#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003893.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_7003893
loop_
_publ_author_name
'Dorsey, Christopher L.'
'Jewula, Pawel'
'Hudnall, Todd W.'
'Hoefelmeyer, James D.'
'Taylor, Thomas J.'
'Honesty, Nicole R.'
'Chiu, Ching-Wen'
'Schulte, Marcus'
'Gabbaï, François P.'
_publ_section_title
;
 Fluoride ion complexation by a B2/Hg heteronuclear tridentate lewis
 acid
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4442
_journal_page_last               4450
_journal_paper_doi               10.1039/b801040d
_journal_year                    2008
_chemical_formula_sum            'C56.5 H56.5 B2 Cl1.5 Hg'
_chemical_formula_weight         1010.90
_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                 98.204(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1981(19)
_cell_length_b                   27.747(4)
_cell_length_c                   14.241(3)
_cell_measurement_reflns_used    740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      96.803
_cell_measurement_theta_min      7.983
_cell_volume                     4770.7(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31362
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    6.822
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.103
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     628
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                4409
_reflns_number_total             6768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801040d.txt
_cod_data_source_block           sol
_cod_original_cell_volume        4770.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C56.50 H56.50 B2 Cl1.50 Hg'
_cod_database_code               7003893
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 -0.24061(4) 0.383929(17) -0.46008(3) 0.02493(18) Uani 1 1 d U . .
B1 B -0.0145(12) 0.3264(5) -0.3339(10) 0.0274(14) Uani 1 1 d U . .
C1 C -0.2281(10) 0.3950(5) -0.3077(8) 0.0287(17) Uani 1 1 d U . .
C2 C -0.2991(10) 0.4312(5) -0.2972(9) 0.0330(18) Uani 1 1 d U . .
H2 H -0.3399 0.4459 -0.3514 0.040 Uiso 1 1 calc R . .
B2 B -0.4705(11) 0.3264(5) -0.5822(10) 0.0257(14) Uani 1 1 d U . .
C3 C -0.3128(11) 0.4474(5) -0.2037(9) 0.0366(19) Uani 1 1 d U . .
H3 H -0.3601 0.4736 -0.1941 0.044 Uiso 1 1 calc R . .
C4 C -0.2522(10) 0.4224(5) -0.1268(9) 0.0341(18) Uani 1 1 d U . .
H4 H -0.2632 0.4303 -0.0639 0.041 Uiso 1 1 calc R . .
C5 C -0.1142(10) 0.3636(5) -0.0602(9) 0.0321(18) Uani 1 1 d U . .
H5 H -0.1261 0.3730 0.0016 0.039 Uiso 1 1 calc R . .
C6 C -0.0376(11) 0.3286(5) -0.0700(9) 0.0330(18) Uani 1 1 d U . .
H6 H 0.0026 0.3134 -0.0160 0.040 Uiso 1 1 calc R . .
C7 C -0.0200(11) 0.3157(5) -0.1629(9) 0.0309(17) Uani 1 1 d U . .
H7 H 0.0323 0.2912 -0.1705 0.037 Uiso 1 1 calc R . .
C8 C -0.0753(10) 0.3374(5) -0.2425(8) 0.0282(15) Uani 1 1 d U . .
C9 C -0.1586(10) 0.3719(4) -0.2333(8) 0.0276(15) Uani 1 1 d U . .
C10 C -0.1766(10) 0.3863(5) -0.1406(8) 0.0285(15) Uani 1 1 d U . .
C11 C 0.0356(10) 0.2714(5) -0.3357(8) 0.0277(14) Uani 1 1 d U . .
C12 C 0.1523(10) 0.2663(5) -0.3320(8) 0.0298(16) Uani 1 1 d U . .
C13 C 0.1950(11) 0.2206(5) -0.3320(9) 0.0330(17) Uani 1 1 d U . .
H13 H 0.2719 0.2165 -0.3342 0.040 Uiso 1 1 calc R . .
C14 C 0.1276(11) 0.1794(5) -0.3287(9) 0.0343(17) Uani 1 1 d U . .
C15 C 0.0172(11) 0.1852(5) -0.3256(8) 0.0315(17) Uani 1 1 d U . .
