#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052881.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_7052881
loop_
_publ_author_name
'Patra, Subrata'
'Gunupuru, Ravi'
'Lo, Rabindranath'
'Suresh, E.'
'Ganguly, Bishwajit'
'Paul, Parimal'
_publ_section_title
;
 Cation-induced fluorescent excimer emission in calix[4]arene-chemosensors
 bearing quinoline as a fluorogenic unit: experimental, molecular modeling
 and crystallographic studies
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              988
_journal_paper_doi               10.1039/c2nj20904g
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C51 H44 Cl4 Hg2 N4 O7'
_chemical_formula_weight         1367.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4628(9)
_cell_length_b                   24.0204(16)
_cell_length_c                   13.4669(9)
_cell_measurement_reflns_used    4413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.30
_cell_volume                     4860.9(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'Omega-Phi scan'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24328
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    6.586
_exptl_absorpt_correction_T_max  0.5054
_exptl_absorpt_correction_T_min  0.2198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.394
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1235P)²+1.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                6537
_reflns_number_total             10494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20904g.txt
_cod_data_source_block           Hgcomplex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.65256(3) 0.851753(17) 0.76424(4) 0.05738(17) Uani 1 d .
Hg2 Hg 0.41742(3) 0.51948(2) 0.57859(4) 0.0682(2) Uani 1 d .
Cl1 Cl 0.3327(3) 0.43769(15) 0.5660(3) 0.0887(11) Uani 1 d .
Cl2 Cl 0.57921(19) 0.48225(11) 0.6319(2) 0.0632(7) Uani 1 d .
Cl3 Cl 0.7905(2) 0.82291(14) 0.8576(3) 0.0731(9) Uani 1 d .
Cl4 Cl 0.5453(3) 0.89106(17) 0.6362(3) 0.0880(11) Uani 1 d .
O1 O 0.8230(4) 0.6526(3) 0.9093(5) 0.0463(16) Uani 1 d .
H1C H 0.8334 0.6628 0.8552 0.069 Uiso 1 calc R
O2 O 0.7298(4) 0.5488(2) 0.9061(5) 0.0420(15) Uani 1 d .
O3 O 0.7902(5) 0.5610(2) 0.7319(5) 0.0495(17) Uani 1 d .
H3C H 0.7551 0.5495 0.7642 0.074 Uiso 1 calc R
O4 O 0.8378(4) 0.6753(3) 0.7097(5) 0.0422(15) Uani 1 d .
O5 O 0.4996(5) 0.5657(3) 0.8746(8) 0.073(2) Uani 1 d .
O6 O 0.6787(4) 0.7723(3) 0.5965(6) 0.0527(17) Uani 1 d .
N1 N 0.6109(5) 0.6292(3) 0.8830(6) 0.0426(18) Uani 1 d .
H1A H 0.6674 0.6320 0.8897 0.051 Uiso 1 calc R
N2 N 0.5705(6) 0.7772(3) 0.8393(6) 0.0470(19) Uani 1 d .
N3 N 0.6657(5) 0.6799(3) 0.6260(6) 0.0405(18) Uani 1 d .
H3A H 0.6965 0.6501 0.6423 0.049 Uiso 1 calc R
N4 N 0.4550(6) 0.6076(4) 0.5931(7) 0.053(2) Uani 1 d .
C1 C 0.9589(6) 0.7051(4) 0.9759(8) 0.044(2) Uani 1 d .
C2 C 1.0228(6) 0.7191(4) 1.0619(9) 0.050(3) Uani 1 d .
H2 H 1.0670 0.7441 1.0555 0.060 Uiso 1 calc R
C3 C 1.0241(7) 0.6974(4) 1.1582(10) 0.058(3) Uani 1 d .
H3 H 1.0674 0.7082 1.2153 0.070 Uiso 1 calc R
C4 C 0.9579(7) 0.6586(4) 1.1665(9) 0.052(3) Uani 1 d .
H4 H 0.9594 0.6427 1.2299 0.062 Uiso 1 calc R
C5 C 0.8915(6) 0.6433(4) 1.0844(8) 0.042(2) Uani 1 d .
