#------------------------------------------------------------------------------
#$Date: 2024-03-04 02:16:39 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132792.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_7132792
loop_
_publ_author_name
'Onn, Chee S.'
'Hill, Anthony F.'
'Ward, Jas S.'
_publ_section_title
;
 Spodium bonding in bis(alkynyl)mecurials.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2552
_journal_page_last               2555
_journal_paper_doi               10.1039/d3cc06027f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H52 B2 Hg N14 O4 Se2 W2'
_chemical_formula_sum            'C52 H52 B2 Hg N14 O4 Se2 W2'
_chemical_formula_weight         1684.90
_chemical_name_common            'Thesis - Compound 4.6a - CO16'
_chemical_name_systematic        CO16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                117.984(6)
_cell_angle_beta                 91.487(5)
_cell_angle_gamma                103.840(5)
_cell_formula_units_Z            4
_cell_length_a                   13.7335(9)
_cell_length_b                   21.8752(11)
_cell_length_c                   22.6730(13)
_cell_measurement_reflns_used    5953
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.5630
_cell_measurement_theta_min      3.7520
_cell_volume                     5764.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  18.00   1.00   20.00    --  -36.03  57.00 -90.00   71
  2  ω   -100.00 -17.00   1.00   20.00    --  -36.03 -38.00  30.00   83
  3  ω    -91.00  28.00   1.00   20.00    --  -36.03   0.00-120.00  119
  4  ω     27.00  87.00   1.00   20.00    --   36.03-125.00-150.00   60
  5  ω     27.00  88.00   1.00   20.00    --   36.03-125.00  30.00   61
  6  ω    109.00 172.00   1.00   80.00    --  105.15  45.00 -90.00   63
  7  ω     35.00  85.00   1.00   80.00    --  105.15 -30.00 120.00   50
  8  ω    110.00 173.00   1.00   80.00    --  105.15  77.00   0.00   63
  9  ω     36.00 127.00   1.00   80.00    --  105.15 -30.00  30.00   91
 10  ω     35.00 127.00   1.00   80.00    --  105.15 -30.00 -60.00   92
 11  ω     50.00 109.00   1.00   80.00    --  105.15-111.00  30.00   59
 12  ω     96.00 127.00   1.00   80.00    --  105.15 -30.00 120.00   31
 13  ω     40.00 101.00   1.00   80.00    --  105.15 -95.00 -90.00   61
 14  ω     41.00  98.00   1.00   80.00    --  105.15 -95.00 -30.00   57
 15  ω     41.00 130.00   1.00   80.00    --  105.15 -77.00  30.00   89
 16  ω     44.00 106.00   1.00   80.00    --  105.15 -95.00-180.00   62
 17  ω     35.00 126.00   1.00   80.00    --  105.15 -30.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0916969000
_diffrn_orient_matrix_UB_12      -0.0115491000
_diffrn_orient_matrix_UB_13      0.0351423000
_diffrn_orient_matrix_UB_21      -0.0483278000
_diffrn_orient_matrix_UB_22      -0.0746677000
_diffrn_orient_matrix_UB_23      -0.0623759000
_diffrn_orient_matrix_UB_31      0.0543982000
_diffrn_orient_matrix_UB_32      -0.0348227000
_diffrn_orient_matrix_UB_33      0.0308610000
_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  0.0660
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34266
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.968
_diffrn_reflns_theta_min         3.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.058
_refine_diff_density_max         3.433
_refine_diff_density_min         -2.660
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         21405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0704
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13065
_reflns_number_total             21405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06027f2.cif
_cod_data_source_block           co16_co_wsehg_phen_scale
_cod_database_code               7132792
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H52 B2 Hg N14 O4 Se2 W2'
_chemical_oxdiff_usercomment     'THF pentane vap diff'
_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.
;
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B2A(H2A), B1(H1), B1A(H1A), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C45A(H45A), C30(H30), C25(H25), C40A(H40A), C13(H13), C45(H45), C50(H50),
 C40(H40), C50A(H50A), C17A(H17A), C17(H17), C13A(H13A), C22A(H22A), C21(H21),
 C35A(H35A), C11A(H11A), C11(H11), C12(H12), C22(H22), C12A(H12A), C35(H35),
 C19A(H19A), C30A(H30A), C18A(H18A), C21A(H21A), C25A(H25A), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C47A(H47A,H47B,H47C), C32(H32D,H32E,H32F), C28(H28D,H28E,H28F), C43A(H43A,
 H43B,H43C), C48(H48D,H48E,H48F), C42(H42D,H42E,H42F), C37(H37D,H37E,H37F),
 C48A(H48A,H48B,H48C), C23(H23D,H23E,H23F), C33(H33D,H33E,H33F), C27(H27D,H27E,
 H27F), C43(H43D,H43E,H43F), C33A(H33A,H33B,H33C), C42A(H42A,H42B,H42C),
 C38(H38D,H38E,H38F), C52A(H52A,H52B,H52C), C52(H52D,H52E,H52F), C28A(H28A,H28B,
 H28C), C38A(H38A,H38B,H38C), C37A(H37A,H37B,H37C), C47(H47D,H47E,H47F),
 C23A(H23A,H23B,H23C), C32A(H32A,H32B,H32C), C27A(H27A,H27B,H27C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated for the pentane solvent which was
highly volatile and 27 electrons were found in a volume of 
147 A³ in 2 voids per unit cell. This is consistent with the 
presence of 0.167[C5H12] per Asymmetric Unit which account for 
28 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL CO_WSeHg_phen_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.733478  21.875157  22.673035 117.9841  91.4867 103.8400
ZERR    4.00   0.000856   0.001149   0.001304   0.0056   0.0049   0.0049
LATT  1
SFAC C H B N O Se W Hg
UNIT 208.00 208.00 8.00 56.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.612
_oxdiff_exptl_absorpt_empirical_full_min 0.537
loop_
_space_group_symop_operation_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_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
W2A W 0.29678(5) 0.09664(3) 0.09830(3) 0.03818(15) Uani 1 1 d . . . . .
Hg1 Hg 0.65755(6) 0.51084(4) 0.47020(3) 0.05743(19) Uani 1 1 d . . . . .
W1 W 0.86339(5) 0.21529(3) 0.38594(3) 0.04238(16) Uani 1 1 d . . . . .
W2 W 0.62992(6) 0.79856(4) 0.39688(4) 0.04825(18) Uani 1 1 d . . . . .
Hg1A Hg 0.33479(7) 0.39483(4) 0.03036(4) 0.0616(2) Uani 1 1 d . . . . .
W1A W 0.15293(6) 0.69931(4) 0.09227(4) 0.05303(19) Uani 1 1 d . . . . .
Se2 Se 0.52593(16) 0.71893(10) 0.50018(9) 0.0573(4) Uani 1 1 d . . . . .
Se1 Se 0.77922(15) 0.34510(10) 0.53285(9) 0.0564(4) Uani 1 1 d . . . . .
Se2A Se 0.30543(19) 0.13645(10) -0.04154(10) 0.0695(6) Uani 1 1 d . . . . .
Se1A Se 0.2513(3) 0.56432(17) -0.03949(13) 0.1119(11) Uani 1 1 d . . . . .
N10A N 0.4433(8) 0.1949(5) 0.2377(5) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.7228(8) 0.1306(6) 0.3206(6) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.7145(9) 0.0976(6) 0.2506(6) 0.039(3) Uani 1 1 d . . . . .
O3A O 0.0933(8) -0.0197(6) 0.0090(6) 0.060(3) Uani 1 1 d . . . . .
N9A N 0.4375(8) 0.1695(6) 0.1677(6) 0.043(3) Uani 1 1 d . . . . .
N9 N 0.5309(9) 0.7331(6) 0.2975(7) 0.046(3) Uani 1 1 d . . . . .
N11A N 0.2288(9) 0.1723(6) 0.1768(6) 0.045(3) Uani 1 1 d . . . . .
N13 N 0.5617(10) 0.4273(6) 0.3415(7) 0.048(3) Uani 1 1 d . . . . .
N7A N 0.2891(8) 0.0465(6) 0.1661(6) 0.042(3) Uani 1 1 d . . . . .
N8A N 0.3136(9) 0.0919(6) 0.2359(6) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.9320(8) 0.1304(6) 0.3131(5) 0.038(3) Uani 1 1 d . . . . .
N14 N 0.7661(11) 0.4997(6) 0.3711(7) 0.058(4) Uani 1 1 d . . . . .
N12A N 0.2608(9) 0.1967(6) 0.2442(6) 0.043(3) Uani 1 1 d . . . . .
O2 O 1.0721(9) 0.3265(7) 0.4693(7) 0.082(4) Uani 1 1 d . . . . .
C16 C 0.7184(14) 0.4583(8) 0.3039(8) 0.052(4) Uani 1 1 d . . . . .
N11 N 0.7394(9) 0.7476(7) 0.3389(6) 0.046(3) Uani 1 1 d . . . . .
N10 N 0.5689(10) 0.7253(6) 0.2397(5) 0.045(3) Uani 1 1 d . . . . .
N7 N 0.6805(11) 0.8744(7) 0.3553(7) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.8773(10) 0.1578(7) 0.4890(6) 0.070(3) Uani 1 1 d . . . . .
N8 N 0.6957(10) 0.8480(7) 0.2891(7) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.8656(9) 0.2451(6) 0.3055(7) 0.048(3) Uani 1 1 d . . . . .
N5A N 0.1355(9) 0.6781(6) 0.1782(7) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.6123(12) 0.4224(7) 0.2889(8) 0.045(3) Uani 1 1 d . . . . .
N12 N 0.7501(9) 0.7402(7) 0.2761(7) 0.047(3) Uani 1 1 d . . . . .
N6 N 0.8386(9) 0.1929(7) 0.2379(6) 0.047(3) Uani 1 1 d . . . . .
N14A N 0.2328(11) 0.4130(6) 0.1317(7) 0.052(3) Uani 1 1 d . . . . .
N13A N 0.4347(10) 0.4813(7) 0.1540(9) 0.066(4) Uani 1 1 d . . . . .
C41 C 0.7222(12) 0.9016(8) 0.2755(9) 0.051(4) Uani 1 1 d . . . . .
N1A N 0.0812(9) 0.7892(6) 0.1524(7) 0.051(3) Uani 1 1 d . . . . .
C44A C 0.5310(11) 0.1965(7) 0.1587(8) 0.048(4) Uani 1 1 d . . . . .
