#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220752
loop_
_publ_author_name
'Guo, Wen-Yan'
'Dong, Gui-Ying'
_publ_section_title
;[3,3'-Bis(1-naphthylmethyl)-1,1'-(2,2'-oxydiethylene)bis(imidazol-2-ylidene)]mercury(II)
 bis(hexafluoridophosphate) acetonitrile solvate
;
_journal_coeditor_code           CV2505
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536809001743
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg (C32 H30 N4O)] (P F6)2, C2 H3 N'
_chemical_formula_moiety         'C32 H30 Hg N4 O 2+, 2(P F6 -), C2 H3 N'
_chemical_formula_sum            'C34 H33 F12 Hg N5 O P2'
_chemical_formula_weight         1018.18
_chemical_name_systematic
;
[3,3'-Bis(1-naphthylmethyl)-1,1'-(2,2'-oxydiethylene)bis(imidazol-2-
ylidene)]mercury(II) bis(hexafluoridophosphate) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.837(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.204(2)
_cell_length_b                   11.433(3)
_cell_length_c                   35.922(10)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.26
_cell_volume                     3775.4(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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    0.0775
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            21427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.5896
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0539
_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)+(0.0346P)²+0.5948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                5450
_reflns_number_total             7729
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2505.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3775.7(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220752
_cod_database_fobs_code          2220752
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg1 0.78607(3) 0.22825(2) 0.087425(8) 0.04048(10) Uani d . 1 . .
N N1 0.6181(6) 0.4642(5) 0.09040(16) 0.0405(14) Uani d . 1 . .
N N2 0.7257(6) 0.4380(5) 0.03912(17) 0.0446(14) Uani d . 1 . .
N N3 0.8152(6) -0.0190(5) 0.06247(17) 0.0456(15) Uani d . 1 . .
N N4 0.9815(6) 0.0114(4) 0.10573(16) 0.0400(14) Uani d . 1 . .
O O1 0.7511(5) 0.1912(4) 0.01725(14) 0.0562(14) Uani d . 1 . .
C C1 0.7067(7) 0.3919(6) 0.07289(18) 0.0356(15) Uani d . 1 . .
C C2 0.8659(7) 0.0599(5) 0.08832(19) 0.0364(16) Uani d . 1 . .
C C3 0.5818(8) 0.5568(6) 0.0675(2) 0.053(2) Uani d . 1 . .
H H3 0.5218 0.6193 0.0730 0.063 Uiso calc R 1 . .
C C4 0.6487(8) 0.5400(6) 0.0362(2) 0.055(2) Uani d . 1 . .
H H4 0.6439 0.5894 0.0156 0.066 Uiso calc R 1 . .
C C5 0.5474(7) 0.4420(6) 0.1255(2) 0.0472(18) Uani d . 1 . .
H H5A 0.4552 0.4033 0.1198 0.057 Uiso calc R 1 . .
H H5B 0.5264 0.5167 0.1369 0.057 Uiso calc R 1 . .
C C6 0.6331(7) 0.3695(6) 0.15335(19) 0.0401(16) Uani d . 1 . .
C C7 0.5962(8) 0.2543(6) 0.1577(2) 0.0507(19) Uani d . 1 . .
H H7 0.5226 0.2219 0.1423 0.061 Uiso calc R 1 . .
C C8 0.6666(9) 0.1856(7) 0.1845(2) 0.059(2) Uani d . 1 . .
H H8 0.6406 0.1074 0.1868 0.071 Uiso calc R 1 . .
C C9 0.7719(9) 0.2303(8) 0.2072(2) 0.064(2) Uani d . 1 . .
H H9 0.8177 0.1824 0.2251 0.077 Uiso calc R 1 . .
C C10 0.8150(7) 0.3472(7) 0.2046(2) 0.051(2) Uani d . 1 . .
C C11 0.7459(7) 0.4197(6) 0.1767(2) 0.0437(17) Uani d . 1 . .