C6 C 0.8921(6) 0.6672(4) 0.9882(8) 0.043(2) Uani 1 d .
C7 C 0.8246(6) 0.5991(4) 1.0949(7) 0.0361(19) Uani 1 d .
H7A H 0.7661 0.6101 1.0558 0.043 Uiso 1 calc R
H7B H 0.8223 0.5961 1.1660 0.043 Uiso 1 calc R
C8 C 0.8489(6) 0.5425(4) 1.0569(7) 0.038(2) Uani 1 d .
C9 C 0.9208(7) 0.5142(4) 1.1121(8) 0.045(2) Uani 1 d .
H9 H 0.9528 0.5290 1.1736 0.054 Uiso 1 calc R
C10 C 0.9473(6) 0.4633(4) 1.0780(8) 0.044(2) Uani 1 d .
H10 H 0.9950 0.4436 1.1175 0.053 Uiso 1 calc R
C11 C 0.9018(6) 0.4432(4) 0.9857(8) 0.045(2) Uani 1 d .
H11 H 0.9203 0.4099 0.9619 0.054 Uiso 1 calc R
C12 C 0.8289(6) 0.4706(4) 0.9262(8) 0.041(2) Uani 1 d .
C13 C 0.8032(5) 0.5204(3) 0.9649(7) 0.0354(19) Uani 1 d .
C14 C 0.7825(7) 0.4482(4) 0.8212(7) 0.046(2) Uani 1 d .
H14A H 0.7780 0.4080 0.8261 0.056 Uiso 1 calc R
H14B H 0.7223 0.4629 0.8036 0.056 Uiso 1 calc R
C15 C 0.8264(6) 0.4614(4) 0.7346(7) 0.040(2) Uani 1 d .
C16 C 0.8650(7) 0.4197(4) 0.6900(8) 0.053(3) Uani 1 d .
H16 H 0.8638 0.3836 0.7145 0.063 Uiso 1 calc R
C17 C 0.9057(8) 0.4292(5) 0.6100(10) 0.065(3) Uani 1 d .
H17 H 0.9298 0.3999 0.5804 0.078 Uiso 1 calc R
C18 C 0.9096(7) 0.4833(5) 0.5751(9) 0.059(3) Uani 1 d .
H18 H 0.9369 0.4903 0.5218 0.070 Uiso 1 calc R
C19 C 0.8726(7) 0.5276(4) 0.6196(8) 0.050(2) Uani 1 d .
C20 C 0.8296(6) 0.5166(4) 0.6953(8) 0.042(2) Uani 1 d .
C21 C 0.8830(7) 0.5871(5) 0.5850(8) 0.051(3) Uani 1 d .
H21A H 0.9010 0.5863 0.5207 0.062 Uiso 1 calc R
H21B H 0.8259 0.6058 0.5734 0.062 Uiso 1 calc R
C22 C 0.9503(7) 0.6194(4) 0.6619(8) 0.047(2) Uani 1 d .
C23 C 1.0414(7) 0.6066(5) 0.6771(8) 0.054(3) Uani 1 d .
H23 H 1.0593 0.5799 0.6361 0.065 Uiso 1 calc R
C24 C 1.1047(7) 0.6331(5) 0.7520(10) 0.058(3) Uani 1 d .
H24 H 1.1647 0.6245 0.7603 0.069 Uiso 1 calc R
C25 C 1.0789(7) 0.6724(4) 0.8147(8) 0.049(2) Uani 1 d .
H25 H 1.1217 0.6893 0.8660 0.059 Uiso 1 calc R
C26 C 0.9902(6) 0.6868(4) 0.8018(8) 0.042(2) Uani 1 d .
C27 C 0.9296(6) 0.6603(4) 0.7240(9) 0.046(2) Uani 1 d .
C28 C 0.9624(6) 0.7281(4) 0.8716(9) 0.049(2) Uani 1 d .
