#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008223.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_7008223
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Assadollahzadeh, Behnam'
'Brodie, Andrew M.'
'Ainscough, Eric W.'
'Freeman, Graham H.'
'Jameson, Geoffrey B.'
_publ_section_title
;
 Structural and spectroscopic studies on mercury(II) tribenzylphosphine
 complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1602
_journal_page_last               1612
_journal_paper_doi               10.1039/b419253b
_journal_year                    2005
_chemical_formula_sum            'C42 H42 Hg N2 O6 P2'
_chemical_formula_weight         933.31
_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                 97.2250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.52790(10)
_cell_length_b                   14.5154(2)
_cell_length_c                   19.5340(3)
_cell_measurement_reflns_used    15298
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.05
_cell_volume                     7743.39(16)
_computing_cell_refinement       'Siemens SMART (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area dectector /w 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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70267
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.108
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_correction_T_min  0.3531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst., (1995) A51, 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+6.4527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                12196
_reflns_number_total             15298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419253b.txt
_cod_data_source_block           2_nitrate
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008223
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.390890(6) 0.945792(11) 0.222387(9) 0.02256(5) Uani 1 1 d . . .
P1 P 0.33204(4) 1.00901(8) 0.29247(6) 0.0224(2) Uani 1 1 d . . .
P2 P 0.45928(4) 0.84857(7) 0.20392(6) 0.0216(2) Uani 1 1 d . . .
N1 N 0.43774(17) 1.1335(3) 0.2768(3) 0.0445(12) Uani 1 1 d . . .
O1 O 0.41276(17) 1.1199(3) 0.2186(2) 0.0589(11) Uani 1 1 d . . .
O2 O 0.46406(14) 1.0702(3) 0.3041(2) 0.0547(11) Uani 1 1 d . . .
O3 O 0.43504(16) 1.2080(3) 0.3068(3) 0.0712(15) Uani 1 1 d . . .
N2 N 0.31600(17) 0.9891(3) 0.0900(2) 0.0392(11) Uani 1 1 d . . .
O4 O 0.36209(13) 0.9960(3) 0.10287(19) 0.0421(9) Uani 1 1 d . . .
O5 O 0.29319(14) 0.9490(3) 0.1315(2) 0.0528(11) Uani 1 1 d . . .
O6 O 0.29539(17) 1.0214(3) 0.0349(2) 0.0688(14) Uani 1 1 d . . .
C11 C 0.28478(16) 0.9254(3) 0.3051(3) 0.0289(11) Uani 1 1 d . . .
H11A H 0.2670 0.9459 0.3434 0.035 Uiso 1 1 calc R . .
H11B H 0.2610 0.9219 0.2627 0.035 Uiso 1 1 calc R . .
C12 C 0.30618(15) 0.8315(3) 0.3213(2) 0.0254(10) Uani 1 1 d . . .
C13 C 0.31963(16) 0.8024(3) 0.3889(3) 0.0289(11) Uani 1 1 d . . .
H13A H 0.3134 0.8412 0.4260 0.035 Uiso 1 1 calc R . .
C14 C 0.34195(17) 0.7181(3) 0.4029(3) 0.0321(11) Uani 1 1 d . . .
H14A H 0.3514 0.6998 0.4493 0.038 Uiso 1 1 calc R . .
C15 C 0.35064(16) 0.6603(3) 0.3497(3) 0.0312(11) Uani 1 1 d . . .
H15A H 0.3661 0.6024 0.3593 0.037 Uiso 1 1 calc R . .
C16 C 0.33658(17) 0.6875(3) 0.2822(3) 0.0319(11) Uani 1 1 d . . .
H16A H 0.3421 0.6478 0.2453 0.038 Uiso 1 1 calc R . .
C17 C 0.31442(16) 0.7727(3) 0.2682(2) 0.0258(10) Uani 1 1 d . . .
H17A H 0.3048 0.7906 0.2217 0.031 Uiso 1 1 calc R . .
C21 C 0.30367(16) 1.1169(3) 0.2580(3) 0.0267(10) Uani 1 1 d . . .
H21A H 0.3195 1.1689 0.2851 0.032 Uiso 1 1 calc R . .
H21B H 0.3106 1.1243 0.2098 0.032 Uiso 1 1 calc R . .
C22 C 0.24900(17) 1.1236(3) 0.2590(3) 0.0279(11) Uani 1 1 d . . .
C23 C 0.22857(18) 1.1374(3) 0.3197(3) 0.0365(12) Uani 1 1 d . . .
H23A H 0.2492 1.1393 0.3625 0.044 Uiso 1 1 calc R . .