C C12 0.7841(8) 0.5398(7) 0.1752(3) 0.062(2) Uani d . 1 . .
H H12 0.7393 0.5886 0.1574 0.075 Uiso calc R 1 . .
C C13 0.8879(10) 0.5835(9) 0.2004(3) 0.083(3) Uani d . 1 . .
H H13 0.9133 0.6621 0.1993 0.100 Uiso calc R 1 . .
C C14 0.9563(11) 0.5114(11) 0.2276(3) 0.093(4) Uani d . 1 . .
H H14 1.0252 0.5429 0.2446 0.111 Uiso calc R 1 . .
C C15 0.9225(9) 0.3971(10) 0.2293(3) 0.077(3) Uani d . 1 . .
H H15 0.9707 0.3499 0.2471 0.093 Uiso calc R 1 . .
C C16 0.8153(8) 0.3898(7) 0.0104(2) 0.056(2) Uani d . 1 . .
H H16A 0.9099 0.3698 0.0218 0.068 Uiso calc R 1 . .
H H16B 0.8301 0.4498 -0.0081 0.068 Uiso calc R 1 . .
C C17 0.7529(10) 0.2839(7) -0.0088(2) 0.065(2) Uani d . 1 . .
H H17A 0.6549 0.3001 -0.0186 0.077 Uiso calc R 1 . .
H H17B 0.8116 0.2625 -0.0294 0.077 Uiso calc R 1 . .
C C18 0.7271(9) 0.0771(7) 0.0039(2) 0.063(2) Uani d . 1 . .
H H18A 0.8134 0.0488 -0.0076 0.076 Uiso calc R 1 . .
H H18B 0.6473 0.0771 -0.0148 0.076 Uiso calc R 1 . .
C C19 0.6917(8) -0.0015(7) 0.0353(3) 0.066(3) Uani d . 1 . .
H H19A 0.6106 0.0314 0.0480 0.080 Uiso calc R 1 . .
H H19B 0.6612 -0.0769 0.0252 0.080 Uiso calc R 1 . .
C C20 0.8994(8) -0.1176(6) 0.0652(2) 0.058(2) Uani d . 1 . .
H H20 0.8875 -0.1850 0.0509 0.069 Uiso calc R 1 . .
C C21 1.0027(8) -0.0991(6) 0.0926(2) 0.052(2) Uani d . 1 . .
H H21 1.0745 -0.1515 0.1009 0.062 Uiso calc R 1 . .
C C22 1.0724(7) 0.0685(5) 0.13471(18) 0.0384(16) Uani d . 1 . .
H H22A 1.0608 0.1525 0.1320 0.046 Uiso calc R 1 . .
H H22B 1.1733 0.0502 0.1307 0.046 Uiso calc R 1 . .
C C23 1.0407(7) 0.0353(6) 0.1741(2) 0.0405(17) Uani d . 1 . .
C C24 0.9391(8) -0.0466(6) 0.1815(2) 0.052(2) Uani d . 1 . .
H H24 0.8897 -0.0861 0.1621 0.063 Uiso calc R 1 . .
C C25 0.9092(10) -0.0711(7) 0.2189(3) 0.068(3) Uani d . 1 . .
H H25 0.8407 -0.1281 0.2238 0.082 Uiso calc R 1 . .
C C26 0.9761(10) -0.0150(8) 0.2475(3) 0.072(3) Uani d . 1 . .
H H26 0.9535 -0.0326 0.2718 0.087 Uiso calc R 1 . .
C C27 1.0806(9) 0.0706(8) 0.2406(2) 0.060(2) Uani d . 1 . .
C C28 1.1169(7) 0.0954(6) 0.2036(2) 0.0460(18) Uani d . 1 . .
C C29 1.2233(8) 0.1818(7) 0.1976(2) 0.060(2) Uani d . 1 . .