H28A H 0.9040 0.7423 0.8385 0.059 Uiso 1 calc R
H28B H 1.0036 0.7592 0.8814 0.059 Uiso 1 calc R
C29 C 0.6454(6) 0.5309(4) 0.9196(9) 0.050(3) Uani 1 d .
H29A H 0.6504 0.5211 0.9906 0.060 Uiso 1 calc R
H29B H 0.6262 0.4982 0.8781 0.060 Uiso 1 calc R
C30 C 0.5774(7) 0.5769(4) 0.8889(8) 0.050(2) Uani 1 d .
C31 C 0.5608(7) 0.6787(4) 0.8667(8) 0.047(2) Uani 1 d .
C32 C 0.6076(6) 0.7272(4) 0.8541(7) 0.040(2) Uani 1 d .
H32 H 0.6680 0.7241 0.8563 0.047 Uiso 1 calc R
C33 C 0.4802(6) 0.7822(4) 0.8370(7) 0.045(2) Uani 1 d .
C34 C 0.4415(7) 0.8347(4) 0.8310(8) 0.050(2) Uani 1 d .
H34 H 0.4756 0.8664 0.8288 0.060 Uiso 1 calc R
C35 C 0.3514(8) 0.8395(5) 0.8283(9) 0.061(3) Uani 1 d .
H35 H 0.3255 0.8746 0.8258 0.074 Uiso 1 calc R
C36 C 0.2994(7) 0.7920(5) 0.8293(8) 0.054(3) Uani 1 d .
H36 H 0.2386 0.7956 0.8243 0.065 Uiso 1 calc R
C37 C 0.3372(7) 0.7407(4) 0.8375(8) 0.050(2) Uani 1 d .
H37 H 0.3020 0.7095 0.8387 0.060 Uiso 1 calc R
C38 C 0.4297(6) 0.7340(4) 0.8443(7) 0.046(2) Uani 1 d .
C39 C 0.4724(6) 0.6816(4) 0.8583(7) 0.045(2) Uani 1 d .
H39 H 0.4397 0.6494 0.8615 0.054 Uiso 1 calc R
C40 C 0.8107(6) 0.7212(4) 0.6407(8) 0.047(2) Uani 1 d .
H40A H 0.8288 0.7144 0.5775 0.057 Uiso 1 calc R
H40B H 0.8395 0.7551 0.6710 0.057 Uiso 1 calc R
C41 C 0.7133(6) 0.7280(4) 0.6191(7) 0.039(2) Uani 1 d .
C42 C 0.5727(6) 0.6741(4) 0.6094(7) 0.039(2) Uani 1 d .
C43 C 0.5400(6) 0.6210(4) 0.6060(7) 0.047(2) Uani 1 d .
H43 H 0.5808 0.5920 0.6133 0.056 Uiso 1 calc R
C44 C 0.3953(7) 0.6515(5) 0.5879(8) 0.052(3) Uani 1 d .
C45 C 0.3036(7) 0.6386(6) 0.5748(10) 0.064(3) Uani 1 d .
H45 H 0.2841 0.6019 0.5694 0.077 Uiso 1 calc R
C46 C 0.2438(8) 0.6823(6) 0.5702(11) 0.076(4) Uani 1 d .
H46 H 0.1840 0.6744 0.5646 0.091 Uiso 1 calc R
C47 C 0.2715(9) 0.7385(7) 0.5738(10) 0.078(4) Uani 1 d .
H47 H 0.2301 0.7670 0.5682 0.094 Uiso 1 calc R
C48 C 0.3618(7) 0.7507(5) 0.5858(8) 0.052(3) Uani 1 d .
H48 H 0.3811 0.7875 0.5914 0.063 Uiso 1 calc R
C49 C 0.4234(6) 0.7070(4) 0.5895(7) 0.045(2) Uani 1 d .
C50 C 0.5155(6) 0.7177(4) 0.6008(7) 0.043(2) Uani 1 d .
H50 H 0.5364 0.7541 0.6022 0.052 Uiso 1 calc R
C51 C 0.2788(13) 0.5074(11) 0.7678(19) 0.161(10) Uani 1 d .
