#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:52:45 +0300 (Fri, 05 May 2023) $
#$Revision: 283263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712107.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_7712107
loop_
_publ_author_name
'McEllin, Alice Jane'
'Goult, Christopher A.'
'Whitwood, Adrian C.'
'Lynam, Jason M.'
'Bruce, Duncan W.'
_publ_section_title
;
 On the mercuration, palladation, transmetalation and direct auration of a
 CNC pincer ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1039/d2dt04114f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '1(C33 H43 Cl2 Hg2 N O4)'
_chemical_formula_sum            'C33 H43 Cl2 Hg2 N O4'
_chemical_formula_weight         989.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.177(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0415(6)
_cell_length_b                   18.4352(7)
_cell_length_c                   27.0890(9)
_cell_measurement_reflns_used    8797
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      70.7970
_cell_measurement_theta_min      4.7080
_cell_volume                     6798.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  42.00   1.00    3.00    --    0.00  77.00-120.00   30
  2  ω    -17.00  16.00   1.00    3.00    --    0.00 -77.00  30.00   33
  3  ω    -13.00  15.00   1.00    3.00    --    0.00 -77.00-150.00   28
  4  ω    -28.00   7.00   1.00    3.00    --    0.00  77.00-120.00   35
  5  ω     42.00  86.00   1.00   12.00    --   54.00  57.00-180.00   44
  6  ω     52.00 111.00   1.00   12.00    --   54.00-125.00  90.00   59
  7  ω     34.00 123.00   1.00   12.00    --   54.00  57.00  60.00   89
  8  ω     41.00  81.00   1.00   12.00    --   54.00  57.00-120.00   40
  9  ω    -15.00  74.00   1.00   12.00    --   54.00 -57.00 -90.00   89
 10  ω     80.00 107.00   1.00   12.00    --  108.00-111.00-150.00   27
 11  ω     41.00 121.00   1.00   12.00    --  108.00 -63.00 150.00   80
 12  ω     71.00 107.00   1.00   12.00    --  108.00 -91.00 -30.00   36
 13  ω     54.00  87.00   1.00   12.00    --  108.00 -91.00  60.00   33
 14  ω    138.00 173.00   1.00   12.00    --  108.00  77.00-150.00   35
 15  ω     37.00 101.00   1.00   12.00    --  108.00-111.00 -60.00   64
 16  ω    124.00 150.00   1.00   12.00    --  108.00 111.00 -60.00   26
 17  ω     77.00 174.00   1.00   12.00    --  108.00  25.00  60.00   97
 18  ω    102.00 174.00   1.00   12.00    --  108.00  50.00 -60.00   72
 19  ω     44.00 105.00   1.00   12.00    --  108.00 -91.00 120.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150793000
_diffrn_orient_matrix_UB_12      -0.0804865000
_diffrn_orient_matrix_UB_13      0.0150751000
_diffrn_orient_matrix_UB_21      0.1047698000
_diffrn_orient_matrix_UB_22      0.0028792000
_diffrn_orient_matrix_UB_23      -0.0080088000
_diffrn_orient_matrix_UB_31      0.0399525000
_diffrn_orient_matrix_UB_32      0.0220521000
_diffrn_orient_matrix_UB_33      0.0561944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25928
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.037
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.705
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform and methanol'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.094
_refine_diff_density_min         -3.265
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+129.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9956
_reflns_number_total             12081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04114f2.cif
_cod_data_source_block           dwb2014
_cod_depositor_comments
'Adding full bibliography for 7712105--7712107.cif.'
_cod_original_cell_volume        6798.7(5)
_cod_database_code               7712107
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C33 H43 Cl2 Hg2 N1 O4'
_chemical_oxdiff_usercomment     'Alice Jane McEllin AJM150'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.718
_shelx_estimated_absorpt_t_min   0.092
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C59 = C60A-C59 = C60-C61 = C62-C61 = C61A-C60A = C61A-C62A
 1.52 with sigma of 0.01
 C51-C52 = C52A-C51A = C53-C52 = C52A-C53A = C53-C54 = C54A-C53A
 1.52 with sigma of 0.01
 C18-C19 = C18-C19A = C20-C19 = C20A-C19A = C20-C21 = C20A-C21A
 1.51 with sigma of 0.01
 C27-C26 = C26-C27A = C27-C28 = C27A-C28A = C28A-C29A = C28-C29
 1.52 with sigma of 0.01
 C63A-C64A = C64-C63 = C65A-C64A = C64-C65 = C65A-C66A = C66-C65
 1.52 with sigma of 0.01
 O8A-C63A = O8-C63
 1.41 with sigma of 0.01
 C51-C53 = C52-C54
 2.49 with sigma of 0.01
 C27A-C29A
 2.49 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C52A) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C51A) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O8A) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C28)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C19) = Uanis(C19A)
Uanis(C27A) = Uanis(C27)
Uanis(C53) = Uanis(C53A)
Uanis(C28A) = Uanis(C28)
Uanis(C51) = Uanis(C51A)
Uanis(C60) = Uanis(C60A)
Uanis(C62A) = Uanis(C62)
Uanis(C61A) = Uanis(C61)
Uanis(C64A) = Uanis(C64)
4. Others
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H18C)=Sof(H18D)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C65A)=
 Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(O8A)=1-FVAR(2)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(O8)=FVAR(2)
 Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(3)
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(3)
 Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61C)=
 Sof(H61D)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(4)
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(4)
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(5)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C18(H18C,H18D), C19(H19A,H19B), C19A(H19C,H19D), C20(H20A,
 H20B), C20A(H20C,H20D), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C26(H26A,H26B), C26(H26C,H26D), C27(H27A,H27B), C27A(H27C,H27D), C28(H28A,
 H28B), C28A(H28C,H28D), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,H52D), C53(H53A,
 H53B), C53A(H53C,H53D), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C59(H59C,H59D), C59(H59A,H59B), C60(H60A,H60B), C60A(H60C,H60D), C61(H61A,
 H61B), C61A(H61C,H61D), C63(H63A,H63B), C63A(H63C,H63D), C64(H64A,H64B),
 C64A(H64C,H64D), C65(H65A,H65B), C65A(H65C,H65D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C35(H35),
 C36(H36), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C25(H25A,H25B,H25C), C29(H29A,H29B,
 H29C), C29A(H29D,H29E,H29F), C33(H33A,H33B,H33C), C54(H54A,H54B,H54C),
 C54A(H54D,H54E,H54F), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C62A(H62D,H62E,
 H62F), C66(H66A,H66B,H66C), C66A(H66D,H66E,H66F)
;
_olex2_date_sample_data_collection 2020-06-22
_olex2_date_sample_submission    2020-06-17
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id AJM150
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.682
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8663(8) 0.5066(7) 0.2995(4) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.8790(9) 0.4546(8) 0.2650(4) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.874573 0.468874 0.230781 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8978(9) 0.3826(8) 0.2780(4) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.904767 0.348122 0.253072 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9062(8) 0.3616(8) 0.3276(4) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.8975(9) 0.4118(9) 0.3638(5) 0.044(4) Uani 1 1 d . . . . .
