#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/35/1513525.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_1513525
loop_
_publ_author_name
'Flídrová, Karolína'
'Böhm, Stanislav'
'Dvořáková, Hana'
'Eigner, Václav'
'Lhoták, Pavel'
_publ_section_title
;
 Dimercuration of calix[4]arenes: novel substitution pattern in calixarene
 chemistry.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              138
_journal_page_last               141
_journal_paper_doi               10.1021/ol403133b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H46 Cl2 Hg2 O4), 3(C H2 Cl2)'
_chemical_formula_sum            'C83 H98 Cl10 Hg4 O8'
_chemical_formula_weight         2380.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                107.832(2)
_cell_angle_beta                 98.237(2)
_cell_angle_gamma                109.345(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5818(4)
_cell_length_b                   17.1690(5)
_cell_length_c                   21.3367(6)
_cell_measurement_reflns_used    14076
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     4299.9(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.133
_diffrn_reflns_theta_max         28.560
_diffrn_reflns_theta_min         2.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.851
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.136
_refine_diff_density_max         4.93
_refine_diff_density_min         -3.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0977
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         18224
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0016858
_refine_ls_shift/su_mean         0.0000534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1734
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1734
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                12640
_reflns_number_total             18224
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.89
_oxford_diffrn_Wilson_scale      0.44
_oxford_refine_ls_r_factor_ref   0.0908
_oxford_refine_ls_scale          1.553(7)
_oxford_reflns_number_all        18224
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ol403133b_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1513525
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) H   ( 733,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) H   (1033,X'S) 
RIDE C   ( 201,X'S) H   (2011,X'S) H   (2012,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) H   (2032,X'S) H   (2033,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) H   (1132,X'S) H   (1133,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) H   (2112,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) H   (2122,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) H   (2132,X'S) H   (2133,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(10) TO C(11) 
U(IJ)'S  0.0, 0.010000 = C(5) TO C(6) 
U(IJ)'S  0.0, 0.010000 = C(12) TO C(13) 
U(IJ)'S  0.0, 0.010000 = O(110) TO C(111) 
U(IJ)'S  0.0, 0.010000 = O(110) TO C(112) 
U(IJ)'S  0.0, 0.010000 = O(110) TO C(113) 
U(IJ)'S  0.0, 0.010000 = O(100) TO C(101) 
U(IJ)'S  0.0, 0.010000 = O(100) TO C(102) 
U(IJ)'S  0.0, 0.010000 = O(100) TO C(103) 
DISTANCE 1.460000 , 0.050000 = O(100) TO C(101) 
DISTANCE 1.505000 , 0.050000 = C(101) TO C(102) 
DISTANCE 1.540000 , 0.050000 = C(102) TO C(103) 
DISTANCE 2.400000 , 0.050000 = O(100) TO C(102) 
DISTANCE 2.510000 , 0.050000 = C(101) TO C(103) 
DISTANCE 1.460000 , 0.050000 = O(100) TO C(201) 
DISTANCE 1.505000 , 0.050000 = C(201) TO C(202) 
DISTANCE 1.540000 , 0.050000 = C(202) TO C(203) 
DISTANCE 2.400000 , 0.050000 = O(100) TO C(202) 
DISTANCE 2.510000 , 0.050000 = C(201) TO C(203) 
U(IJ)'S  0.0, 0.010000 = C(101) TO C(201) 
U(IJ)'S  0.0, 0.010000 = C(102) TO C(202) 
U(IJ)'S  0.0, 0.010000 = C(103) TO C(203) 
DISTANCE 1.460000 , 0.050000 = O(110) TO C(111) 
DISTANCE 1.505000 , 0.050000 = C(111) TO C(112) 
DISTANCE 1.540000 , 0.050000 = C(112) TO C(113) 
DISTANCE 2.400000 , 0.050000 = O(110) TO C(112) 
DISTANCE 2.510000 , 0.050000 = C(111) TO C(113) 
DISTANCE 1.460000 , 0.050000 = O(110) TO C(211) 
DISTANCE 1.505000 , 0.050000 = C(211) TO C(212) 
DISTANCE 1.540000 , 0.050000 = C(212) TO C(213) 
DISTANCE 2.400000 , 0.050000 = O(110) TO C(212) 
DISTANCE 2.510000 , 0.050000 = C(211) TO C(213) 
U(IJ)'S  0.0, 0.010000 = C(111) TO C(211) 
U(IJ)'S  0.0, 0.010000 = C(112) TO C(212) 
U(IJ)'S  0.0, 0.010000 = C(113) TO C(213) 
U(IJ)'S  0.0, 0.010000 = C(6) TO O(7) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg2a Hg 0.51699(3) 0.48516(3) 0.09180(2) 0.0240 1.0000 Uani . . . .
Cl2a Cl 0.3623(2) 0.47500(19) 0.02066(14) 0.0297 1.0000 Uani . . . .
C17a C 0.6521(8) 0.4954(6) 0.1568(5) 0.0211 1.0000 Uani . . . .
C16a C 0.6532(9) 0.5039(7) 0.2231(5) 0.0225 1.0000 Uani . . . .
C15a C 0.7437(8) 0.5173(7) 0.2696(5) 0.0251 1.0000 Uani . U . .
C27a C 0.8357(9) 0.5246(6) 0.2468(5) 0.0198 1.0000 Uani . U . .
O37a O 0.9338(6) 0.5436(5) 0.2948(4) 0.0242 1.0000 Uani . U . .
C38a C 0.9506(9) 0.4625(8) 0.2904(6) 0.0321 1.0000 Uani . . . .
C39a C 1.0449(10) 0.4867(8) 0.3490(6) 0.0355 1.0000 Uani . . . .
C19a C 0.8421(8) 0.5225(6) 0.1829(5) 0.0213 1.0000 Uani . U . .
C18a C 0.7455(8) 0.5053(6) 0.1365(5) 0.0185 1.0000 Uani . U . .
C20a C 0.9477(8) 0.5430(7) 0.1602(6) 0.0264 1.0000 Uani . U . .
C21a C 0.9561(8) 0.6138(8) 0.1277(6) 0.0270 1.0000 Uani . U . .
C28a C 0.9586(8) 0.6954(7) 0.1655(5) 0.0223 1.0000 Uani . . . .
O41a O 0.9691(6) 0.7199(5) 0.2345(3) 0.0239 1.0000 Uani . . . .
C42a C 1.0746(9) 0.7832(8) 0.2763(6) 0.0324 1.0000 Uani . . . .
C43a C 1.1535(11) 0.7421(9) 0.2885(7) 0.0480 1.0000 Uani . . . .
C44a C 1.2643(10) 0.8117(9) 0.3334(7) 0.0443 1.0000 Uani . . . .
C1a C 0.9437(8) 0.7526(7) 0.1328(5) 0.0252 1.0000 Uani . . . .
C2a C 0.9253(9) 0.8345(7) 0.1716(6) 0.0320 1.0000 Uani . . . .
C3a C 0.8185(9) 0.8087(7) 0.1930(6) 0.0276 1.0000 Uani . . . .
C4a C 0.7180(9) 0.7594(7) 0.1444(6) 0.0257 1.0000 Uani . . . .
Hg1a Hg 0.69974(3) 0.73668(3) 0.04215(2) 0.0274 1.0000 Uani . . . .
Cl1a Cl 0.6664(2) 0.72084(19) -0.07347(14) 0.0321 1.0000 Uani . . . .
C5a C 0.6232(10) 0.7309(8) 0.1651(6) 0.0314 1.0000 Uani . . . .
C6a C 0.6298(10) 0.7508(8) 0.2341(6) 0.0325 1.0000 Uani . . . .
C7a C 0.7288(9) 0.8036(7) 0.2850(6) 0.0294 1.0000 Uani . . . .