H51A H 0.3074 0.4769 0.8086 0.241 Uiso 1 calc R
H51B H 0.2427 0.4935 0.7047 0.241 Uiso 1 calc R
H51C H 0.2419 0.5271 0.8043 0.241 Uiso 1 calc R
O7 O 0.3481(12) 0.5463(8) 0.7455(14) 0.171(6) Uiso 1 d .
H7 H 0.3546 0.5727 0.7852 0.257 Uiso 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_3
Cl4 Hg1 Cl3 160.47(14) .
Cl4 Hg1 N2 104.4(2) .
Cl3 Hg1 N2 93.2(2) .
N4 Hg2 Cl1 161.3(3) .
N4 Hg2 Cl2 95.2(2) .
Cl1 Hg2 Cl2 102.54(12) .
N4 Hg2 Cl2 92.1(2) 3_666
Cl1 Hg2 Cl2 93.26(11) 3_666
Cl2 Hg2 Cl2 91.58(9) 3_666
Hg2 Cl2 Hg2 88.42(8) 3_666
C6 O1 H1C 109.5 .
C13 O2 C29 115.2(7) .
C20 O3 H3C 109.5 .
C27 O4 C40 114.0(6) .
C30 N1 C31 125.6(8) .
C30 N1 H1A 117.2 .
C31 N1 H1A 117.2 .
C32 N2 C33 118.5(8) .
C32 N2 Hg1 117.4(6) .
C33 N2 Hg1 121.4(6) .
C41 N3 C42 127.7(8) .
C41 N3 H3A 116.2 .
C42 N3 H3A 116.2 .
C43 N4 C44 116.6(9) .
C43 N4 Hg2 118.7(7) .
C44 N4 Hg2 124.7(7) .
C2 C1 C6 117.3(10) .
C2 C1 C28 120.9(9) .
C6 C1 C28 121.8(9) .
C1 C2 C3 122.8(9) .
C1 C2 H2 118.6 .
C3 C2 H2 118.6 .
C2 C3 C4 118.1(10) .
C2 C3 H3 121.0 .
C4 C3 H3 121.0 .
C5 C4 C3 122.3(11) .
C5 C4 H4 118.9 .
C3 C4 H4 118.9 .
C4 C5 C6 117.6(9) .
C4 C5 C7 120.8(9) .
C6 C5 C7 121.4(9) .
O1 C6 C1 122.3(9) .
O1 C6 C5 115.8(8) .
C1 C6 C5 121.9(9) .
C5 C7 C8 111.4(7) .
C5 C7 H7A 109.3 .
C8 C7 H7A 109.3 .
C5 C7 H7B 109.3 .
C8 C7 H7B 109.3 .
H7A C7 H7B 108.0 .
C9 C8 C13 118.4(8) .
C9 C8 C7 119.6(8) .
C13 C8 C7 121.8(8) .
C8 C9 C10 121.4(9) .
C8 C9 H9 119.3 .
C10 C9 H9 119.3 .
C11 C10 C9 118.7(9) .
C11 C10 H10 120.7 .
C9 C10 H10 120.7 .
C10 C11 C12 122.3(9) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C13 117.0(9) .
C11 C12 C14 120.7(8) .
C13 C12 C14 122.3(8) .
C8 C13 O2 119.7(8) .
C8 C13 C12 122.2(8) .
O2 C13 C12 118.0(8) .
C15 C14 C12 116.1(8) .
C15 C14 H14A 108.3 .
C12 C14 H14A 108.3 .
C15 C14 H14B 108.3 .
C12 C14 H14B 108.3 .
H14A C14 H14B 107.4 .
C16 C15 C20 117.2(9) .
C16 C15 C14 120.1(9) .
C20 C15 C14 122.7(8) .
C15 C16 C17 122.8(10) .
C15 C16 H16 118.6 .
C17 C16 H16 118.6 .
C18 C17 C16 118.7(10) .
C18 C17 H17 120.6 .
C16 C17 H17 120.6 .
C17 C18 C19 120.6(10) .