C6 C 0.8768(8) 0.4851(8) 0.3509(4) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.8606(9) 0.5411(8) 0.3887(4) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.9179(9) 0.5451(8) 0.4387(4) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.968419 0.510759 0.451420 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8985(9) 0.6000(9) 0.4687(4) 0.047(4) Uani 1 1 d . . . . .
H9 H 0.937387 0.604807 0.502622 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8231(10) 0.6489(9) 0.4505(5) 0.045(4) Uani 1 1 d . . . . .
H10 H 0.808852 0.686879 0.471283 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7692(9) 0.6401(8) 0.4006(4) 0.037(3) Uani 1 1 d . . . . .
C12 C 0.6836(9) 0.6868(8) 0.3756(4) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.6827(9) 0.7609(8) 0.3818(4) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.6056(11) 0.8057(9) 0.3566(5) 0.047(4) Uani 1 1 d . . . . .
C15 C 0.5236(9) 0.7739(8) 0.3237(4) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.470352 0.802658 0.305527 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5226(9) 0.6981(8) 0.3183(4) 0.037(3) Uani 1 1 d . . . . .
H16 H 0.466401 0.676046 0.296760 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5993(8) 0.6539(7) 0.3429(4) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.9219(11) 0.2355(8) 0.3071(5) 0.055(4) Uani 1 1 d D . . . .
H18A H 0.967607 0.247991 0.285769 0.066 Uiso 0.48(2) 1 calc R U P A 2
H18B H 0.855128 0.228933 0.284861 0.066 Uiso 0.48(2) 1 calc R U P A 2
H18C H 0.981407 0.240969 0.293970 0.066 Uiso 0.52(2) 1 calc R U P A 1
H18D H 0.863962 0.242952 0.278247 0.066 Uiso 0.52(2) 1 calc R U P A 1
C19 C 0.919(2) 0.1593(11) 0.3273(12) 0.051(7) Uani 0.52(2) 1 d D U P A 1
H19A H 0.862109 0.154862 0.342693 0.061 Uiso 0.52(2) 1 calc R U P A 1
H19B H 0.909199 0.124641 0.298628 0.061 Uiso 0.52(2) 1 calc R U P A 1
C19A C 0.956(3) 0.1682(11) 0.3383(10) 0.051(7) Uani 0.48(2) 1 d D U P A 2
H19C H 1.015257 0.178709 0.365453 0.061 Uiso 0.48(2) 1 calc R U P A 2
H19D H 0.903488 0.150999 0.354401 0.061 Uiso 0.48(2) 1 calc R U P A 2
C20 C 1.011(2) 0.1392(13) 0.3667(10) 0.060(9) Uani 0.52(2) 1 d D . P A 1
H20A H 1.021649 0.174729 0.394893 0.072 Uiso 0.52(2) 1 calc R U P A 1
H20B H 1.067918 0.143246 0.350993 0.072 Uiso 0.52(2) 1 calc R U P A 1
C20A C 0.977(3) 0.1113(15) 0.3025(11) 0.055(9) Uani 0.48(2) 1 d D . P A 2
H20C H 1.030148 0.128355 0.287065 0.067 Uiso 0.48(2) 1 calc R U P A 2
H20D H 0.917733 0.102302 0.274709 0.067 Uiso 0.48(2) 1 calc R U P A 2
C21 C 1.011(3) 0.0637(15) 0.3886(14) 0.072(11) Uani 0.52(2) 1 d D . P A 1
H21A H 1.074441 0.054250 0.412550 0.108 Uiso 0.52(2) 1 calc R U P A 1
H21B H 0.999932 0.027994 0.361035 0.108 Uiso 0.52(2) 1 calc R U P A 1
H21C H 0.958447 0.060093 0.406544 0.108 Uiso 0.52(2) 1 calc R U P A 1
C21A C 1.008(3) 0.0420(15) 0.3319(16) 0.089(16) Uani 0.48(2) 1 d D . P A 2
H21D H 1.023599 0.005087 0.308955 0.133 Uiso 0.48(2) 1 calc R U P A 2
H21E H 0.954742 0.024682 0.346200 0.133 Uiso 0.48(2) 1 calc R U P A 2
H21F H 1.066580 0.051383 0.359477 0.133 Uiso 0.48(2) 1 calc R U P A 2
C22 C 0.8178(10) 0.3646(9) 0.4247(5) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.786941 0.327202 0.399687 0.053 Uiso 1 1 calc R U . . .
H22B H 0.771359 0.405584 0.422443 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8423(11) 0.3336(8) 0.4773(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.780107 0.322382 0.486758 0.054 Uiso 1 1 calc R U . . .
H23B H 0.876962 0.371110 0.501148 0.054 Uiso 1 1 calc R U . . .
C24 C 0.9055(13) 0.2651(9) 0.4845(6) 0.059(4) Uani 1 1 d . . . . .
H24A H 0.967051 0.276058 0.474282 0.071 Uiso 1 1 calc R U . . .
H24B H 0.923614 0.252797 0.521157 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8606(16) 0.2018(12) 0.4563(8) 0.085(6) Uani 1 1 d . . . . .
H25A H 0.838809 0.213814 0.420071 0.128 Uiso 1 1 calc R U . . .
H25B H 0.803960 0.186545 0.468928 0.128 Uiso 1 1 calc R U . . .
H25C H 0.908617 0.162251 0.460994 0.128 Uiso 1 1 calc R U . . .
C26 C 0.8306(12) 0.8284(11) 0.3889(7) 0.073(5) Uani 1 1 d D . . . .