C25a C 0.8229(10) 0.8338(7) 0.2636(6) 0.0298 1.0000 Uani . . . .
C8a C 0.7352(11) 0.8251(8) 0.3597(6) 0.0351 1.0000 Uani . . . .
C9a C 0.6884(10) 0.7380(8) 0.3740(6) 0.0336 1.0000 Uani . . . .
C26a C 0.7423(8) 0.6813(7) 0.3679(5) 0.0271 1.0000 Uani . . . .
O33a O 0.8417(6) 0.7105(5) 0.3528(4) 0.0305 1.0000 Uani . . . .
C34a C 0.9347(9) 0.7316(8) 0.4054(6) 0.0324 1.0000 Uani . . . .
C35a C 0.9856(11) 0.8284(8) 0.4511(6) 0.0428 1.0000 Uani . . . .
C13a C 0.6979(9) 0.5985(7) 0.3684(5) 0.0276 1.0000 Uani . . . .
C14a C 0.7457(9) 0.5307(7) 0.3434(5) 0.0288 1.0000 Uani . . . .
C12a C 0.5952(9) 0.5723(8) 0.3828(6) 0.0345 1.0000 Uani . . . .
C11a C 0.5446(10) 0.6321(9) 0.3940(6) 0.0433 1.0000 Uani . . . .
C10a C 0.5860(10) 0.7101(9) 0.3879(6) 0.0390 1.0000 Uani . . . .
C24a C 0.9397(8) 0.7295(7) 0.0648(5) 0.0274 1.0000 Uani . . . .
C23a C 0.9425(9) 0.6470(8) 0.0265(6) 0.0318 1.0000 Uani . . . .
C22a C 0.9479(9) 0.5903(8) 0.0574(6) 0.0319 1.0000 Uani . . . .
Hg2b Hg 0.57897(3) 0.28737(3) 0.09973(2) 0.0257 1.0000 Uani . . . .
Cl2b Cl 0.5552(3) 0.2872(2) -0.01037(15) 0.0426 1.0000 Uani . . . .
C17b C 0.5954(8) 0.2818(6) 0.1941(5) 0.0206 1.0000 Uani . . . .
C18b C 0.5164(9) 0.2887(7) 0.2287(6) 0.0287 1.0000 Uani . . . .
C19b C 0.5232(8) 0.2836(7) 0.2918(5) 0.0210 1.0000 Uani . . . .
C20b C 0.4316(8) 0.2866(7) 0.3252(5) 0.0263 1.0000 Uani . . . .
C21b C 0.3235(8) 0.2204(7) 0.2764(5) 0.0214 1.0000 Uani . . . .
C22b C 0.2488(9) 0.2497(8) 0.2481(6) 0.0305 1.0000 Uani . . . .
C23b C 0.1541(9) 0.1864(7) 0.1965(6) 0.0272 1.0000 Uani . . . .
C24b C 0.1368(9) 0.0986(8) 0.1704(6) 0.0302 1.0000 Uani . . . .
C1b C 0.2104(8) 0.0682(7) 0.1961(5) 0.0237 1.0000 Uani . . . .
C28b C 0.3004(8) 0.1290(8) 0.2508(6) 0.0271 1.0000 Uani . . . .
O41b O 0.3730(5) 0.1003(5) 0.2795(4) 0.0243 1.0000 Uani . . . .
C42b C 0.3357(10) 0.0545(7) 0.3229(6) 0.0304 1.0000 Uani . . . .
C2b C 0.2045(9) -0.0266(8) 0.1581(6) 0.0319 1.0000 Uani . . . .
C3b C 0.3039(8) -0.0209(7) 0.1306(5) 0.0247 1.0000 Uani . . . .
C25b C 0.3741(8) -0.0584(7) 0.1506(5) 0.0243 1.0000 Uani . . . .
C7b C 0.4732(9) -0.0432(7) 0.1336(6) 0.0314 1.0000 Uani . . . .
C6b C 0.4960(9) 0.0039(7) 0.0918(6) 0.0302 1.0000 Uani . . . .
C5b C 0.4246(9) 0.0377(7) 0.0680(5) 0.0272 1.0000 Uani . . . .
C4b C 0.3257(8) 0.0243(8) 0.0866(6) 0.0305 1.0000 Uani . . . .
Hg1b Hg 0.21788(3) 0.06203(3) 0.04098(2) 0.0290 1.0000 Uani . . . .
Cl1b Cl 0.0912(2) 0.08605(19) -0.02682(15) 0.0348 1.0000 Uani . . . .
C8b C 0.5568(10) -0.0741(8) 0.1619(6) 0.0342 1.0000 Uani . . . .
C9b C 0.6671(9) 0.0012(8) 0.1904(6) 0.0318 1.0000 Uani . . . .
C26b C 0.6856(9) 0.0768(7) 0.2476(6) 0.0272 1.0000 Uani . . . .
O33b O 0.6025(6) 0.0760(5) 0.2783(4) 0.0279 1.0000 Uani . . . .
C34b C 0.6165(10) 0.0691(8) 0.3444(6) 0.0363 1.0000 Uani . . . .
C35b C 0.5750(10) -0.0230(8) 0.3409(7) 0.0406 1.0000 Uani . . . .
C36b C 0.5767(12) -0.0233(10) 0.4129(7) 0.0530 1.0000 Uani . . . .
C13b C 0.7784(9) 0.1542(8) 0.2684(6) 0.0346 1.0000 Uani . . . .
C14b C 0.7833(8) 0.2412(7) 0.3200(6) 0.0302 1.0000 Uani . . . .
C15b C 0.6939(8) 0.2639(6) 0.2905(6) 0.0228 1.0000 Uani . . . .
C27b C 0.6118(9) 0.2730(7) 0.3247(6) 0.0266 1.0000 Uani . . . .
O37b O 0.6211(6) 0.2685(5) 0.3877(4) 0.0273 1.0000 Uani . . . .
C38b C 0.6777(11) 0.3529(8) 0.4421(5) 0.0377 1.0000 Uani . . . .
C16b C 0.6820(8) 0.2668(7) 0.2255(6) 0.0249 1.0000 Uani . . . .
C12b C 0.8596(11) 0.1534(10) 0.2370(8) 0.0464 1.0000 Uani . . . .
C11b C 0.8453(11) 0.0769(10) 0.1818(8) 0.0501 1.0000 Uani . . . .
C10b C 0.7509(11) 0.0028(10) 0.1591(7) 0.0440 1.0000 Uani . . . .
Cl1s Cl 0.8283(3) 0.2994(2) 0.09003(19) 0.0470 1.0000 Uani . . . .
C2s C 0.7986(11) 0.1837(9) 0.0580(7) 0.0511 1.0000 Uani . . . .
Cl3s Cl 0.9179(3) 0.1657(2) 0.04590(17) 0.0417 1.0000 Uani . . . .
C40a C 1.0200(12) 0.5145(11) 0.4195(7) 0.0547 1.0000 Uani . . . .
C39b C 0.6714(11) 0.3401(9) 0.5078(6) 0.0418 1.0000 Uani . . . .
C43b C 0.3460(14) 0.1152(10) 0.3930(7) 0.0558 1.0000 Uani . . . .
C36a C 1.0945(12) 0.8549(11) 0.5011(7) 0.0628 1.0000 Uani . . . .
C44b C 0.3079(18) 0.0653(11) 0.4385(8) 0.0808 1.0000 Uani . . . .
C40b C 0.7266(16) 0.2803(11) 0.5219(8) 0.0734 1.0000 Uani . . . .
O29b O 0.3485(6) -0.1062(5) 0.1914(4) 0.0330 1.0000 Uani D U . .