H15 H -0.0284 0.1579 -0.3203 0.038 Uiso 1 1 calc R . .
C16 C -0.0293(10) 0.2319(5) -0.3304(8) 0.0284(16) Uani 1 1 d U . .
C17 C 0.2291(10) 0.3088(5) -0.3269(10) 0.036(3) Uani 1 1 d U . .
H17A H 0.3060 0.2976 -0.3148 0.054 Uiso 1 1 calc R . .
H17B H 0.2144 0.3302 -0.2753 0.054 Uiso 1 1 calc R . .
H17C H 0.2169 0.3264 -0.3872 0.054 Uiso 1 1 calc R . .
C18 C 0.1812(13) 0.1293(5) -0.3308(11) 0.046(3) Uani 1 1 d U . .
H18A H 0.1981 0.1226 -0.3948 0.070 Uiso 1 1 calc R . .
H18B H 0.1299 0.1048 -0.3133 0.070 Uiso 1 1 calc R . .
H18C H 0.2498 0.1284 -0.2856 0.070 Uiso 1 1 calc R . .
C19 C -0.1539(10) 0.2344(5) -0.3295(9) 0.033(2) Uani 1 1 d U . .
H19A H -0.1879 0.2542 -0.3828 0.049 Uiso 1 1 calc R . .
H19B H -0.1686 0.2488 -0.2698 0.049 Uiso 1 1 calc R . .
H19C H -0.1851 0.2018 -0.3355 0.049 Uiso 1 1 calc R . .
C21 C 0.0157(9) 0.3640(4) -0.4062(8) 0.0264(14) Uani 1 1 d U . .
C22 C 0.0182(9) 0.3505(5) -0.5023(8) 0.0265(15) Uani 1 1 d U . .
C23 C 0.0619(9) 0.3814(5) -0.5640(8) 0.0268(16) Uani 1 1 d U . .
H23 H 0.0643 0.3715 -0.6275 0.032 Uiso 1 1 calc R . .
C24 C 0.1024(9) 0.4271(5) -0.5345(9) 0.0282(16) Uani 1 1 d U . .
C25 C 0.0969(9) 0.4404(5) -0.4427(9) 0.0276(16) Uani 1 1 d U . .
H25 H 0.1224 0.4715 -0.4224 0.033 Uiso 1 1 calc R . .
C26 C 0.0554(9) 0.4101(5) -0.3777(8) 0.0256(16) Uani 1 1 d U . .
C27 C -0.0273(11) 0.3037(5) -0.5443(9) 0.031(2) Uani 1 1 d U . .
H27A H 0.0220 0.2773 -0.5201 0.046 Uiso 1 1 calc R . .
H27B H -0.0324 0.3052 -0.6136 0.046 Uiso 1 1 calc R . .
H27C H -0.1011 0.2983 -0.5268 0.046 Uiso 1 1 calc R . .
C28 C 0.1479(11) 0.4616(5) -0.6030(10) 0.037(3) Uani 1 1 d U . .
H28A H 0.0866 0.4743 -0.6482 0.055 Uiso 1 1 calc R . .
H28B H 0.1999 0.4444 -0.6374 0.055 Uiso 1 1 calc R . .
H28C H 0.1863 0.4883 -0.5672 0.055 Uiso 1 1 calc R . .
C29 C 0.0630(10) 0.4277(5) -0.2766(9) 0.030(2) Uani 1 1 d U . .
H29A H -0.0093 0.4400 -0.2653 0.045 Uiso 1 1 calc R . .
H29B H 0.1182 0.4535 -0.2658 0.045 Uiso 1 1 calc R . .
H29C H 0.0851 0.4009 -0.2330 0.045 Uiso 1 1 calc R . .
C31 C -0.2563(7) 0.3898(4) -0.6041(7) 0.0177(14) Uani 1 1 d DU . .
C32 C -0.1803(9) 0.4220(4) -0.6283(9) 0.0258(16) Uani 1 1 d DU . .
H32 H -0.1359 0.4371 -0.5762 0.031 Uiso 1 1 calc R . .