C17 C18 H18 119.7 .
C19 C18 H18 119.7 .
C20 C19 C18 119.2(10) .
C20 C19 C21 121.0(9) .
C18 C19 C21 119.8(9) .
C19 C20 O3 116.7(8) .
C19 C20 C15 121.4(9) .
O3 C20 C15 121.9(8) .
C22 C21 C19 112.3(9) .
C22 C21 H21A 109.1 .
C19 C21 H21A 109.1 .
C22 C21 H21B 109.1 .
C19 C21 H21B 109.1 .
H21A C21 H21B 107.9 .
C27 C22 C23 115.8(10) .
C27 C22 C21 124.4(9) .
C23 C22 C21 119.7(9) .
C24 C23 C22 121.1(10) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C23 C24 C25 120.1(10) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C26 C25 C24 120.8(10) .
C26 C25 H25 119.6 .
C24 C25 H25 119.6 .
C25 C26 C27 117.0(9) .
C25 C26 C28 120.6(9) .
C27 C26 C28 122.3(8) .
C22 C27 C26 125.0(9) .
C22 C27 O4 117.6(9) .
C26 C27 O4 117.4(9) .
C26 C28 C1 114.6(8) .
C26 C28 H28A 108.6 .
C1 C28 H28A 108.6 .
C26 C28 H28B 108.6 .
C1 C28 H28B 108.6 .
H28A C28 H28B 107.6 .
O2 C29 C30 110.1(8) .
O2 C29 H29A 109.6 .
C30 C29 H29A 109.6 .
O2 C29 H29B 109.6 .
C30 C29 H29B 109.6 .
H29A C29 H29B 108.2 .
O5 C30 N1 125.1(9) .
O5 C30 C29 118.9(10) .
N1 C30 C29 115.9(8) .
C39 C31 C32 119.3(9) .
C39 C31 N1 124.6(9) .
C32 C31 N1 116.1(8) .
N2 C32 C31 123.6(9) .
N2 C32 H32 118.2 .
C31 C32 H32 118.2 .
C34 C33 N2 119.7(9) .
C34 C33 C38 120.7(9) .
N2 C33 C38 119.6(9) .
C33 C34 C35 119.5(10) .
C33 C34 H34 120.2 .
C35 C34 H34 120.2 .
C34 C35 C36 120.5(9) .
C34 C35 H35 119.8 .
C36 C35 H35 119.8 .
C37 C36 C35 120.2(10) .
C37 C36 H36 119.9 .
C35 C36 H36 119.9 .
C36 C37 C38 121.1(11) .
C36 C37 H37 119.4 .
C38 C37 H37 119.4 .
C39 C38 C33 119.4(9) .
C39 C38 C37 122.8(10) .
C33 C38 C37 117.8(9) .
C31 C39 C38 119.4(10) .
C31 C39 H39 120.3 .
C38 C39 H39 120.3 .
O4 C40 C41 109.9(7) .
O4 C40 H40A 109.7 .
C41 C40 H40A 109.7 .
O4 C40 H40B 109.7 .
C41 C40 H40B 109.7 .
H40A C40 H40B 108.2 .
O6 C41 N3 123.1(8) .
O6 C41 C40 121.5(8) .
N3 C41 C40 115.4(8) .
C50 C42 C43 119.2(9) .
C50 C42 N3 123.8(9) .
C43 C42 N3 117.0(8) .
N4 C43 C42 125.4(10) .
N4 C43 H43 117.3 .
C42 C43 H43 117.3 .
N4 C44 C49 121.4(9) .
N4 C44 C45 118.1(10) .
C49 C44 C45 120.4(10) .
C46 C45 C44 118.4(12) .
C46 C45 H45 120.8 .
C44 C45 H45 120.8 .
C45 C46 C47 121.7(11) .
C45 C46 H46 119.1 .
C47 C46 H46 119.1 .
C48 C47 C46 119.4(12) .
C48 C47 H47 120.3 .
C46 C47 H47 120.3 .
C47 C48 C49 119.6(11) .
C47 C48 H48 120.2 .
