#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:08:07 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126978.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_7126978
loop_
_publ_author_name
'Shin, Mingyeong'
'Seo, Sujin'
'Park, In-Hyeok'
'Lee, Eunji'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Metallosupramolecules of pillar[5]-bis-trithiacrown including a
 mercury(ii) iodide ion-triplet complex.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10135
_journal_page_last               10138
_journal_paper_doi               10.1039/d0cc03902k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C57 H70 Hg I2 O10 S6'
_chemical_formula_weight         1561.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-19 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.1480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1865(4)
_cell_length_b                   15.1666(3)
_cell_length_c                   22.7025(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.21
_cell_volume                     6010.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.167
_exptl_absorpt_coefficient_mu    3.852
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       needle
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0557
_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)+(0.0872P)²+5.9059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6732
_reflns_number_total             11802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03902k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126975--7126978.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126978
_shelx_shelxl_version_number     2014/7
_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_min   0.748
_shelx_estimated_absorpt_t_max   0.802
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Hg1 Hg 0.24476(2) 0.67580(3) 0.24373(2) 0.08155(17) Uani 1 1 d . . . . .
I1 I 0.10144(3) 0.67501(3) 0.15496(3) 0.07086(19) Uani 1 1 d . . . . .
I2 I 0.38744(3) 0.67161(3) 0.33252(3) 0.06798(18) Uani 1 1 d . . . . .
S1 S -0.15225(9) 0.67597(10) 0.17615(9) 0.0506(4) Uani 1 1 d . . . . .
S2 S -0.16696(11) 0.85933(13) 0.01971(9) 0.0652(5) Uani 1 1 d . . . . .
S3 S -0.06109(8) 0.80264(13) -0.10125(8) 0.0521(4) Uani 1 1 d . . . . .
S4 S 0.56276(8) 0.80071(12) 0.58736(7) 0.0476(4) Uani 1 1 d . . . . .
S5 S 0.60729(11) 0.74848(11) 0.47528(9) 0.0580(5) Uani 1 1 d . . . . .
S6 S 0.65396(8) 0.66337(10) 0.31580(7) 0.0403(4) Uani 1 1 d . . . . .
O1 O 0.0666(2) 0.6575(2) 0.3214(2) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.1588(2) 0.8204(2) 0.03931(18) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.34238(19) 0.8358(2) 0.45611(18) 0.0334(9) Uani 1 1 d . . . . .
O4 O 0.43644(18) 0.6441(2) 0.16562(17) 0.0316(8) Uani 1 1 d . . . . .
O5 O 0.10189(19) 0.9356(2) 0.21954(17) 0.0347(9) Uani 1 1 d . . . . .
O6 O 0.40011(18) 0.9165(2) 0.27015(16) 0.0285(8) Uani 1 1 d . . . . .
O7 O 0.10833(19) 0.3925(2) 0.20910(18) 0.0395(9) Uani 1 1 d . . . . .
O8 O 0.3350(2) 0.4930(3) 0.46634(18) 0.0456(10) Uani 1 1 d . . . . .
O9 O 0.1663(2) 0.4699(3) 0.02819(18) 0.0501(11) Uani 1 1 d . . . . .
O10 O 0.39669(19) 0.3940(2) 0.29012(17) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.1345(3) 0.7049(3) 0.3550(3) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.1410(3) 0.7928(3) 0.3408(2) 0.0275(11) Uani 1 1 d . . . . .
H2 H 0.0971 0.8237 0.3076 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2114(3) 0.8355(3) 0.3749(2) 0.0243(11) Uani 1 1 d . . . . .
C4 C 0.2746(3) 0.7902(3) 0.4239(2) 0.0243(11) Uani 1 1 d . . . . .
C5 C 0.2671(3) 0.7027(3) 0.4393(2) 0.0272(11) Uani 1 1 d . . . . .
H5 H 0.3106 0.6729 0.4741 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1977(3) 0.6586(3) 0.4050(2) 0.0270(11) Uani 1 1 d . . . . .
C7 C 0.4105(3) 0.7900(4) 0.5026(2) 0.0294(12) Uani 1 1 d . . . . .
H7A H 0.4185 0.7386 0.4800 0.035 Uiso 1 1 calc R U . . .
H7B H 0.4070 0.7688 0.5422 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4750(3) 0.8542(4) 0.5251(3) 0.0401(14) Uani 1 1 d . . . . .