C24 C 0.17805(19) 1.1488(3) 0.3184(3) 0.0427(14) Uani 1 1 d . . .
H24A H 0.1643 1.1569 0.3602 0.051 Uiso 1 1 calc R . .
C25 C 0.14832(19) 1.1481(3) 0.2563(3) 0.0451(15) Uani 1 1 d . . .
H25A H 0.1140 1.1565 0.2552 0.054 Uiso 1 1 calc R . .
C26 C 0.16804(19) 1.1352(3) 0.1960(3) 0.0439(14) Uani 1 1 d . . .
H26A H 0.1474 1.1356 0.1532 0.053 Uiso 1 1 calc R . .
C27 C 0.21805(17) 1.1216(3) 0.1974(3) 0.0332(12) Uani 1 1 d . . .
H27A H 0.2312 1.1108 0.1554 0.040 Uiso 1 1 calc R . .
C31 C 0.36574(17) 1.0313(3) 0.3783(2) 0.0291(11) Uani 1 1 d . . .
H31C H 0.3723 0.9714 0.4019 0.035 Uiso 1 1 calc R . .
H31D H 0.3978 1.0586 0.3720 0.035 Uiso 1 1 calc R . .
C32 C 0.34122(16) 1.0935(3) 0.4252(2) 0.0272(10) Uani 1 1 d . . .
C33 C 0.31041(18) 1.0588(3) 0.4702(3) 0.0312(11) Uani 1 1 d . . .
H33A H 0.3038 0.9946 0.4703 0.037 Uiso 1 1 calc R . .
C34 C 0.2892(2) 1.1154(3) 0.5148(3) 0.0409(13) Uani 1 1 d . . .
H34A H 0.2678 1.0907 0.5447 0.049 Uiso 1 1 calc R . .
C35 C 0.29953(19) 1.2089(3) 0.5154(3) 0.0383(13) Uani 1 1 d . . .
H35A H 0.2860 1.2481 0.5470 0.046 Uiso 1 1 calc R . .
C36 C 0.32931(18) 1.2456(3) 0.4706(3) 0.0349(12) Uani 1 1 d . . .
H36A H 0.3355 1.3100 0.4706 0.042 Uiso 1 1 calc R . .
C37 C 0.35022(17) 1.1881(3) 0.4255(2) 0.0294(11) Uani 1 1 d . . .
H37A H 0.3707 1.2134 0.3946 0.035 Uiso 1 1 calc R . .
C41 C 0.46645(16) 0.7623(3) 0.2730(2) 0.0240(10) Uani 1 1 d . . .
H41A H 0.4344 0.7323 0.2756 0.029 Uiso 1 1 calc R . .
H41B H 0.4896 0.7142 0.2612 0.029 Uiso 1 1 calc R . .
C42 C 0.48498(16) 0.8019(3) 0.3426(2) 0.0232(10) Uani 1 1 d . . .
C43 C 0.45269(17) 0.8371(3) 0.3847(2) 0.0292(11) Uani 1 1 d . . .
H43A H 0.4186 0.8378 0.3687 0.035 Uiso 1 1 calc R . .
C44 C 0.4692(2) 0.8715(4) 0.4498(3) 0.0421(13) Uani 1 1 d . . .
H44A H 0.4465 0.8947 0.4783 0.051 Uiso 1 1 calc R . .
C45 C 0.5186(2) 0.8719(4) 0.4728(3) 0.0488(15) Uani 1 1 d . . .
H45A H 0.5301 0.8962 0.5170 0.059 Uiso 1 1 calc R . .
C46 C 0.5512(2) 0.8371(4) 0.4316(3) 0.0471(15) Uani 1 1 d . . .
H46A H 0.5852 0.8369 0.4476 0.057 Uiso 1 1 calc R . .
C47 C 0.53461(18) 0.8025(3) 0.3670(3) 0.0358(12) Uani 1 1 d . . .
H47A H 0.5574 0.7787 0.3389 0.043 Uiso 1 1 calc R . .
C51 C 0.51741(15) 0.9108(3) 0.2110(2) 0.0257(10) Uani 1 1 d . . .
H51A H 0.5169 0.9593 0.2466 0.031 Uiso 1 1 calc R . .
H51B H 0.5440 0.8674 0.2276 0.031 Uiso 1 1 calc R . .
C52 C 0.52978(16) 0.9555(3) 0.1454(2) 0.0243(10) Uani 1 1 d . . .
C53 C 0.55961(16) 0.9095(3) 0.1041(3) 0.0319(11) Uani 1 1 d . . .