H26A H 0.794864 0.860374 0.361178 0.088 Uiso 0.65(4) 1 calc R U P B 1
H26B H 0.864210 0.790165 0.373879 0.088 Uiso 0.65(4) 1 calc R U P B 1
H26C H 0.796134 0.856246 0.358557 0.088 Uiso 0.35(4) 1 calc R U P B 2
H26D H 0.873705 0.791651 0.378885 0.088 Uiso 0.35(4) 1 calc R U P B 2
C27 C 0.906(4) 0.872(2) 0.428(3) 0.109(14) Uani 0.65(4) 1 d D U P B 1
H27A H 0.960949 0.887355 0.413268 0.131 Uiso 0.65(4) 1 calc R U P B 1
H27B H 0.931509 0.843924 0.459015 0.131 Uiso 0.65(4) 1 calc R U P B 1
C27A C 0.888(9) 0.878(4) 0.431(4) 0.109(14) Uani 0.35(4) 1 d D U P B 2
H27C H 0.916274 0.846617 0.460526 0.131 Uiso 0.35(4) 1 calc R U P B 2
H27D H 0.943153 0.898073 0.418857 0.131 Uiso 0.35(4) 1 calc R U P B 2
C28 C 0.847(5) 0.938(3) 0.4380(15) 0.111(13) Uani 0.65(4) 1 d D U P B 1
H28A H 0.830990 0.968919 0.407343 0.133 Uiso 0.65(4) 1 calc R U P B 1
H28B H 0.784827 0.920956 0.444908 0.133 Uiso 0.65(4) 1 calc R U P B 1
C28A C 0.838(10) 0.941(4) 0.451(3) 0.111(13) Uani 0.35(4) 1 d D U P B 2
H28C H 0.775664 0.924432 0.457807 0.133 Uiso 0.35(4) 1 calc R U P B 2
H28D H 0.881017 0.959188 0.482798 0.133 Uiso 0.35(4) 1 calc R U P B 2
C29 C 0.903(5) 0.982(4) 0.483(2) 0.27(5) Uani 0.65(4) 1 d D . P B 1
H29A H 0.911304 1.032056 0.471743 0.410 Uiso 0.65(4) 1 calc R U P B 1
H29B H 0.967967 0.960657 0.496773 0.410 Uiso 0.65(4) 1 calc R U P B 1
H29C H 0.866484 0.983279 0.509422 0.410 Uiso 0.65(4) 1 calc R U P B 1
C29A C 0.816(3) 1.002(3) 0.4120(19) 0.09(3) Uani 0.35(4) 1 d D . P B 2
H29D H 0.794570 0.982169 0.377641 0.129 Uiso 0.35(4) 1 calc R U P B 2
H29E H 0.876198 1.031109 0.414422 0.129 Uiso 0.35(4) 1 calc R U P B 2
H29F H 0.764784 1.033590 0.419041 0.129 Uiso 0.35(4) 1 calc R U P B 2
C30 C 0.5343(12) 0.9241(8) 0.3454(5) 0.051(4) Uani 1 1 d . . . . .
H30A H 0.472707 0.903622 0.351052 0.061 Uiso 1 1 calc R U . . .
H30B H 0.526854 0.929715 0.308260 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5560(14) 0.9960(8) 0.3716(5) 0.062(5) Uani 1 1 d . . . . .
H31A H 0.508255 1.032580 0.353691 0.075 Uiso 1 1 calc R U . . .
H31B H 0.622636 1.012216 0.370354 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5499(15) 0.9902(9) 0.4279(6) 0.063(5) Uani 1 1 d . . . . .
H32A H 0.480966 0.980875 0.428858 0.076 Uiso 1 1 calc R U . . .
H32B H 0.590050 0.948546 0.444139 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5862(16) 1.0595(9) 0.4582(6) 0.077(6) Uani 1 1 d . . . . .
H33A H 0.552093 1.101655 0.440080 0.115 Uiso 1 1 calc R U . . .
H33B H 0.657097 1.064737 0.462014 0.115 Uiso 1 1 calc R U . . .
H33C H 0.572625 1.056239 0.491965 0.115 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7515(3) 0.7222(2) 0.25006(13) 0.0497(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5986(2) 0.41901(19) 0.32797(11) 0.0387(7) Uani 1 1 d . . . . .
Hg1 Hg 0.81329(4) 0.60866(3) 0.27667(2) 0.03768(15) Uani 1 1 d . . . . .
Hg2 Hg 0.59461(4) 0.54541(3) 0.33338(2) 0.03347(14) Uani 1 1 d . . . . .
N1 N 0.7880(7) 0.5878(6) 0.3704(3) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.9226(6) 0.2903(5) 0.3448(3) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.9091(6) 0.3896(6) 0.4141(3) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.7628(7) 0.7959(6) 0.4145(3) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.6152(8) 0.8777(5) 0.3666(4) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.3416(9) 0.2985(8) 0.2758(4) 0.036(3) Uani 1 1 d . . . . .
C35 C 0.3654(10) 0.2535(9) 0.2396(5) 0.049(4) Uani 1 1 d . . . . .
H35 H 0.392104 0.274689 0.214029 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3519(11) 0.1792(9) 0.2392(6) 0.053(4) Uani 1 1 d . . . . .
H36 H 0.368349 0.150626 0.213259 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3149(11) 0.1466(8) 0.2759(5) 0.048(4) Uani 1 1 d . . . . .
C38 C 0.2884(9) 0.1901(9) 0.3135(5) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.3001(9) 0.2651(8) 0.3132(5) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.2667(9) 0.3107(7) 0.3520(4) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.1800(9) 0.3021(8) 0.3651(5) 0.038(3) Uani 1 1 d . . . . .
H41 H 0.137852 0.262793 0.351696 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1533(10) 0.3515(8) 0.3984(5) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.092988 0.345902 0.407964 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2147(9) 0.4079(8) 0.4170(5) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.198119 0.441267 0.440262 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3006(9) 0.4162(8) 0.4018(4) 0.036(3) Uani 1 1 d . . . . .
C45 C 0.3710(10) 0.4765(9) 0.4189(4) 0.041(3) Uani 1 1 d . . . . .
C46 C 0.3391(10) 0.5470(9) 0.4221(4) 0.046(4) Uani 1 1 d . . . . .
C47 C 0.4031(11) 0.6071(10) 0.4350(5) 0.050(4) Uani 1 1 d . . . . .
C48 C 0.5029(11) 0.5916(9) 0.4467(4) 0.048(4) Uani 1 1 d . . . . .
H48 H 0.548956 0.629866 0.456543 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5365(10) 0.5212(10) 0.4441(4) 0.051(4) Uani 1 1 d . . . . .
H49 H 0.605139 0.512108 0.452326 0.061 Uiso 1 1 calc R U . . .
C50 C 0.4716(10) 0.4638(10) 0.4296(4) 0.048(4) Uani 1 1 d . . . . .