C30b C 0.271(2) -0.2022(15) 0.1452(14) 0.0406 0.5000 Uani D U 1 1
C31b C 0.328(2) -0.2625(14) 0.1628(14) 0.0429 0.5000 Uani D U 1 1
C32b C 0.257(2) -0.3606(15) 0.1240(16) 0.0501 0.5000 Uani D U 1 1
C30b' C 0.3362(19) -0.1986(14) 0.1639(13) 0.0412 0.5000 Uani D U 1 2
C31b' C 0.240(2) -0.2553(15) 0.1094(15) 0.0551 0.5000 Uani D U 1 2
C32b' C 0.213(2) -0.3534(16) 0.0857(16) 0.0554 0.5000 Uani D U 1 2
O29a O 0.9185(7) 0.8871(5) 0.3113(4) 0.0377 1.0000 Uani D U . .
C30a C 0.930(2) 0.9814(15) 0.3194(13) 0.0388 0.5000 Uani D U 2 1
C31a C 1.042(2) 1.0382(14) 0.3662(13) 0.0431 0.5000 Uani D U 2 1
C32a C 1.080(3) 1.1337(16) 0.3759(15) 0.0507 0.5000 Uani D U 2 1
C30a' C 0.950(3) 0.9803(14) 0.3481(13) 0.0399 0.5000 Uani D U 2 2
C31a' C 1.009(2) 1.0341(13) 0.3092(12) 0.0388 0.5000 Uani D U 2 2
C32a' C 1.045(3) 1.1329(16) 0.3495(14) 0.0501 0.5000 Uani D U 2 2
C5s C 1.2475(12) 0.4394(15) 0.1593(9) 0.1005 1.0000 Uani . . . .
Cl4s Cl 1.1403(4) 0.4291(5) 0.1915(3) 0.1025 1.0000 Uani . . . .
Cl6s Cl 1.3724(4) 0.5091(5) 0.2230(3) 0.1209 1.0000 Uani . . . .
C8s C 0.2629(16) 0.3525(11) 0.4436(9) 0.0732 1.0000 Uani . . . .
Cl7s Cl 0.3675(7) 0.4475(3) 0.4510(3) 0.1283 1.0000 Uani . . . .
Cl9s Cl 0.1456(5) 0.3712(4) 0.4548(3) 0.0933 1.0000 Uani . . . .
H1c16a H 0.5891 0.5001 0.2372 0.0263 1.0000 Uiso R . . .
H1c38a H 0.9664 0.4393 0.2483 0.0384 1.0000 Uiso R . . .
H2c38a H 0.8873 0.4192 0.2925 0.0384 1.0000 Uiso R . . .
H1c39a H 1.1042 0.5361 0.3498 0.0434 1.0000 Uiso R . . .
H2c39a H 1.0644 0.4371 0.3423 0.0434 1.0000 Uiso R . . .
H1c18a H 0.7453 0.5001 0.0908 0.0234 1.0000 Uiso R . . .
H1c20a H 1.0086 0.5658 0.1985 0.0303 1.0000 Uiso R . . .
H2c20a H 0.9454 0.4900 0.1275 0.0303 1.0000 Uiso R . . .
H1c42a H 1.1033 0.8226 0.2542 0.0350 1.0000 Uiso R . . .
H2c42a H 1.0682 0.8162 0.3191 0.0350 1.0000 Uiso R . . .
H1c43a H 1.1606 0.7094 0.2458 0.0482 1.0000 Uiso R . . .
H2c43a H 1.1253 0.7028 0.3106 0.0482 1.0000 Uiso R . . .
H1c44a H 1.3121 0.7837 0.3408 0.0549 1.0000 Uiso R . . .
H2c44a H 1.2925 0.8510 0.3112 0.0549 1.0000 Uiso R . . .
H3c44a H 1.2572 0.8444 0.3761 0.0549 1.0000 Uiso R . . .
H1c2a H 0.9841 0.8704 0.2117 0.0373 1.0000 Uiso R . . .
H2c2a H 0.9224 0.8674 0.1433 0.0373 1.0000 Uiso R . . .
H1c5a H 0.5547 0.6977 0.1320 0.0382 1.0000 Uiso R . . .
H1c6a H 0.5657 0.7298 0.2478 0.0379 1.0000 Uiso R . . .
H1c8a H 0.8088 0.8577 0.3858 0.0422 1.0000 Uiso R . . .
H2c8a H 0.6948 0.8602 0.3727 0.0422 1.0000 Uiso R . . .
H1c34a H 0.9866 0.7163 0.3846 0.0391 1.0000 Uiso R . . .
H2c34a H 0.9138 0.6976 0.4326 0.0391 1.0000 Uiso R . . .
H1c35a H 0.9983 0.8624 0.4232 0.0493 1.0000 Uiso R . . .
H2c35a H 0.9368 0.8420 0.4760 0.0493 1.0000 Uiso R . . .
H1c14a H 0.8182 0.5523 0.3705 0.0366 1.0000 Uiso R . . .
H2c14a H 0.7037 0.4759 0.3463 0.0366 1.0000 Uiso R . . .
H1c12a H 0.5636 0.5158 0.3859 0.0410 1.0000 Uiso R . . .
H1c11a H 0.4781 0.6158 0.4060 0.0524 1.0000 Uiso R . . .
H1c10a H 0.5463 0.7469 0.3919 0.0459 1.0000 Uiso R . . .
H1c24a H 0.9336 0.7692 0.0432 0.0346 1.0000 Uiso R . . .
H1c23a H 0.9420 0.6321 -0.0203 0.0366 1.0000 Uiso R . . .
H1c22a H 0.9464 0.5338 0.0316 0.0380 1.0000 Uiso R . . .
H1c18b H 0.4560 0.2966 0.2075 0.0331 1.0000 Uiso R . . .
H1c20b H 0.4421 0.2716 0.3643 0.0312 1.0000 Uiso R . . .
H2c20b H 0.4322 0.3449 0.3388 0.0312 1.0000 Uiso R . . .
H1c22b H 0.2622 0.3114 0.2642 0.0334 1.0000 Uiso R . . .
H1c23b H 0.1020 0.2058 0.1794 0.0355 1.0000 Uiso R . . .
H1c24b H 0.0727 0.0571 0.1352 0.0381 1.0000 Uiso R . . .
H1c42b H 0.3754 0.0191 0.3266 0.0351 1.0000 Uiso R . . .
H2c42b H 0.2609 0.0172 0.3030 0.0351 1.0000 Uiso R . . .
H1c2b H 0.2026 -0.0564 0.1891 0.0361 1.0000 Uiso R . . .
H2c2b H 0.1406 -0.0588 0.1211 0.0361 1.0000 Uiso R . . .
H1c6b H 0.5619 0.0138 0.0790 0.0321 1.0000 Uiso R . . .
H1c5b H 0.4408 0.0684 0.0381 0.0346 1.0000 Uiso R . . .
H1c8b H 0.5586 -0.1229 0.1266 0.0370 1.0000 Uiso R . . .
H2c8b H 0.5360 -0.0924 0.1974 0.0370 1.0000 Uiso R . . .
H1c34b H 0.6920 0.0957 0.3665 0.0407 1.0000 Uiso R . . .
H2c34b H 0.5810 0.1008 0.3705 0.0407 1.0000 Uiso R . . .
H1c35b H 0.6183 -0.0524 0.3221 0.0481 1.0000 Uiso R . . .
H2c35b H 0.5026 -0.0530 0.3125 0.0481 1.0000 Uiso R . . .
H1c36b H 0.5485 -0.0831 0.4103 0.0603 1.0000 Uiso R . . .
H2c36b H 0.6492 0.0068 0.4413 0.0603 1.0000 Uiso R . . .
H3c36b H 0.5335 0.0062 0.4317 0.0603 1.0000 Uiso R . . .