C33 C -0.1570(10) 0.4364(4) -0.7198(9) 0.0300(17) Uani 1 1 d U . .
H33 H -0.0992 0.4584 -0.7276 0.036 Uiso 1 1 calc R . .
C34 C -0.2239(10) 0.4165(5) -0.7959(9) 0.0308(18) Uani 1 1 d U . .
H34 H -0.2164 0.4258 -0.8588 0.037 Uiso 1 1 calc R . .
C35 C -0.3740(11) 0.3612(5) -0.8568(9) 0.0331(18) Uani 1 1 d U . .
H35 H -0.3643 0.3704 -0.9193 0.040 Uiso 1 1 calc R . .
C36 C -0.4518(11) 0.3298(5) -0.8443(9) 0.0329(18) Uani 1 1 d U . .
H36 H -0.4929 0.3147 -0.8979 0.040 Uiso 1 1 calc R . .
C37 C -0.4750(10) 0.3184(4) -0.7535(8) 0.0291(17) Uani 1 1 d U . .
H37 H -0.5339 0.2968 -0.7471 0.035 Uiso 1 1 calc R . .
C38 C -0.4134(9) 0.3381(4) -0.6718(8) 0.0247(14) Uani 1 1 d U . .
C39 C -0.3223(9) 0.3716(4) -0.6803(8) 0.0237(14) Uani 1 1 d DU . .
C40 C -0.3052(10) 0.3814(5) -0.7790(9) 0.0316(15) Uani 1 1 d U . .
C41 C -0.4958(9) 0.3653(4) -0.5048(8) 0.0263(14) Uani 1 1 d U . .
C42 C -0.4973(9) 0.3510(5) -0.4090(8) 0.0262(15) Uani 1 1 d U . .
C43 C -0.5388(9) 0.3827(5) -0.3468(8) 0.0279(16) Uani 1 1 d U . .
H43 H -0.5380 0.3734 -0.2825 0.034 Uiso 1 1 calc R . .
C44 C -0.5810(10) 0.4270(5) -0.3759(9) 0.0291(16) Uani 1 1 d U . .
C45 C -0.5770(10) 0.4408(5) -0.4671(9) 0.0294(17) Uani 1 1 d U . .
H45 H -0.6039 0.4718 -0.4875 0.035 Uiso 1 1 calc R . .
C46 C -0.5343(10) 0.4107(5) -0.5314(9) 0.0274(16) Uani 1 1 d U . .
C47 C -0.4469(11) 0.3033(4) -0.3711(9) 0.031(2) Uani 1 1 d U . .
H47A H -0.5039 0.2782 -0.3789 0.047 Uiso 1 1 calc R . .
H47B H -0.4178 0.3067 -0.3037 0.047 Uiso 1 1 calc R . .
H47C H -0.3866 0.2943 -0.4063 0.047 Uiso 1 1 calc R . .
C48 C -0.6266(10) 0.4609(5) -0.3068(10) 0.038(3) Uani 1 1 d U . .
H48A H -0.6528 0.4906 -0.3398 0.057 Uiso 1 1 calc R . .
H48B H -0.5681 0.4686 -0.2544 0.057 Uiso 1 1 calc R . .
H48C H -0.6884 0.4452 -0.2817 0.057 Uiso 1 1 calc R . .
C49 C -0.5413(11) 0.4319(5) -0.6324(9) 0.032(2) Uani 1 1 d U . .
H49A H -0.5695 0.4073 -0.6790 0.048 Uiso 1 1 calc R . .
H49B H -0.4675 0.4421 -0.6437 0.048 Uiso 1 1 calc R . .
H49C H -0.5915 0.4596 -0.6385 0.048 Uiso 1 1 calc R . .
C51 C -0.5155(10) 0.2739(5) -0.5800(9) 0.0293(14) Uani 1 1 d U . .
C52 C -0.6313(10) 0.2659(5) -0.5775(9) 0.0327(16) Uani 1 1 d U . .
C53 C -0.6719(11) 0.2203(5) -0.5783(9) 0.0354(18) Uani 1 1 d U . .
H53 H -0.7485 0.2158 -0.5753 0.042 Uiso 1 1 calc R . .