H8A H 0.4653 0.9068 0.5454 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4794 0.8735 0.4855 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6343(3) 0.8604(5) 0.5777(3) 0.0514(16) Uani 1 1 d . . . . .
H9A H 0.6333 0.9226 0.5904 0.062 Uiso 1 1 calc R U . . .
H9B H 0.6852 0.8363 0.6110 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6276(3) 0.8596(4) 0.5073(3) 0.0483(15) Uani 1 1 d . . . . .
H10A H 0.6761 0.8801 0.5110 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5859 0.8995 0.4759 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6314(4) 0.7562(4) 0.4078(3) 0.0498(16) Uani 1 1 d . . . . .
H11A H 0.5932 0.7929 0.3699 0.060 Uiso 1 1 calc R U . . .
H11B H 0.6825 0.7834 0.4256 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6314(4) 0.6647(4) 0.3834(3) 0.0467(15) Uani 1 1 d . . . . .
H12A H 0.5803 0.6379 0.3668 0.056 Uiso 1 1 calc R U . . .
H12B H 0.6695 0.6287 0.4220 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5669(3) 0.6217(3) 0.2460(3) 0.0321(12) Uani 1 1 d . . . . .
H13A H 0.5766 0.6031 0.2092 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5507 0.5690 0.2613 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5029(3) 0.6887(3) 0.2181(3) 0.0284(12) Uani 1 1 d . . . . .
H14A H 0.4934 0.7098 0.2544 0.034 Uiso 1 1 calc R U . . .
H14B H 0.5161 0.7399 0.1989 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3675(3) 0.6905(3) 0.1347(2) 0.0240(11) Uani 1 1 d . . . . .
C16 C 0.3604(3) 0.7776(3) 0.1492(2) 0.0242(11) Uani 1 1 d . . . . .
H16 H 0.4045 0.8084 0.1821 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2914(3) 0.8203(3) 0.1172(2) 0.0233(11) Uani 1 1 d . . . . .
C18 C 0.2268(3) 0.7750(3) 0.0701(2) 0.0266(11) Uani 1 1 d . . . . .
C19 C 0.2328(3) 0.6866(3) 0.0547(2) 0.0266(11) Uani 1 1 d . . . . .
H19 H 0.1883 0.6560 0.0221 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3035(3) 0.6433(3) 0.0869(2) 0.0239(11) Uani 1 1 d . . . . .
C21 C 0.0906(3) 0.7785(3) -0.0115(2) 0.0309(12) Uani 1 1 d . . . . .
H21A H 0.0785 0.7264 0.0076 0.037 Uiso 1 1 calc R U . . .
H21B H 0.0967 0.7591 -0.0502 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0291(3) 0.8457(4) -0.0342(3) 0.0451(15) Uani 1 1 d . . . . .
H22A H 0.0434 0.8985 -0.0509 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0234 0.8637 0.0050 0.054 Uiso 1 1 calc R U . . .
C23 C -0.1251(3) 0.8481(5) -0.0755(3) 0.0520(16) Uani 1 1 d . . . . .
H23A H -0.1107 0.9100 -0.0607 0.062 Uiso 1 1 calc R U . . .
H23B H -0.1782 0.8477 -0.1145 0.062 Uiso 1 1 calc R U . . .
C24 C -0.1209(4) 0.7906(5) -0.0133(4) 0.074(2) Uani 1 1 d . U . . .
H24A H -0.0671 0.7786 0.0219 0.089 Uiso 1 1 calc R U . . .
H24B H -0.1484 0.7339 -0.0301 0.089 Uiso 1 1 calc R U . . .
C25 C -0.1307(12) 0.7878(12) 0.1028(9) 0.084(6) Uani 0.544(17) 1 d . U P A 1
H25A H -0.0740 0.7871 0.1262 0.100 Uiso 0.544(17) 1 calc R U P A 1
H25B H -0.1448 0.8198 0.1329 0.100 Uiso 0.544(17) 1 calc R U P A 1
C26 C -0.1549(13) 0.6999(16) 0.0989(11) 0.126(9) Uani 0.544(17) 1 d . U P A 1
H26A H -0.1205 0.6595 0.0925 0.152 Uiso 0.544(17) 1 calc R U P A 1
H26B H -0.2076 0.6925 0.0600 0.152 Uiso 0.544(17) 1 calc R U P A 1
C25X C -0.1905(7) 0.7803(8) 0.0615(6) 0.034(4) Uani 0.456(17) 1 d . U P A 2
H25C H -0.2268 0.8061 0.0741 0.041 Uiso 0.456(17) 1 calc R U P A 2
H25D H -0.2163 0.7302 0.0304 0.041 Uiso 0.456(17) 1 calc R U P A 2
C26X C -0.1199(9) 0.7468(10) 0.1255(8) 0.044(4) Uani 0.456(17) 1 d . U P A 2
H26C H -0.0891 0.7972 0.1536 0.053 Uiso 0.456(17) 1 calc R U P A 2
H26D H -0.0877 0.7114 0.1129 0.053 Uiso 0.456(17) 1 calc R U P A 2
C27 C -0.0599(3) 0.6318(4) 0.2330(3) 0.0430(15) Uani 1 1 d . . . . .