H53A H 0.5698 0.8482 0.1155 0.038 Uiso 1 1 calc R . .
C54 C 0.57459(18) 0.9515(3) 0.0470(3) 0.0357(12) Uani 1 1 d . . .
H54A H 0.5952 0.9195 0.0196 0.043 Uiso 1 1 calc R . .
C55 C 0.55955(19) 1.0398(3) 0.0300(3) 0.0380(13) Uani 1 1 d . . .
H55A H 0.5704 1.0692 -0.0088 0.046 Uiso 1 1 calc R . .
C56 C 0.52881(19) 1.0859(3) 0.0690(3) 0.0362(12) Uani 1 1 d . . .
H56A H 0.5178 1.1463 0.0564 0.043 Uiso 1 1 calc R . .
C57 C 0.51401(17) 1.0436(3) 0.1266(3) 0.0301(11) Uani 1 1 d . . .
H57A H 0.4928 1.0753 0.1533 0.036 Uiso 1 1 calc R . .
C61 C 0.45358(17) 0.7832(3) 0.1233(2) 0.0291(11) Uani 1 1 d . . .
H61A H 0.4500 0.8267 0.0839 0.035 Uiso 1 1 calc R . .
H61B H 0.4839 0.7471 0.1212 0.035 Uiso 1 1 calc R . .
C62 C 0.41024(17) 0.7187(3) 0.1165(2) 0.0266(10) Uani 1 1 d . . .
C63 C 0.36298(18) 0.7509(3) 0.0988(2) 0.0341(12) Uani 1 1 d . . .
H63A H 0.3579 0.8147 0.0899 0.041 Uiso 1 1 calc R . .
C64 C 0.3233(2) 0.6927(4) 0.0939(3) 0.0432(14) Uani 1 1 d . . .
H64A H 0.2913 0.7165 0.0819 0.052 Uiso 1 1 calc R . .
C65 C 0.3301(2) 0.5992(4) 0.1066(3) 0.0447(14) Uani 1 1 d . . .
H65A H 0.3028 0.5587 0.1040 0.054 Uiso 1 1 calc R . .
C66 C 0.3767(2) 0.5661(3) 0.1228(3) 0.0423(14) Uani 1 1 d . . .
H66A H 0.3817 0.5020 0.1306 0.051 Uiso 1 1 calc R . .
C67 C 0.41686(18) 0.6246(3) 0.1281(2) 0.0314(11) Uani 1 1 d . . .
H67A H 0.4489 0.6004 0.1397 0.038 Uiso 1 1 calc R . .
Hg1A Hg 0.125896(6) 0.524136(11) 0.283626(9) 0.02344(5) Uani 1 1 d . . .
P1A P 0.19188(4) 0.49346(8) 0.37599(6) 0.0231(3) Uani 1 1 d . . .
P2A P 0.05733(4) 0.61737(7) 0.23271(6) 0.0214(2) Uani 1 1 d . . .
N1A N 0.06594(15) 0.3391(3) 0.3019(2) 0.0343(10) Uani 1 1 d . . .
O1A O 0.10705(12) 0.3549(2) 0.28140(18) 0.0365(8) Uani 1 1 d . . .
O2A O 0.04075(13) 0.4057(2) 0.31780(19) 0.0423(9) Uani 1 1 d . . .
O3A O 0.05139(13) 0.2588(2) 0.3071(2) 0.0461(10) Uani 1 1 d . . .
O6A O 0.20400(15) 0.5144(3) 0.1050(2) 0.0501(10) Uani 1 1 d . . .
N2A N 0.18708(16) 0.5187(3) 0.1600(2) 0.0367(10) Uani 1 1 d . . .
O4A O 0.14611(13) 0.4782(3) 0.16587(19) 0.0424(9) Uani 1 1 d . . .
O5A O 0.20768(14) 0.5626(2) 0.2106(2) 0.0452(9) Uani 1 1 d . . .
C11A C -0.00167(15) 0.5575(3) 0.2180(2) 0.0232(10) Uani 1 1 d . . .
H11C H -0.0048 0.5172 0.2581 0.028 Uiso 1 1 calc R . .
H11D H -0.0282 0.6038 0.2156 0.028 Uiso 1 1 calc R . .
C12A C -0.00898(17) 0.4994(3) 0.1530(2) 0.0257(10) Uani 1 1 d . . .
C13A C -0.04949(18) 0.5164(3) 0.1042(3) 0.0355(12) Uani 1 1 d . . .
H13B H -0.0711 0.5658 0.1108 0.043 Uiso 1 1 calc R . .