C29 C 0.6327(12) 0.1074(8) 0.3339(8) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.8994(9) 0.0968(6) 0.2448(6) 0.046(3) Uani 1 1 d . . . . .
N6A N 0.1517(9) 0.7338(7) 0.2435(7) 0.053(3) Uani 1 1 d . . . . .
O0AA O 0.3915(10) -0.0212(7) -0.0024(6) 0.078(4) Uani 1 1 d . . . . .
C45A C 0.5979(12) 0.2357(8) 0.2195(9) 0.054(4) Uani 1 1 d . . . . .
H45A H 0.666731 0.258920 0.226445 0.065 Uiso 1 1 calc R U . . .
N2A N 0.1107(10) 0.8292(7) 0.2231(8) 0.058(4) Uani 1 1 d . . . . .
C46 C 0.4943(12) 0.6808(9) 0.1856(8) 0.051(4) Uani 1 1 d . . . . .
N4A N 0.2909(10) 0.8200(7) 0.2271(8) 0.058(4) Uani 1 1 d . . . . .
C31 C 0.6201(11) 0.0564(8) 0.2240(8) 0.048(4) Uani 1 1 d . . . . .
N3A N 0.2899(9) 0.7851(8) 0.1607(9) 0.063(4) Uani 1 1 d . . . . .
C9A C 0.1660(13) 0.0239(9) 0.0431(8) 0.052(4) Uani 1 1 d . . . . .
O1A O 0.1586(14) 0.7267(8) -0.0313(8) 0.104(5) Uani 1 1 d . . . . .
C44 C 0.4344(13) 0.6950(9) 0.2785(9) 0.054(4) Uani 1 1 d . . . . .
C47A C 0.5736(13) 0.2658(8) 0.3414(8) 0.055(4) Uani 1 1 d . . . . .
H47A H 0.539007 0.301400 0.365658 0.083 Uiso 1 1 calc R U . . .
H47B H 0.645531 0.288400 0.351923 0.083 Uiso 1 1 calc R U . . .
H47C H 0.558019 0.229104 0.354448 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5678(12) 0.0599(8) 0.2747(8) 0.051(4) Uani 1 1 d . . . . .
H30 H 0.500588 0.034687 0.270096 0.061 Uiso 1 1 calc R U . . .
O2A O -0.0647(12) 0.5943(8) 0.0145(9) 0.111(6) Uani 1 1 d . . . . .
C25 C 1.0359(12) 0.0642(8) 0.2583(8) 0.052(4) Uani 1 1 d . . . . .
H25 H 1.089723 0.043942 0.249977 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8074(11) 0.7181(8) 0.3515(8) 0.048(4) Uani 1 1 d . . . . .
C49A C 0.1565(11) 0.2020(7) 0.1738(8) 0.050(4) Uani 1 1 d . . . . .
C8 C 0.9953(14) 0.2847(9) 0.4374(9) 0.060(4) Uani 1 1 d . . . . .
C36 C 0.8473(12) 0.2248(10) 0.1993(10) 0.056(4) Uani 1 1 d . . . . .
C32 C 0.5812(12) 0.0153(10) 0.1481(8) 0.068(5) Uani 1 1 d . . . . .
H32D H 0.591213 0.048624 0.130990 0.102 Uiso 1 1 calc R U . . .
H32E H 0.510044 -0.009104 0.139950 0.102 Uiso 1 1 calc R U . . .
H32F H 0.617686 -0.019456 0.125679 0.102 Uiso 1 1 calc R U . . .
C40A C 0.2772(11) -0.0199(8) 0.2191(8) 0.050(4) Uani 1 1 d . . . . .
H40A H 0.268022 -0.058860 0.226945 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7384(12) 0.4041(8) 0.5061(7) 0.048(4) Uani 1 1 d . . . . .
C13 C 0.4605(15) 0.3491(8) 0.2070(9) 0.063(5) Uani 1 1 d . . . . .
H13 H 0.426374 0.322204 0.162658 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6142(11) 0.1307(9) 0.4050(8) 0.051(4) Uani 1 1 d . . . . .
H28D H 0.669252 0.128379 0.430111 0.077 Uiso 1 1 calc R U . . .
H28E H 0.551727 0.099304 0.404764 0.077 Uiso 1 1 calc R U . . .
H28F H 0.609677 0.179364 0.425800 0.077 Uiso 1 1 calc R U . . .
C24 C 1.0130(11) 0.1099(8) 0.3220(8) 0.049(4) Uani 1 1 d . . . . .
C14 C 0.5663(14) 0.3841(7) 0.2201(8) 0.058(4) Uani 1 1 d . . . . .
C43A C 0.5513(11) 0.1837(8) 0.0903(8) 0.056(4) Uani 1 1 d . . . . .
H43A H 0.536472 0.132705 0.060015 0.084 Uiso 1 1 calc R U . . .
H43B H 0.621472 0.206722 0.093038 0.084 Uiso 1 1 calc R U . . .
H43C H 0.509125 0.203330 0.073720 0.084 Uiso 1 1 calc R U . . .
C39A C 0.2645(13) -0.0225(9) 0.1555(10) 0.058(4) Uani 1 1 d . . . . .
C15A C 0.3879(15) 0.4883(9) 0.2072(10) 0.063(5) Uani 1 1 d . . . . .
C46A C 0.5397(12) 0.2326(8) 0.2675(9) 0.052(4) Uani 1 1 d . . . . .
O3 O 0.7847(13) 0.9063(8) 0.5297(7) 0.095(5) Uani 1 1 d . . . . .
C48 C 0.8206(14) 0.7160(10) 0.4158(9) 0.068(5) Uani 1 1 d . . . . .
H48D H 0.850462 0.764082 0.452467 0.102 Uiso 1 1 calc R U . . .
H48E H 0.864241 0.686495 0.412347 0.102 Uiso 1 1 calc R U . . .
H48F H 0.755595 0.696017 0.424062 0.102 Uiso 1 1 calc R U . . .
O4 O 0.4737(14) 0.8833(9) 0.4693(8) 0.110(6) Uani 1 1 d . . . . .
C10A C 0.3597(10) 0.0236(8) 0.0360(8) 0.048(4) Uani 1 1 d . . . . .
C42 C 0.7391(13) 0.8902(11) 0.2078(10) 0.069(5) Uani 1 1 d . . . . .
H42D H 0.780779 0.858167 0.190091 0.103 Uiso 1 1 calc R U . . .
H42E H 0.772517 0.935696 0.210769 0.103 Uiso 1 1 calc R U . . .
H42F H 0.674922 0.869425 0.178359 0.103 Uiso 1 1 calc R U . . .
C2A C 0.3013(12) 0.1259(7) 0.0367(8) 0.048(4) Uani 1 1 d . . . . .
C16A C 0.2840(15) 0.4525(9) 0.1955(8) 0.057(4) Uani 1 1 d . . . . .
C45 C 0.4087(12) 0.6602(10) 0.2079(11) 0.065(5) Uani 1 1 d . . . . .
H45 H 0.346031 0.629485 0.181833 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8597(12) 0.6906(9) 0.2968(10) 0.061(5) Uani 1 1 d . . . . .
H50 H 0.909381 0.667106 0.292586 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7269(13) 0.9651(9) 0.3334(10) 0.062(5) Uani 1 1 d . . . . .
H40 H 0.744172 1.011099 0.337980 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5852(13) 0.7491(8) 0.4397(8) 0.055(4) Uani 1 1 d . . . . .
C41A C 0.3059(12) 0.0522(9) 0.2665(8) 0.051(4) Uani 1 1 d . . . . .
C50A C 0.1396(13) 0.2435(8) 0.2402(10) 0.065(5) Uani 1 1 d . . . . .
H50A H 0.090662 0.268262 0.252686 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5802(11) 0.6449(7) 0.4869(7) 0.040(3) Uani 1 1 d . . . . .
C17A C 0.1330(14) 0.3805(10) 0.1177(10) 0.069(5) Uani 1 1 d . . . . .
H17A H 0.099316 0.357206 0.073372 0.083 Uiso 1 1 calc R U . . .
C7A C 0.1572(18) 0.7213(10) 0.0185(10) 0.074(6) Uani 1 1 d . . . . .
C34A C 0.1076(12) 0.6171(8) 0.1805(9) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.8145(12) 0.2809(10) 0.4515(9) 0.057(4) Uani 1 1 d . . . . .
C17 C 0.8625(13) 0.5334(9) 0.3836(10) 0.067(5) Uani 1 1 d . . . . .
H17 H 0.893032 0.561081 0.428797 0.081 Uiso 1 1 calc R U . . .
C36A C 0.1314(11) 0.7072(8) 0.2857(9) 0.049(4) Uani 1 1 d . . . . .
C37 C 0.8236(13) 0.1819(12) 0.1236(10) 0.078(6) Uani 1 1 d . . . . .
H37D H 0.863351 0.148383 0.107232 0.117 Uiso 1 1 calc R U . . .
H37E H 0.839456 0.213991 0.105156 0.117 Uiso 1 1 calc R U . . .
H37F H 0.752657 0.155935 0.109948 0.117 Uiso 1 1 calc R U . . .
C13A C 0.5365(15) 0.5653(9) 0.2894(11) 0.084(7) Uani 1 1 d . . . . .
H13A H 0.570129 0.593158 0.333785 0.101 Uiso 1 1 calc R U . . .
C22A C 0.3814(16) 0.5297(9) 0.3285(9) 0.069(5) Uani 1 1 d . . . . .
H22A H 0.414952 0.555353 0.372926 0.083 Uiso 1 1 calc R U . . .
C48A C 0.1060(13) 0.1887(9) 0.1078(9) 0.066(5) Uani 1 1 d . . . . .
H48A H 0.151860 0.215041 0.090853 0.099 Uiso 1 1 calc R U . . .
H48B H 0.045794 0.204575 0.114489 0.099 Uiso 1 1 calc R U . . .
H48C H 0.088085 0.138058 0.075736 0.099 Uiso 1 1 calc R U . . .
C20A C 0.2279(15) 0.4551(8) 0.2500(9) 0.063(5) Uani 1 1 d . . . . .
C21 C 0.7254(17) 0.4141(11) 0.1855(11) 0.075(6) Uani 1 1 d . . . . .
H21 H 0.762220 0.411201 0.150865 0.091 Uiso 1 1 calc R U . . .
C35A C 0.1016(12) 0.6340(10) 0.2480(9) 0.061(4) Uani 1 1 d . . . . .