H1c14b H 0.8515 0.2879 0.3288 0.0368 1.0000 Uiso R . . .
H2c14b H 0.7744 0.2340 0.3615 0.0368 1.0000 Uiso R . . .
H1c38b H 0.7512 0.3770 0.4415 0.0461 1.0000 Uiso R . . .
H2c38b H 0.6447 0.3925 0.4376 0.0461 1.0000 Uiso R . . .
H1c16b H 0.7340 0.2587 0.2017 0.0252 1.0000 Uiso R . . .
H1c12b H 0.9246 0.2055 0.2515 0.0531 1.0000 Uiso R . . .
H1c11b H 0.9020 0.0760 0.1606 0.0548 1.0000 Uiso R . . .
H1c10b H 0.7415 -0.0481 0.1211 0.0523 1.0000 Uiso R . . .
H1c2s H 0.7724 0.1591 0.0895 0.0619 1.0000 Uiso R . . .
H2c2s H 0.7445 0.1558 0.0154 0.0619 1.0000 Uiso R . . .
H1c40a H 1.0818 0.5291 0.4549 0.0637 1.0000 Uiso R . . .
H2c40a H 1.0009 0.5644 0.4269 0.0637 1.0000 Uiso R . . .
H3c40a H 0.9611 0.4654 0.4194 0.0637 1.0000 Uiso R . . .
H1c39b H 0.7052 0.3965 0.5447 0.0527 1.0000 Uiso R . . .
H2c39b H 0.5971 0.3136 0.5063 0.0527 1.0000 Uiso R . . .
H1c43b H 0.4206 0.1529 0.4136 0.0668 1.0000 Uiso R . . .
H2c43b H 0.3057 0.1505 0.3901 0.0668 1.0000 Uiso R . . .
H1c36a H 1.1241 0.9167 0.5288 0.0684 1.0000 Uiso R . . .
H2c36a H 1.1439 0.8417 0.4766 0.0684 1.0000 Uiso R . . .
H3c36a H 1.0824 0.8213 0.5294 0.0684 1.0000 Uiso R . . .
H1c44b H 0.3167 0.1051 0.4831 0.1075 1.0000 Uiso R . . .
H2c44b H 0.3482 0.0300 0.4413 0.1075 1.0000 Uiso R . . .
H3c44b H 0.2333 0.0276 0.4178 0.1075 1.0000 Uiso R . . .
H1c40b H 0.7197 0.2741 0.5640 0.0950 1.0000 Uiso R . . .
H2c40b H 0.8013 0.3061 0.5241 0.0950 1.0000 Uiso R . . .
H3c40b H 0.6932 0.2232 0.4858 0.0950 1.0000 Uiso R . . .
H1c30b H 0.2019 -0.2161 0.1537 0.0549 0.5000 Uiso R . 1 1
H2c30b H 0.2637 -0.2108 0.0983 0.0549 0.5000 Uiso R . 1 1
H1c31b H 0.3355 -0.2533 0.2098 0.0597 0.5000 Uiso R . 1 1
H2c31b H 0.3972 -0.2481 0.1543 0.0597 0.5000 Uiso R . 1 1
H1c32b H 0.2886 -0.3979 0.1351 0.0636 0.5000 Uiso R . 1 1
H2c32b H 0.1872 -0.3749 0.1324 0.0636 0.5000 Uiso R . 1 1
H3c32b H 0.2489 -0.3697 0.0770 0.0636 0.5000 Uiso R . 1 1
H1c30b' H 0.3352 -0.2202 0.1999 0.0487 0.5000 Uiso R . 1 2
H2c30b' H 0.3956 -0.2018 0.1461 0.0487 0.5000 Uiso R . 1 2
H1c31b' H 0.1808 -0.2485 0.1261 0.0715 0.5000 Uiso R . 1 2
H2c31b' H 0.2431 -0.2369 0.0718 0.0715 0.5000 Uiso R . 1 2
H1c32b' H 0.1474 -0.3890 0.0503 0.0691 0.5000 Uiso R . 1 2
H2c32b' H 0.2099 -0.3718 0.1233 0.0691 0.5000 Uiso R . 1 2
H3c32b' H 0.2722 -0.3602 0.0690 0.0691 0.5000 Uiso R . 1 2
H1c30a H 0.9255 0.9884 0.2768 0.0508 0.5000 Uiso R . 2 1
H2c30a H 0.8767 0.9959 0.3387 0.0508 0.5000 Uiso R . 2 1
H1c31a H 1.0915 1.0154 0.3488 0.0512 0.5000 Uiso R . 2 1
H2c31a H 1.0413 1.0346 0.4097 0.0512 0.5000 Uiso R . 2 1
H1c32a H 1.1510 1.1664 0.4066 0.0603 0.5000 Uiso R . 2 1
H2c32a H 1.0819 1.1381 0.3327 0.0603 0.5000 Uiso R . 2 1
H3c32a H 1.0317 1.1573 0.3937 0.0603 0.5000 Uiso R . 2 1
H1c30a' H 0.9958 0.9989 0.3927 0.0521 0.5000 Uiso R . 2 2
H2c30a' H 0.8866 0.9908 0.3515 0.0521 0.5000 Uiso R . 2 2
H1c31a' H 1.0695 1.0194 0.3020 0.0504 0.5000 Uiso R . 2 2
H2c31a' H 0.9618 1.0197 0.2663 0.0504 0.5000 Uiso R . 2 2
H1c32a' H 1.0825 1.1653 0.3252 0.0586 0.5000 Uiso R . 2 2
H2c32a' H 1.0928 1.1477 0.3924 0.0586 0.5000 Uiso R . 2 2
H3c32a' H 0.9851 1.1479 0.3567 0.0586 0.5000 Uiso R . 2 2
H1c5s H 1.2416 0.4665 0.1271 0.1072 1.0000 Uiso R . . .
H2c5s H 1.2472 0.3821 0.1370 0.1072 1.0000 Uiso R . . .
H1c8s H 0.2850 0.3316 0.4773 0.0840 1.0000 Uiso R . . .