C14A C -0.0582(2) 0.4612(4) 0.0461(3) 0.0500(16) Uani 1 1 d . . .
H14B H -0.0861 0.4727 0.0132 0.060 Uiso 1 1 calc R . .
C15A C -0.0273(2) 0.3904(4) 0.0354(3) 0.0478(15) Uani 1 1 d . . .
H15B H -0.0337 0.3526 -0.0044 0.057 Uiso 1 1 calc R . .
C16A C 0.0133(2) 0.3742(3) 0.0829(3) 0.0413(13) Uani 1 1 d . . .
H16B H 0.0350 0.3254 0.0753 0.050 Uiso 1 1 calc R . .
C17A C 0.02294(18) 0.4282(3) 0.1414(3) 0.0313(11) Uani 1 1 d . . .
H17B H 0.0512 0.4168 0.1736 0.038 Uiso 1 1 calc R . .
C21A C 0.06295(18) 0.6709(3) 0.1491(2) 0.0295(11) Uani 1 1 d . . .
H21C H 0.0734 0.6231 0.1179 0.035 Uiso 1 1 calc R . .
H21D H 0.0302 0.6929 0.1290 0.035 Uiso 1 1 calc R . .
C22A C 0.09827(16) 0.7503(3) 0.1512(2) 0.0245(10) Uani 1 1 d . . .
C23A C 0.08301(18) 0.8393(3) 0.1652(2) 0.0286(11) Uani 1 1 d . . .
H23B H 0.0505 0.8494 0.1749 0.034 Uiso 1 1 calc R . .
C24A C 0.1151(2) 0.9132(3) 0.1650(3) 0.0356(12) Uani 1 1 d . . .
H24B H 0.1044 0.9735 0.1746 0.043 Uiso 1 1 calc R . .
C25A C 0.1625(2) 0.8996(4) 0.1507(3) 0.0401(13) Uani 1 1 d . . .
H25B H 0.1844 0.9500 0.1505 0.048 Uiso 1 1 calc R . .
C26A C 0.17740(18) 0.8120(4) 0.1370(3) 0.0378(12) Uani 1 1 d . . .
H26B H 0.2100 0.8020 0.1274 0.045 Uiso 1 1 calc R . .
C27A C 0.14574(17) 0.7378(3) 0.1371(2) 0.0318(11) Uani 1 1 d . . .
H27B H 0.1568 0.6778 0.1272 0.038 Uiso 1 1 calc R . .
C31A C 0.04869(17) 0.7108(3) 0.2927(2) 0.0235(10) Uani 1 1 d . . .
H31A H 0.0781 0.7506 0.2980 0.028 Uiso 1 1 calc R . .
H31B H 0.0204 0.7489 0.2734 0.028 Uiso 1 1 calc R . .
C32A C 0.03994(16) 0.6753(3) 0.3623(2) 0.0236(10) Uani 1 1 d . . .
C33A C 0.07712(17) 0.6753(3) 0.4168(2) 0.0270(10) Uani 1 1 d . . .
H33B H 0.1088 0.6963 0.4098 0.032 Uiso 1 1 calc R . .
C34A C 0.06891(18) 0.6451(3) 0.4814(3) 0.0325(11) Uani 1 1 d . . .
H34B H 0.0947 0.6468 0.5186 0.039 Uiso 1 1 calc R . .
C35A C 0.0234(2) 0.6125(3) 0.4919(3) 0.0389(13) Uani 1 1 d . . .
H35B H 0.0178 0.5917 0.5363 0.047 Uiso 1 1 calc R . .
C36A C -0.0140(2) 0.6102(4) 0.4376(3) 0.0409(13) Uani 1 1 d . . .
H36B H -0.0451 0.5864 0.4445 0.049 Uiso 1 1 calc R . .
C37A C -0.00614(17) 0.6425(3) 0.3736(3) 0.0310(11) Uani 1 1 d . . .
H37B H -0.0323 0.6425 0.3368 0.037 Uiso 1 1 calc R . .
C41A C 0.23670(16) 0.5865(3) 0.3799(3) 0.0285(10) Uani 1 1 d . . .
H41C H 0.2628 0.5747 0.4187 0.034 Uiso 1 1 calc R . .
H41D H 0.2521 0.5867 0.3368 0.034 Uiso 1 1 calc R . .
C42A C 0.21463(15) 0.6805(3) 0.3896(2) 0.0247(10) Uani 1 1 d . . .
C43A C 0.21574(17) 0.7181(3) 0.4549(3) 0.0317(11) Uani 1 1 d . . .