C51 C 0.310(3) 0.023(2) 0.2448(17) 0.047(7) Uani 0.54(3) 1 d D U P C 1
H51A H 0.381313 0.017762 0.247359 0.056 Uiso 0.54(3) 1 calc R U P C 1
H51B H 0.279339 0.041496 0.210115 0.056 Uiso 0.54(3) 1 calc R U P C 1
C51A C 0.324(4) 0.034(3) 0.235(2) 0.047(7) Uani 0.46(3) 1 d D U P C 2
H51C H 0.281801 0.049362 0.201724 0.056 Uiso 0.46(3) 1 calc R U P C 2
H51D H 0.393899 0.041469 0.234707 0.056 Uiso 0.46(3) 1 calc R U P C 2
C52 C 0.2672(19) -0.0507(17) 0.2512(17) 0.044(10) Uani 0.54(3) 1 d D U P C 1
H52A H 0.288762 -0.086405 0.228893 0.053 Uiso 0.54(3) 1 calc R U P C 1
H52B H 0.291307 -0.067135 0.286935 0.053 Uiso 0.54(3) 1 calc R U P C 1
C52A C 0.304(3) -0.044(2) 0.247(2) 0.057(13) Uani 0.46(3) 1 d D U P C 2
H52C H 0.324668 -0.075775 0.221598 0.068 Uiso 0.46(3) 1 calc R U P C 2
H52D H 0.347176 -0.056405 0.280705 0.068 Uiso 0.46(3) 1 calc R U P C 2
C53 C 0.1558(19) -0.0465(14) 0.2377(18) 0.078(11) Uani 0.54(3) 1 d D . P C 1
H53A H 0.134598 -0.008497 0.258518 0.093 Uiso 0.54(3) 1 calc R U P C 1
H53B H 0.131707 -0.032987 0.201394 0.093 Uiso 0.54(3) 1 calc R U P C 1
C53A C 0.199(3) -0.063(2) 0.2472(19) 0.078(11) Uani 0.46(3) 1 d D . P C 2
H53C H 0.154108 -0.040388 0.217593 0.093 Uiso 0.46(3) 1 calc R U P C 2
H53D H 0.190666 -0.116674 0.243635 0.093 Uiso 0.46(3) 1 calc R U P C 2
C54 C 0.112(2) -0.1188(14) 0.2471(17) 0.090(14) Uani 0.54(3) 1 d D . P C 1
H54A H 0.040243 -0.115042 0.238451 0.135 Uiso 0.54(3) 1 calc R U P C 1
H54B H 0.135615 -0.131933 0.283126 0.135 Uiso 0.54(3) 1 calc R U P C 1
H54C H 0.131968 -0.156148 0.225961 0.135 Uiso 0.54(3) 1 calc R U P C 1
C54A C 0.173(3) -0.039(2) 0.2957(15) 0.079(14) Uani 0.46(3) 1 d D . P C 2
H54D H 0.166859 0.013963 0.295564 0.119 Uiso 0.46(3) 1 calc R U P C 2
H54E H 0.224698 -0.054107 0.325249 0.119 Uiso 0.46(3) 1 calc R U P C 2
H54F H 0.110496 -0.061020 0.297561 0.119 Uiso 0.46(3) 1 calc R U P C 2
C55 C 0.3258(14) 0.1158(10) 0.3876(6) 0.068(5) Uani 1 1 d . . . . .
H55A H 0.386257 0.145151 0.399106 0.081 Uiso 1 1 calc R U . . .
H55B H 0.342666 0.070485 0.372120 0.081 Uiso 1 1 calc R U . . .
C56 C 0.2822(15) 0.0989(10) 0.4318(6) 0.079(6) Uani 1 1 d . . . . .
H56A H 0.329243 0.068150 0.456203 0.095 Uiso 1 1 calc R U . . .
H56B H 0.221741 0.070003 0.419054 0.095 Uiso 1 1 calc R U . . .
C57 C 0.2569(12) 0.1642(10) 0.4603(6) 0.064(5) Uani 1 1 d . . . . .
H57A H 0.205818 0.193030 0.436641 0.076 Uiso 1 1 calc R U . . .
H57B H 0.228382 0.146907 0.488134 0.076 Uiso 1 1 calc R U . . .
C58 C 0.3418(13) 0.2126(10) 0.4823(6) 0.066(5) Uani 1 1 d . . . . .
H58A H 0.365448 0.235053 0.454772 0.099 Uiso 1 1 calc R U . . .
H58B H 0.394768 0.184050 0.503972 0.099 Uiso 1 1 calc R U . . .
H58C H 0.320994 0.250555 0.502791 0.099 Uiso 1 1 calc R U . . .
C59 C 0.1986(9) 0.5876(7) 0.3597(5) 0.043(3) Uani 1 1 d D . . . .
H59C H 0.170966 0.548038 0.335755 0.052 Uiso 0.342(14) 1 calc R U P D 2
H59D H 0.245775 0.616886 0.346280 0.052 Uiso 0.342(14) 1 calc R U P D 2
H59A H 0.216504 0.552596 0.335772 0.052 Uiso 0.658(14) 1 calc R U P D 1
H59B H 0.228865 0.634848 0.355099 0.052 Uiso 0.658(14) 1 calc R U P D 1
C60 C 0.0872(10) 0.5963(11) 0.3465(7) 0.041(4) Uani 0.658(14) 1 d D . P D 1
H60A H 0.062442 0.598110 0.308983 0.049 Uiso 0.658(14) 1 calc R U P D 1
H60B H 0.057705 0.553390 0.358938 0.049 Uiso 0.658(14) 1 calc R U P D 1
C60A C 0.120(2) 0.6332(19) 0.3752(11) 0.041(4) Uani 0.342(14) 1 d D . P D 2
H60C H 0.070846 0.601733 0.385043 0.049 Uiso 0.342(14) 1 calc R U P D 2
H60D H 0.150218 0.665023 0.404301 0.049 Uiso 0.342(14) 1 calc R U P D 2
C61 C 0.0542(15) 0.6643(8) 0.3694(7) 0.042(4) Uani 0.658(14) 1 d D . P D 1
H61A H -0.015610 0.658978 0.370007 0.050 Uiso 0.658(14) 1 calc R U P D 1
H61B H 0.093181 0.669505 0.404979 0.050 Uiso 0.658(14) 1 calc R U P D 1
C61A C 0.073(3) 0.6780(19) 0.3286(12) 0.042(4) Uani 0.342(14) 1 d D . P D 2
H61C H 0.035873 0.645554 0.301668 0.050 Uiso 0.342(14) 1 calc R U P D 2
H61D H 0.125569 0.701573 0.315507 0.050 Uiso 0.342(14) 1 calc R U P D 2
C62 C 0.0659(19) 0.7323(11) 0.3401(9) 0.062(6) Uani 0.658(14) 1 d D . P D 1
H62A H 0.027830 0.727390 0.304736 0.093 Uiso 0.658(14) 1 calc R U P D 1
H62B H 0.135373 0.739282 0.340828 0.093 Uiso 0.658(14) 1 calc R U P D 1
H62C H 0.041901 0.774199 0.355770 0.093 Uiso 0.658(14) 1 calc R U P D 1
C62A C 0.005(4) 0.736(3) 0.340(2) 0.062(6) Uani 0.342(14) 1 d D . P D 2
H62D H -0.024766 0.762787 0.309095 0.093 Uiso 0.342(14) 1 calc R U P D 2
H62E H 0.042229 0.769336 0.365939 0.093 Uiso 0.342(14) 1 calc R U P D 2
H62F H -0.046944 0.712809 0.353279 0.093 Uiso 0.342(14) 1 calc R U P D 2
C63 C 0.4154(18) 0.7413(11) 0.4364(12) 0.042(8) Uani 0.60(2) 1 d D U P E 1
H63A H 0.466584 0.735917 0.417170 0.050 Uiso 0.60(2) 1 calc R U P E 1
H63B H 0.448106 0.747712 0.472859 0.050 Uiso 0.60(2) 1 calc R U P E 1
C63A C 0.440(3) 0.7210(17) 0.445(2) 0.046(12) Uani 0.40(2) 1 d D U P E 2
H63C H 0.466487 0.723045 0.414678 0.056 Uiso 0.40(2) 1 calc R U P E 2