H35A H 0.081172 0.601433 0.263836 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9600(10) 0.0560(8) 0.2102(8) 0.044(3) Uani 1 1 d . . . . .
C51 C 0.8205(11) 0.7064(8) 0.2505(9) 0.053(4) Uani 1 1 d . . . . .
C11A C 0.5326(15) 0.5170(9) 0.1675(11) 0.076(6) Uani 1 1 d . . . . .
H11A H 0.565815 0.512746 0.131117 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7080(13) 0.4409(9) 0.4893(8) 0.054(4) Uani 1 1 d . . . . .
C34 C 0.8898(12) 0.3081(9) 0.3070(10) 0.058(4) Uani 1 1 d . . . . .
C20 C 0.7784(14) 0.4558(9) 0.2538(9) 0.057(4) Uani 1 1 d . . . . .
C39 C 0.7015(14) 0.9480(8) 0.3830(9) 0.058(4) Uani 1 1 d . . . . .
C7 C 0.8714(14) 0.1776(9) 0.4494(7) 0.058(4) Uani 1 1 d . . . . .
C23 C 1.0683(12) 0.1326(9) 0.3900(8) 0.060(4) Uani 1 1 d . . . . .
H23D H 1.084605 0.184153 0.417492 0.091 Uiso 1 1 calc R U . . .
H23E H 1.129738 0.118308 0.384721 0.091 Uiso 1 1 calc R U . . .
H23F H 1.025904 0.110037 0.411443 0.091 Uiso 1 1 calc R U . . .
C5A C 0.3261(14) 0.2355(8) -0.0031(8) 0.056(4) Uani 1 1 d . . . . .
C14A C 0.4361(16) 0.5281(10) 0.2763(10) 0.075(6) Uani 1 1 d . . . . .
C33 C 0.9204(15) 0.3785(9) 0.3739(11) 0.081(6) Uani 1 1 d . . . . .
H33D H 0.875997 0.375014 0.404901 0.122 Uiso 1 1 calc R U . . .
H33E H 0.915297 0.417468 0.366460 0.122 Uiso 1 1 calc R U . . .
H33F H 0.989128 0.387548 0.392587 0.122 Uiso 1 1 calc R U . . .
C11 C 0.4629(13) 0.3922(9) 0.3232(9) 0.059(4) Uani 1 1 d . . . . .
H11 H 0.426213 0.392972 0.357331 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4101(13) 0.3545(8) 0.2573(11) 0.066(5) Uani 1 1 d . . . . .
H12 H 0.340239 0.333373 0.248842 0.080 Uiso 1 1 calc R U . . .
B2A B 0.3497(12) 0.1746(8) 0.2646(9) 0.041(4) Uani 1 1 d . . . . .
H2A H 0.365133 0.198542 0.314056 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9522(13) 0.0180(10) 0.1373(9) 0.070(5) Uani 1 1 d . . . . .
H27D H 0.898515 -0.026456 0.118722 0.105 Uiso 1 1 calc R U . . .
H27E H 1.015233 0.007659 0.125470 0.105 Uiso 1 1 calc R U . . .
H27F H 0.937609 0.047398 0.119465 0.105 Uiso 1 1 calc R U . . .
C51A C 0.2065(12) 0.2407(9) 0.2818(9) 0.057(4) Uani 1 1 d . . . . .
C43 C 0.3680(13) 0.6907(11) 0.3282(10) 0.068(5) Uani 1 1 d . . . . .
H43D H 0.405947 0.687998 0.362612 0.101 Uiso 1 1 calc R U . . .
H43E H 0.310777 0.648505 0.305395 0.101 Uiso 1 1 calc R U . . .
H43F H 0.344472 0.732986 0.348646 0.101 Uiso 1 1 calc R U . . .
C9 C 0.7236(16) 0.8633(10) 0.4790(10) 0.068(5) Uani 1 1 d . . . . .
C24A C 0.0136(12) 0.8178(10) 0.1380(12) 0.074(6) Uani 1 1 d . . . . .
C33A C 0.0828(15) 0.5435(9) 0.1201(10) 0.074(6) Uani 1 1 d . . . . .
H33A H 0.017636 0.532727 0.095252 0.111 Uiso 1 1 calc R U . . .
H33B H 0.081154 0.508521 0.134530 0.111 Uiso 1 1 calc R U . . .
H33C H 0.133704 0.541946 0.091554 0.111 Uiso 1 1 calc R U . . .
C22 C 0.6259(18) 0.3791(10) 0.1687(9) 0.073(6) Uani 1 1 d . . . . .
H22 H 0.595972 0.351680 0.123409 0.087 Uiso 1 1 calc R U . . .
C4A C 0.3168(15) 0.4739(9) 0.0105(8) 0.064(5) Uani 1 1 d . . . . .
C10 C 0.5309(18) 0.8510(12) 0.4430(11) 0.080(6) Uani 1 1 d . . . . .
C12A C 0.5909(14) 0.5617(9) 0.2343(10) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.659122 0.586732 0.241780 0.081 Uiso 1 1 calc R U . . .
C6 C 0.6057(14) 0.5929(8) 0.4766(7) 0.058(4) Uani 1 1 d . . . . .
C42A C 0.3284(15) 0.0839(11) 0.3422(10) 0.074(5) Uani 1 1 d . . . . .
H42A H 0.400573 0.102771 0.356879 0.111 Uiso 1 1 calc R U . . .
H42B H 0.301885 0.047007 0.353947 0.111 Uiso 1 1 calc R U . . .
H42C H 0.297133 0.122082 0.363858 0.111 Uiso 1 1 calc R U . . .
C35 C 0.8786(11) 0.2966(10) 0.2415(10) 0.059(5) Uani 1 1 d . . . . .
H35 H 0.890597 0.332147 0.228856 0.071 Uiso 1 1 calc R U . . .
C19A C 0.1271(15) 0.4184(10) 0.2339(10) 0.070(5) Uani 1 1 d . . . . .
H19A H 0.090367 0.418518 0.267801 0.084 Uiso 1 1 calc R U . . .
C38 C 0.6914(19) 0.9964(10) 0.4540(9) 0.084(7) Uani 1 1 d . . . . .
H38D H 0.624749 1.003035 0.455237 0.126 Uiso 1 1 calc R U . . .
H38E H 0.741466 1.042323 0.471289 0.126 Uiso 1 1 calc R U . . .
H38F H 0.701546 0.975029 0.481409 0.126 Uiso 1 1 calc R U . . .
C6A C 0.3405(16) 0.2946(11) 0.0131(10) 0.072(5) Uani 1 1 d . . . . .
C52A C 0.2242(15) 0.2757(10) 0.3570(9) 0.073(5) Uani 1 1 d . . . . .
H52A H 0.203009 0.239586 0.370462 0.110 Uiso 1 1 calc R U . . .
H52B H 0.185713 0.309962 0.375254 0.110 Uiso 1 1 calc R U . . .
H52C H 0.295152 0.300104 0.373860 0.110 Uiso 1 1 calc R U . . .
C52 C 0.8483(14) 0.6898(10) 0.1822(10) 0.070(5) Uani 1 1 d . . . . .
H52D H 0.793659 0.652284 0.147667 0.105 Uiso 1 1 calc R U . . .
H52E H 0.908676 0.674197 0.177349 0.105 Uiso 1 1 calc R U . . .
H52F H 0.860418 0.732462 0.177742 0.105 Uiso 1 1 calc R U . . .
C8A C 0.0169(17) 0.6322(10) 0.0442(9) 0.071(5) Uani 1 1 d . . . . .
C28A C 0.4078(15) 0.7813(15) 0.0795(15) 0.111(10) Uani 1 1 d . . . . .
H28A H 0.378629 0.729895 0.054044 0.166 Uiso 1 1 calc R U . . .
H28B H 0.480164 0.792733 0.081065 0.166 Uiso 1 1 calc R U . . .
H28C H 0.379905 0.803725 0.058317 0.166 Uiso 1 1 calc R U . . .
B1 B 0.8087(12) 0.1110(9) 0.2168(8) 0.042(4) Uani 1 1 d . . . . .
H1 H 0.792255 0.080840 0.167481 0.050 Uiso 1 1 calc R U . . .
C30A C 0.4450(13) 0.8588(12) 0.2109(16) 0.102(10) Uani 1 1 d . . . . .
H30A H 0.513153 0.883621 0.217587 0.123 Uiso 1 1 calc R U . . .
C38A C 0.2350(14) -0.0879(9) 0.0886(10) 0.074(6) Uani 1 1 d . . . . .
H38A H 0.179736 -0.085987 0.063322 0.112 Uiso 1 1 calc R U . . .
H38B H 0.214110 -0.129781 0.094165 0.112 Uiso 1 1 calc R U . . .
H38C H 0.291878 -0.090583 0.064722 0.112 Uiso 1 1 calc R U . . .
C37A C 0.1371(14) 0.7539(11) 0.3592(9) 0.074(5) Uani 1 1 d . . . . .
H37A H 0.206473 0.781285 0.379309 0.112 Uiso 1 1 calc R U . . .
H37B H 0.112104 0.724457 0.379429 0.112 Uiso 1 1 calc R U . . .
H37C H 0.096555 0.786244 0.366679 0.112 Uiso 1 1 calc R U . . .
C31A C 0.3837(14) 0.8657(12) 0.2621(14) 0.085(8) Uani 1 1 d . . . . .
C18A C 0.0801(16) 0.3816(12) 0.1685(11) 0.075(5) Uani 1 1 d . . . . .
H18A H 0.011349 0.356858 0.158114 0.090 Uiso 1 1 calc R U . . .
C21A C 0.2810(17) 0.4946(10) 0.3154(9) 0.071(5) Uani 1 1 d . . . . .
H21A H 0.247024 0.497124 0.351081 0.085 Uiso 1 1 calc R U . . .
C47 C 0.5138(15) 0.6592(9) 0.1143(9) 0.074(6) Uani 1 1 d . . . . .
H47D H 0.551550 0.701111 0.112437 0.111 Uiso 1 1 calc R U . . .
H47E H 0.450195 0.638026 0.084280 0.111 Uiso 1 1 calc R U . . .
H47F H 0.552141 0.624718 0.100903 0.111 Uiso 1 1 calc R U . . .
C29A C 0.3844(14) 0.8084(12) 0.1494(15) 0.091(8) Uani 1 1 d . . . . .
B1A B 0.1917(14) 0.8135(10) 0.2580(11) 0.059(5) Uani 1 1 d . . . . .