H2c8s H 0.2459 0.3084 0.3994 0.0840 1.0000 Uiso R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -2.3894 9.2266 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl2a 2_665 Hg2a Cl2a 86.36(8) yes
Cl2a 2_665 Hg2a C17a 94.9(3) yes
Cl2a . Hg2a C17a 178.5(3) yes
Cl2a 2_665 Hg2a C16a 117.5(2) yes
Cl2a . Hg2a C16a 155.1(2) yes
Cl2a 2_665 Hg2a C18a 71.48(19) yes
Cl2a . Hg2a C18a 157.8(2) yes
C16a . Hg2a C18a 46.9(3) yes
Cl2a 2_665 Hg2a Hg2b 99.32(5) yes
Cl2a . Hg2a Hg2b 124.99(7) yes
C17a . Hg2a Hg2b 55.6(3) yes
C16a . Hg2a Hg2b 61.42(18) yes
C18a . Hg2a Hg2b 59.40(17) yes
Hg2a 2_665 Cl2a Hg2a 93.64(8) yes
Hg2a . C17a C16a 120.0(7) yes
Hg2a . C17a C18a 119.5(7) yes
C16a . C17a C18a 120.0(10) yes
C17a . C16a C15a 122.1(10) yes
Hg2a . C16a C15a 158.4(7) yes
C17a . C16a H1c16a 119.1 no
Hg2a . C16a H1c16a 82.7 no
C15a . C16a H1c16a 118.8 no
C16a . C15a C27a 116.2(10) yes
C16a . C15a C14a 121.8(9) yes
C27a . C15a C14a 121.8(10) yes
C15a . C27a O37a 118.1(9) yes
C15a . C27a C19a 124.6(10) yes
O37a . C27a C19a 117.1(9) yes
C27a . O37a C38a 111.7(7) yes
O37a . C38a C39a 108.0(9) yes
O37a . C38a H1c38a 109.2 no
C39a . C38a H1c38a 109.7 no
O37a . C38a H2c38a 110.2 no
C39a . C38a H2c38a 110.3 no
H1c38a . C38a H2c38a 109.5 no
C38a . C39a C40a 112.8(10) yes
C38a . C39a H1c39a 108.9 no
C40a . C39a H1c39a 107.3 no
C38a . C39a H2c39a 108.7 no
C40a . C39a H2c39a 109.7 no
H1c39a . C39a H2c39a 109.5 no
C27a . C19a C18a 116.6(9) yes
C27a . C19a C20a 124.8(9) yes
C18a . C19a C20a 118.5(9) yes
C19a . C18a C17a 120.3(9) yes
C19a . C18a Hg2a 156.6(7) yes
C19a . C18a H1c18a 119.5 no
C17a . C18a H1c18a 120.2 no
Hg2a . C18a H1c18a 83.6 no
C19a . C20a C21a 108.0(8) yes
C19a . C20a H1c20a 110.2 no
C21a . C20a H1c20a 109.7 no
C19a . C20a H2c20a 109.6 no
C21a . C20a H2c20a 109.9 no
H1c20a . C20a H2c20a 109.5 no
C20a . C21a C28a 120.0(10) yes
C20a . C21a C22a 119.7(10) yes
C28a . C21a C22a 119.8(10) yes
C21a . C28a O41a 120.3(9) yes
C21a . C28a C1a 120.1(10) yes
O41a . C28a C1a 119.5(9) yes
C28a . O41a C42a 114.0(8) yes
O41a . C42a C43a 113.8(10) yes
O41a . C42a H1c42a 108.6 no
C43a . C42a H1c42a 107.4 no
O41a . C42a H2c42a 108.7 no
C43a . C42a H2c42a 108.8 no
H1c42a . C42a H2c42a 109.5 no
C42a . C43a C44a 112.1(11) yes
C42a . C43a H1c43a 109.2 no
C44a . C43a H1c43a 109.3 no
C42a . C43a H2c43a 107.8 no
C44a . C43a H2c43a 108.9 no
H1c43a . C43a H2c43a 109.5 no
C43a . C44a H1c44a 110.2 no
C43a . C44a H2c44a 108.9 no
H1c44a . C44a H2c44a 109.5 no
C43a . C44a H3c44a 109.3 no
H1c44a . C44a H3c44a 109.5 no
H2c44a . C44a H3c44a 109.5 no
C28a . C1a C2a 120.2(9) yes
C28a . C1a C24a 118.7(10) yes
C2a . C1a C24a 121.0(10) yes
C1a . C2a C3a 111.5(9) yes
C1a . C2a H1c2a 108.9 no
C3a . C2a H1c2a 108.7 no
C1a . C2a H2c2a 109.0 no
C3a . C2a H2c2a 109.3 no
H1c2a . C2a H2c2a 109.5 no
C2a . C3a C4a 121.5(10) yes
C2a . C3a Hg1a 87.1(6) yes
C2a . C3a C25a 119.4(10) yes
C4a . C3a C25a 119.1(10) yes
Hg1a . C3a C25a 153.1(8) yes
C3a . C4a Hg1a 122.2(8) yes
C3a . C4a C5a 120.3(11) yes
Hg1a . C4a C5a 117.2(9) yes
C3a . Hg1a Cl1a 159.1(2) yes
C4a . Hg1a Cl1a 173.2(3) yes
C3a . Hg1a C5a 47.6(3) yes
Cl1a . Hg1a C5a 151.1(2) yes
C4a . C5a C6a 119.8(11) yes
Hg1a . C5a C6a 157.4(9) yes
C4a . C5a H1c5a 120.2 no
Hg1a . C5a H1c5a 82.4 no
C6a . C5a H1c5a 120.0 no
C5a . C6a C7a 121.8(11) yes
C5a . C6a H1c6a 119.5 no
C7a . C6a H1c6a 118.7 no
C6a . C7a C25a 117.7(10) yes
C6a . C7a C8a 121.4(11) yes
C25a . C7a C8a 120.8(10) yes
C3a . C25a C7a 121.1(11) yes
C3a . C25a O29a 119.9(10) yes
C7a . C25a O29a 119.0(10) yes
C7a . C8a C9a 110.9(9) yes
C7a . C8a H1c8a 109.3 no
C9a . C8a H1c8a 108.9 no
C7a . C8a H2c8a 108.9 no
C9a . C8a H2c8a 109.5 no
H1c8a . C8a H2c8a 109.5 no
C8a . C9a C26a 120.5(10) yes
C8a . C9a C10a 121.8(11) yes
C26a . C9a C10a 117.5(11) yes
C9a . C26a O33a 115.6(10) yes
C9a . C26a C13a 123.2(10) yes
O33a . C26a C13a 120.7(10) yes
C26a . O33a C34a 115.6(8) yes
O33a . C34a C35a 112.8(10) yes
O33a . C34a H1c34a 108.5 no
C35a . C34a H1c34a 108.9 no
O33a . C34a H2c34a 108.8 no
C35a . C34a H2c34a 108.4 no
H1c34a . C34a H2c34a 109.5 no
C34a . C35a C36a 113.4(11) yes
C34a . C35a H1c35a 108.2 no
C36a . C35a H1c35a 107.5 no
C34a . C35a H2c35a 108.9 no
C36a . C35a H2c35a 109.4 no
H1c35a . C35a H2c35a 109.5 no
C26a . C13a C14a 121.2(10) yes
C26a . C13a C12a 117.8(10) yes
C14a . C13a C12a 120.3(10) yes
C15a . C14a C13a 107.1(9) yes
C15a . C14a H1c14a 110.3 no
C13a . C14a H1c14a 109.9 no
C15a . C14a H2c14a 110.1 no
C13a . C14a H2c14a 110.0 no
H1c14a . C14a H2c14a 109.5 no
C13a . C12a C11a 118.7(11) yes
C13a . C12a H1c12a 119.9 no
C11a . C12a H1c12a 121.3 no
C12a . C11a C10a 122.1(12) yes
C12a . C11a H1c11a 118.6 no
C10a . C11a H1c11a 119.4 no
C9a . C10a C11a 120.2(12) yes
C9a . C10a H1c10a 119.9 no