H63D H 0.495168 0.716351 0.475693 0.056 Uiso 0.40(2) 1 calc R U P E 2
C64 C 0.3508(19) 0.8064(12) 0.4168(11) 0.054(6) Uani 0.60(2) 1 d D . P E 1
H64A H 0.392017 0.850506 0.420079 0.065 Uiso 0.60(2) 1 calc R U P E 1
H64B H 0.318748 0.799365 0.380304 0.065 Uiso 0.60(2) 1 calc R U P E 1
C64A C 0.381(3) 0.7892(18) 0.4489(13) 0.054(6) Uani 0.40(2) 1 d D . P E 2
H64C H 0.349692 0.784484 0.477802 0.065 Uiso 0.40(2) 1 calc R U P E 2
H64D H 0.425536 0.831477 0.455478 0.065 Uiso 0.40(2) 1 calc R U P E 2
C65 C 0.2726(18) 0.8169(13) 0.4462(9) 0.053(7) Uani 0.60(2) 1 d D . P E 1
H65A H 0.229494 0.773655 0.441605 0.064 Uiso 0.60(2) 1 calc R U P E 1
H65B H 0.304585 0.821419 0.482945 0.064 Uiso 0.60(2) 1 calc R U P E 1
C65A C 0.302(3) 0.802(2) 0.4002(14) 0.073(17) Uani 0.40(2) 1 d D . P E 2
H65C H 0.251317 0.763453 0.396562 0.088 Uiso 0.40(2) 1 calc R U P E 2
H65D H 0.331606 0.798299 0.370672 0.088 Uiso 0.40(2) 1 calc R U P E 2
C66 C 0.211(2) 0.8838(14) 0.4288(15) 0.075(10) Uani 0.60(2) 1 d D . P E 1
H66A H 0.175532 0.878241 0.392969 0.112 Uiso 0.60(2) 1 calc R U P E 1
H66B H 0.253072 0.926623 0.432603 0.112 Uiso 0.60(2) 1 calc R U P E 1
H66C H 0.162903 0.889771 0.449574 0.112 Uiso 0.60(2) 1 calc R U P E 1
C66A C 0.253(4) 0.876(2) 0.3997(16) 0.075(16) Uani 0.40(2) 1 d D . P E 2
H66D H 0.211640 0.885320 0.365676 0.113 Uiso 0.40(2) 1 calc R U P E 2
H66E H 0.303992 0.913232 0.408628 0.113 Uiso 0.40(2) 1 calc R U P E 2
H66F H 0.213002 0.875982 0.424579 0.113 Uiso 0.40(2) 1 calc R U P E 2
Cl3 Cl 0.3773(2) 0.53363(18) 0.28271(11) 0.0370(7) Uani 1 1 d . . . . .
Cl4 Cl 0.5774(3) 0.2460(3) 0.40750(19) 0.0735(13) Uani 1 1 d . . . . .
Hg3 Hg 0.36031(4) 0.40759(3) 0.27778(2) 0.03569(14) Uani 1 1 d . . . . .
Hg4 Hg 0.52254(4) 0.36127(4) 0.41928(2) 0.04853(18) Uani 1 1 d . . . . .
N2 N 0.3268(7) 0.3677(6) 0.3700(4) 0.035(2) Uani 1 1 d . . . . .
O5 O 0.2978(9) 0.0741(6) 0.2793(4) 0.059(3) Uani 1 1 d . . . . .
O6 O 0.2513(7) 0.1567(5) 0.3505(3) 0.047(2) Uani 1 1 d . . . . .
O7 O 0.2380(6) 0.5627(6) 0.4111(3) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.3542(17) 0.6793(12) 0.4295(9) 0.036(6) Uani 0.60(2) 1 d D U P E 1
O8A O 0.375(3) 0.6614(19) 0.4420(15) 0.042(10) Uani 0.40(2) 1 d D U P E 2
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0020
0 -1 0 0.0185
-1 0 2 0.0792
2 1 2 0.0927
-2 -1 -2 0.1276
2 0 -1 0.1206
0 0 -1 0.0594
0 0 1 0.0558
1 -2 1 0.0795
-1 -2 5 0.0624
1 0 0 0.1053
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
C2 C1 C6 118.1(12) . . ?
C2 C1 Hg1 121.8(8) . . ?
C6 C1 Hg1 119.5(10) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(11) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.4(13) . . ?
C3 C4 O1 124.0(13) . . ?
C5 C4 O1 115.6(10) . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 O2 119.4(13) . . ?
O2 C5 C6 119.5(13) . . ?
C1 C6 C7 118.5(12) . . ?
C5 C6 C1 118.5(12) . . ?
C5 C6 C7 122.9(11) . . ?
C8 C7 C6 123.2(11) . . ?
N1 C7 C6 114.5(10) . . ?
N1 C7 C8 122.3(13) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(12) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(11) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.3(13) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 C12 124.0(13) . . ?
N1 C11 C10 122.7(13) . . ?
N1 C11 C12 113.3(10) . . ?
C13 C12 C11 123.0(11) . . ?
C13 C12 C17 117.8(11) . . ?
C17 C12 C11 119.2(12) . . ?
C12 C13 C14 123.6(13) . . ?
C12 C13 O3 120.2(12) . . ?
C14 C13 O3 116.1(13) . . ?
C13 C14 C15 118.7(14) . . ?
O4 C14 C13 117.0(13) . . ?
O4 C14 C15 124.3(13) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(12) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.3(12) . . ?
C17 C16 H16 118.4 . . ?
C12 C17 Hg2 119.7(9) . . ?
C16 C17 C12 118.5(12) . . ?
C16 C17 Hg2 121.7(9) . . ?
H18A C18 H18B 109.0 . . ?
H18C C18 H18D 107.8 . . ?
C19 C18 H18C 109.0 . . ?
C19 C18 H18D 109.0 . . ?
C19A C18 H18A 111.1 . . ?
C19A C18 H18B 111.1 . . ?
O1 C18 H18A 111.1 . . ?
O1 C18 H18B 111.1 . . ?
O1 C18 H18C 109.0 . . ?
O1 C18 H18D 109.0 . . ?
O1 C18 C19 113.1(17) . . ?
O1 C18 C19A 103.5(14) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(18) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19A H19C 110.3 . . ?
C18 C19A H19D 110.3 . . ?
H19C C19A H19D 108.5 . . ?
C20A C19A C18 107.2(19) . . ?
C20A C19A H19C 110.3 . . ?
C20A C19A H19D 110.3 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C19 C20 C21 115(2) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19A C20A H20C 109.9 . . ?
C19A C20A H20D 109.9 . . ?
C19A C20A C21A 109(2) . . ?
H20C C20A H20D 108.3 . . ?
C21A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
O2 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
O2 C22 C23 107.5(10) . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C22 C23 C24 115.4(12) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 115.7(15) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 108.4 . . ?