H43B H 0.2290 0.6835 0.4941 0.038 Uiso 1 1 calc R . .
C44A C 0.19747(19) 0.8065(4) 0.4635(3) 0.0388(13) Uani 1 1 d . . .
H44B H 0.1982 0.8319 0.5084 0.047 Uiso 1 1 calc R . .
C45A C 0.17832(18) 0.8569(3) 0.4066(3) 0.0402(13) Uani 1 1 d . . .
H45B H 0.1660 0.9172 0.4123 0.048 Uiso 1 1 calc R . .
C46A C 0.17707(17) 0.8200(3) 0.3413(3) 0.0368(12) Uani 1 1 d . . .
H46B H 0.1637 0.8548 0.3023 0.044 Uiso 1 1 calc R . .
C47A C 0.19528(16) 0.7325(3) 0.3324(3) 0.0301(11) Uani 1 1 d . . .
H47B H 0.1946 0.7077 0.2873 0.036 Uiso 1 1 calc R . .
C51A C 0.22627(17) 0.3870(3) 0.3693(2) 0.0290(11) Uani 1 1 d . . .
H51C H 0.2479 0.3776 0.4132 0.035 Uiso 1 1 calc R . .
H51D H 0.2028 0.3350 0.3639 0.035 Uiso 1 1 calc R . .
C52A C 0.25726(16) 0.3837(3) 0.3106(2) 0.0241(10) Uani 1 1 d . . .
C53A C 0.30586(17) 0.4107(3) 0.3204(3) 0.0308(11) Uani 1 1 d . . .
H53B H 0.3197 0.4338 0.3640 0.037 Uiso 1 1 calc R . .
C54A C 0.33440(18) 0.4043(4) 0.2674(3) 0.0369(12) Uani 1 1 d . . .
H54B H 0.3677 0.4232 0.2745 0.044 Uiso 1 1 calc R . .
C55A C 0.31458(19) 0.3703(3) 0.2037(3) 0.0357(12) Uani 1 1 d . . .
H55B H 0.3341 0.3651 0.1671 0.043 Uiso 1 1 calc R . .
C56A C 0.26590(18) 0.3440(3) 0.1942(3) 0.0330(11) Uani 1 1 d . . .
H56B H 0.2520 0.3209 0.1506 0.040 Uiso 1 1 calc R . .
C57A C 0.23725(17) 0.3506(3) 0.2470(2) 0.0287(11) Uani 1 1 d . . .
H57B H 0.2038 0.3326 0.2397 0.034 Uiso 1 1 calc R . .
C61A C 0.17278(18) 0.4871(3) 0.4622(2) 0.0309(11) Uani 1 1 d . . .
H61C H 0.2010 0.5029 0.4967 0.037 Uiso 1 1 calc R . .
H61D H 0.1468 0.5335 0.4658 0.037 Uiso 1 1 calc R . .
C62A C 0.15368(17) 0.3929(3) 0.4790(2) 0.0285(11) Uani 1 1 d . . .
C63A C 0.10629(18) 0.3668(4) 0.4574(3) 0.0383(12) Uani 1 1 d . . .
H63B H 0.0841 0.4099 0.4340 0.046 Uiso 1 1 calc R . .
C64A C 0.0905(2) 0.2786(4) 0.4692(3) 0.0510(16) Uani 1 1 d . . .
H64B H 0.0577 0.2613 0.4531 0.061 Uiso 1 1 calc R . .
C65A C 0.1219(2) 0.2151(4) 0.5043(3) 0.0498(15) Uani 1 1 d . . .
H65B H 0.1109 0.1545 0.5126 0.060 Uiso 1 1 calc R . .
C66A C 0.1690(2) 0.2411(4) 0.5269(3) 0.0477(15) Uani 1 1 d . . .
H66B H 0.1909 0.1983 0.5513 0.057 Uiso 1 1 calc R . .
C67A C 0.1850(2) 0.3293(4) 0.5145(3) 0.0430(14) Uani 1 1 d . . .
H67B H 0.2178 0.3465 0.5304 0.052 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Hg1 P1 153.18(4) . . ?
P2 Hg1 O4 101.19(9) . . ?
P1 Hg1 O4 105.23(9) . . ?
P2 Hg1 O1 112.07(10) . . ?
P1 Hg1 O1 79.76(10) . . ?
O4 Hg1 O1 74.64(13) . . ?
P2 Hg1 O2 87.00(8) . . ?
P1 Hg1 O2 85.63(8) . . ?
O4 Hg1 O2 115.86(12) . . ?
O1 Hg1 O2 44.77(13) . . ?