C11a . C10a H1c10a 119.9 no
C1a . C24a C23a 120.8(10) yes
C1a . C24a H1c24a 119.1 no
C23a . C24a H1c24a 120.1 no
C24a . C23a C22a 119.4(11) yes
C24a . C23a H1c23a 120.4 no
C22a . C23a H1c23a 120.2 no
C21a . C22a C23a 120.9(11) yes
C21a . C22a H1c22a 119.3 no
C23a . C22a H1c22a 119.9 no
Hg2a . Hg2b Cl2b 68.95(9) yes
Hg2a . Hg2b C17b 112.7(3) yes
Cl2b . Hg2b C17b 177.5(3) yes
Hg2a . Hg2b C18b 96.4(2) yes
Cl2b . Hg2b C18b 155.6(2) yes
Hg2a . Hg2b C16b 127.3(2) yes
Cl2b . Hg2b C16b 156.8(2) yes
C18b . Hg2b C16b 47.2(3) yes
Hg2b . C17b C18b 120.1(8) yes
Hg2b . C17b C16b 121.9(7) yes
C18b . C17b C16b 117.9(10) yes
C17b . C18b C19b 122.0(10) yes
Hg2b . C18b C19b 158.0(8) yes
C17b . C18b H1c18b 119.0 no
Hg2b . C18b H1c18b 83.0 no
C19b . C18b H1c18b 119.0 no
C18b . C19b C20b 119.6(9) yes
C18b . C19b C27b 120.3(10) yes
C20b . C19b C27b 120.0(9) yes
C19b . C20b C21b 110.7(8) yes
C19b . C20b H1c20b 109.0 no
C21b . C20b H1c20b 108.4 no
C19b . C20b H2c20b 109.6 no
C21b . C20b H2c20b 109.6 no
H1c20b . C20b H2c20b 109.5 no
C20b . C21b C22b 120.5(9) yes
C20b . C21b C28b 120.9(9) yes
C22b . C21b C28b 118.0(9) yes
C21b . C22b C23b 119.1(10) yes
C21b . C22b H1c22b 120.2 no
C23b . C22b H1c22b 120.7 no
C22b . C23b C24b 121.3(10) yes
C22b . C23b H1c23b 119.0 no
C24b . C23b H1c23b 119.7 no
C23b . C24b C1b 120.7(10) yes
C23b . C24b H1c24b 119.8 no
C1b . C24b H1c24b 119.5 no
C24b . C1b C28b 118.7(10) yes
C24b . C1b C2b 121.2(10) yes
C28b . C1b C2b 119.3(9) yes
C21b . C28b C1b 121.9(10) yes
C21b . C28b O41b 117.8(9) yes
C1b . C28b O41b 120.2(10) yes
C28b . O41b C42b 114.7(8) yes
O41b . C42b C43b 113.8(9) yes
O41b . C42b H1c42b 109.0 no
C43b . C42b H1c42b 109.0 no
O41b . C42b H2c42b 108.7 no
C43b . C42b H2c42b 106.8 no
H1c42b . C42b H2c42b 109.5 no
C1b . C2b C3b 110.3(8) yes
C1b . C2b H1c2b 109.0 no
C3b . C2b H1c2b 109.5 no
C1b . C2b H2c2b 109.3 no
C3b . C2b H2c2b 109.3 no
H1c2b . C2b H2c2b 109.5 no
C2b . C3b C25b 120.7(9) yes
C2b . C3b C4b 119.3(10) yes
C25b . C3b C4b 119.9(9) yes
C2b . C3b Hg1b 86.0(6) yes
C25b . C3b Hg1b 152.8(7) yes
C3b . C25b C7b 121.4(9) yes
C3b . C25b O29b 119.1(9) yes
C7b . C25b O29b 119.3(10) yes
C25b . C7b C6b 118.1(11) yes
C25b . C7b C8b 122.2(10) yes
C6b . C7b C8b 119.7(10) yes
C7b . C6b C5b 121.5(10) yes
C7b . C6b H1c6b 119.3 no
C5b . C6b H1c6b 119.1 no
C6b . C5b C4b 120.4(10) yes
C6b . C5b Hg1b 156.7(8) yes
C6b . C5b H1c5b 120.2 no
C4b . C5b H1c5b 119.4 no
Hg1b . C5b H1c5b 82.5 no
C5b . C4b C3b 118.3(10) yes
C5b . C4b Hg1b 118.1(8) yes
C3b . C4b Hg1b 123.4(8) yes
C5b . Hg1b C3b 47.5(3) yes
C5b . Hg1b Cl1b 150.6(2) yes
C3b . Hg1b Cl1b 158.0(2) yes
C4b . Hg1b Cl1b 170.7(3) yes
C7b . C8b C9b 110.2(9) yes
C7b . C8b H1c8b 109.8 no
C9b . C8b H1c8b 109.8 no
C7b . C8b H2c8b 108.3 no
C9b . C8b H2c8b 109.3 no
H1c8b . C8b H2c8b 109.5 no
C8b . C9b C26b 119.4(10) yes
C8b . C9b C10b 122.9(12) yes
C26b . C9b C10b 117.5(11) yes
C9b . C26b O33b 117.7(10) yes
C9b . C26b C13b 121.7(11) yes
O33b . C26b C13b 120.1(10) yes
C26b . O33b C34b 117.1(8) yes
O33b . C34b C35b 113.7(10) yes
O33b . C34b H1c34b 107.8 no
C35b . C34b H1c34b 107.6 no
O33b . C34b H2c34b 109.0 no
C35b . C34b H2c34b 109.2 no
H1c34b . C34b H2c34b 109.5 no
C34b . C35b C36b 109.8(11) yes
C34b . C35b H1c35b 110.1 no
C36b . C35b H1c35b 109.5 no
C34b . C35b H2c35b 108.3 no
C36b . C35b H2c35b 109.6 no
H1c35b . C35b H2c35b 109.5 no
C35b . C36b H1c36b 109.4 no
C35b . C36b H2c36b 109.5 no
H1c36b . C36b H2c36b 109.5 no
C35b . C36b H3c36b 109.5 no
H1c36b . C36b H3c36b 109.5 no
H2c36b . C36b H3c36b 109.5 no
C26b . C13b C14b 119.5(10) yes
C26b . C13b C12b 119.0(12) yes
C14b . C13b C12b 121.1(11) yes
C13b . C14b C15b 109.0(9) yes
C13b . C14b H1c14b 109.4 no
C15b . C14b H1c14b 109.6 no
C13b . C14b H2c14b 109.7 no
C15b . C14b H2c14b 109.6 no
H1c14b . C14b H2c14b 109.5 no
C14b . C15b C27b 121.5(10) yes
C14b . C15b C16b 120.0(9) yes
C27b . C15b C16b 118.2(9) yes
C15b . C27b C19b 119.6(10) yes
C15b . C27b O37b 118.9(9) yes
C19b . C27b O37b 121.5(10) yes
C27b . O37b C38b 113.4(8) yes
O37b . C38b C39b 108.0(10) yes
O37b . C38b H1c38b 110.0 no
C39b . C38b H1c38b 110.2 no
O37b . C38b H2c38b 109.8 no
C39b . C38b H2c38b 109.3 no
H1c38b . C38b H2c38b 109.5 no
C17b . C16b C15b 121.9(9) yes
C15b . C16b Hg2b 156.7(7) yes
C17b . C16b H1c16b 118.9 no
C15b . C16b H1c16b 119.2 no
Hg2b . C16b H1c16b 84.1 no
C13b . C12b C11b 120.1(13) yes
C13b . C12b H1c12b 119.9 no
C11b . C12b H1c12b 120.0 no
C12b . C11b C10b 120.4(12) yes
C12b . C11b H1c11b 120.0 no
C10b . C11b H1c11b 119.6 no
C9b . C10b C11b 121.0(13) yes
C9b . C10b H1c10b 119.4 no
C11b . C10b H1c10b 119.6 no
Cl1s . C2s Cl3s 110.1(7) yes
Cl1s . C2s H1c2s 109.4 no
Cl3s . C2s H1c2s 109.5 no
Cl1s . C2s H2c2s 109.0 no
Cl3s . C2s H2c2s 109.5 no
H1c2s . C2s H2c2s 109.5 no
C39a . C40a H1c40a 109.8 no