C49 C48 H48 120.2 .
C44 C49 C48 120.2(9) .
C44 C49 C50 118.4(9) .
C48 C49 C50 121.3(10) .
C42 C50 C49 119.0(9) .
C42 C50 H50 120.5 .
C49 C50 H50 120.5 .
O7 C51 H51A 109.5 .
O7 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
O7 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C51 O7 H7 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl4 2.296(3) .
Hg1 Cl3 2.312(3) .
Hg1 N2 2.538(8) .
Hg2 N4 2.190(9) .
Hg2 Cl1 2.346(3) .
Hg2 Cl2 2.594(3) .
Hg2 Cl2 2.847(3) 3_666
Cl2 Hg2 2.847(3) 3_666
O1 C6 1.363(12) .
O1 H1C 0.8200 .
O2 C13 1.400(10) .
O2 C29 1.426(11) .
O3 C20 1.376(11) .
O3 H3C 0.8200 .
O4 C27 1.432(11) .
O4 C40 1.440(11) .
O5 C30 1.204(12) .
O6 C41 1.198(11) .
N1 C30 1.367(13) .
N1 C31 1.407(12) .
N1 H1A 0.8600 .
N2 C32 1.326(12) .
N2 C33 1.395(12) .
N3 C41 1.385(11) .
N3 C42 1.408(11) .
N3 H3A 0.8600 .
N4 C43 1.325(12) .
N4 C44 1.393(14) .
C1 C2 1.375(14) .
C1 C6 1.415(13) .
C1 C28 1.523(15) .
C2 C3 1.394(16) .
C2 H2 0.9300 .
C3 C4 1.407(15) .
C3 H3 0.9300 .
C4 C5 1.370(15) .
C4 H4 0.9300 .
C5 C6 1.419(14) .
C5 C7 1.511(13) .
C7 C8 1.531(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.363(13) .
C8 C13 1.379(13) .
C9 C10 1.401(13) .
C9 H9 0.9300 .
C10 C11 1.364(14) .
C10 H10 0.9300 .
C11 C12 1.385(13) .
C11 H11 0.9300 .
C12 C13 1.400(12) .
C12 C14 1.525(13) .
C14 C15 1.515(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.375(13) .
C15 C20 1.431(13) .
C16 C17 1.389(17) .
C16 H16 0.9300 .
C17 C18 1.388(17) .
C17 H17 0.9300 .
C18 C19 1.409(15) .
C18 H18 0.9300 .
C19 C20 1.368(14) .
C19 C21 1.522(15) .
C21 C22 1.500(14) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.377(14) .
C22 C23 1.408(14) .
C23 C24 1.385(16) .
C23 H23 0.9300 .
C24 C25 1.386(16) .
C24 H24 0.9300 .
C25 C26 1.385(13) .
C25 H25 0.9300 .
C26 C27 1.385(15) .
C26 C28 1.497(14) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.513(14) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C31 C39 1.347(13) .
C31 C32 1.403(13) .
C32 H32 0.9300 .
C33 C34 1.389(14) .
C33 C38 1.414(14) .
C34 C35 1.391(15) .
C34 H34 0.9300 .
C35 C36 1.398(17) .
C35 H35 0.9300 .
C36 C37 1.357(14) .
C36 H36 0.9300 .
C37 C38 1.421(13) .
C37 H37 0.9300 .
C38 C39 1.413(14) .
C39 H39 0.9300 .
C40 C41 1.475(13) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C42 C50 1.359(13) .
C42 C43 1.369(13) .
C43 H43 0.9300 .
C44 C49 1.400(15) .
C44 C45 1.420(15) .
C45 C46 1.391(18) .
C45 H45 0.9300 .
C46 C47 1.41(2) .
C46 H46 0.9300 .
C47 C48 1.399(16) .
C47 H47 0.9300 .
C48 C49 1.411(14) .
C48 H48 0.9300 .
C49 C50 1.420(13) .
C50 H50 0.9300 .
C51 O7 1.50(2) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
O7 H7 0.8200 .
