6B H 0.1769 0.6533 0.2449 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4064(7) 0.6263(8) 0.3344(4) 0.023(2) Uani 1 1 d . . . . .
H7A H 0.4503 0.6190 0.3039 0.028 Uiso 1 1 calc R . . . .
H7B H 0.3888 0.5575 0.3465 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4708(8) 0.6804(8) 0.3871(4) 0.028(2) Uani 1 1 d . . . . .
H8A H 0.5377 0.6428 0.4010 0.033 Uiso 1 1 calc R . . . .
H8B H 0.4896 0.7488 0.3750 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1471(8) 0.6194(8) 0.5111(4) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.0729 0.6071 0.4906 0.035 Uiso 1 1 calc R . . . .
H9B H 0.1615 0.5752 0.5463 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1579(8) 0.7278(8) 0.5305(5) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.2227(9) 0.7573(9) 0.5827(5) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.2634 0.7082 0.6074 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2285(10) 0.8578(11) 0.5990(5) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.2714 0.8775 0.6355 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1723(10) 0.9293(10) 0.5626(6) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.1789 0.9988 0.5733 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1062(9) 0.9012(9) 0.5105(5) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.0661 0.9508 0.4860 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0992(9) 0.8012(9) 0.4947(5) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.0539 0.7815 0.4589 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0120(8) 0.6295(8) 0.3098(4) 0.029(2) Uani 1 1 d . . . . .
H16A H -0.0196 0.6703 0.3379 0.035 Uiso 1 1 calc R . . . .
H16B H 0.0294 0.6762 0.2796 0.035 Uiso 1 1 calc R . . . .
C17 C -0.0693(8) 0.5548(8) 0.2803(4) 0.028(2) Uani 1 1 d . . . . .
C18 C -0.0680(8) 0.5161(8) 0.2238(5) 0.032(2) Uani 1 1 d . . . . .
H18 H -0.0157 0.5387 0.2028 0.038 Uiso 1 1 calc R . . . .
C19 C -0.1431(9) 0.4451(9) 0.1985(5) 0.036(3) Uani 1 1 d . . . . .
H19 H -0.1411 0.4189 0.1605 0.043 Uiso 1 1 calc R . . . .
C20 C -0.2203(9) 0.4121(9) 0.2279(5) 0.037(3) Uani 1 1 d . . . . .
H20 H -0.2705 0.3626 0.2105 0.044 Uiso 1 1 calc R . . . .
C21 C -0.2249(9) 0.4514(9) 0.2831(5) 0.037(3) Uani 1 1 d . . . . .
H21 H -0.2791 0.4300 0.3031 0.044 Uiso 1 1 calc R . . . .
C22 C -0.1507(9) 0.5211(9) 0.3085(4) 0.037(3) Uani 1 1 d . . . . .
H22 H -0.1544 0.5473 0.3463 0.044 Uiso 1 1 calc R . . . .
C23 C 0.3251(9) 0.7745(7) 0.2781(4) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.3706 0.8198 0.3065 0.033 Uiso 1 1 calc R . . . .
H23B H 0.2555 0.8085 0.2656 0.033 Uiso 1 1 calc R . . . .
C24 C 0.3761(8) 0.7616(8) 0.2242(4) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.4836(9) 0.7599(8) 0.2284(5) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.5285 0.7684 0.2660 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5299(10) 0.7459(9) 0.1784(5) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.6050 0.7432 0.1823 0.044 Uiso 1 1 calc R . . . .
C27 C 0.4643(10) 0.7361(8) 0.1239(5) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.4938 0.7270 0.0896 0.042 Uiso 1 1 calc R . . . .
C28 C 0.3542(10) 0.7397(8) 0.1194(4) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.3093 0.7333 0.0817 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3092(9) 0.7523(8) 0.1684(4) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.2341 0.7546 0.1646 0.030 Uiso 1 1 calc R . . . .
C30 C 0.4624(8) 0.7719(7) 0.4784(4) 0.027(2) Uani 1 1 d . . . . .
H30A H 0.4356 0.7669 0.5156 0.032 Uiso 1 1 calc R . . . .