C54 C -0.6048(11) 0.1796(5) -0.5835(9) 0.0377(18) Uani 1 1 d U . .
C55 C -0.4922(11) 0.1877(5) -0.5894(9) 0.0347(17) Uani 1 1 d U . .
H55 H -0.4468 0.1605 -0.5969 0.042 Uiso 1 1 calc R . .
C56 C -0.4447(11) 0.2319(5) -0.5851(9) 0.0314(16) Uani 1 1 d U . .
C57 C -0.7105(10) 0.3064(5) -0.5789(10) 0.039(3) Uani 1 1 d U . .
H57A H -0.7859 0.2937 -0.5821 0.059 Uiso 1 1 calc R . .
H57B H -0.7058 0.3267 -0.6345 0.059 Uiso 1 1 calc R . .
H57C H -0.6924 0.3256 -0.5211 0.059 Uiso 1 1 calc R . .
C58 C -0.6499(14) 0.1292(5) -0.5828(11) 0.052(3) Uani 1 1 d U . .
H58A H -0.7272 0.1290 -0.6133 0.078 Uiso 1 1 calc R . .
H58B H -0.6459 0.1180 -0.5171 0.078 Uiso 1 1 calc R . .
H58C H -0.6059 0.1078 -0.6175 0.078 Uiso 1 1 calc R . .
C59 C -0.3228(10) 0.2379(5) -0.5883(10) 0.037(3) Uani 1 1 d U . .
H59A H -0.2882 0.2061 -0.5899 0.056 Uiso 1 1 calc R . .
H59B H -0.2889 0.2555 -0.5318 0.056 Uiso 1 1 calc R . .
H59C H -0.3119 0.2561 -0.6453 0.056 Uiso 1 1 calc R . .
C1_1 C 0.0121(7) 0.4649(3) -0.0487(5) 0.0232(15) Uani 0.25 1 d PDU A -1
H1B_1 H -0.0228 0.4349 -0.0783 0.028 Uiso 0.25 1 calc PR A -1
Cl1_1 Cl -0.0210(8) 0.5226(4) -0.0992(5) 0.0232(15) Uani 0.25 1 d PDU A -1
Cl2_1 Cl 0.1581(6) 0.4736(4) -0.0336(6) 0.0232(15) Uani 0.25 1 d PDU A -1
Cl3_1 Cl -0.0039(7) 0.4819(4) 0.0691(5) 0.0232(15) Uani 0.25 1 d PDU A -1
C1_2 C 0.4735(9) 0.4765(4) -0.0599(7) 0.051(2) Uani 0.25 1 d PDU B -3
H1C_2 H 0.4879 0.4493 -0.1026 0.061 Uiso 0.25 1 calc PR B -3
Cl1_2 Cl 0.3375(7) 0.4896(5) -0.0355(10) 0.051(2) Uani 0.25 1 d PDU B -3
Cl2_2 Cl 0.5368(9) 0.4787(5) 0.0606(8) 0.051(2) Uani 0.25 1 d PDU B -3
Cl3_2 Cl 0.5061(11) 0.5371(4) -0.0863(9) 0.051(2) Uani 0.25 1 d PDU B -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C31 Hg1 C1 167.2(4) . . ?
C21 B1 C8 126.1(12) . . ?
C21 B1 C11 119.4(11) . . ?
C8 B1 C11 113.7(11) . . ?
C2 C1 C9 125.5(12) . . ?
C2 C1 Hg1 105.1(9) . . ?
C9 C1 Hg1 129.3(9) . . ?
C1 C2 C3 119.9(13) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C51 B2 C38 114.1(11) . . ?
C51 B2 C41 120.8(11) . . ?
C38 B2 C41 124.8(11) . . ?
C4 C3 C2 116.5(12) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C10 C4 C3 121.8(12) . . ?
C10 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C10 121.7(11) . . ?
C6 C5 H5 119.1 . . ?
C10 C5 H5 119.1 . . ?
C5 C6 C7 118.0(12) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 122.6(13) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 119.7(11) . . ?
C7 C8 B1 110.7(11) . . ?
C9 C8 B1 128.3(11) . . ?