C39a . C40a H2c40a 110.5 no
H1c40a . C40a H2c40a 109.5 no
C39a . C40a H3c40a 108.1 no
H1c40a . C40a H3c40a 109.5 no
H2c40a . C40a H3c40a 109.5 no
C38b . C39b C40b 113.8(11) yes
C38b . C39b H1c39b 109.1 no
C40b . C39b H1c39b 107.8 no
C38b . C39b H2c39b 108.4 no
C40b . C39b H2c39b 108.1 no
H1c39b . C39b H2c39b 109.5 no
C42b . C43b C44b 112.8(12) yes
C42b . C43b H1c43b 107.7 no
C44b . C43b H1c43b 107.8 no
C42b . C43b H2c43b 109.9 no
C44b . C43b H2c43b 109.1 no
H1c43b . C43b H2c43b 109.5 no
C35a . C36a H1c36a 110.5 no
C35a . C36a H2c36a 109.9 no
H1c36a . C36a H2c36a 109.5 no
C35a . C36a H3c36a 107.9 no
H1c36a . C36a H3c36a 109.5 no
H2c36a . C36a H3c36a 109.5 no
C43b . C44b H1c44b 111.6 no
C43b . C44b H2c44b 109.1 no
H1c44b . C44b H2c44b 109.5 no
C43b . C44b H3c44b 107.7 no
H1c44b . C44b H3c44b 109.5 no
H2c44b . C44b H3c44b 109.5 no
C39b . C40b H1c40b 110.2 no
C39b . C40b H2c40b 109.2 no
H1c40b . C40b H2c40b 109.5 no
C39b . C40b H3c40b 108.9 no
H1c40b . C40b H3c40b 109.5 no
H2c40b . C40b H3c40b 109.5 no
C25b . O29b C30b 108.2(12) yes
C25b . O29b C30b' 116.4(12) yes
O29b . C30b C31b 105.1(19) yes
O29b . C30b H1c30b 110.9 no
C31b . C30b H1c30b 111.8 no
O29b . C30b H2c30b 110.7 no
C31b . C30b H2c30b 108.8 no
H1c30b . C30b H2c30b 109.5 no
C30b . C31b C32b 111(2) yes
C30b . C31b H1c31b 108.4 no
C32b . C31b H1c31b 105.3 no
C30b . C31b H2c31b 111.4 no
C32b . C31b H2c31b 111.0 no
H1c31b . C31b H2c31b 109.5 no
C31b . C32b H1c32b 112.1 no
C31b . C32b H2c32b 111.0 no
H1c32b . C32b H2c32b 109.5 no
C31b . C32b H3c32b 105.2 no
H1c32b . C32b H3c32b 109.5 no
H2c32b . C32b H3c32b 109.5 no
O29b . C30b' C31b' 114(2) yes
O29b . C30b' H1c30b' 108.3 no
C31b' . C30b' H1c30b' 109.0 no
O29b . C30b' H2c30b' 109.5 no
C31b' . C30b' H2c30b' 106.9 no
H1c30b' . C30b' H2c30b' 109.5 no
C30b' . C31b' C32b' 116(3) yes
C30b' . C31b' H1c31b' 107.0 no
C32b' . C31b' H1c31b' 104.6 no
C30b' . C31b' H2c31b' 109.4 no
C32b' . C31b' H2c31b' 109.7 no
H1c31b' . C31b' H2c31b' 109.5 no
C31b' . C32b' H1c32b' 113.9 no
C31b' . C32b' H2c32b' 109.8 no
H1c32b' . C32b' H2c32b' 109.5 no
C31b' . C32b' H3c32b' 104.6 no
H1c32b' . C32b' H3c32b' 109.5 no
H2c32b' . C32b' H3c32b' 109.5 no
C25a . O29a C30a 104.4(12) yes
C25a . O29a C30a' 124.1(15) yes
O29a . C30a C31a 103.2(19) yes
O29a . C30a H1c30a 111.1 no
C31a . C30a H1c30a 110.0 no
O29a . C30a H2c30a 111.3 no
C31a . C30a H2c30a 111.6 no
H1c30a . C30a H2c30a 109.5 no
C30a . C31a C32a 115(2) yes
C30a . C31a H1c31a 109.0 no
C32a . C31a H1c31a 108.4 no
C30a . C31a H2c31a 107.6 no
C32a . C31a H2c31a 107.7 no
H1c31a . C31a H2c31a 109.5 no
C31a . C32a H1c32a 110.7 no
C31a . C32a H2c32a 108.5 no
H1c32a . C32a H2c32a 109.5 no
C31a . C32a H3c32a 109.2 no
H1c32a . C32a H3c32a 109.5 no
H2c32a . C32a H3c32a 109.5 no
O29a . C30a' C31a' 110.4(19) yes
O29a . C30a' H1c30a' 110.8 no
C31a' . C30a' H1c30a' 110.0 no
O29a . C30a' H2c30a' 107.9 no
C31a' . C30a' H2c30a' 108.2 no
H1c30a' . C30a' H2c30a' 109.5 no
C30a' . C31a' C32a' 110(2) yes
C30a' . C31a' H1c31a' 108.4 no
C32a' . C31a' H1c31a' 111.5 no
C30a' . C31a' H2c31a' 110.1 no
C32a' . C31a' H2c31a' 107.5 no
H1c31a' . C31a' H2c31a' 109.5 no
C31a' . C32a' H1c32a' 108.8 no
C31a' . C32a' H2c32a' 107.8 no
H1c32a' . C32a' H2c32a' 109.5 no
C31a' . C32a' H3c32a' 111.7 no
H1c32a' . C32a' H3c32a' 109.5 no
H2c32a' . C32a' H3c32a' 109.5 no
Cl4s . C5s Cl6s 112.3(9) yes
Cl4s . C5s H1c5s 107.8 no
Cl6s . C5s H1c5s 107.3 no
Cl4s . C5s H2c5s 109.8 no
Cl6s . C5s H2c5s 110.0 no
H1c5s . C5s H2c5s 109.5 no
Cl7s . C8s Cl9s 112.2(9) yes
Cl7s . C8s H1c8s 109.1 no
Cl9s . C8s H1c8s 108.6 no
Cl7s . C8s H2c8s 108.8 no
Cl9s . C8s H2c8s 108.7 no
H1c8s . C8s H2c8s 109.5 no
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
Hg2a Cl2a 2_665 3.210(3) yes
Hg2a Cl2a . 2.330(3) yes
Hg2a C17a . 2.057(10) yes
Hg2a C16a . 2.990(10) yes
Hg2a C18a . 2.984(10) yes
Hg2a Hg2b . 3.8044(6) yes
C17a C16a . 1.374(14) yes
C17a C18a . 1.373(14) yes
C16a C15a . 1.369(15) yes
C16a H1c16a . 0.950 no
C15a C27a . 1.386(14) yes
C15a C14a . 1.515(15) yes
C27a O37a . 1.431(13) yes
C27a C19a . 1.368(14) yes
O37a C38a . 1.460(12) yes
C38a C39a . 1.499(15) yes
C38a H1c38a . 0.950 no
C38a H2c38a . 0.950 no
C39a C40a . 1.554(18) yes
C39a H1c39a . 0.950 no
C39a H2c39a . 0.950 no
C19a C18a . 1.407(14) yes
C19a C20a . 1.544(14) yes
C18a H1c18a . 0.950 no
C20a C21a . 1.556(14) yes
C20a H1c20a . 0.950 no
C20a H2c20a . 0.950 no
C21a C28a . 1.372(15) yes
C21a C22a . 1.405(16) yes
C28a O41a . 1.374(12) yes
C28a C1a . 1.414(14) yes
O41a C42a . 1.427(13) yes
C42a C43a . 1.500(17) yes
C42a H1c42a . 0.950 no
C42a H2c42a . 0.950 no
C43a C44a . 1.517(17) yes
C43a H1c43a . 0.950 no
C43a H2c43a . 0.950 no
C44a H1c44a . 0.950 no
C44a H2c44a . 0.950 no
C44a H3c44a . 0.950 no
C1a C2a . 1.519(16) yes