H1A H 0.205441 0.847026 0.306860 0.071 Uiso 1 1 calc R U . . .
C25A C -0.0011(15) 0.8742(9) 0.1955(11) 0.082(7) Uani 1 1 d . . . . .
H25A H -0.043240 0.902910 0.198931 0.098 Uiso 1 1 calc R U . . .
B2 B 0.6798(12) 0.7680(9) 0.2463(9) 0.045(4) Uani 1 1 d . . . . .
H2 H 0.694254 0.757797 0.201014 0.054 Uiso 1 1 calc R U . . .
C3A C 0.2898(18) 0.5089(10) -0.0061(9) 0.073(6) Uani 1 1 d . . . . .
C23A C -0.0388(14) 0.7880(11) 0.0670(12) 0.092(8) Uani 1 1 d . . . . .
H23A H 0.008710 0.774973 0.036146 0.138 Uiso 1 1 calc R U . . .
H23B H -0.064119 0.823926 0.064153 0.138 Uiso 1 1 calc R U . . .
H23C H -0.094266 0.746033 0.055491 0.138 Uiso 1 1 calc R U . . .
C19 C 0.8796(15) 0.4924(10) 0.2700(11) 0.071(5) Uani 1 1 d . . . . .
H19 H 0.918020 0.490500 0.236348 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9227(14) 0.5316(11) 0.3362(14) 0.086(7) Uani 1 1 d . . . . .
H18 H 0.991430 0.556543 0.348849 0.104 Uiso 1 1 calc R U . . .
C26A C 0.0614(15) 0.8786(10) 0.2477(11) 0.074(6) Uani 1 1 d . . . . .
C1A C 0.2067(16) 0.6288(11) 0.0350(10) 0.072(5) Uani 1 1 d . . . . .
C32A C 0.4139(19) 0.9142(12) 0.3359(13) 0.129(13) Uani 1 1 d . . . . .
H32A H 0.366717 0.942185 0.352606 0.193 Uiso 1 1 calc R U . . .
H32B H 0.480863 0.945999 0.345130 0.193 Uiso 1 1 calc R U . . .
H32C H 0.413554 0.885943 0.357983 0.193 Uiso 1 1 calc R U . . .
C27A C 0.071(2) 0.9284(12) 0.3227(12) 0.122(11) Uani 1 1 d . . . . .
H27A H 0.045234 0.900527 0.344237 0.183 Uiso 1 1 calc R U . . .
H27B H 0.032102 0.961904 0.330031 0.183 Uiso 1 1 calc R U . . .
H27C H 0.140856 0.954525 0.341396 0.183 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
2 -6 14 0.0497
6 -12 2 0.0250
-6 12 -4 0.0288
9 -7 3 0.0302
-9 4 0 0.0313
3 10 -12 0.0424
0 -12 13 0.0405
2 2 11 0.0420
4 -13 2 0.0222
-5 -7 -2 0.0258
3 11 -1 0.0286
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
N9A W2A N11A 82.6(4) . . ?
N9A W2A N7A 83.0(4) . . ?
N11A W2A N7A 83.3(4) . . ?
C9A W2A N9A 172.1(6) . . ?
C9A W2A N11A 96.2(5) . . ?
C9A W2A N7A 89.1(5) . . ?
C10A W2A N9A 95.5(5) . . ?
C10A W2A N11A 172.4(6) . . ?
C10A W2A N7A 89.1(6) . . ?
C10A W2A C9A 84.6(6) . . ?
C2A W2A N9A 100.9(6) . . ?
C2A W2A N11A 102.5(6) . . ?
C2A W2A N7A 173.3(5) . . ?
C2A W2A C9A 87.0(6) . . ?
C2A W2A C10A 85.0(7) . . ?
N14 Hg1 N13 61.9(4) . . ?
C4 Hg1 N13 102.8(5) . . ?
C4 Hg1 N14 95.5(5) . . ?
C6 Hg1 N13 89.8(5) . . ?
C6 Hg1 N14 96.8(5) . . ?
C6 Hg1 C4 165.5(6) . . ?
N3 W1 N1 80.2(4) . . ?
N5 W1 N3 83.8(4) . . ?
N5 W1 N1 82.5(4) . . ?
C8 W1 N3 174.4(6) . . ?
C8 W1 N1 94.3(6) . . ?
C8 W1 N5 94.6(6) . . ?
C8 W1 C7 85.6(7) . . ?
C1 W1 N3 102.5(6) . . ?
C1 W1 N1 173.2(6) . . ?
C1 W1 N5 104.0(6) . . ?
C1 W1 C8 83.1(7) . . ?
C1 W1 C7 84.5(7) . . ?
C7 W1 N3 95.2(6) . . ?
C7 W1 N1 89.0(6) . . ?
C7 W1 N5 171.4(6) . . ?
N9 W2 N7 81.8(5) . . ?
N11 W2 N9 82.3(4) . . ?
N11 W2 N7 82.8(5) . . ?
C2 W2 N9 102.6(6) . . ?
C2 W2 N11 104.7(6) . . ?
C2 W2 N7 171.7(6) . . ?
C2 W2 C9 84.6(7) . . ?
C2 W2 C10 82.2(7) . . ?
C9 W2 N9 172.8(6) . . ?
C9 W2 N11 96.1(7) . . ?
C9 W2 N7 91.1(6) . . ?
C9 W2 C10 86.0(9) . . ?
C10 W2 N9 94.8(7) . . ?
C10 W2 N11 173.0(6) . . ?
C10 W2 N7 90.5(7) . . ?
N13A Hg1A N14A 62.2(5) . . ?
C4A Hg1A N14A 102.6(5) . . ?
C4A Hg1A N13A 96.7(5) . . ?
C4A Hg1A C6A 159.4(7) . . ?
C6A Hg1A N14A 92.2(5) . . ?
C6A Hg1A N13A 102.9(6) . . ?
N5A W1A N1A 83.8(5) . . ?
N5A W1A N3A 83.5(5) . . ?
N3A W1A N1A 80.3(5) . . ?
C7A W1A N5A 174.7(7) . . ?
C7A W1A N1A 91.5(7) . . ?
C7A W1A N3A 98.3(8) . . ?
C7A W1A C8A 86.1(9) . . ?
C8A W1A N5A 91.3(7) . . ?
C8A W1A N1A 90.2(6) . . ?
C8A W1A N3A 169.5(7) . . ?
C1A W1A N5A 103.1(6) . . ?
C1A W1A N1A 172.8(6) . . ?
C1A W1A N3A 102.3(8) . . ?
C1A W1A C7A 81.4(8) . . ?
C1A W1A C8A 87.7(9) . . ?
C5 Se2 C2 102.6(6) . . ?
C3 Se1 C1 100.1(7) . . ?
C5A Se2A C2A 100.6(7) . . ?
C1A Se1A C3A 101.1(8) . . ?
N9A N10A B2A 119.1(11) . . ?
C46A N10A N9A 108.5(12) . . ?
C46A N10A B2A 132.4(13) . . ?
N4 N3 W1 120.4(8) . . ?
C29 N3 W1 132.4(10) . . ?
C29 N3 N4 106.7(11) . . ?
N3 N4 B1 120.5(11) . . ?
C31 N4 N3 108.3(12) . . ?
C31 N4 B1 131.2(12) . . ?
N10A N9A W2A 120.7(8) . . ?
C44A N9A W2A 133.4(11) . . ?
C44A N9A N10A 105.8(11) . . ?
N10 N9 W2 120.5(9) . . ?
C44 N9 W2 132.8(12) . . ?
C44 N9 N10 106.7(13) . . ?
N12A N11A W2A 120.1(8) . . ?
C49A N11A W2A 132.6(11) . . ?
C49A N11A N12A 107.4(12) . . ?
C15 N13 Hg1 120.6(10) . . ?
C11 N13 Hg1 124.7(11) . . ?
C11 N13 C15 114.5(14) . . ?
N8A N7A W2A 118.7(8) . . ?
C39A N7A W2A 134.9(11) . . ?
C39A N7A N8A 106.5(13) . . ?
N7A N8A B2A 119.3(12) . . ?
C41A N8A N7A 109.4(12) . . ?
C41A N8A B2A 131.1(13) . . ?
N2 N1 W1 120.4(7) . . ?
C24 N1 W1 131.8(10) . . ?
C24 N1 N2 107.2(11) . . ?
C16 N14 Hg1 119.6(11) . . ?
C17 N14 Hg1 121.9(13) . . ?
C17 N14 C16 118.4(17) . . ?
N11A N12A B2A 119.7(11) . . ?
C51A N12A N11A 108.7(13) . . ?
C51A N12A B2A 131.5(14) . . ?
N14 C16 C15 119.5(14) . . ?
N14 C16 C20 117.3(16) . . ?
C20 C16 C15 123.1(16) . . ?
N12 N11 W2 122.1(9) . . ?
C49 N11 W2 132.8(11) . . ?
C49 N11 N12 105.1(12) . . ?
N9 N10 B2 118.8(12) . . ?
C46 N10 N9 109.0(13) . . ?
C46 N10 B2 132.2(13) . . ?
N8 N7 W2 120.2(9) . . ?
N8 N7 C39 106.6(13) . . ?
C39 N7 W2 133.2(12) . . ?
N7 N8 B2 118.3(12) . . ?
C41 N8 N7 109.6(13) . . ?
C41 N8 B2 132.0(15) . . ?
N6 N5 W1 121.2(9) . . ?
C34 N5 W1 132.6(13) . . ?
C34 N5 N6 106.3(14) . . ?
N6A N5A W1A 121.0(10) . . ?
C34A N5A W1A 131.7(11) . . ?
C34A N5A N6A 107.3(14) . . ?
N13 C15 C16 118.2(14) . . ?
N13 C15 C14 124.4(15) . . ?
C14 C15 C16 117.4(15) . . ?
N11 N12 B2 117.6(12) . . ?
C51 N12 N11 110.8(13) . . ?
C51 N12 B2 131.5(14) . . ?
N5 N6 B1 120.4(12) . . ?
C36 N6 N5 109.6(14) . . ?
C36 N6 B1 130.0(14) . . ?
C16A N14A Hg1A 118.8(11) . . ?
C17A N14A Hg1A 118.6(11) . . ?
C17A N14A C16A 122.5(16) . . ?
C15A N13A Hg1A 119.9(11) . . ?
C11A N13A Hg1A 123.1(15) . . ?
C11A N13A C15A 116.9(19) . . ?