C1 C9 C8 126.8(11) . . ?
C1 C9 C10 114.4(11) . . ?
C8 C9 C10 118.8(11) . . ?
C4 C10 C9 121.6(12) . . ?
C4 C10 C5 119.4(11) . . ?
C9 C10 C5 118.9(12) . . ?
C16 C11 C12 120.4(12) . . ?
C16 C11 B1 121.7(11) . . ?
C12 C11 B1 117.6(11) . . ?
C13 C12 C11 117.9(12) . . ?
C13 C12 C17 119.6(11) . . ?
C11 C12 C17 122.5(12) . . ?
C12 C13 C14 121.8(12) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.2(12) . . ?
C15 C14 C18 122.1(13) . . ?
C13 C14 C18 118.7(12) . . ?
C14 C15 C16 120.0(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(12) . . ?
C11 C16 C19 123.6(12) . . ?
C15 C16 C19 115.9(11) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 117.5(11) . . ?
C26 C21 B1 121.8(11) . . ?
C22 C21 B1 120.2(11) . . ?
C23 C22 C21 120.6(12) . . ?
C23 C22 C27 115.8(11) . . ?
C21 C22 C27 123.6(11) . . ?
C22 C23 C24 121.3(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 117.8(11) . . ?
C25 C24 C28 120.8(12) . . ?
C23 C24 C28 121.3(11) . . ?
C24 C25 C26 122.9(12) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 119.8(11) . . ?
C25 C26 C29 117.4(11) . . ?
C21 C26 C29 122.6(11) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C31 C32 112.9(10) . . ?
C39 C31 Hg1 137.4(8) . . ?
C32 C31 Hg1 109.7(7) . . ?
C31 C32 C33 130.0(11) . . ?
C31 C32 H32 115.0 . . ?
C33 C32 H32 115.0 . . ?
C34 C33 C32 115.6(11) . . ?
C34 C33 H33 122.2 . . ?
C32 C33 H33 122.2 . . ?
C33 C34 C40 119.2(11) . . ?
C33 C34 H34 120.4 . . ?
C40 C34 H34 120.4 . . ?
C36 C35 C40 121.0(12) . . ?
C36 C35 H35 119.5 . . ?
C40 C35 H35 119.5 . . ?
C35 C36 C37 121.3(13) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 121.6(12) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 120.0(10) . . ?
C37 C38 B2 110.3(10) . . ?
C39 C38 B2 128.8(10) . . ?
C31 C39 C38 122.8(10) . . ?
C31 C39 C40 123.2(10) . . ?
C38 C39 C40 114.0(10) . . ?
C35 C40 C34 119.1(11) . . ?
C35 C40 C39 121.9(11) . . ?
C34 C40 C39 118.6(11) . . ?
C46 C41 C42 117.9(11) . . ?
C46 C41 B2 121.1(11) . . ?
C42 C41 B2 120.1(11) . . ?
C43 C42 C41 119.2(12) . . ?
C43 C42 C47 119.2(11) . . ?
C41 C42 C47 121.4(11) . . ?
C44 C43 C42 121.9(11) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 118.4(11) . . ?
C45 C44 C48 120.6(12) . . ?
C43 C44 C48 120.9(12) . . ?
C44 C45 C46 121.7(12) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 120.8(12) . . ?
C41 C46 C49 125.1(11) . . ?
C45 C46 C49 114.0(11) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C56 118.1(12) . . ?
C52 C51 B2 119.6(12) . . ?
C56 C51 B2 122.2(11) . . ?
C53 C52 C51 120.1(13) . . ?
C53 C52 C57 118.1(12) . . ?
C51 C52 C57 121.8(12) . . ?
C52 C53 C54 122.4(13) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 117.1(13) . . ?
C53 C54 C58 122.1(13) . . ?
C55 C54 C58 120.7(14) . . ?
C56 C55 C54 123.9(13) . . ?
C56 C55 H55 118.1 . . ?
C54 C55 H55 118.1 . . ?
C55 C56 C51 118.3(12) . . ?
C55 C56 C59 121.1(12) . . ?
C51 C56 C59 120.6(12) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl3_1 C1_1 Cl2_1 95.30(7) . . ?