C1a C24a . 1.370(15) yes
C2a C3a . 1.548(16) yes
C2a H1c2a . 0.950 no
C2a H2c2a . 0.950 no
C3a C4a . 1.396(16) yes
C3a Hg1a . 3.041(11) yes
C3a C25a . 1.420(15) yes
C4a Hg1a . 2.058(11) yes
C4a C5a . 1.403(15) yes
Hg1a Cl1a . 2.356(3) yes
Hg1a C5a . 2.974(11) yes
C5a C6a . 1.389(16) yes
C5a H1c5a . 0.950 no
C6a C7a . 1.407(16) yes
C6a H1c6a . 0.950 no
C7a C25a . 1.408(16) yes
C7a C8a . 1.504(15) yes
C25a O29a . 1.351(14) yes
C8a C9a . 1.561(16) yes
C8a H1c8a . 0.950 no
C8a H2c8a . 0.950 no
C9a C26a . 1.386(15) yes
C9a C10a . 1.421(17) yes
C26a O33a . 1.398(12) yes
C26a C13a . 1.352(15) yes
O33a C34a . 1.422(13) yes
C34a C35a . 1.498(16) yes
C34a H1c34a . 0.950 no
C34a H2c34a . 0.950 no
C35a C36a . 1.529(18) yes
C35a H1c35a . 0.950 no
C35a H2c35a . 0.950 no
C13a C14a . 1.511(16) yes
C13a C12a . 1.426(16) yes
C14a H1c14a . 0.950 no
C14a H2c14a . 0.950 no
C12a C11a . 1.396(17) yes
C12a H1c12a . 0.950 no
C11a C10a . 1.324(18) yes
C11a H1c11a . 0.950 no
C10a H1c10a . 0.950 no
C24a C23a . 1.419(16) yes
C24a H1c24a . 0.950 no
C23a C22a . 1.345(15) yes
C23a H1c23a . 0.950 no
C22a H1c22a . 0.950 no
Hg2b Cl2b . 2.324(3) yes
Hg2b C17b . 2.030(10) yes
Hg2b C18b . 2.991(12) yes
Hg2b C16b . 3.020(10) yes
C17b C18b . 1.403(15) yes
C17b C16b . 1.407(14) yes
C18b C19b . 1.367(15) yes
C18b H1c18b . 0.950 no
C19b C20b . 1.527(14) yes
C19b C27b . 1.399(14) yes
C20b C21b . 1.504(14) yes
C20b H1c20b . 0.950 no
C20b H2c20b . 0.950 no
C21b C22b . 1.414(14) yes
C21b C28b . 1.399(15) yes
C22b C23b . 1.408(15) yes
C22b H1c22b . 0.950 no
C23b C24b . 1.361(16) yes
C23b H1c23b . 0.950 no
C24b C1b . 1.390(15) yes
C24b H1c24b . 0.950 no
C1b C28b . 1.395(15) yes
C1b C2b . 1.549(15) yes
C28b O41b . 1.387(12) yes
O41b C42b . 1.432(12) yes
C42b C43b . 1.494(17) yes
C42b H1c42b . 0.950 no
C42b H2c42b . 0.950 no
C2b C3b . 1.534(15) yes
C2b H1c2b . 0.950 no
C2b H2c2b . 0.950 no
C3b C25b . 1.402(15) yes
C3b C4b . 1.394(15) yes
C3b Hg1b . 3.029(11) yes
C25b C7b . 1.406(15) yes
C25b O29b . 1.375(12) yes
C7b C6b . 1.377(16) yes
C7b C8b . 1.527(16) yes
C6b C5b . 1.396(16) yes
C6b H1c6b . 0.950 no
C5b C4b . 1.420(15) yes
C5b Hg1b . 2.975(11) yes
C5b H1c5b . 0.950 no
C4b Hg1b . 2.030(11) yes
Hg1b Cl1b . 2.312(3) yes
C8b C9b . 1.503(16) yes
C8b H1c8b . 0.950 no
C8b H2c8b . 0.950 no
C9b C26b . 1.402(16) yes
C9b C10b . 1.395(16) yes
C26b O33b . 1.382(12) yes
C26b C13b . 1.386(16) yes
O33b C34b . 1.441(14) yes
C34b C35b . 1.467(16) yes
C34b H1c34b . 0.950 no
C34b H2c34b . 0.950 no
C35b C36b . 1.534(18) yes
C35b H1c35b . 0.950 no
C35b H2c35b . 0.950 no
C36b H1c36b . 0.950 no
C36b H2c36b . 0.950 no
C36b H3c36b . 0.950 no
C13b C14b . 1.535(17) yes
C13b C12b . 1.372(16) yes
C14b C15b . 1.505(14) yes
C14b H1c14b . 0.950 no
C14b H2c14b . 0.950 no
C15b C27b . 1.441(15) yes
C15b C16b . 1.391(15) yes
C27b O37b . 1.361(13) yes
O37b C38b . 1.419(13) yes
C38b C39b . 1.494(16) yes
C38b H1c38b . 0.950 no
C38b H2c38b . 0.950 no
C16b H1c16b . 0.950 no
C12b C11b . 1.40(2) yes
C12b H1c12b . 0.950 no
C11b C10b . 1.364(19) yes
C11b H1c11b . 0.950 no
C10b H1c10b . 0.950 no
Cl1s C2s . 1.770(14) yes
C2s Cl3s . 1.787(14) yes
C2s H1c2s . 0.950 no
C2s H2c2s . 0.950 no
C40a H1c40a . 0.950 no
C40a H2c40a . 0.950 no
C40a H3c40a . 0.950 no
C39b C40b . 1.53(2) yes
C39b H1c39b . 0.950 no
C39b H2c39b . 0.950 no
C43b C44b . 1.516(19) yes
C43b H1c43b . 0.950 no
C43b H2c43b . 0.950 no
C36a H1c36a . 0.950 no
C36a H2c36a . 0.950 no
C36a H3c36a . 0.950 no
C44b H1c44b . 0.950 no
C44b H2c44b . 0.950 no
C44b H3c44b . 0.950 no
C40b H1c40b . 0.950 no
C40b H2c40b . 0.950 no
C40b H3c40b . 0.950 no
O29b C30b . 1.53(2) yes
O29b C30b' . 1.45(2) yes
C30b C31b . 1.58(3) yes
C30b H1c30b . 0.950 no
C30b H2c30b . 0.950 no
C31b C32b . 1.52(3) yes
C31b H1c31b . 0.950 no
C31b H2c31b . 0.950 no
C32b H1c32b . 0.950 no
C32b H2c32b . 0.950 no
C32b H3c32b . 0.950 no
C30b' C31b' . 1.43(3) yes
C30b' H1c30b' . 0.950 no
C30b' H2c30b' . 0.950 no
C31b' C32b' . 1.50(3) yes
C31b' H1c31b' . 0.950 no
C31b' H2c31b' . 0.950 no
C32b' H1c32b' . 0.950 no
C32b' H2c32b' . 0.950 no
C32b' H3c32b' . 0.950 no
O29a C30a . 1.52(3) yes
O29a C30a' . 1.43(2) yes
C30a C31a . 1.50(3) yes
C30a H1c30a . 0.950 no
C30a H2c30a . 0.950 no
C31a C32a . 1.48(3) yes
C31a H1c31a . 0.950 no
C31a H2c31a . 0.950 no
C32a H1c32a . 0.950 no
C32a H2c32a . 0.950 no
C32a H3c32a . 0.950 no
C30a' C31a' . 1.53(3) yes
C30a' H1c30a' . 0.950 no
C30a' H2c30a' . 0.950 no
C31a' C32a' . 1.52(3) yes
C31a' H1c31a' . 0.950 no
C31a' H2c31a' . 0.950 no
C32a' H1c32a' . 0.950 no
C32a' H2c32a' . 0.950 no
C32a' H3c32a' . 0.950 no
C5s Cl4s . 1.677(16) yes
C5s Cl6s . 1.776(16) yes
C5s H1c5s . 0.950 no
C5s H2c5s . 0.950 no
C8s Cl7s . 1.72(2) yes
C8s Cl9s . 1.760(18) yes
C8s H1c8s . 0.950 no
C8s H2c8s . 0.950 no