H26C C26 H26D 109.5 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C27A C26 H26C 111.7 . . ?
C27A C26 H26D 111.7 . . ?
O3 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
O3 C26 H26C 111.7 . . ?
O3 C26 H26D 111.7 . . ?
O3 C26 C27 109(4) . . ?
O3 C26 C27A 100(7) . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C26 C27 C28 104(3) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C26 C27A H27C 107.0 . . ?
C26 C27A H27D 107.0 . . ?
H27C C27A H27D 106.7 . . ?
C28A C27A C26 121(7) . . ?
C28A C27A H27C 107.0 . . ?
C28A C27A H27D 107.0 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 113(5) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27A C28A H28C 109.4 . . ?
C27A C28A H28D 109.4 . . ?
H28C C28A H28D 108.0 . . ?
C29A C28A C27A 111(3) . . ?
C29A C28A H28C 109.4 . . ?
C29A C28A H28D 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
O4 C30 H30A 110.4 . . ?
O4 C30 H30B 110.4 . . ?
O4 C30 C31 106.8(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.5(13) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.2(14) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 Hg1 Cl1 179.0(3) . . ?
C1 Hg1 N1 72.9(4) . . ?
Cl1 Hg1 N1 107.4(3) . . ?
C17 Hg2 Cl2 175.7(3) . . ?
C7 N1 Hg1 100.4(7) . . ?
C11 N1 C7 119.1(10) . . ?
C11 N1 Hg1 124.8(8) . . ?
C4 O1 C18 117.0(9) . . ?
C5 O2 C22 112.8(9) . . ?
C13 O3 C26 114.1(10) . . ?
C14 O4 C30 118.5(11) . . ?
C35 C34 C39 117.0(13) . . ?
C35 C34 Hg3 124.1(10) . . ?
C39 C34 Hg3 118.9(10) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 122.9(13) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(15) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.1(15) . . ?
O5 C37 C36 125.6(14) . . ?
O5 C37 C38 115.2(14) . . ?
C39 C38 C37 120.5(13) . . ?
O6 C38 C37 118.8(14) . . ?
O6 C38 C39 120.7(13) . . ?
C34 C39 C40 120.3(12) . . ?
C38 C39 C34 120.1(13) . . ?
C38 C39 C40 119.6(12) . . ?
C41 C40 C39 124.7(12) . . ?
C41 C40 N2 120.8(12) . . ?
N2 C40 C39 114.1(11) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(12) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(13) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(13) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 123.7(12) . . ?
N2 C44 C43 120.8(13) . . ?
N2 C44 C45 115.5(11) . . ?
C46 C45 C44 121.5(12) . . ?
C46 C45 C50 118.2(14) . . ?
C50 C45 C44 120.3(14) . . ?
C45 C46 C47 123.7(14) . . ?
C45 C46 O7 120.4(13) . . ?
O7 C46 C47 115.9(14) . . ?
C46 C47 O8 115.2(15) . . ?
C48 C47 C46 116.1(17) . . ?
C48 C47 O8 128.4(16) . . ?
O8A C47 C46 121(2) . . ?
O8A C47 C48 122(2) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(14) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(14) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 Hg4 119.6(12) . . ?
C49 C50 C45 119.6(16) . . ?
C49 C50 Hg4 120.7(11) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
O5 C51 H51A 108.6 . . ?
O5 C51 H51B 108.6 . . ?
O5 C51 C52 115(3) . . ?
H51C C51A H51D 109.3 . . ?
C52A C51A H51C 111.5 . . ?
C52A C51A H51D 111.5 . . ?
C52A C51A O5 102(4) . . ?
O5 C51A H51C 111.5 . . ?
O5 C51A H51D 111.5 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 C51 109.8(10) . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51A C52A H52C 108.1 . . ?
C51A C52A H52D 108.1 . . ?
H52C C52A H52D 107.3 . . ?
C53A C52A C51A 117(4) . . ?
C53A C52A H52C 108.1 . . ?
C53A C52A H52D 108.1 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110.5(10) . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52A C53A H53C 109.1 . . ?
C52A C53A H53D 109.1 . . ?
H53C C53A H53D 107.9 . . ?
C54A C53A C52A 112(4) . . ?
C54A C53A H53C 109.1 . . ?
C54A C53A H53D 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
O6 C55 H55A 110.3 . . ?
O6 C55 H55B 110.3 . . ?
O6 C55 C56 106.9(14) . . ?
C55 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
C55 C56 C57 115.5(15) . . ?
H56A C56 H56B 107.5 . . ?
C57 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 C56 114.5(16) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59C C59 H59D 110.6 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C60A C59 H59C 113.2 . . ?
C60A C59 H59D 113.2 . . ?
O7 C59 H59C 113.2 . . ?
O7 C59 H59D 113.2 . . ?
O7 C59 H59A 109.0 . . ?
O7 C59 H59B 109.0 . . ?
O7 C59 C60 112.9(12) . . ?
O7 C59 C60A 92.4(14) . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C61 C60 C59 112.8(14) . . ?
C61 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C59 C60A H60C 110.6 . . ?
C59 C60A H60D 110.6 . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A C59 105(2) . . ?
C61A C60A H60C 110.6 . . ?
C61A C60A H60D 110.6 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C60 112.7(18) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60A C61A H61C 109.2 . . ?
C60A C61A H61D 109.2 . . ?
C60A C61A C62A 112(3) . . ?
H61C C61A H61D 107.9 . . ?
C62A C61A H61C 109.2 . . ?
C62A C61A H61D 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O8 C63 H63A 110.2 . . ?
O8 C63 H63B 110.2 . . ?
O8 C63 C64 107.5(19) . . ?
H63C C63A H63D 108.5 . . ?
C64A C63A H63C 110.3 . . ?
C64A C63A H63D 110.3 . . ?
O8A C63A H63C 110.3 . . ?
O8A C63A H63D 110.3 . . ?
O8A C63A C64A 107(3) . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 C63 111(2) . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63A C64A H64C 109.4 . . ?
C63A C64A H64D 109.4 . . ?
H64C C64A H64D 108.0 . . ?
C65A C64A C63A 111(3) . . ?
C65A C64A H64C 109.4 . . ?
C65A C64A H64D 109.4 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C64 112(2) . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C64A C65A H65C 109.2 . . ?
C64A C65A H65D 109.2 . . ?
C64A C65A C66A 112(3) . . ?
H65C C65A H65D 107.9 . . ?
C66A C65A H65C 109.2 . . ?
C66A C65A H65D 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C34 Hg3 Cl3 177.3(3) . . ?
C50 Hg4 Cl4 179.2(4) . . ?
C44 N2 C40 119.8(11) . . ?
C37 O5 C51A 109.9(19) . . ?
C51 O5 C37 124.9(17) . . ?
C38 O6 C55 113.1(12) . . ?
C46 O7 C59 113.5(9) . . ?