Cl3_1 C1_1 Cl1_1 95.30(7) . . ?
Cl2_1 C1_1 Cl1_1 95.28(7) . . ?
Cl3_1 C1_1 H1B_1 121.4 . . ?
Cl2_1 C1_1 H1B_1 121.4 . . ?
Cl1_1 C1_1 H1B_1 121.4 . . ?
Cl1_2 C1_2 Cl2_2 95.28(7) . . ?
Cl1_2 C1_2 Cl3_2 95.27(7) . . ?
Cl2_2 C1_2 Cl3_2 95.27(7) . . ?
Cl1_2 C1_2 H1C_2 121.4 . . ?
Cl2_2 C1_2 H1C_2 121.4 . . ?
Cl3_2 C1_2 H1C_2 121.4 . . ?
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 C31 2.039(10) . ?
Hg1 C1 2.176(12) . ?
B1 C21 1.546(18) . ?
B1 C8 1.617(18) . ?
B1 C11 1.646(19) . ?
C1 C2 1.348(17) . ?
C1 C9 1.411(18) . ?
C2 C3 1.438(17) . ?
C2 H2 0.9500 . ?
B2 C51 1.560(19) . ?
B2 C38 1.571(17) . ?
B2 C41 1.603(18) . ?
C3 C4 1.414(19) . ?
C3 H3 0.9500 . ?
C4 C10 1.393(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(18) . ?
C5 C10 1.428(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(17) . ?
C9 C10 1.426(16) . ?
C11 C16 1.361(17) . ?
C11 C12 1.423(17) . ?
C12 C13 1.372(18) . ?
C12 C17 1.501(18) . ?
C13 C14 1.411(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(18) . ?
C14 C18 1.540(18) . ?
C15 C16 1.411(18) . ?
C15 H15 0.9500 . ?
C16 C19 1.522(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.409(17) . ?
C21 C22 1.424(17) . ?
C22 C23 1.389(17) . ?
C22 C27 1.500(17) . ?
C23 C24 1.402(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(18) . ?
C24 C28 1.527(17) . ?
C25 C26 1.397(17) . ?
C25 H25 0.9500 . ?
C26 C29 1.510(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C39 1.354(11) . ?
C31 C32 1.366(11) . ?
C32 C33 1.431(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(18) . ?
C33 H33 0.9500 . ?
C34 C40 1.435(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.319(18) . ?
C35 C40 1.407(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.467(16) . ?
C39 C40 1.475(16) . ?
C41 C46 1.379(17) . ?
C41 C42 1.424(17) . ?
C42 C43 1.394(16) . ?
C42 C47 1.525(18) . ?
C43 C44 1.375(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.362(18) . ?
C44 C48 1.523(17) . ?
C45 C46 1.395(17) . ?
C45 H45 0.9500 . ?
C46 C49 1.544(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.435(17) . ?
C51 C56 1.456(18) . ?
C52 C53 1.360(18) . ?
C52 C57 1.480(19) . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(19) . ?
C54 C58 1.501(19) . ?
C55 C56 1.356(18) . ?
C55 H55 0.9500 . ?
C56 C59 1.503(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C1_1 Cl3_1 1.7799(11) . ?
C1_1 Cl2_1 1.7799(11) . ?
C1_1 Cl1_1 1.7800(10) . ?
C1_1 H1B_1 1.0000 . ?
C1_2 Cl1_2 1.7799(10) . ?
C1_2 Cl2_2 1.7800(11) . ?
C1_2 Cl3_2 1.7800(10) . ?
C1_2 H1C_2 1.0000 . ?
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
_geom_torsion_publ_flag
C31 Hg1 C1 C2 36(2) . . . . ?
C31 Hg1 C1 C9 -141.0(16) . . . . ?
C9 C1 C2 C3 -4(2) . . . . ?
Hg1 C1 C2 C3 179.1(10) . . . . ?
C1 C2 C3 C4 -2.3(19) . . . . ?
C2 C3 C4 C10 4.8(19) . . . . ?
C10 C5 C6 C7 1.0(19) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -4.0(19) . . . . ?
C6 C7 C8 B1 164.0(12) . . . . ?