H30B H 0.5403 0.7611 0.4877 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4399(8) 0.8752(8) 0.4531(4) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.5161(8) 0.9331(8) 0.4336(4) 0.027(2) Uani 1 1 d . . . . .
H32 H 0.5849 0.9056 0.4345 0.032 Uiso 1 1 calc R . . . .
C33 C 0.4936(9) 1.0311(8) 0.4127(4) 0.029(2) Uani 1 1 d . . . . .
H33 H 0.5471 1.0708 0.4005 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3933(9) 1.0701(9) 0.4100(5) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.3771 1.1359 0.3942 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3165(9) 1.0151(8) 0.4297(5) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.2477 1.0431 0.4281 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3396(8) 0.9185(8) 0.4520(4) 0.029(2) Uani 1 1 d . . . . .
H36 H 0.2870 0.8812 0.4666 0.035 Uiso 1 1 calc R . . . .
C1A C 0.0708(9) 0.9039(9) 0.3388(4) 0.030(2) Uani 1 1 d . . . . .
C2A C -0.0035(10) 0.9831(9) 0.3145(5) 0.043(3) Uani 1 1 d . . . . .
H2AA H -0.0274 0.9720 0.2721 0.064 Uiso 1 1 calc GR . . . .
H2AB H 0.0318 1.0491 0.3211 0.064 Uiso 1 1 calc GR . . . .
H2AC H -0.0649 0.9816 0.3339 0.064 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.1928(3) 0.7413(3) 0.42374(14) 0.0480(8) Uani 1 1 d . . . . .
O1 O -0.2198(15) 0.7985(11) 0.4695(5) 0.132(7) Uani 1 1 d . . . . .
O2 O -0.1300(6) 0.6543(6) 0.4447(4) 0.048(2) Uani 1 1 d . . . . .
O3 O -0.1284(8) 0.8078(7) 0.3949(5) 0.067(3) Uani 1 1 d . . . . .
O4 O -0.2822(7) 0.7134(8) 0.3794(5) 0.073(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0218(2) 0.8540(2) 0.15637(11) 0.0298(6) Uani 1 1 d . . . . .
O5 O 0.0933(7) 0.8754(7) 0.2110(3) 0.052(2) Uani 1 1 d . . . . .
O6 O -0.0134(9) 0.7515(7) 0.1569(5) 0.068(3) Uani 1 1 d . . . . .
O7 O -0.0664(6) 0.9230(6) 0.1500(3) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.0768(6) 0.8687(6) 0.1084(3) 0.0397(19) 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'
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'
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'
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
N1 Hg1 N2 78.0(3) . .
N1 Hg1 N3 125.7(3) . .
N3 Hg1 N2 77.7(3) . .
N4 Hg1 N1 78.9(3) . .
N4 Hg1 N2 126.7(3) . .
N4 Hg1 N3 78.2(3) . .
N1A Hg1 N1 132.7(3) . .
N1A Hg1 N2 96.4(3) . .
N1A Hg1 N3 97.7(3) . .
N1A Hg1 N4 133.6(3) . .
C2 N1 Hg1 105.0(6) . .
C2 N1 C9 109.1(7) . .
C3 N1 Hg1 103.7(5) . .
C3 N1 C2 112.1(8) . .
C3 N1 C9 111.3(8) . .
C9 N1 Hg1 115.4(6) . .
C4 N2 Hg1 106.0(5) . .
C4 N2 C16 110.0(8) . .
C5 N2 Hg1 103.5(6) . .
C5 N2 C4 112.3(8) . .
C5 N2 C16 113.7(7) . .
C16 N2 Hg1 110.9(6) . .
C6 N3 Hg1 106.0(6) . .
C7 N3 Hg1 102.0(5) . .
C7 N3 C6 112.0(8) . .
C7 N3 C23 113.8(8) . .
C23 N3 Hg1 111.5(6) . .
C23 N3 C6 110.9(7) . .
C1 N4 Hg1 103.8(6) . .
C1 N4 C8 109.3(8) . .
C1 N4 C30 110.2(7) . .
C8 N4 Hg1 106.9(5) . .