H H29 1.2519 0.1968 0.1736 0.072 Uiso calc R 1 . .
C C30 1.2843(9) 0.2434(8) 0.2272(3) 0.079(3) Uani d . 1 . .
H H30 1.3532 0.3006 0.2229 0.095 Uiso calc R 1 . .
C C31 1.2465(12) 0.2229(11) 0.2629(3) 0.099(4) Uani d . 1 . .
H H31 1.2874 0.2675 0.2824 0.118 Uiso calc R 1 . .
C C32 1.1476(11) 0.1357(10) 0.2701(3) 0.086(3) Uani d . 1 . .
H H32 1.1251 0.1199 0.2946 0.103 Uiso calc R 1 . .
P P1 0.2485(2) 0.25046(17) 0.05306(6) 0.0565(6) Uani d . 1 . .
F F1 0.0984(6) 0.2867(5) 0.07142(18) 0.1065(19) Uani d . 1 . .
F F2 0.2972(6) 0.3825(4) 0.05426(15) 0.0916(17) Uani d . 1 . .
F F3 0.3110(7) 0.2339(5) 0.09374(17) 0.121(2) Uani d . 1 . .
F F4 0.1948(7) 0.1215(4) 0.05251(18) 0.121(2) Uani d . 1 . .
F F5 0.1711(8) 0.2736(6) 0.01355(16) 0.126(2) Uani d . 1 . .
F F6 0.3852(7) 0.2175(6) 0.0336(3) 0.168(4) Uani d . 1 . .
P P2 0.4756(3) 0.85219(19) 0.12903(7) 0.0684(7) Uani d D 1 . .
F F7 0.4630(11) 0.7192(5) 0.1395(2) 0.098(4) Uani d PDU 0.676(17) A 1
F F8 0.5350(14) 0.8758(9) 0.1705(2) 0.142(6) Uani d PDU 0.676(17) A 1
F F9 0.3183(8) 0.8715(10) 0.1421(4) 0.160(7) Uani d PDU 0.676(17) A 1
F F10 0.4176(16) 0.8252(9) 0.0891(2) 0.162(7) Uani d PDU 0.676(17) A 1
F F11 0.6340(8) 0.8292(11) 0.1181(4) 0.167(7) Uani d PDU 0.676(17) A 1
F F12 0.4887(16) 0.9829(5) 0.1198(3) 0.170(7) Uani d PDU 0.676(17) A 1
F F7' 0.580(2) 0.779(2) 0.1544(7) 0.25(2) Uani d PDU 0.324(17) A 2
F F8' 0.390(3) 0.8943(16) 0.1622(5) 0.136(12) Uani d PDU 0.324(17) A 2
F F9' 0.372(2) 0.7449(17) 0.1231(6) 0.213(19) Uani d PDU 0.324(17) A 2
F F10' 0.558(2) 0.8116(14) 0.0936(5) 0.118(11) Uani d PDU 0.324(17) A 2
F F11' 0.579(2) 0.9594(16) 0.1324(6) 0.137(12) Uani d PDU 0.324(17) A 2
F F12' 0.370(2) 0.925(2) 0.1017(6) 0.154(13) Uani d PDU 0.324(17) A 2
N N5 -0.0008(12) 0.5965(9) 0.0750(3) 0.119(4) Uani d . 1 . .
C C33 0.0674(11) 0.5635(10) 0.1002(4) 0.093(4) Uani d . 1 . .
C C34 0.1418(12) 0.5175(13) 0.1326(4) 0.151(6) Uani d . 1 . .
H H34A 0.1599 0.5791 0.1503 0.226 Uiso calc R 1 . .
H H34B 0.2326 0.4841 0.1259 0.226 Uiso calc R 1 . .
H H34C 0.0831 0.4582 0.1433 0.226 Uiso calc R 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Hg1 C1 . . 166.3(3) ?
C2 Hg1 O1 . . 83.6(2) ?