C63 O8 C47 117.4(19) . . ?
C47 O8A C63A 118(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
C1 C2 1.383(18) . ?
C1 C6 1.419(15) . ?
C1 Hg1 2.062(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(16) . ?
C4 C5 1.38(2) . ?
C4 O1 1.394(16) . ?
C5 C6 1.41(2) . ?
C5 O2 1.394(14) . ?
C6 C7 1.511(18) . ?
C7 C8 1.397(16) . ?
C7 N1 1.334(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(16) . ?
C11 C12 1.499(17) . ?
C11 N1 1.333(17) . ?
C12 C13 1.38(2) . ?
C12 C17 1.428(15) . ?
C13 C14 1.400(19) . ?
C13 O3 1.406(15) . ?
C14 C15 1.401(19) . ?
C14 O4 1.354(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(17) . ?
C17 Hg2 2.016(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.512(10) . ?
C18 C19A 1.511(10) . ?
C18 O1 1.435(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(10) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.510(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.513(10) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.512(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.494(16) . ?
C22 O2 1.455(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.53(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.45(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.522(10) . ?
C26 C27A 1.522(10) . ?
C26 O3 1.44(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(10) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.522(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.519(10) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.518(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.50(2) . ?
C30 O4 1.426(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.55(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1 Hg1 2.313(4) . ?
Cl2 Hg2 2.336(4) . ?
Hg1 N1 2.675(9) . ?
C34 C35 1.386(19) . ?
C34 C39 1.426(18) . ?
C34 Hg3 2.027(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.37(2) . ?
C37 C38 1.41(2) . ?
C37 O5 1.364(18) . ?
C38 C39 1.39(2) . ?
C38 O6 1.383(16) . ?
C39 C40 1.506(18) . ?
C40 C41 1.358(18) . ?
C40 N2 1.362(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(17) . ?
C44 C45 1.484(19) . ?
C44 N2 1.353(16) . ?
C45 C46 1.38(2) . ?
C45 C50 1.390(19) . ?
C46 C47 1.42(2) . ?
C46 O7 1.407(17) . ?
C47 C48 1.39(2) . ?
C47 O8 1.49(3) . ?
C47 O8A 1.11(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.39(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.39(2) . ?
C50 Hg4 2.065(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.521(10) . ?
C51 O5 1.36(5) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.519(10) . ?
C51A O5 1.53(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.519(10) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.519(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.516(10) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.518(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.50(2) . ?
C55 O6 1.469(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.52(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.49(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.525(9) . ?
C59 C60A 1.522(10) . ?
C59 O7 1.443(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.520(10) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.517(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.513(10) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.520(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.519(10) . ?
C63 O8 1.415(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.521(10) . ?
C63A O8A 1.414(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.518(10) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.519(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.517(10) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.521(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
Cl3 Hg3 2.336(3) . ?
Cl4 Hg4 2.310(5) . ?
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
C1 C2 C3 C4 -1.3(19) . . . . ?
C1 C6 C7 C8 -141.0(13) . . . . ?
C1 C6 C7 N1 37.8(16) . . . . ?
C2 C1 C6 C5 -1.3(16) . . . . ?
C2 C1 C6 C7 -178.5(11) . . . . ?
C2 C3 C4 C5 -1.0(19) . . . . ?
C2 C3 C4 O1 178.3(11) . . . . ?
C3 C4 C5 C6 2.0(19) . . . . ?
C3 C4 C5 O2 -178.2(11) . . . . ?
C3 C4 O1 C18 -5.6(17) . . . . ?
C4 C5 C6 C1 -0.9(18) . . . . ?
C4 C5 C6 C7 176.2(11) . . . . ?
C4 C5 O2 C22 -88.1(14) . . . . ?
C5 C4 O1 C18 173.8(11) . . . . ?
C5 C6 C7 C8 41.9(18) . . . . ?
C5 C6 C7 N1 -139.3(12) . . . . ?
C6 C1 C2 C3 2.4(18) . . . . ?
C6 C5 O2 C22 91.7(14) . . . . ?
C6 C7 C8 C9 177.4(12) . . . . ?
C6 C7 N1 C11 -178.8(11) . . . . ?
C6 C7 N1 Hg1 -38.8(12) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C7 N1 C11 0(2) . . . . ?
C8 C7 N1 Hg1 140.0(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 178.1(13) . . . . ?
C9 C10 C11 N1 -1(2) . . . . ?
C10 C11 C12 C13 41(2) . . . . ?
C10 C11 C12 C17 -139.8(13) . . . . ?
C10 C11 N1 C7 1(2) . . . . ?
C10 C11 N1 Hg1 -128.7(12) . . . . ?
C11 C12 C13 C14 176.4(12) . . . . ?
C11 C12 C13 O3 -2.8(19) . . . . ?
C11 C12 C17 C16 -177.2(11) . . . . ?
C11 C12 C17 Hg2 2.6(14) . . . . ?
C12 C11 N1 C7 -177.9(11) . . . . ?
C12 C11 N1 Hg1 52.4(14) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C12 C13 C14 O4 180.0(12) . . . . ?
C12 C13 O3 C26 98.8(16) . . . . ?
C13 C12 C17 C16 1.6(17) . . . . ?
C13 C12 C17 Hg2 -178.6(9) . . . . ?
C13 C14 C15 C16 0.9(19) . . . . ?
C13 C14 O4 C30 -174.1(12) . . . . ?
C14 C13 O3 C26 -80.4(17) . . . . ?
C14 C15 C16 C17 -1.6(19) . . . . ?
C15 C14 O4 C30 5(2) . . . . ?
C15 C16 C17 C12 0.4(18) . . . . ?
C15 C16 C17 Hg2 -179.4(9) . . . . ?
C17 C12 C13 C14 -2.4(19) . . . . ?
C17 C12 C13 O3 178.4(11) . . . . ?
C18 C19 C20 C21 179(3) . . . . ?
C18 C19A C20A C21A -178(3) . . . . ?
C19 C18 O1 C4 -168.0(15) . . . . ?
C19A C18 O1 C4 172.3(19) . . . . ?
C22 C23 C24 C25 -65(2) . . . . ?
C23 C22 O2 C5 172.7(13) . . . . ?
C26 C27 C28 C29 170(6) . . . . ?
C26 C27A C28A C29A -73(13) . . . . ?
C27 C26 O3 C13 173(2) . . . . ?
C27A C26 O3 C13 164(3) . . . . ?
C30 C31 C32 C33 171.7(16) . . . . ?
C31 C30 O4 C14 167.6(13) . . . . ?
Hg1 C1 C2 C3 -168.4(10) . . . . ?
Hg1 C1 C6 C5 169.7(9) . . . . ?
Hg1 C1 C6 C7 -7.5(14) . . . . ?
N1 C7 C8 C9 -1(2) . . . . ?
N1 C11 C12 C13 -139.6(13) . . . . ?
N1 C11 C12 C17 39.1(16) . . . . ?