C8 N4 C30 109.4(8) . .
C30 N4 Hg1 116.9(6) . .
C1A N1A Hg1 171.9(9) . .
N4 C1 H1A 109.1 . .
N4 C1 H1B 109.1 . .
N4 C1 C2 112.5(8) . .
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
N1 C2 C1 113.6(8) . .
N1 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C1 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N1 C3 H3A 109.1 . .
N1 C3 H3B 109.1 . .
N1 C3 C4 112.5(8) . .
H3A C3 H3B 107.8 . .
C4 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
N2 C4 C3 112.5(8) . .
N2 C4 H4A 109.1 . .
N2 C4 H4B 109.1 . .
C3 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
N2 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
N2 C5 C6 113.5(8) . .
H5A C5 H5B 107.7 . .
C6 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
N3 C6 C5 113.0(7) . .
N3 C6 H6A 109.0 . .
N3 C6 H6B 109.0 . .
C5 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N3 C7 H7A 108.9 . .
N3 C7 H7B 108.9 . .
N3 C7 C8 113.3(8) . .
H7A C7 H7B 107.7 . .
C8 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
N4 C8 C7 112.5(8) . .
N4 C8 H8A 109.1 . .
N4 C8 H8B 109.1 . .
C7 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N1 C9 H9A 109.0 . .
N1 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C10 C9 N1 112.9(8) . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
C11 C10 C9 122.5(10) . .
C11 C10 C15 119.0(10) . .
C15 C10 C9 118.5(10) . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.2(11) . .
C12 C11 H11 119.9 . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.0(11) . .
C13 C12 H12 120.0 . .
C12 C13 H13 119.7 . .
C12 C13 C14 120.6(12) . .
C14 C13 H13 119.7 . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.4(11) . .
C15 C14 H14 120.3 . .
C10 C15 H15 119.6 . .
C14 C15 C10 120.7(11) . .
C14 C15 H15 119.6 . .
N2 C16 H16A 108.7 . .
N2 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C17 C16 N2 114.4(9) . .
C17 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C18 C17 C16 122.0(10) . .
C18 C17 C22 117.4(10) . .
C22 C17 C16 120.6(9) . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.3(11) . .
C19 C18 H18 119.8 . .
C18 C19 H19 119.6 . .
C20 C19 C18 120.7(11) . .
C20 C19 H19 119.6 . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.0(11) . .
C21 C20 H20 120.0 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.7(11) . .
C22 C21 H21 120.1 . .
C17 C22 H22 119.1 . .
C21 C22 C17 121.9(10) . .
C21 C22 H22 119.1 . .
N3 C23 H23A 108.5 . .
N3 C23 H23B 108.5 . .
N3 C23 C24 114.9(8) . .
H23A C23 H23B 107.5 . .
C24 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C25 C24 C23 122.1(9) . .
C25 C24 C29 119.4(9) . .
C29 C24 C23 118.5(9) . .
C24 C25 H25 119.2 . .
C24 C25 C26 121.6(10) . .
C26 C25 H25 119.2 . .
C25 C26 H26 120.5 . .
C27 C26 C25 118.9(11) . .
C27 C26 H26 120.5 . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.5(10) . .
C28 C27 H27 120.3 . .
C27 C28 H28 119.3 . .
C29 C28 C27 121.5(10) . .
C29 C28 H28 119.3 . .
C24 C29 H29 120.4 . .
C28 C29 C24 119.1(10) . .
C28 C29 H29 120.4 . .
N4 C30 H30A 109.1 . .
N4 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
C31 C30 N4 112.5(8) . .
C31 C30 H30A 109.1 . .
C31 C30 H30B 109.1 . .
C32 C31 C30 122.6(9) . .
C32 C31 C36 118.1(9) . .
C36 C31 C30 119.2(9) . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.0(10) . .
C33 C32 H32 119.5 . .
C32 C33 H33 120.2 . .
C34 C33 C32 119.6(10) . .
C34 C33 H33 120.2 . .
C33 C34 H34 119.6 . .
C35 C34 C33 120.8(10) . .
C35 C34 H34 119.6 . .