P2 Hg1 O5 124.91(8) . . ?
P1 Hg1 O5 73.66(8) . . ?
O4 Hg1 O5 44.66(11) . . ?
O1 Hg1 O5 99.21(13) . . ?
O2 Hg1 O5 141.88(12) . . ?
C11 P1 C21 109.9(2) . . ?
C11 P1 C31 106.3(2) . . ?
C21 P1 C31 109.0(2) . . ?
C11 P1 Hg1 111.30(16) . . ?
C21 P1 Hg1 113.47(15) . . ?
C31 P1 Hg1 106.52(16) . . ?
C51 P2 C61 107.5(2) . . ?
C51 P2 C41 105.7(2) . . ?
C61 P2 C41 105.6(2) . . ?
C51 P2 Hg1 113.03(15) . . ?
C61 P2 Hg1 116.59(16) . . ?
C41 P2 Hg1 107.65(15) . . ?
O3 N1 O2 120.4(6) . . ?
O3 N1 O1 120.2(6) . . ?
O2 N1 O1 119.3(5) . . ?
N1 O1 Hg1 103.1(3) . . ?
N1 O2 Hg1 84.3(3) . . ?
O5 N2 O6 122.2(5) . . ?
O5 N2 O4 119.2(4) . . ?
O6 N2 O4 118.6(5) . . ?
N2 O4 Hg1 111.0(3) . . ?
N2 O5 Hg1 84.5(3) . . ?
C12 C11 P1 111.5(3) . . ?
C17 C12 C13 118.3(4) . . ?
C17 C12 C11 119.9(4) . . ?
C13 C12 C11 121.8(4) . . ?
C14 C13 C12 121.0(5) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 119.3(4) . . ?
C15 C16 C17 120.2(5) . . ?
C12 C17 C16 120.8(4) . . ?
C22 C21 P1 115.3(3) . . ?
C27 C22 C23 118.3(5) . . ?
C27 C22 C21 119.5(4) . . ?
C23 C22 C21 122.1(4) . . ?
C22 C23 C24 120.7(5) . . ?
C25 C24 C23 119.7(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C27 120.2(5) . . ?
C22 C27 C26 120.9(5) . . ?
C32 C31 P1 116.5(3) . . ?
C33 C32 C37 118.4(4) . . ?
C33 C32 C31 121.6(4) . . ?
C37 C32 C31 120.0(4) . . ?
C34 C33 C32 121.6(5) . . ?
C33 C34 C35 119.0(5) . . ?
C36 C35 C34 120.8(5) . . ?
C35 C36 C37 119.8(5) . . ?
C36 C37 C32 120.4(5) . . ?
C42 C41 P2 113.4(3) . . ?
C43 C42 C47 118.2(4) . . ?
C43 C42 C41 120.5(4) . . ?
C47 C42 C41 121.3(4) . . ?
C42 C43 C44 121.1(5) . . ?
C45 C44 C43 119.8(5) . . ?
C46 C45 C44 119.9(5) . . ?
C45 C46 C47 120.2(5) . . ?
C46 C47 C42 120.9(5) . . ?
C52 C51 P2 115.8(3) . . ?
C57 C52 C53 118.5(4) . . ?
C57 C52 C51 121.6(4) . . ?
C53 C52 C51 119.8(4) . . ?
C54 C53 C52 121.0(5) . . ?
C55 C54 C53 119.7(5) . . ?
C54 C55 C56 120.3(5) . . ?
C55 C56 C57 119.8(5) . . ?
C52 C57 C56 120.7(5) . . ?
C62 C61 P2 112.3(3) . . ?
C63 C62 C67 118.1(4) . . ?
C63 C62 C61 121.3(4) . . ?
C67 C62 C61 120.6(4) . . ?
C64 C63 C62 121.6(5) . . ?
C63 C64 C65 120.0(5) . . ?
C66 C65 C64 119.0(5) . . ?
C65 C66 C67 121.2(5) . . ?
C66 C67 C62 120.1(5) . . ?
P2A Hg1A P1A 150.85(4) . . ?
P2A Hg1A O1A 112.93(8) . . ?
P1A Hg1A O1A 88.12(8) . . ?
P2A Hg1A O4A 91.32(9) . . ?
P1A Hg1A O4A 113.43(9) . . ?
O1A Hg1A O4A 78.14(12) . . ?
P2A Hg1A O5A 107.80(8) . . ?
P1A Hg1A O5A 81.10(8) . . ?
O1A Hg1A O5A 110.82(11) . . ?
O4A Hg1A O5A 47.22(11) . . ?
P2A Hg1A O2A 79.91(7) . . ?