O1 C4 C5 C6 -177.3(10) . . . . ?
O1 C4 C5 O2 2.5(17) . . . . ?
O1 C18 C19 C20 -67(3) . . . . ?
O1 C18 C19A C20A -169(2) . . . . ?
O2 C5 C6 C1 179.4(10) . . . . ?
O2 C5 C6 C7 -3.5(17) . . . . ?
O2 C22 C23 C24 -65.7(17) . . . . ?
O3 C13 C14 C15 -179.7(12) . . . . ?
O3 C13 C14 O4 -0.9(19) . . . . ?
O3 C26 C27 C28 -72(5) . . . . ?
O3 C26 C27A C28A -65(9) . . . . ?
O4 C14 C15 C16 -177.8(13) . . . . ?
O4 C30 C31 C32 -69.8(18) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C34 C39 C40 C41 134.4(13) . . . . ?
C34 C39 C40 N2 -39.1(15) . . . . ?
C35 C34 C39 C38 2.3(18) . . . . ?
C35 C34 C39 C40 -176.4(11) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C35 C36 C37 O5 179.5(14) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C36 C37 C38 O6 -179.9(12) . . . . ?
C36 C37 O5 C51 -4(3) . . . . ?
C36 C37 O5 C51A -1(3) . . . . ?
C37 C38 C39 C34 -1.8(18) . . . . ?
C37 C38 C39 C40 177.0(11) . . . . ?
C37 C38 O6 C55 71.4(15) . . . . ?
C38 C37 O5 C51 174(2) . . . . ?
C38 C37 O5 C51A 177(2) . . . . ?
C38 C39 C40 C41 -44.3(17) . . . . ?
C38 C39 C40 N2 142.2(11) . . . . ?
C39 C34 C35 C36 -1(2) . . . . ?
C39 C38 O6 C55 -108.2(15) . . . . ?
C39 C40 C41 C42 -174.6(11) . . . . ?
C39 C40 N2 C44 174.5(10) . . . . ?
C40 C41 C42 C43 0.4(19) . . . . ?
C41 C40 N2 C44 0.7(17) . . . . ?
C41 C42 C43 C44 1.5(18) . . . . ?
C42 C43 C44 C45 178.7(12) . . . . ?
C42 C43 C44 N2 -2.3(18) . . . . ?
C43 C44 C45 C46 -42.3(18) . . . . ?
C43 C44 C45 C50 141.2(13) . . . . ?
C43 C44 N2 C40 1.2(17) . . . . ?
C44 C45 C46 C47 -175.8(11) . . . . ?
C44 C45 C46 O7 2.9(18) . . . . ?
C44 C45 C50 C49 177.9(11) . . . . ?
C44 C45 C50 Hg4 1.9(15) . . . . ?
C45 C44 N2 C40 -179.7(10) . . . . ?
C45 C46 C47 C48 -2.3(19) . . . . ?
C45 C46 C47 O8 172.1(15) . . . . ?
C45 C46 C47 O8A -172(3) . . . . ?
C45 C46 O7 C59 -96.6(14) . . . . ?
C46 C45 C50 C49 1.4(18) . . . . ?
C46 C45 C50 Hg4 -174.6(9) . . . . ?
C46 C47 C48 C49 1.8(18) . . . . ?
C46 C47 O8 C63 -173(2) . . . . ?
C46 C47 O8A C63A -168(3) . . . . ?
C47 C46 O7 C59 82.1(13) . . . . ?
C47 C48 C49 C50 0.2(19) . . . . ?
C48 C47 O8 C63 1(3) . . . . ?
C48 C47 O8A C63A 22(5) . . . . ?
C48 C49 C50 C45 -1.9(19) . . . . ?
C48 C49 C50 Hg4 174.1(9) . . . . ?
C50 C45 C46 C47 0.7(19) . . . . ?
C50 C45 C46 O7 179.4(10) . . . . ?
C51 C52 C53 C54 -176(4) . . . . ?
C51A C52A C53A C54A -78(6) . . . . ?
C52 C51 O5 C37 -168.4(17) . . . . ?
C52A C51A O5 C37 178(3) . . . . ?
C55 C56 C57 C58 -58.9(19) . . . . ?
C56 C55 O6 C38 166.2(13) . . . . ?
C59 C60 C61 C62 78(2) . . . . ?
C59 C60A C61A C62A -170(3) . . . . ?
C60 C59 O7 C46 173.5(12) . . . . ?
C60A C59 O7 C46 -150.6(19) . . . . ?
C63 C64 C65 C66 177(2) . . . . ?
C63A C64A C65A C66A -171(4) . . . . ?
C64 C63 O8 C47 167(2) . . . . ?
C64A C63A O8A C47 174(3) . . . . ?
Hg3 C34 C35 C36 180.0(11) . . . . ?
Hg3 C34 C39 C38 -178.6(9) . . . . ?
Hg3 C34 C39 C40 2.7(15) . . . . ?
N2 C40 C41 C42 -1.5(18) . . . . ?
N2 C44 C45 C46 138.6(12) . . . . ?
N2 C44 C45 C50 -37.8(16) . . . . ?
O5 C37 C38 C39 -178.4(12) . . . . ?
O5 C37 C38 O6 2.0(18) . . . . ?
O5 C51 C52 C53 69(5) . . . . ?
O5 C51A C52A C53A 62(5) . . . . ?
O6 C38 C39 C34 177.9(10) . . . . ?
O6 C38 C39 C40 -3.4(17) . . . . ?
O6 C55 C56 C57 -62.3(19) . . . . ?
O7 C46 C47 C48 179.0(10) . . . . ?
O7 C46 C47 O8 -6.6(18) . . . . ?
O7 C46 C47 O8A 9(3) . . . . ?
O7 C59 C60 C61 76.4(19) . . . . ?
O7 C59 C60A C61A 171(3) . . . . ?
O8 C47 C48 C49 -171.7(16) . . . . ?
O8 C63 C64 C65 61(3) . . . . ?
O8A C47 C48 C49 172(3) . . . . ?
O8A C63A C64A C65A -66(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0013 0.9994 -0.0015 -0.0805 0.0027 0.0219
0.0013 -0.9994 0.0015 0.0805 -0.0027 -0.0219
-1.0001 0.0000 1.9979 0.0150 -0.1208 0.0723
2.0002 1.0088 2.0007 -0.0209 0.1964 0.2146
-2.0002 -1.0088 -2.0007 0.0209 -0.1964 -0.2146
2.0008 0.0047 -0.9968 0.0148 0.2176 0.0240
-0.0002 -0.0016 -0.9997 -0.0149 0.0080 -0.0562
0.0002 0.0016 0.9997 0.0149 -0.0080 0.0562
1.0034 -1.9940 1.0040 0.1908 0.0913 0.0525
-0.9968 -1.9940 4.9997 0.2208 -0.1502 0.1972
1.0005 0.0011 0.0017 0.0150 0.1048 0.0401