N8 C41 C42 122.6(15) . . ?
N8 C41 C40 108.5(16) . . ?
C40 C41 C42 128.8(15) . . ?
N2A N1A W1A 118.2(9) . . ?
C24A N1A W1A 136.1(13) . . ?
C24A N1A N2A 105.7(14) . . ?
N9A C44A C45A 111.1(15) . . ?
N9A C44A C43A 120.5(13) . . ?
C45A C44A C43A 128.5(14) . . ?
N3 C29 C30 109.4(14) . . ?
N3 C29 C28 121.4(14) . . ?
C30 C29 C28 129.1(15) . . ?
N1 N2 B1 120.7(11) . . ?
C26 N2 N1 110.6(11) . . ?
C26 N2 B1 128.6(13) . . ?
N5A N6A B1A 119.5(15) . . ?
C36A N6A N5A 109.7(13) . . ?
C36A N6A B1A 130.7(15) . . ?
C44A C45A H45A 127.5 . . ?
C46A C45A C44A 105.0(14) . . ?
C46A C45A H45A 127.5 . . ?
N1A N2A B1A 120.4(14) . . ?
C26A N2A N1A 108.3(14) . . ?
C26A N2A B1A 131.3(17) . . ?
N10 C46 C47 121.6(15) . . ?
C45 C46 N10 108.6(16) . . ?
C45 C46 C47 129.8(16) . . ?
N3A N4A C31A 112.8(18) . . ?
N3A N4A B1A 121.5(13) . . ?
C31A N4A B1A 125.4(19) . . ?
N4 C31 C30 108.7(14) . . ?
N4 C31 C32 123.1(14) . . ?
C30 C31 C32 128.2(15) . . ?
N4A N3A W1A 120.4(10) . . ?
N4A N3A C29A 107.4(18) . . ?
C29A N3A W1A 131.9(18) . . ?
O3A C9A W2A 176.7(14) . . ?
N9 C44 C45 110.2(16) . . ?
N9 C44 C43 121.9(16) . . ?
C45 C44 C43 127.8(16) . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
C29 C30 H30 126.6 . . ?
C31 C30 C29 106.9(14) . . ?
C31 C30 H30 126.6 . . ?
C24 C25 H25 127.3 . . ?
C26 C25 H25 127.3 . . ?
C26 C25 C24 105.5(13) . . ?
N11 C49 C48 122.1(15) . . ?
N11 C49 C50 111.0(15) . . ?
C50 C49 C48 126.9(15) . . ?
N11A C49A C50A 108.0(16) . . ?
N11A C49A C48A 121.8(14) . . ?
C50A C49A C48A 130.2(15) . . ?
O2 C8 W1 178.1(17) . . ?
N6 C36 C37 121.9(17) . . ?
N6 C36 C35 107.1(17) . . ?
C35 C36 C37 131.0(16) . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C39A C40A H40A 127.2 . . ?
C41A C40A H40A 127.2 . . ?
C41A C40A C39A 105.5(14) . . ?
C4 C3 Se1 177.2(16) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(16) . . ?
C29 C28 H28D 109.5 . . ?
C29 C28 H28E 109.5 . . ?
C29 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
N1 C24 C25 109.7(14) . . ?
N1 C24 C23 123.6(14) . . ?
C25 C24 C23 126.8(14) . . ?
C15 C14 C13 115.8(17) . . ?
C15 C14 C22 120.4(18) . . ?
C22 C14 C13 123.8(17) . . ?
C44A C43A H43A 109.5 . . ?
C44A C43A H43B 109.5 . . ?
C44A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N7A C39A C40A 108.7(15) . . ?
N7A C39A C38A 124.8(17) . . ?
C40A C39A C38A 126.5(16) . . ?
N13A C15A C16A 118.9(16) . . ?
N13A C15A C14A 125.2(19) . . ?
C16A C15A C14A 116(2) . . ?
N10A C46A C45A 109.5(15) . . ?
N10A C46A C47A 122.9(15) . . ?
C45A C46A C47A 127.6(15) . . ?
C49 C48 H48D 109.5 . . ?
C49 C48 H48E 109.5 . . ?
C49 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
O0AA C10A W2A 176.4(14) . . ?
C41 C42 H42D 109.5 . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
W2A C2A Se2A 167.8(9) . . ?
N14A C16A C15A 119.8(16) . . ?
N14A C16A C20A 117.6(17) . . ?
C15A C16A C20A 122.5(17) . . ?
C46 C45 C44 105.5(15) . . ?
C46 C45 H45 127.3 . . ?
C44 C45 H45 127.3 . . ?
C49 C50 H50 127.9 . . ?
C51 C50 C49 104.3(15) . . ?
C51 C50 H50 127.9 . . ?
C41 C40 H40 126.4 . . ?
C39 C40 C41 107.3(14) . . ?
C39 C40 H40 126.4 . . ?
W2 C2 Se2 164.4(8) . . ?
N8A C41A C40A 109.9(15) . . ?
N8A C41A C42A 123.6(16) . . ?
C40A C41A C42A 126.5(16) . . ?
C49A C50A H50A 126.3 . . ?
C51A C50A C49A 107.4(15) . . ?
C51A C50A H50A 126.3 . . ?
C6 C5 Se2 173.5(15) . . ?
N14A C17A H17A 120.0 . . ?
N14A C17A C18A 120.0(19) . . ?
C18A C17A H17A 120.0 . . ?
O1A C7A W1A 172.5(17) . . ?
N5A C34A C35A 108.5(15) . . ?
N5A C34A C33A 124.5(16) . . ?
C35A C34A C33A 126.9(15) . . ?
W1 C1 Se1 167.3(10) . . ?
N14 C17 H17 117.2 . . ?
N14 C17 C18 125.5(19) . . ?
C18 C17 H17 117.2 . . ?
N6A C36A C35A 107.7(15) . . ?
N6A C36A C37A 122.6(15) . . ?
C35A C36A C37A 129.6(17) . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C14A C13A H13A 119.8 . . ?
C14A C13A C12A 120.4(19) . . ?
C12A C13A H13A 119.8 . . ?
C14A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C21A C22A C14A 121.6(16) . . ?
C49A C48A H48A 109.5 . . ?
C49A C48A H48B 109.5 . . ?
C49A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C19A C20A C16A 118.6(18) . . ?
C19A C20A C21A 123.8(19) . . ?
C21A C20A C16A 117.6(18) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C22 C21 C20 123.7(19) . . ?
C34A C35A H35A 126.7 . . ?
C36A C35A C34A 106.7(15) . . ?
C36A C35A H35A 126.7 . . ?
N2 C26 C25 107.0(13) . . ?
N2 C26 C27 125.2(14) . . ?
C25 C26 C27 127.5(14) . . ?
N12 C51 C50 108.8(16) . . ?
N12 C51 C52 123.1(16) . . ?
C50 C51 C52 128.1(16) . . ?
N13A C11A H11A 117.7 . . ?
N13A C11A C12A 125(2) . . ?
C12A C11A H11A 117.7 . . ?
C3 C4 Hg1 174.4(13) . . ?
N5 C34 C33 120.9(17) . . ?
N5 C34 C35 109.2(17) . . ?
C35 C34 C33 129.9(16) . . ?
C16 C20 C21 115.4(17) . . ?
C19 C20 C16 121.7(18) . . ?
C19 C20 C21 122.8(18) . . ?
N7 C39 C38 123.1(16) . . ?
C40 C39 N7 107.9(16) . . ?
C40 C39 C38 128.9(16) . . ?
O1 C7 W1 177.6(15) . . ?
C24 C23 H23D 109.5 . . ?
C24 C23 H23E 109.5 . . ?
C24 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C6A C5A Se2A 172.1(17) . . ?
C13A C14A C15A 117(2) . . ?
C13A C14A C22A 121.9(19) . . ?
C22A C14A C15A 121.0(19) . . ?
C34 C33 H33D 109.5 . . ?
C34 C33 H33E 109.5 . . ?
C34 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
N13 C11 H11 117.3 . . ?
N13 C11 C12 125.5(17) . . ?
C12 C11 H11 117.3 . . ?
C13 C12 C11 119.1(16) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N10A B2A N8A 110.3(11) . . ?
N10A B2A N12A 111.8(12) . . ?
N10A B2A H2A 109.2 . . ?
N8A B2A N12A 107.2(11) . . ?
N8A B2A H2A 109.2 . . ?
N12A B2A H2A 109.2 . . ?
C26 C27 H27D 109.5 . . ?
C26 C27 H27E 109.5 . . ?
C26 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N12A C51A C52A 121.3(16) . . ?
C50A C51A N12A 108.4(16) . . ?
C50A C51A C52A 130.3(16) . . ?
C44 C43 H43D 109.5 . . ?
C44 C43 H43E 109.5 . . ?
C44 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
O3 C9 W2 177.0(17) . . ?
N1A C24A C25A 111.3(18) . . ?
N1A C24A C23A 122.1(19) . . ?
C25A C24A C23A 126.6(17) . . ?
C34A C33A H33A 109.5 . . ?
C34A C33A H33B 109.5 . . ?
C34A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C14 C22 H22 120.0 . . ?
C21 C22 C14 119.9(19) . . ?
C21 C22 H22 120.0 . . ?
C3A C4A Hg1A 167(2) . . ?
O4 C10 W2 177.9(19) . . ?
C13A C12A H12A 122.2 . . ?
C11A C12A C13A 115.7(17) . . ?
C11A C12A H12A 122.2 . . ?
C5 C6 Hg1 173.3(13) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C36 C35 C34 107.9(15) . . ?
C36 C35 H35 126.1 . . ?
C34 C35 H35 126.1 . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A C20A 120.3(19) . . ?
C18A C19A H19A 119.8 . . ?
C39 C38 H38D 109.5 . . ?
C39 C38 H38E 109.5 . . ?
C39 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C5A C6A Hg1A 167(2) . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51 C52 H52D 109.5 . . ?
C51 C52 H52E 109.5 . . ?
C51 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
O2A C8A W1A 177.1(18) . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C29A C28A H28A 109.5 . . ?
C29A C28A H28B 109.5 . . ?
C29A C28A H28C 109.5 . . ?
N4 B1 N6 106.1(11) . . ?
N4 B1 H1 110.8 . . ?
N6 B1 H1 110.8 . . ?
N2 B1 N4 110.7(12) . . ?
N2 B1 N6 107.7(12) . . ?
N2 B1 H1 110.8 . . ?