C34 C35 H35 120.1 . .
C34 C35 C36 119.7(11) . .
C36 C35 H35 120.1 . .
C31 C36 H36 119.6 . .
C35 C36 C31 120.7(10) . .
C35 C36 H36 119.6 . .
N1A C1A C2A 177.6(12) . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
O1 Cl1 O2 112.5(7) . .
O1 Cl1 O3 105.5(9) . .
O1 Cl1 O4 113.6(9) . .
O2 Cl1 O3 108.0(6) . .
O4 Cl1 O2 110.8(6) . .
O4 Cl1 O3 105.9(6) . .
O5 Cl2 O8 109.0(5) . .
O6 Cl2 O5 109.1(6) . .
O6 Cl2 O7 111.0(6) . .
O6 Cl2 O8 109.7(5) . .
O7 Cl2 O5 108.7(5) . .
O7 Cl2 O8 109.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.381(8) .
Hg1 N2 2.418(8) .
Hg1 N3 2.418(8) .
Hg1 N4 2.348(8) .
Hg1 N1A 2.247(9) .
N1 C2 1.483(12) .
N1 C3 1.476(13) .
N1 C9 1.502(13) .
N2 C4 1.470(12) .
N2 C5 1.470(13) .
N2 C16 1.508(13) .
N3 C6 1.491(12) .
N3 C7 1.456(12) .
N3 C23 1.489(12) .
N4 C1 1.477(12) .
N4 C8 1.502(12) .
N4 C30 1.503(12) .
N1A C1A 1.140(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.511(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.546(14) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.526(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.513(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.499(14) .
C10 C11 1.381(15) .
C10 C15 1.397(15) .
C11 H11 0.9500 .
C11 C12 1.378(18) .
C12 H12 0.9500 .
C12 C13 1.373(18) .
C13 H13 0.9500 .
C13 C14 1.382(17) .
C14 H14 0.9500 .
C14 C15 1.369(16) .
C15 H15 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.499(14) .
C17 C18 1.407(14) .
C17 C22 1.408(15) .
C18 H18 0.9500 .
C18 C19 1.389(15) .
C19 H19 0.9500 .
C19 C20 1.378(16) .
C20 H20 0.9500 .
C20 C21 1.388(15) .
C21 H21 0.9500 .
C21 C22 1.371(16) .
C22 H22 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.526(14) .
C24 C25 1.364(15) .
C24 C29 1.409(14) .
C25 H25 0.9500 .
C25 C26 1.411(15) .
C26 H26 0.9500 .
C26 C27 1.379(17) .
C27 H27 0.9500 .
C27 C28 1.396(16) .
C28 H28 0.9500 .
C28 C29 1.378(14) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.490(14) .
C31 C32 1.385(14) .
C31 C36 1.402(14) .
C32 H32 0.9500 .
C32 C33 1.393(14) .
C33 H33 0.9500 .
C33 C34 1.374(15) .
C34 H34 0.9500 .
C34 C35 1.371(16) .
C35 H35 0.9500 .
C35 C36 1.387(14) .
C36 H36 0.9500 .
C1A C2A 1.451(15) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
Cl1 O1 1.399(11) .
Cl1 O2 1.433(8) .
Cl1 O3 1.453(10) .
Cl1 O4 1.429(10) .
Cl2 O5 1.437(8) .
Cl2 O6 1.428(9) .
Cl2 O7 1.437(8) .
Cl2 O8 1.439(8) .
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
Hg1 N1 C2 C1 -35.9(9) . . . .
Hg1 N1 C3 C4 -48.9(9) . . . .
Hg1 N1 C9 C10 -44.9(10) . . . .
Hg1 N2 C4 C3 -35.9(9) . . . .
Hg1 N2 C5 C6 -48.0(8) . . . .
Hg1 N2 C16 C17 -175.2(7) . . . .
Hg1 N3 C6 C5 -35.7(9) . . . .
Hg1 N3 C7 C8 -49.9(8) . . . .
Hg1 N3 C23 C24 178.6(7) . . . .
Hg1 N4 C1 C2 -47.6(9) . . . .
Hg1 N4 C8 C7 -33.8(9) . . . .