P1A Hg1A O2A 104.90(7) . . ?
O1A Hg1A O2A 44.66(10) . . ?
O4A Hg1A O2A 108.33(11) . . ?
O5A Hg1A O2A 153.16(10) . . ?
C41A P1A C51A 106.0(2) . . ?
C41A P1A C61A 105.6(2) . . ?
C51A P1A C61A 103.6(2) . . ?
C41A P1A Hg1A 109.48(16) . . ?
C51A P1A Hg1A 116.56(16) . . ?
C61A P1A Hg1A 114.68(16) . . ?
C31A P2A C21A 106.8(2) . . ?
C31A P2A C11A 105.6(2) . . ?
C21A P2A C11A 103.5(2) . . ?
C31A P2A Hg1A 107.90(15) . . ?
C21A P2A Hg1A 116.90(16) . . ?
C11A P2A Hg1A 115.29(14) . . ?
O3A N1A O2A 120.7(4) . . ?
O3A N1A O1A 120.4(4) . . ?
O2A N1A O1A 118.9(4) . . ?
N1A O1A Hg1A 111.3(3) . . ?
N1A O2A Hg1A 85.2(3) . . ?
O6A N2A O5A 122.3(5) . . ?
O6A N2A O4A 119.3(5) . . ?
O5A N2A O4A 118.5(4) . . ?
N2A O4A Hg1A 104.9(3) . . ?
N2A O5A Hg1A 89.3(3) . . ?
C12A C11A P2A 114.7(3) . . ?
C17A C12A C13A 119.1(4) . . ?
C17A C12A C11A 121.9(4) . . ?
C13A C12A C11A 119.0(4) . . ?
C14A C13A C12A 120.0(5) . . ?
C15A C14A C13A 120.8(5) . . ?
C14A C15A C16A 119.5(5) . . ?
C15A C16A C17A 120.9(5) . . ?
C16A C17A C12A 119.6(5) . . ?
C22A C21A P2A 115.3(3) . . ?
C27A C22A C23A 118.4(4) . . ?
C27A C22A C21A 121.2(4) . . ?
C23A C22A C21A 120.3(4) . . ?
C24A C23A C22A 120.5(4) . . ?
C25A C24A C23A 120.4(5) . . ?
C26A C25A C24A 119.0(5) . . ?
C25A C26A C27A 121.1(5) . . ?
C22A C27A C26A 120.6(5) . . ?
C32A C31A P2A 112.0(3) . . ?
C33A C32A C37A 118.5(4) . . ?
C33A C32A C31A 120.7(4) . . ?
C37A C32A C31A 120.8(4) . . ?
C34A C33A C32A 120.9(4) . . ?
C35A C34A C33A 120.1(5) . . ?
C34A C35A C36A 119.8(5) . . ?
C37A C36A C35A 120.1(5) . . ?
C36A C37A C32A 120.5(5) . . ?
C42A C41A P1A 113.1(3) . . ?
C43A C42A C47A 119.1(4) . . ?
C43A C42A C41A 120.4(4) . . ?
C47A C42A C41A 120.4(4) . . ?
C42A C43A C44A 120.4(5) . . ?
C45A C44A C43A 119.9(5) . . ?
C44A C45A C46A 120.1(5) . . ?
C45A C46A C47A 120.3(5) . . ?
C46A C47A C42A 120.2(5) . . ?
C52A C51A P1A 115.3(3) . . ?
C57A C52A C53A 119.5(4) . . ?
C57A C52A C51A 119.6(4) . . ?
C53A C52A C51A 120.9(4) . . ?
C54A C53A C52A 120.6(5) . . ?
C53A C54A C55A 120.1(5) . . ?
C56A C55A C54A 119.0(5) . . ?
C57A C56A C55A 121.0(5) . . ?
C56A C57A C52A 119.8(4) . . ?
C62A C61A P1A 113.1(3) . . ?
C63A C62A C67A 118.5(5) . . ?
C63A C62A C61A 121.6(4) . . ?
C67A C62A C61A 119.8(4) . . ?
C62A C63A C64A 120.8(5) . . ?
C63A C64A C65A 120.6(5) . . ?
C66A C65A C64A 118.9(5) . . ?
C65A C66A C67A 120.5(5) . . ?
C66A C67A C62A 120.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 P2 2.4159(11) . ?
Hg1 P1 2.4288(12) . ?
Hg1 O4 2.479(4) . ?
Hg1 O1 2.601(4) . ?
Hg1 O2 3.010(4) . ?
Hg1 O5 3.031(4) . ?