C31A C30A H30A 126.4 . . ?
C29A C30A H30A 126.4 . . ?
C29A C30A C31A 107.2(17) . . ?
C39A C38A H38A 109.5 . . ?
C39A C38A H38B 109.5 . . ?
C39A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N4A C31A C30A 104(2) . . ?
N4A C31A C32A 128(2) . . ?
C30A C31A C32A 127(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A C17A 121(2) . . ?
C19A C18A H18A 119.6 . . ?
C22A C21A C20A 121.3(18) . . ?
C22A C21A H21A 119.3 . . ?
C20A C21A H21A 119.3 . . ?
C46 C47 H47D 109.5 . . ?
C46 C47 H47E 109.5 . . ?
C46 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
N3A C29A C28A 121(2) . . ?
N3A C29A C30A 109(2) . . ?
C30A C29A C28A 130(2) . . ?
N6A B1A H1A 110.4 . . ?
N2A B1A N6A 108.4(13) . . ?
N2A B1A N4A 109.9(16) . . ?
N2A B1A H1A 110.4 . . ?
N4A B1A N6A 107.4(15) . . ?
N4A B1A H1A 110.4 . . ?
C24A C25A H25A 127.9 . . ?
C24A C25A C26A 104.3(17) . . ?
C26A C25A H25A 127.9 . . ?
N10 B2 N12 107.6(12) . . ?
N10 B2 H2 108.6 . . ?
N8 B2 N10 111.1(12) . . ?
N8 B2 N12 112.1(13) . . ?
N8 B2 H2 108.6 . . ?
N12 B2 H2 108.6 . . ?
C4A C3A Se1A 175(2) . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C24A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.7(19) . . ?
C18 C19 H19 120.7 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.3(18) . . ?
C19 C18 H18 120.8 . . ?
N2A C26A C25A 110.4(18) . . ?
N2A C26A C27A 122.2(19) . . ?
C25A C26A C27A 127.3(19) . . ?
W1A C1A Se1A 164.8(10) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2A N9A 2.183(11) . ?
W2A N11A 2.200(12) . ?
W2A N7A 2.261(13) . ?
W2A C9A 1.993(18) . ?
W2A C10A 1.976(16) . ?
W2A C2A 1.785(16) . ?
Hg1 N13 2.689(13) . ?
Hg1 N14 2.678(15) . ?
Hg1 C4 2.031(16) . ?
Hg1 C6 2.031(17) . ?
W1 N3 2.218(11) . ?
W1 N1 2.259(9) . ?
W1 N5 2.206(13) . ?
W1 C8 1.965(19) . ?
W1 C1 1.797(16) . ?
W1 C7 1.978(17) . ?
W2 N9 2.204(13) . ?
W2 N11 2.182(13) . ?
W2 N7 2.252(13) . ?
W2 C2 1.786(18) . ?
W2 C9 1.91(2) . ?
W2 C10 1.99(2) . ?
Hg1A N14A 2.642(14) . ?
Hg1A N13A 2.628(17) . ?
Hg1A C4A 2.045(19) . ?
Hg1A C6A 2.06(2) . ?
W1A N5A 2.211(14) . ?
W1A N1A 2.275(12) . ?
W1A N3A 2.213(14) . ?
W1A C7A 1.946(19) . ?
W1A C8A 1.98(2) . ?
W1A C1A 1.82(2) . ?
Se2 C2 1.905(19) . ?
Se2 C5 1.844(13) . ?
Se1 C3 1.847(15) . ?
Se1 C1 1.885(17) . ?
Se2A C2A 1.894(16) . ?
Se2A C5A 1.859(15) . ?
Se1A C3A 1.863(16) . ?
Se1A C1A 1.86(2) . ?
N10A N9A 1.407(16) . ?
N10A C46A 1.341(18) . ?
N10A B2A 1.497(19) . ?
N3 N4 1.388(15) . ?
N3 C29 1.320(18) . ?
N4 C31 1.323(18) . ?
N4 B1 1.56(2) . ?
O3A C9A 1.147(19) . ?
N9A C44A 1.342(18) . ?
N9 N10 1.373(17) . ?
N9 C44 1.32(2) . ?
N11A N12A 1.379(17) . ?
N11A C49A 1.326(18) . ?
N13 C15 1.37(2) . ?
N13 C11 1.33(2) . ?
N7A N8A 1.394(16) . ?
N7A C39A 1.365(19) . ?
N8A C41A 1.332(19) . ?
N8A B2A 1.548(18) . ?
N1 N2 1.371(16) . ?
N1 C24 1.339(17) . ?
N14 C16 1.39(2) . ?
N14 C17 1.30(2) . ?
N12A B2A 1.55(2) . ?
N12A C51A 1.348(19) . ?
O2 C8 1.16(2) . ?
C16 C15 1.43(2) . ?
C16 C20 1.41(2) . ?
N11 N12 1.371(17) . ?
N11 C49 1.349(18) . ?
N10 C46 1.357(18) . ?
N10 B2 1.546(19) . ?
N7 N8 1.375(19) . ?
N7 C39 1.375(19) . ?
O1 C7 1.172(19) . ?
N8 C41 1.321(18) . ?
N8 B2 1.50(2) . ?
N5 N6 1.385(18) . ?
N5 C34 1.321(19) . ?
N5A N6A 1.374(18) . ?
N5A C34A 1.322(18) . ?
C15 C14 1.42(2) . ?
N12 C51 1.34(2) . ?
N12 B2 1.55(2) . ?
N6 C36 1.343(19) . ?
N6 B1 1.56(2) . ?
N14A C16A 1.35(2) . ?
N14A C17A 1.34(2) . ?
N13A C15A 1.34(3) . ?
N13A C11A 1.33(2) . ?
C41 C42 1.47(2) . ?
C41 C40 1.38(3) . ?
N1A N2A 1.407(19) . ?
N1A C24A 1.35(2) . ?
C44A C45A 1.39(2) . ?
C44A C43A 1.49(2) . ?
C29 C30 1.36(2) . ?
C29 C28 1.50(2) . ?
N2 C26 1.356(18) . ?
N2 B1 1.541(19) . ?
N6A C36A 1.34(2) . ?
N6A B1A 1.56(2) . ?
O0AA C10A 1.154(19) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.38(2) . ?
N2A B1A 1.54(2) . ?
N2A C26A 1.32(2) . ?
C46 C45 1.35(2) . ?
C46 C47 1.51(2) . ?
N4A N3A 1.33(2) . ?
N4A C31A 1.36(2) . ?
N4A B1A 1.56(3) . ?
C31 C30 1.35(2) . ?
C31 C32 1.52(2) . ?
N3A C29A 1.35(2) . ?
O1A C7A 1.19(2) . ?
C44 C45 1.40(3) . ?
C44 C43 1.49(2) . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47A C46A 1.49(2) . ?
C30 H30 0.9300 . ?
O2A C8A 1.18(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.41(2) . ?
C25 C26 1.41(2) . ?
C49 C48 1.49(2) . ?
C49 C50 1.40(2) . ?
C49A C50A 1.41(2) . ?
C49A C48A 1.50(2) . ?
C36 C37 1.50(3) . ?
C36 C35 1.35(3) . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.42(2) . ?
C40A C41A 1.37(2) . ?
C3 C4 1.19(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.42(3) . ?
C13 C12 1.32(3) . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C24 C23 1.50(2) . ?
C14 C22 1.42(3) . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C39A C38A 1.47(2) . ?
C15A C16A 1.40(3) . ?
C15A C14A 1.43(2) . ?
O3 C9 1.21(2) . ?
C48 H48D 0.9600 . ?
C48 H48E 0.9600 . ?
C48 H48F 0.9600 . ?
O4 C10 1.17(2) . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
C16A C20A 1.46(2) . ?
C45 H45 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.38(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.37(2) . ?
C41A C42A 1.51(2) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.33(3) . ?
C5 C6 1.19(2) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.37(3) . ?
C34A C35A 1.41(2) . ?
C34A C33A 1.49(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(3) . ?
C36A C35A 1.36(2) . ?
C36A C37A 1.48(2) . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.37(3) . ?
C13A C12A 1.45(3) . ?
C22A H22A 0.9300 . ?
C22A C14A 1.41(3) . ?
C22A C21A 1.36(3) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C20A C19A 1.37(3) . ?
C20A C21A 1.38(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.44(3) . ?
C21 C22 1.34(3) . ?
C35A H35A 0.9300 . ?
C26 C27 1.45(2) . ?
C51 C52 1.50(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.44(3) . ?
C34 C33 1.52(3) . ?
C34 C35 1.38(2) . ?
C20 C19 1.37(2) . ?
C39 C38 1.49(2) . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C5A C6A 1.13(2) . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.39(2) . ?
C12 H12 0.9300 . ?
B2A H2A 0.9800 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C51A C52A 1.49(2) . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C24A C25A 1.37(3) . ?
C24A C23A 1.50(3) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C22 H22 0.9300 . ?
C4A C3A 1.12(2) . ?
C12A H12A 0.9300 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C35 H35 0.9300 . ?
C19A H19A 0.9300 . ?
C19A C18A 1.36(3) . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C52 H52D 0.9600 . ?
C52 H52E 0.9600 . ?
C52 H52F 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28A C29A 1.48(4) . ?
B1 H1 0.9800 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.42(4) . ?
C30A C29A 1.38(3) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C31A C32A 1.48(3) . ?
C18A H18A 0.9300 . ?
C21A H21A 0.9300 . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
B1A H1A 0.9800 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.39(3) . ?
B2 H2 0.9800 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.36(3) . ?
C18 H18 0.9300 . ?
C26A C27A 1.51(3) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
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
W2A N9A C44A C45A -174.2(10) . . . . ?
W2A N9A C44A C43A 7(2) . . . . ?
W2A N11A N12A B2A 4.1(15) . . . . ?
W2A N11A N12A C51A -178.6(10) . . . . ?
W2A N11A C49A C50A 176.7(10) . . . . ?
W2A N11A C49A C48A -3(2) . . . . ?
W2A N7A N8A C41A -179.1(9) . . . . ?
W2A N7A N8A B2A -2.7(15) . . . . ?
W2A N7A C39A C40A 178.1(10) . . . . ?
W2A N7A C39A C38A 1(3) . . . . ?
Hg1 N13 C15 C16 4.6(16) . . . . ?
Hg1 N13 C15 C14 -175.2(10) . . . . ?
Hg1 N13 C11 C12 173.4(13) . . . . ?