C21 B1 C8 C7 -131.5(13) . . . . ?
C11 B1 C8 C7 38.0(14) . . . . ?
C21 B1 C8 C9 35(2) . . . . ?
C11 B1 C8 C9 -155.4(12) . . . . ?
C2 C1 C9 C8 -173.1(13) . . . . ?
Hg1 C1 C9 C8 3.6(19) . . . . ?
C2 C1 C9 C10 6.6(19) . . . . ?
Hg1 C1 C9 C10 -176.7(8) . . . . ?
C7 C8 C9 C1 -175.4(12) . . . . ?
B1 C8 C9 C1 19(2) . . . . ?
C7 C8 C9 C10 5.0(18) . . . . ?
B1 C8 C9 C10 -160.6(12) . . . . ?
C3 C4 C10 C9 -1.6(19) . . . . ?
C3 C4 C10 C5 177.4(12) . . . . ?
C1 C9 C10 C4 -3.8(18) . . . . ?
C8 C9 C10 C4 175.8(11) . . . . ?
C1 C9 C10 C5 177.2(10) . . . . ?
C8 C9 C10 C5 -3.2(18) . . . . ?
C6 C5 C10 C4 -178.9(12) . . . . ?
C6 C5 C10 C9 0.2(19) . . . . ?
C21 B1 C11 C16 -134.4(12) . . . . ?
C8 B1 C11 C16 55.5(15) . . . . ?
C21 B1 C11 C12 52.8(16) . . . . ?
C8 B1 C11 C12 -117.4(12) . . . . ?
C16 C11 C12 C13 6.0(18) . . . . ?
B1 C11 C12 C13 179.0(11) . . . . ?
C16 C11 C12 C17 -173.2(11) . . . . ?
B1 C11 C12 C17 -0.2(17) . . . . ?
C11 C12 C13 C14 -4.6(18) . . . . ?
C17 C12 C13 C14 174.6(12) . . . . ?
C12 C13 C14 C15 0.1(19) . . . . ?
C12 C13 C14 C18 178.9(12) . . . . ?
C13 C14 C15 C16 3.1(18) . . . . ?
C18 C14 C15 C16 -175.6(12) . . . . ?
C12 C11 C16 C15 -3.0(18) . . . . ?
B1 C11 C16 C15 -175.7(11) . . . . ?
C12 C11 C16 C19 177.2(11) . . . . ?
B1 C11 C16 C19 4.6(18) . . . . ?
C14 C15 C16 C11 -1.6(18) . . . . ?
C14 C15 C16 C19 178.1(11) . . . . ?
C8 B1 C21 C26 38.8(18) . . . . ?
C11 B1 C21 C26 -130.0(12) . . . . ?
C8 B1 C21 C22 -149.7(12) . . . . ?
C11 B1 C21 C22 41.4(16) . . . . ?
C26 C21 C22 C23 2.1(17) . . . . ?
B1 C21 C22 C23 -169.7(11) . . . . ?
C26 C21 C22 C27 -176.3(11) . . . . ?
B1 C21 C22 C27 11.9(18) . . . . ?
C21 C22 C23 C24 -1.4(17) . . . . ?
C27 C22 C23 C24 177.2(11) . . . . ?
C22 C23 C24 C25 -0.5(17) . . . . ?
C22 C23 C24 C28 -178.5(11) . . . . ?
C23 C24 C25 C26 1.6(18) . . . . ?
C28 C24 C25 C26 179.6(11) . . . . ?
C24 C25 C26 C21 -0.8(18) . . . . ?
C24 C25 C26 C29 174.9(11) . . . . ?
C22 C21 C26 C25 -1.1(16) . . . . ?
B1 C21 C26 C25 170.6(11) . . . . ?
C22 C21 C26 C29 -176.5(11) . . . . ?
B1 C21 C26 C29 -4.8(17) . . . . ?
C1 Hg1 C31 C39 -124.0(18) . . . . ?
C1 Hg1 C31 C32 54(2) . . . . ?
C39 C31 C32 C33 -4.0(18) . . . . ?
Hg1 C31 C32 C33 177.3(10) . . . . ?