Hg1 N4 C30 C31 -49.1(10) . . . .
N1 C3 C4 N2 62.1(11) . . . .
N1 C9 C10 C11 -94.3(12) . . . .
N1 C9 C10 C15 86.4(12) . . . .
N2 C5 C6 N3 61.5(11) . . . .
N2 C16 C17 C18 -85.0(12) . . . .
N2 C16 C17 C22 95.3(12) . . . .
N3 C7 C8 N4 61.5(11) . . . .
N3 C23 C24 C25 -87.5(13) . . . .
N3 C23 C24 C29 93.1(11) . . . .
N4 C1 C2 N1 61.1(11) . . . .
N4 C30 C31 C32 -107.0(11) . . . .
N4 C30 C31 C36 76.7(11) . . . .
C1 N4 C8 C7 78.0(10) . . . .
C1 N4 C30 C31 -167.3(8) . . . .
C2 N1 C3 C4 -161.6(8) . . . .
C2 N1 C9 C10 73.0(10) . . . .
C3 N1 C2 C1 76.1(10) . . . .
C3 N1 C9 C10 -162.7(8) . . . .
C4 N2 C5 C6 -161.9(8) . . . .
C4 N2 C16 C17 -58.3(11) . . . .
C5 N2 C4 C3 76.4(10) . . . .
C5 N2 C16 C17 68.7(11) . . . .
C6 N3 C7 C8 -162.9(8) . . . .
C6 N3 C23 C24 -63.5(11) . . . .
C7 N3 C6 C5 74.8(10) . . . .
C7 N3 C23 C24 63.9(11) . . . .
C8 N4 C1 C2 -161.4(8) . . . .
C8 N4 C30 C31 72.6(10) . . . .
C9 N1 C2 C1 -160.1(8) . . . .
C9 N1 C3 C4 75.8(10) . . . .
C9 C10 C11 C12 -178.9(10) . . . .
C9 C10 C15 C14 179.9(10) . . . .
C10 C11 C12 C13 -2.0(17) . . . .
C11 C10 C15 C14 0.6(16) . . . .
C11 C12 C13 C14 2.7(17) . . . .
C12 C13 C14 C15 -1.7(17) . . . .
C13 C14 C15 C10 0.0(16) . . . .
C15 C10 C11 C12 0.4(16) . . . .
C16 N2 C4 C3 -155.9(8) . . . .
C16 N2 C5 C6 72.4(10) . . . .
C16 C17 C18 C19 178.4(10) . . . .
C16 C17 C22 C21 -178.7(10) . . . .
C17 C18 C19 C20 0.7(17) . . . .
C18 C17 C22 C21 1.6(17) . . . .
C18 C19 C20 C21 1.1(17) . . . .
C19 C20 C21 C22 -1.6(17) . . . .
C20 C21 C22 C17 0.2(18) . . . .
C22 C17 C18 C19 -2.0(15) . . . .
C23 N3 C6 C5 -156.9(8) . . . .
C23 N3 C7 C8 70.3(10) . . . .
C23 C24 C25 C26 178.7(10) . . . .
C23 C24 C29 C28 -179.4(9) . . . .
C24 C25 C26 C27 1.6(17) . . . .
C25 C24 C29 C28 1.2(16) . . . .
C25 C26 C27 C28 -0.4(17) . . . .
C26 C27 C28 C29 -0.4(16) . . . .
C27 C28 C29 C24 -0.1(16) . . . .
C29 C24 C25 C26 -2.0(16) . . . .
C30 N4 C1 C2 78.4(10) . . . .
C30 N4 C8 C7 -161.3(8) . . . .
C30 C31 C32 C33 -177.1(9) . . . .
C30 C31 C36 C35 179.0(9) . . . .
C31 C32 C33 C34 -1.7(15) . . . .
C32 C31 C36 C35 2.6(14) . . . .
C32 C33 C34 C35 2.6(16) . . . .
C33 C34 C35 C36 -0.9(16) . . . .
C34 C35 C36 C31 -1.8(16) . . . .
C36 C31 C32 C33 -0.8(14) . . . .