Hg1 N14 C16 C15 0.0(17) . . . . ?
Hg1 N14 C16 C20 178.4(10) . . . . ?
Hg1 N14 C17 C18 -178.8(15) . . . . ?
W1 N3 N4 C31 -172.4(9) . . . . ?
W1 N3 N4 B1 9.1(16) . . . . ?
W1 N3 C29 C30 172.8(10) . . . . ?
W1 N3 C29 C28 -10(2) . . . . ?
W1 N1 N2 C26 171.1(9) . . . . ?
W1 N1 N2 B1 -5.8(17) . . . . ?
W1 N1 C24 C25 -168.6(10) . . . . ?
W1 N1 C24 C23 12(2) . . . . ?
W1 N5 N6 C36 -179.3(9) . . . . ?
W1 N5 N6 B1 -1.8(17) . . . . ?
W1 N5 C34 C33 -2(2) . . . . ?
W1 N5 C34 C35 179.6(10) . . . . ?
W2 N9 N10 C46 177.8(9) . . . . ?
W2 N9 N10 B2 -4.7(16) . . . . ?
W2 N9 C44 C45 -177.3(11) . . . . ?
W2 N9 C44 C43 1(2) . . . . ?
W2 N11 N12 C51 -179.0(10) . . . . ?
W2 N11 N12 B2 -1.2(17) . . . . ?
W2 N11 C49 C48 -1(2) . . . . ?
W2 N11 C49 C50 178.8(11) . . . . ?
W2 N7 N8 C41 178.3(10) . . . . ?
W2 N7 N8 B2 -1.3(18) . . . . ?
W2 N7 C39 C40 -178.5(12) . . . . ?
W2 N7 C39 C38 -1(3) . . . . ?
Hg1A N14A C16A C15A 5.6(18) . . . . ?
Hg1A N14A C16A C20A -173.4(10) . . . . ?
Hg1A N14A C17A C18A 172.1(14) . . . . ?
Hg1A N13A C15A C16A -4(2) . . . . ?
Hg1A N13A C15A C14A 173.9(13) . . . . ?
Hg1A N13A C11A C12A -176.7(13) . . . . ?
W1A N5A N6A C36A 176.8(10) . . . . ?
W1A N5A N6A B1A -5.1(18) . . . . ?
W1A N5A C34A C35A -175.5(11) . . . . ?
W1A N5A C34A C33A 2(3) . . . . ?
W1A N1A N2A B1A 1.8(18) . . . . ?
W1A N1A N2A C26A 179.2(13) . . . . ?
W1A N1A C24A C25A -178.6(14) . . . . ?
W1A N1A C24A C23A 3(3) . . . . ?
W1A N3A C29A C28A 8(3) . . . . ?
W1A N3A C29A C30A -173.9(12) . . . . ?
N10A N9A C44A C45A 2.6(15) . . . . ?
N10A N9A C44A C43A -176.5(12) . . . . ?
N3 W1 C1 Se1 119(5) . . . . ?
N3 N4 C31 C30 -2.0(17) . . . . ?
N3 N4 C31 C32 176.1(14) . . . . ?
N3 N4 B1 N6 -64.6(15) . . . . ?
N3 N4 B1 N2 51.9(16) . . . . ?
N3 C29 C30 C31 -2.1(18) . . . . ?
N4 N3 C29 C30 0.9(16) . . . . ?
N4 N3 C29 C28 178.5(12) . . . . ?
N4 C31 C30 C29 2.5(18) . . . . ?
N9A W2A C2A Se2A 120(4) . . . . ?
N9A N10A C46A C45A 2.6(16) . . . . ?
N9A N10A C46A C47A -178.4(13) . . . . ?
N9A N10A B2A N8A 63.1(16) . . . . ?
N9A N10A B2A N12A -56.1(15) . . . . ?
N9A C44A C45A C46A -1.1(17) . . . . ?
N9 W2 C2 Se2 -113(3) . . . . ?
N9 N10 C46 C45 0.4(18) . . . . ?
N9 N10 C46 C47 -177.4(14) . . . . ?
N9 N10 B2 N8 -58.8(18) . . . . ?
N9 N10 B2 N12 64.4(16) . . . . ?
N9 C44 C45 C46 -1.4(19) . . . . ?
N11A W2A C2A Se2A -155(4) . . . . ?
N11A N12A B2A N10A 56.0(16) . . . . ?
N11A N12A B2A N8A -65.0(15) . . . . ?
N11A N12A C51A C50A 1.5(18) . . . . ?
N11A N12A C51A C52A -179.8(15) . . . . ?
N11A C49A C50A C51A 3.3(19) . . . . ?
N13 C15 C14 C13 0(2) . . . . ?
N13 C15 C14 C22 -176.9(14) . . . . ?
N13 C11 C12 C13 3(3) . . . . ?
N7A N8A C41A C40A 0.4(17) . . . . ?
N7A N8A C41A C42A 179.1(14) . . . . ?
N7A N8A B2A N10A -58.8(17) . . . . ?
N7A N8A B2A N12A 63.1(15) . . . . ?
N8A N7A C39A C40A -2.0(17) . . . . ?
N8A N7A C39A C38A -179.1(16) . . . . ?
N1 N2 C26 C25 -0.7(17) . . . . ?
N1 N2 C26 C27 -174.8(15) . . . . ?
N1 N2 B1 N4 -53.3(17) . . . . ?
N1 N2 B1 N6 62.2(17) . . . . ?
N14 C16 C15 N13 -3(2) . . . . ?
N14 C16 C15 C14 176.8(13) . . . . ?
N14 C16 C20 C21 -178.3(14) . . . . ?
N14 C16 C20 C19 0(2) . . . . ?
N14 C17 C18 C19 1(3) . . . . ?
N12A N11A C49A C50A -2.4(17) . . . . ?
N12A N11A C49A C48A 178.4(13) . . . . ?
C16 N14 C17 C18 0(3) . . . . ?
C16 C15 C14 C13 -179.8(13) . . . . ?
C16 C15 C14 C22 3(2) . . . . ?
C16 C20 C19 C18 1(3) . . . . ?
N11 W2 C2 Se2 162(3) . . . . ?
N11 N12 C51 C50 -0.4(18) . . . . ?
N11 N12 C51 C52 179.4(14) . . . . ?
N11 N12 B2 N10 -60.7(17) . . . . ?
N11 N12 B2 N8 61.8(17) . . . . ?
N11 C49 C50 C51 1.0(18) . . . . ?
N10 N9 C44 C45 1.6(17) . . . . ?
N10 N9 C44 C43 -180.0(14) . . . . ?
N10 C46 C45 C44 0.6(19) . . . . ?
N7 N8 C41 C42 -177.1(14) . . . . ?
N7 N8 C41 C40 1.1(19) . . . . ?
N7 N8 B2 N10 61.3(18) . . . . ?
N7 N8 B2 N12 -59.2(17) . . . . ?
N8 N7 C39 C40 1.2(19) . . . . ?
N8 N7 C39 C38 178.4(18) . . . . ?
N8 C41 C40 C39 0(2) . . . . ?
N5 W1 C1 Se1 -155(5) . . . . ?
N5 N6 C36 C37 179.8(14) . . . . ?
N5 N6 C36 C35 -0.5(17) . . . . ?
N5 N6 B1 N4 60.3(16) . . . . ?
N5 N6 B1 N2 -58.2(16) . . . . ?
N5 C34 C35 C36 -0.3(18) . . . . ?
N5A W1A C1A Se1A 165(5) . . . . ?
N5A N6A C36A C35A -0.2(18) . . . . ?
N5A N6A C36A C37A -177.1(15) . . . . ?
N5A N6A B1A N2A 64(2) . . . . ?
N5A N6A B1A N4A -54.6(19) . . . . ?
N5A C34A C35A C36A -3(2) . . . . ?
C15 N13 C11 C12 -2(2) . . . . ?
C15 C16 C20 C21 0(2) . . . . ?
C15 C16 C20 C19 178.2(15) . . . . ?
C15 C14 C22 C21 -4(2) . . . . ?
N12 N11 C49 C48 179.4(14) . . . . ?
N12 N11 C49 C50 -1.2(17) . . . . ?
N6 N5 C34 C33 178.0(14) . . . . ?
N6 N5 C34 C35 0.0(17) . . . . ?
N6 C36 C35 C34 0.5(18) . . . . ?
N14A C16A C20A C19A -1(2) . . . . ?
N14A C16A C20A C21A 178.8(14) . . . . ?
N14A C17A C18A C19A 3(3) . . . . ?
N13A C15A C16A N14A -1(2) . . . . ?
N13A C15A C16A C20A 177.9(14) . . . . ?
N13A C15A C14A C13A 4(3) . . . . ?
N13A C15A C14A C22A -177.1(17) . . . . ?
N13A C11A C12A C13A 1(3) . . . . ?
C41 N8 B2 N10 -118.1(17) . . . . ?
C41 N8 B2 N12 121.4(18) . . . . ?
C41 C40 C39 N7 -1(2) . . . . ?
C41 C40 C39 C38 -178(2) . . . . ?
N1A N2A B1A N6A -61(2) . . . . ?
N1A N2A B1A N4A 56.0(18) . . . . ?
N1A N2A C26A C25A 0(2) . . . . ?
N1A N2A C26A C27A 176(2) . . . . ?
N1A C24A C25A C26A -1(3) . . . . ?
C44A C45A C46A N10A -1.0(17) . . . . ?
C44A C45A C46A C47A -179.9(15) . . . . ?
C29 N3 N4 C31 0.7(15) . . . . ?
C29 N3 N4 B1 -177.8(12) . . . . ?
N2 N1 C24 C25 2.2(17) . . . . ?
N2 N1 C24 C23 -177.4(14) . . . . ?
N6A N5A C34A C35A 2.5(18) . . . . ?
N6A N5A C34A C33A -179.9(16) . . . . ?
N6A C36A C35A C34A 1.7(19) . . . . ?
N2A N1A C24A C25A 0(2) . . . . ?
N2A N1A C24A C23A -178.0(17) . . . . ?
C46 N10 B2 N8 118.0(17) . . . . ?
C46 N10 B2 N12 -118.9(17) . . . . ?
N4A N3A C29A C28A -178.1(18) . . . . ?
N4A N3A C29A C30A 0(2) . . . . ?
C31 N4 B1 N6 117.2(16) . . . . ?
C31 N4 B1 N2 -126.3(16) . . . . ?
N3A W1A C1A Se1A -109(5) . . . . ?