C31 C32 C33 C34 2.8(19) . . . . ?
C32 C33 C34 C40 -3.8(17) . . . . ?
C40 C35 C36 C37 5(2) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C37 C38 C39 0.1(19) . . . . ?
C36 C37 C38 B2 170.0(11) . . . . ?
C51 B2 C38 C37 42.0(15) . . . . ?
C41 B2 C38 C37 -130.6(12) . . . . ?
C51 B2 C38 C39 -149.2(12) . . . . ?
C41 B2 C38 C39 38.2(19) . . . . ?
C32 C31 C39 C38 -177.1(10) . . . . ?
Hg1 C31 C39 C38 1.0(19) . . . . ?
C32 C31 C39 C40 6.4(17) . . . . ?
Hg1 C31 C39 C40 -175.5(9) . . . . ?
C37 C38 C39 C31 -176.5(11) . . . . ?
B2 C38 C39 C31 15.6(19) . . . . ?
C37 C38 C39 C40 0.2(16) . . . . ?
B2 C38 C39 C40 -167.6(12) . . . . ?
C36 C35 C40 C34 -178.1(12) . . . . ?
C36 C35 C40 C39 -5(2) . . . . ?
C33 C34 C40 C35 179.6(12) . . . . ?
C33 C34 C40 C39 6.3(18) . . . . ?
C31 C39 C40 C35 178.9(11) . . . . ?
C38 C39 C40 C35 2.2(17) . . . . ?
C31 C39 C40 C34 -8.0(19) . . . . ?
C38 C39 C40 C34 175.2(11) . . . . ?
C51 B2 C41 C46 -131.6(13) . . . . ?
C38 B2 C41 C46 40.6(17) . . . . ?
C51 B2 C41 C42 37.6(17) . . . . ?
C38 B2 C41 C42 -150.3(12) . . . . ?
C46 C41 C42 C43 1.1(17) . . . . ?
B2 C41 C42 C43 -168.4(11) . . . . ?
C46 C41 C42 C47 -174.4(11) . . . . ?
B2 C41 C42 C47 16.0(17) . . . . ?
C41 C42 C43 C44 1.6(17) . . . . ?
C47 C42 C43 C44 177.2(11) . . . . ?
C42 C43 C44 C45 -3.0(18) . . . . ?
C42 C43 C44 C48 179.6(11) . . . . ?
C43 C44 C45 C46 1.8(18) . . . . ?
C48 C44 C45 C46 179.2(11) . . . . ?
C42 C41 C46 C45 -2.3(17) . . . . ?
B2 C41 C46 C45 167.1(11) . . . . ?
C42 C41 C46 C49 -178.6(11) . . . . ?
B2 C41 C46 C49 -9.2(18) . . . . ?
C44 C45 C46 C41 0.9(19) . . . . ?
C44 C45 C46 C49 177.6(11) . . . . ?
C38 B2 C51 C52 -120.4(12) . . . . ?
C41 B2 C51 C52 52.6(16) . . . . ?
C38 B2 C51 C56 56.5(16) . . . . ?
C41 B2 C51 C56 -130.5(12) . . . . ?
C56 C51 C52 C53 1.1(18) . . . . ?
B2 C51 C52 C53 178.1(11) . . . . ?
C56 C51 C52 C57 -175.8(11) . . . . ?
B2 C51 C52 C57 1.2(18) . . . . ?
C51 C52 C53 C54 -1.3(19) . . . . ?
C57 C52 C53 C54 175.7(12) . . . . ?
C52 C53 C54 C55 -1.0(19) . . . . ?
C52 C53 C54 C58 179.0(12) . . . . ?
C53 C54 C55 C56 3.8(19) . . . . ?
C58 C54 C55 C56 -176.2(12) . . . . ?
C54 C55 C56 C51 -4.0(19) . . . . ?
C54 C55 C56 C59 177.7(12) . . . . ?
C52 C51 C56 C55 1.5(17) . . . . ?
B2 C51 C56 C55 -175.4(12) . . . . ?
C52 C51 C56 C59 179.8(11) . . . . ?
B2 C51 C56 C59 2.8(18) . . . . ?