C1 Hg1 O1 . . 82.9(2) ?
C1 N1 C3 . . 109.3(6) ?
C1 N1 C5 . . 127.0(5) ?
C3 N1 C5 . . 122.9(6) ?
C1 N2 C4 . . 108.4(6) ?
C1 N2 C16 . . 126.4(6) ?
C4 N2 C16 . . 125.2(6) ?
C2 N3 C20 . . 108.8(6) ?
C2 N3 C19 . . 126.1(6) ?
C20 N3 C19 . . 125.1(6) ?
C2 N4 C21 . . 110.4(6) ?
C2 N4 C22 . . 124.6(5) ?
C21 N4 C22 . . 125.1(6) ?
C18 O1 C17 . . 118.5(6) ?
C18 O1 Hg1 . . 120.0(4) ?
C17 O1 Hg1 . . 121.5(4) ?
N1 C1 N2 . . 106.9(5) ?
N1 C1 Hg1 . . 131.0(5) ?
N2 C1 Hg1 . . 121.6(5) ?
N4 C2 N3 . . 106.6(5) ?
N4 C2 Hg1 . . 132.4(5) ?
N3 C2 Hg1 . . 119.9(5) ?
C4 C3 N1 . . 106.8(6) ?
C4 C3 H3 . . 126.6 ?
N1 C3 H3 . . 126.6 ?
C3 C4 N2 . . 108.6(7) ?
C3 C4 H4 . . 125.7 ?
N2 C4 H4 . . 125.7 ?
N1 C5 C6 . . 115.4(5) ?
N1 C5 H5A . . 108.4 ?
C6 C5 H5A . . 108.4 ?
N1 C5 H5B . . 108.4 ?
C6 C5 H5B . . 108.4 ?
H5A C5 H5B . . 107.5 ?
C7 C6 C11 . . 119.9(6) ?
C7 C6 C5 . . 119.0(7) ?
C11 C6 C5 . . 121.0(6) ?
C6 C7 C8 . . 121.1(7) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C9 C8 C7 . . 120.6(7) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 121.7(7) ?
C8 C9 H9 . . 119.2 ?
C10 C9 H9 . . 119.2 ?
C9 C10 C15 . . 122.4(8) ?
C9 C10 C11 . . 118.9(7) ?
C15 C10 C11 . . 118.7(8) ?
C12 C11 C6 . . 122.9(7) ?
C12 C11 C10 . . 119.1(7) ?
C6 C11 C10 . . 117.8(7) ?
C13 C12 C11 . . 119.4(8) ?
C13 C12 H12 . . 120.3 ?
C11 C12 H12 . . 120.3 ?
C12 C13 C14 . . 121.2(9) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C15 C14 C13 . . 120.3(9) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C10 . . 121.2(9) ?
C14 C15 H15 . . 119.4 ?
C10 C15 H15 . . 119.4 ?
N2 C16 C17 . . 114.5(6) ?
N2 C16 H16A . . 108.6 ?
C17 C16 H16A . . 108.6 ?
N2 C16 H16B . . 108.6 ?
C17 C16 H16B . . 108.6 ?
H16A C16 H16B . . 107.6 ?
O1 C17 C16 . . 108.5(6) ?
O1 C17 H17A . . 110.0 ?
C16 C17 H17A . . 110.0 ?
O1 C17 H17B . . 110.0 ?
C16 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
O1 C18 C19 . . 109.8(7) ?
O1 C18 H18A . . 109.7 ?
C19 C18 H18A . . 109.7 ?
O1 C18 H18B . . 109.7 ?
C19 C18 H18B . . 109.7 ?
H18A C18 H18B . . 108.2 ?
N3 C19 C18 . . 113.1(6) ?
N3 C19 H19A . . 109.0 ?
C18 C19 H19A . . 109.0 ?
N3 C19 H19B . . 109.0 ?