N3A N4A C31A C30A 1(2) . . . . ?
N3A N4A C31A C32A 179(2) . . . . ?
N3A N4A B1A N6A 66(2) . . . . ?
N3A N4A B1A N2A -51(2) . . . . ?
C9A W2A C2A Se2A -59(5) . . . . ?
C44 N9 N10 C46 -1.2(16) . . . . ?
C44 N9 N10 B2 176.2(13) . . . . ?
C49 N11 N12 C51 1.0(16) . . . . ?
C49 N11 N12 B2 178.8(12) . . . . ?
C49 C50 C51 N12 -0.3(18) . . . . ?
C49 C50 C51 C52 179.8(16) . . . . ?
C49A N11A N12A B2A -176.6(12) . . . . ?
C49A N11A N12A C51A 0.6(16) . . . . ?
C49A C50A C51A N12A -2.9(19) . . . . ?
C49A C50A C51A C52A 178.6(18) . . . . ?
C8 W1 C1 Se1 -62(5) . . . . ?
C36 N6 B1 N4 -122.8(16) . . . . ?
C36 N6 B1 N2 118.7(16) . . . . ?
C32 C31 C30 C29 -175.4(16) . . . . ?
C3 Se1 C1 W1 162(5) . . . . ?
C13 C14 C22 C21 179.8(16) . . . . ?
C28 C29 C30 C31 -179.5(14) . . . . ?
C24 N1 N2 C26 -0.9(17) . . . . ?
C24 N1 N2 B1 -177.8(13) . . . . ?
C24 C25 C26 N2 1.9(18) . . . . ?
C24 C25 C26 C27 175.9(17) . . . . ?
C14 C13 C12 C11 -3(3) . . . . ?
C43A C44A C45A C46A 177.9(15) . . . . ?
C39A N7A N8A C41A 1.0(16) . . . . ?
C39A N7A N8A B2A 177.4(13) . . . . ?
C39A C40A C41A N8A -1.6(18) . . . . ?
C39A C40A C41A C42A 179.7(16) . . . . ?
C15A N13A C11A C12A 0(3) . . . . ?
C15A C16A C20A C19A -179.7(16) . . . . ?
C15A C16A C20A C21A 0(2) . . . . ?
C46A N10A N9A W2A 174.2(9) . . . . ?
C46A N10A N9A C44A -3.2(15) . . . . ?
C46A N10A B2A N8A -113.6(16) . . . . ?
C46A N10A B2A N12A 127.2(16) . . . . ?
C48 C49 C50 C51 -179.6(16) . . . . ?
C10A W2A C2A Se2A 26(5) . . . . ?
C42 C41 C40 C39 177.7(17) . . . . ?
C16A N14A C17A C18A -6(3) . . . . ?
C16A C15A C14A C13A -178.0(16) . . . . ?
C16A C15A C14A C22A 1(2) . . . . ?
C16A C20A C19A C18A -1(3) . . . . ?
C16A C20A C21A C22A 0(3) . . . . ?
C41A N8A B2A N10A 116.6(16) . . . . ?
C41A N8A B2A N12A -121.5(16) . . . . ?
C41A C40A C39A N7A 2.3(19) . . . . ?
C41A C40A C39A C38A 179.3(17) . . . . ?
C17A N14A C16A C15A -176.8(16) . . . . ?
C17A N14A C16A C20A 4(2) . . . . ?
C7A W1A C1A Se1A -12(5) . . . . ?
C34A N5A N6A C36A -1.5(17) . . . . ?
C34A N5A N6A B1A 176.6(14) . . . . ?
C17 N14 C16 C15 -178.4(14) . . . . ?
C17 N14 C16 C20 0(2) . . . . ?
C36A N6A B1A N2A -118.2(19) . . . . ?
C36A N6A B1A N4A 123.1(18) . . . . ?
C37 C36 C35 C34 -179.8(16) . . . . ?
C48A C49A C50A C51A -177.6(16) . . . . ?
C20A C19A C18A C17A 0(3) . . . . ?
C21 C20 C19 C18 178.7(18) . . . . ?
C26 N2 B1 N4 130.4(15) . . . . ?
C26 N2 B1 N6 -114.1(16) . . . . ?
C26 C25 C24 N1 -2.6(18) . . . . ?
C26 C25 C24 C23 177.0(16) . . . . ?
C51 N12 B2 N10 116.5(16) . . . . ?
C51 N12 B2 N8 -121.0(17) . . . . ?
C11A N13A C15A C16A 178.9(15) . . . . ?
C11A N13A C15A C14A -3(3) . . . . ?
C34 N5 N6 C36 0.4(16) . . . . ?
C34 N5 N6 B1 177.9(13) . . . . ?
C20 C16 C15 N13 178.6(13) . . . . ?
C20 C16 C15 C14 -1(2) . . . . ?
C20 C21 C22 C14 2(3) . . . . ?
C20 C19 C18 C17 -1(3) . . . . ?
C39 N7 N8 C41 -1.4(18) . . . . ?
C39 N7 N8 B2 179.0(14) . . . . ?
C7 W1 C1 Se1 25(5) . . . . ?
C5A Se2A C2A W2A -173(4) . . . . ?
C14A C15A C16A N14A -179.3(14) . . . . ?
C14A C15A C16A C20A 0(2) . . . . ?
C14A C13A C12A C11A 0(3) . . . . ?
C14A C22A C21A C20A 1(3) . . . . ?
C33 C34 C35 C36 -178.1(17) . . . . ?
C11 N13 C15 C16 -179.9(13) . . . . ?
C11 N13 C15 C14 0(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C12 C13 C14 C22 178.2(16) . . . . ?
B2A N10A N9A W2A -3.3(15) . . . . ?
B2A N10A N9A C44A 179.4(12) . . . . ?
B2A N10A C46A C45A 179.6(14) . . . . ?
B2A N10A C46A C47A -1(2) . . . . ?
B2A N8A C41A C40A -175.3(14) . . . . ?
B2A N8A C41A C42A 3(3) . . . . ?
B2A N12A C51A C50A 178.3(14) . . . . ?
B2A N12A C51A C52A -3(3) . . . . ?
C51A N12A B2A N10A -120.5(17) . . . . ?
C51A N12A B2A N8A 118.4(17) . . . . ?
C43 C44 C45 C46 -179.7(16) . . . . ?
C9 W2 C2 Se2 67(3) . . . . ?
C24A N1A N2A B1A -177.4(15) . . . . ?
C24A N1A N2A C26A 0(2) . . . . ?
C24A C25A C26A N2A 1(3) . . . . ?
C24A C25A C26A C27A -176(2) . . . . ?
C33A C34A C35A C36A 179.8(17) . . . . ?
C22 C21 C20 C16 0(3) . . . . ?
C22 C21 C20 C19 -178.5(19) . . . . ?
C10 W2 C2 Se2 -20(3) . . . . ?
C12A C13A C14A C15A -2(3) . . . . ?
C12A C13A C14A C22A 179.1(17) . . . . ?
C19A C20A C21A C22A 179.5(19) . . . . ?
C8A W1A C1A Se1A 74(5) . . . . ?
B1 N4 C31 C30 176.3(14) . . . . ?
B1 N4 C31 C32 -6(2) . . . . ?
B1 N6 C36 C37 3(2) . . . . ?
B1 N6 C36 C35 -177.7(14) . . . . ?
B1 N2 C26 C25 175.9(14) . . . . ?
B1 N2 C26 C27 2(3) . . . . ?
C37A C36A C35A C34A 178.3(17) . . . . ?
C31A N4A N3A W1A 173.9(11) . . . . ?
C31A N4A N3A C29A -1(2) . . . . ?
C31A N4A B1A N6A -120.9(17) . . . . ?
C31A N4A B1A N2A 121.4(17) . . . . ?
C31A C30A C29A N3A 1(2) . . . . ?
C31A C30A C29A C28A 179(2) . . . . ?
C21A C22A C14A C15A -1(3) . . . . ?
C21A C22A C14A C13A 177.7(18) . . . . ?
C21A C20A C19A C18A 179.1(18) . . . . ?
C47 C46 C45 C44 178.1(16) . . . . ?
C29A C30A C31A N4A -1(2) . . . . ?
C29A C30A C31A C32A -179(2) . . . . ?
B1A N6A C36A C35A -178.0(16) . . . . ?
B1A N6A C36A C37A 5(3) . . . . ?
B1A N2A C26A C25A 176.6(17) . . . . ?
B1A N2A C26A C27A -7(4) . . . . ?
B1A N4A N3A W1A -12(2) . . . . ?
B1A N4A N3A C29A 172.6(15) . . . . ?
B1A N4A C31A C30A -172.0(16) . . . . ?
B1A N4A C31A C32A 5(3) . . . . ?
B2 N10 C46 C45 -176.6(15) . . . . ?
B2 N10 C46 C47 6(3) . . . . ?
B2 N8 C41 C42 2(3) . . . . ?
B2 N8 C41 C40 -179.4(15) . . . . ?
B2 N12 C51 C50 -177.8(14) . . . . ?
B2 N12 C51 C52 2(3) . . . . ?
C3A Se1A C1A W1A -174(5) . . . . ?
C23A C24A C25A C26A 178(2) . . . . ?
C26A N2A B1A N6A 122(2) . . . . ?
C26A N2A B1A N4A -121(2) . . . . ?
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
2.3485 -6.3730 14.0380 0.3516 -0.5133 0.7829
5.9591 -12.0378 1.9451 -0.3390 0.4895 0.8034
-6.0155 12.4290 -4.2221 0.2597 -0.3740 -0.8903
8.5838 -6.5311 3.0048 -0.6061 -0.1146 0.7871
-8.8982 4.1442 -0.3463 0.7559 0.1422 -0.6390
2.8793 10.2223 -12.0783 -0.8065 -0.1490 -0.5721
-0.4194 -11.7965 12.6258 0.6184 0.1135 0.7776
2.0742 1.7620 10.8237 0.1698 -0.9069 0.3855
3.9265 -13.2890 2.4979 -0.1188 0.6467 0.7534
-4.6779 -7.0718 -2.3389 0.4284 0.9000 -0.0804
2.8182 10.6950 -0.9613 -0.4157 -0.8748 -0.2488
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 115.7 25.9 '0.667 C5H12'
2 0.000 0.500 0.500 30.7 0.7 ?
3 0.111 0.444 0.825 7.2 0.2 ?
4 0.889 0.556 0.175 7.2 0.0 ?