P1 C11 1.818(4) . ?
P1 C21 1.839(4) . ?
P1 C31 1.840(5) . ?
P2 C51 1.828(4) . ?
P2 C61 1.829(5) . ?
P2 C41 1.833(4) . ?
N1 O3 1.237(5) . ?
N1 O2 1.247(6) . ?
N1 O1 1.267(6) . ?
N2 O5 1.233(6) . ?
N2 O6 1.243(6) . ?
N2 O4 1.266(5) . ?
C11 C12 1.502(6) . ?
C12 C17 1.384(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.380(7) . ?
C15 C16 1.384(7) . ?
C16 C17 1.391(6) . ?
C21 C22 1.511(6) . ?
C22 C27 1.386(7) . ?
C22 C23 1.389(7) . ?
C23 C24 1.397(7) . ?
C24 C25 1.376(8) . ?
C25 C26 1.370(8) . ?
C26 C27 1.387(7) . ?
C31 C32 1.505(6) . ?
C32 C33 1.390(6) . ?
C32 C37 1.396(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.386(7) . ?
C35 C36 1.379(7) . ?
C36 C37 1.390(7) . ?
C41 C42 1.506(6) . ?
C42 C43 1.382(6) . ?
C42 C47 1.389(6) . ?
C43 C44 1.389(7) . ?
C44 C45 1.376(8) . ?
C45 C46 1.375(8) . ?
C46 C47 1.380(7) . ?
C51 C52 1.512(6) . ?
C52 C57 1.385(6) . ?
C52 C53 1.392(6) . ?
C53 C54 1.379(7) . ?
C54 C55 1.375(7) . ?
C55 C56 1.381(8) . ?
C56 C57 1.387(7) . ?
C61 C62 1.510(6) . ?
C62 C63 1.385(7) . ?
C62 C67 1.393(6) . ?
C63 C64 1.373(7) . ?
C64 C65 1.389(8) . ?
C65 C66 1.369(8) . ?
C66 C67 1.386(7) . ?
Hg1A P2A 2.4313(11) . ?
Hg1A P1A 2.4348(12) . ?
Hg1A O1A 2.510(3) . ?
Hg1A O4A 2.523(4) . ?
Hg1A O5A 2.868(4) . ?
Hg1A O2A 3.048(4) . ?
P1A C41A 1.824(5) . ?
P1A C51A 1.825(4) . ?
P1A C61A 1.828(5) . ?
P2A C31A 1.828(4) . ?
P2A C21A 1.832(5) . ?
P2A C11A 1.833(4) . ?
N1A O3A 1.240(5) . ?
N1A O2A 1.252(5) . ?
N1A O1A 1.268(5) . ?
O6A N2A 1.225(5) . ?
N2A O5A 1.250(6) . ?
N2A O4A 1.289(5) . ?
C11A C12A 1.516(6) . ?
C12A C17A 1.393(6) . ?
C12A C13A 1.395(7) . ?
C13A C14A 1.385(7) . ?
C14A C15A 1.367(8) . ?
C15A C16A 1.380(8) . ?
C16A C17A 1.384(7) . ?
C21A C22A 1.506(6) . ?
C22A C27A 1.381(6) . ?
C22A C23A 1.396(6) . ?
C23A C24A 1.390(7) . ?
C24A C25A 1.382(7) . ?
C25A C26A 1.373(7) . ?
C26A C27A 1.385(7) . ?
C31A C32A 1.501(6) . ?
C32A C33A 1.381(6) . ?
C32A C37A 1.398(6) . ?
C33A C34A 1.380(6) . ?
C34A C35A 1.378(7) . ?
C35A C36A 1.382(7) . ?
C36A C37A 1.378(7) . ?
C41A C42A 1.515(6) . ?
C42A C43A 1.384(6) . ?
C42A C47A 1.396(6) . ?
C43A C44A 1.397(7) . ?
C44A C45A 1.379(7) . ?
C45A C46A 1.379(7) . ?
C46A C47A 1.385(7) . ?
C51A C52A 1.514(6) . ?
C52A C57A 1.379(6) . ?
C52A C53A 1.384(6) . ?
C53A C54A 1.379(7) . ?
C54A C55A 1.384(7) . ?
C55A C56A 1.383(7) . ?
C56A C57A 1.379(7) . ?
C61A C62A 1.516(7) . ?
C62A C63A 1.373(7) . ?
C62A C67A 1.388(7) . ?
C63A C64A 1.382(8) . ?
C64A C65A 1.385(8) . ?
C65A C66A 1.370(8) . ?
C66A C67A 1.386(7) . ?