C18 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C21 C20 N3 . . 107.4(6) ?
C21 C20 H20 . . 126.3 ?
N3 C20 H20 . . 126.3 ?
C20 C21 N4 . . 106.8(6) ?
C20 C21 H21 . . 126.6 ?
N4 C21 H21 . . 126.6 ?
N4 C22 C23 . . 115.2(5) ?
N4 C22 H22A . . 108.5 ?
C23 C22 H22A . . 108.5 ?
N4 C22 H22B . . 108.5 ?
C23 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C28 . . 120.5(7) ?
C24 C23 C22 . . 121.6(7) ?
C28 C23 C22 . . 117.8(6) ?
C23 C24 C25 . . 119.4(8) ?
C23 C24 H24 . . 120.3 ?
C25 C24 H24 . . 120.3 ?
C26 C25 C24 . . 122.2(8) ?
C26 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
C25 C26 C27 . . 119.5(8) ?
C25 C26 H26 . . 120.2 ?
C27 C26 H26 . . 120.2 ?
C26 C27 C32 . . 120.9(9) ?
C26 C27 C28 . . 120.1(8) ?
C32 C27 C28 . . 119.0(9) ?
C29 C28 C27 . . 118.8(8) ?
C29 C28 C23 . . 123.0(7) ?
C27 C28 C23 . . 118.3(7) ?
C30 C29 C28 . . 119.9(9) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C31 C30 C29 . . 121.8(10) ?
C31 C30 H30 . . 119.1 ?
C29 C30 H30 . . 119.1 ?
C30 C31 C32 . . 120.0(9) ?
C30 C31 H31 . . 120.0 ?
C32 C31 H31 . . 120.0 ?
C31 C32 C27 . . 120.5(9) ?
C31 C32 H32 . . 119.8 ?
C27 C32 H32 . . 119.8 ?
F6 P1 F4 . . 91.7(4) ?
F6 P1 F3 . . 97.2(5) ?
F4 P1 F3 . . 90.0(3) ?
F6 P1 F2 . . 90.5(3) ?
F4 P1 F2 . . 177.8(4) ?
F3 P1 F2 . . 89.9(3) ?
F6 P1 F5 . . 88.6(5) ?
F4 P1 F5 . . 91.1(3) ?
F3 P1 F5 . . 174.1(4) ?
F2 P1 F5 . . 88.8(3) ?
F6 P1 F1 . . 176.7(5) ?
F4 P1 F1 . . 88.3(3) ?
F3 P1 F1 . . 86.1(4) ?
F2 P1 F1 . . 89.5(3) ?
F5 P1 F1 . . 88.1(4) ?
F8' P2 F12 . . 84.9(9) ?
F8' P2 F10 . . 128.3(8) ?
F12 P2 F10 . . 91.2(4) ?
F8' P2 F7' . . 92.3(6) ?
F12 P2 F7' . . 127.2(9) ?
F10 P2 F7' . . 128.3(10) ?
F8' P2 F11 . . 140.5(8) ?
F12 P2 F11 . . 91.5(5) ?
F10 P2 F11 . . 91.0(5) ?
F7' P2 F11 . . 59.3(9) ?
F8' P2 F11' . . 91.6(6) ?
F12 P2 F11' . . 36.5(8) ?
F10 P2 F11' . . 114.5(8) ?
F7' P2 F11' . . 91.2(6) ?
F11 P2 F11' . . 64.6(8) ?
F8' P2 F9 . . 37.4(8) ?
F12 P2 F9 . . 90.6(5) ?
F10 P2 F9 . . 91.4(4) ?
F7' P2 F9 . . 117.5(9) ?
F11 P2 F9 . . 176.7(5) ?
F11' P2 F9 . . 116.1(8) ?
F8' P2 F9' . . 91.2(6) ?
F12 P2 F9' . . 142.0(9) ?
F10 P2 F9' . . 62.3(9) ?
F7' P2 F9' . . 90.6(6) ?
F11 P2 F9' . . 114.1(8) ?
F11' P2 F9' . . 176.7(7) ?
F9 P2 F9' . . 65.3(8) ?
F8' P2 F7 . . 94.1(8) ?
F12 P2 F7 . . 178.6(5) ?
F10 P2 F7 . . 90.2(4) ?
F7' P2 F7 . . 51.9(10) ?
F11 P2 F7 . . 88.7(4) ?
F11' P2 F7 . . 142.7(9) ?
F9 P2 F7 . . 89.1(4) ?
F9' P2 F7 . . 38.8(9) ?
F8' P2 F10' . . 177.4(7) ?
F12 P2 F10' . . 93.8(8) ?
F10 P2 F10' . . 49.4(7) ?
F7' P2 F10' . . 90.3(5) ?
F11 P2 F10' . . 41.7(7) ?
F11' P2 F10' . . 88.7(5) ?
F9 P2 F10' . . 140.6(8) ?
F9' P2 F10' . . 88.5(5) ?
F7 P2 F10' . . 87.2(7) ?
F8' P2 F12' . . 89.8(5) ?
F12 P2 F12' . . 53.5(8) ?
F10 P2 F12' . . 49.7(8) ?
F7' P2 F12' . . 177.9(7) ?
F11 P2 F12' . . 119.2(8) ?
F11' P2 F12' . . 89.3(5) ?
F9 P2 F12' . . 64.1(8) ?
F9' P2 F12' . . 88.8(5) ?
F7 P2 F12' . . 127.5(9) ?
F10' P2 F12' . . 87.7(5) ?
F8' P2 F8 . . 51.9(8) ?
F12 P2 F8 . . 90.6(4) ?
F10 P2 F8 . . 178.2(5) ?
F7' P2 F8 . . 50.3(10) ?
F11 P2 F8 . . 88.9(4) ?
F11' P2 F8 . . 67.0(8) ?
F9 P2 F8 . . 88.6(4) ?
F9' P2 F8 . . 116.2(9) ?
F7 P2 F8 . . 88.1(4) ?
F10' P2 F8 . . 130.4(8) ?
F12' P2 F8 . . 131.7(9) ?
N5 C33 C34 . . 175.2(15) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 C2 . 2.060(6) ?
Hg1 C1 . 2.066(6) ?
Hg1 O1 . 2.561(5) ?
N1 C1 . 1.340(8) ?
N1 C3 . 1.371(8) ?
N1 C5 . 1.471(9) ?
N2 C1 . 1.342(8) ?
N2 C4 . 1.366(8) ?
N2 C16 . 1.459(9) ?
N3 C2 . 1.360(8) ?
N3 C20 . 1.369(8) ?
N3 C19 . 1.476(9) ?
N4 C2 . 1.328(8) ?
N4 C21 . 1.366(8) ?
N4 C22 . 1.458(8) ?
O1 C18 . 1.403(8) ?
O1 C17 . 1.414(8) ?
C3 C4 . 1.324(10) ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.494(9) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.370(9) ?
C6 C11 . 1.423(9) ?
C7 C8 . 1.379(10) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.336(11) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.399(11) ?
C9 H9 . 0.9300 ?
C10 C15 . 1.416(11) ?
C10 C11 . 1.427(10) ?
C11 C12 . 1.419(10) ?
C12 C13 . 1.377(11) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.405(14) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.346(13) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.495(10) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.489(11) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.349(10) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.508(9) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.358(9) ?
C23 C28 . 1.419(10) ?
C24 C25 . 1.413(11) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.335(12) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.403(12) ?
C26 H26 . 0.9300 ?
C27 C32 . 1.412(12) ?
C27 C28 . 1.416(10) ?
C28 C29 . 1.415(10) ?
C29 C30 . 1.374(11) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.365(14) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.383(14) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
P1 F6 . 1.516(6) ?
P1 F4 . 1.555(5) ?
P1 F3 . 1.555(6) ?
P1 F2 . 1.575(5) ?
P1 F5 . 1.579(6) ?
P1 F1 . 1.614(6) ?
P2 F8' . 1.536(8) ?
P2 F12 . 1.537(6) ?
P2 F10 . 1.538(6) ?
P2 F7' . 1.539(8) ?
P2 F11 . 1.551(6) ?
P2 F11' . 1.555(8) ?
P2 F9 . 1.560(7) ?
P2 F9' . 1.561(8) ?
P2 F7 . 1.572(6) ?
P2 F10' . 1.582(8) ?
P2 F12' . 1.585(8) ?
P2 F8 . 1.585(6) ?
N5 C33 . 1.141(13) ?
C33 C34 . 1.421(16) ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5A F3 1_555 0.97 2.50 3.384(9) 151
C5 H5B F7 1_555 0.97 2.39 3.307(9) 157
C18 H18A F4 3_655 0.97 2.53 3.150(10) 122
C22 H22B F9 1_645 0.97 2.46 3.195(11) 132
C24 H24 N4 1_555 0.93 2.50 2.847(9) 103
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 Hg1 O1 C18 . . . . 28.4(5) ?
C1 Hg1 O1 C18 . . . . -153.7(5) ?
C2 Hg1 O1 C17 . . . . -152.7(5) ?
C1 Hg1 O1 C17 . . . . 25.3(5) ?
C3 N1 C1 N2 . . . . -0.3(7) ?
C5 N1 C1 N2 . . . . 169.5(6) ?
C3 N1 C1 Hg1 . . . . -172.4(5) ?
C5 N1 C1 Hg1 . . . . -2.5(10) ?
C4 N2 C1 N1 . . . . 0.5(7) ?
C16 N2 C1 N1 . . . . 179.3(6) ?
C4 N2 C1 Hg1 . . . . 173.4(5) ?
C16 N2 C1 Hg1 . . . . -7.7(9) ?
C2 Hg1 C1 N1 . . . . 151.3(9) ?
O1 Hg1 C1 N1 . . . . 142.7(6) ?
C2 Hg1 C1 N2 . . . . -19.8(13) ?
O1 Hg1 C1 N2 . . . . -28.3(5) ?
C21 N4 C2 N3 . . . . -2.4(8) ?
C22 N4 C2 N3 . . . . 177.6(6) ?
C21 N4 C2 Hg1 . . . . -169.6(5) ?
C22 N4 C2 Hg1 . . . . 10.3(10) ?
C20 N3 C2 N4 . . . . 1.8(8) ?
C19 N3 C2 N4 . . . . -177.1(7) ?
C20 N3 C2 Hg1 . . . . 170.9(5) ?
C19 N3 C2 Hg1 . . . . -8.0(9) ?
C1 Hg1 C2 N4 . . . . 127.6(10) ?
O1 Hg1 C2 N4 . . . . 136.1(7) ?
C1 Hg1 C2 N3 . . . . -38.3(13) ?
O1 Hg1 C2 N3 . . . . -29.7(5) ?
C1 N1 C3 C4 . . . . 0.1(8) ?
C5 N1 C3 C4 . . . . -170.3(6) ?
N1 C3 C4 N2 . . . . 0.2(9) ?
C1 N2 C4 C3 . . . . -0.4(9) ?
C16 N2 C4 C3 . . . . -179.3(7) ?
C1 N1 C5 C6 . . . . 33.7(10) ?
C3 N1 C5 C6 . . . . -157.7(6) ?
N1 C5 C6 C7 . . . . -103.0(7) ?
N1 C5 C6 C11 . . . . 80.6(8) ?
C11 C6 C7 C8 . . . . 0.1(10) ?
C5 C6 C7 C8 . . . . -176.2(7) ?
C6 C7 C8 C9 . . . . 0.6(12) ?
C7 C8 C9 C10 . . . . -0.2(12) ?
C8 C9 C10 C15 . . . . 177.6(8) ?
C8 C9 C10 C11 . . . . -1.0(11) ?
C7 C6 C11 C12 . . . . -176.3(7) ?
C5 C6 C11 C12 . . . . 0.0(10) ?
C7 C6 C11 C10 . . . . -1.3(10) ?
C5 C6 C11 C10 . . . . 175.0(6) ?
C9 C10 C11 C12 . . . . 176.9(7) ?
C15 C10 C11 C12 . . . . -1.7(10) ?
C9 C10 C11 C6 . . . . 1.7(10) ?
C15 C10 C11 C6 . . . . -176.9(6) ?
C6 C11 C12 C13 . . . . 175.7(7) ?
C10 C11 C12 C13 . . . . 0.8(11) ?
C11 C12 C13 C14 . . . . -0.3(14) ?
C12 C13 C14 C15 . . . . 0.9(15) ?
C13 C14 C15 C10 . . . . -1.9(15) ?
C9 C10 C15 C14 . . . . -176.3(8) ?
C11 C10 C15 C14 . . . . 2.3(13) ?
C1 N2 C16 C17 . . . . 73.3(9) ?
C4 N2 C16 C17 . . . . -108.0(8) ?
C18 O1 C17 C16 . . . . -166.3(6) ?
Hg1 O1 C17 C16 . . . . 14.7(8) ?
N2 C16 C17 O1 . . . . -66.7(8) ?
C17 O1 C18 C19 . . . . -165.6(6) ?
Hg1 O1 C18 C19 . . . . 13.4(8) ?
C2 N3 C19 C18 . . . . 74.7(10) ?
C20 N3 C19 C18 . . . . -104.0(8) ?
O1 C18 C19 N3 . . . . -67.1(8) ?
C2 N3 C20 C21 . . . . -0.5(9) ?
C19 N3 C20 C21 . . . . 178.4(7) ?
N3 C20 C21 N4 . . . . -0.9(9) ?
C2 N4 C21 C20 . . . . 2.1(9) ?
C22 N4 C21 C20 . . . . -177.9(7) ?
C2 N4 C22 C23 . . . . 99.1(7) ?
C21 N4 C22 C23 . . . . -81.0(8) ?
N4 C22 C23 C24 . . . . 3.1(9) ?
N4 C22 C23 C28 . . . . -174.7(5) ?
C28 C23 C24 C25 . . . . 0.4(10) ?
C22 C23 C24 C25 . . . . -177.4(6) ?
C23 C24 C25 C26 . . . . 1.0(12) ?
C24 C25 C26 C27 . . . . -0.6(13) ?
C25 C26 C27 C32 . . . . 176.6(8) ?
C25 C26 C27 C28 . . . . -1.3(12) ?
C26 C27 C28 C29 . . . . -179.7(7) ?
C32 C27 C28 C29 . . . . 2.3(10) ?
C26 C27 C28 C23 . . . . 2.6(10) ?
C32 C27 C28 C23 . . . . -175.3(7) ?
C24 C23 C28 C29 . . . . -179.7(7) ?
C22 C23 C28 C29 . . . . -1.9(10) ?
C24 C23 C28 C27 . . . . -2.2(10) ?
C22 C23 C28 C27 . . . . 175.7(6) ?
C27 C28 C29 C30 . . . . -2.9(11) ?
C23 C28 C29 C30 . . . . 174.6(7) ?
C28 C29 C30 C31 . . . . 0.8(13) ?
C29 C30 C31 C32 . . . . 2.0(15) ?
C30 C31 C32 C27 . . . . -2.6(14) ?
C26 C27 C32 C31 . . . . -177.6(8) ?
C28 C27 C32 C31 . . . . 0.4(12) ?