H27A H -0.0634 0.5937 0.2667 0.052 Uiso 1 1 calc R U . . .
H27B H -0.0435 0.5944 0.2068 0.052 Uiso 1 1 calc R U . . .
C28 C -0.0004(3) 0.7015(3) 0.2701(3) 0.0310(12) Uani 1 1 d . . . . .
H28A H 0.0113 0.7331 0.2382 0.037 Uiso 1 1 calc R U . . .
H28B H -0.0189 0.7448 0.2911 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2182(3) 0.9302(3) 0.3565(2) 0.0254(11) Uani 1 1 d . . . . .
H29A H 0.2600 0.9604 0.3967 0.031 Uiso 1 1 calc R U . . .
H29B H 0.1698 0.9621 0.3430 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2348(3) 0.9313(3) 0.2982(2) 0.0251(11) Uani 1 1 d . . . . .
C31 C 0.1761(3) 0.9325(3) 0.2308(2) 0.0239(11) Uani 1 1 d . . . . .
C32 C 0.1927(3) 0.9286(3) 0.1785(2) 0.0255(11) Uani 1 1 d . . . . .
H32 H 0.1519 0.9299 0.1326 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2680(3) 0.9230(3) 0.1918(2) 0.0222(10) Uani 1 1 d . . . . .
C34 C 0.3262(3) 0.9228(3) 0.2594(2) 0.0212(10) Uani 1 1 d . . . . .
C35 C 0.3099(3) 0.9259(3) 0.3119(2) 0.0247(11) Uani 1 1 d . . . . .
H35 H 0.3506 0.9243 0.3578 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0406(3) 0.9401(4) 0.1515(3) 0.0418(14) Uani 1 1 d . . . . .
H36A H -0.0080 0.9448 0.1513 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0402 0.8868 0.1270 0.063 Uiso 1 1 calc R U . . .
H36C H 0.0471 0.9920 0.1291 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4610(3) 0.9201(4) 0.3389(2) 0.0379(13) Uani 1 1 d . . . . .
H37A H 0.5101 0.9214 0.3400 0.057 Uiso 1 1 calc R U . . .
H37B H 0.4590 0.8679 0.3635 0.057 Uiso 1 1 calc R U . . .
H37C H 0.4558 0.9734 0.3607 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2844(3) 0.9168(3) 0.1340(2) 0.0243(11) Uani 1 1 d . . . . .
H38A H 0.3327 0.9483 0.1466 0.029 Uiso 1 1 calc R U . . .
H38B H 0.2426 0.9458 0.0931 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1908(3) 0.5641(3) 0.4212(2) 0.0285(11) Uani 1 1 d . . . . .
H39A H 0.1385 0.5535 0.4130 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2275 0.5527 0.4699 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1489(3) 0.4771(3) 0.3132(2) 0.0284(11) Uani 1 1 d . . . . .
H40 H 0.0988 0.5001 0.2963 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1628(3) 0.4203(3) 0.2727(2) 0.0273(11) Uani 1 1 d . . . . .
C42 C 0.2068(3) 0.5012(3) 0.3782(2) 0.0277(11) Uani 1 1 d . . . . .
C43 C 0.2369(3) 0.3860(3) 0.2970(2) 0.0254(11) Uani 1 1 d . . . . .
C44 C 0.2937(3) 0.4098(3) 0.3610(2) 0.0278(11) Uani 1 1 d . . . . .
H44 H 0.3439 0.3868 0.3782 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2794(3) 0.4670(3) 0.4013(2) 0.0282(11) Uani 1 1 d . . . . .
C46 C 0.4122(3) 0.4828(4) 0.4839(3) 0.0451(15) Uani 1 1 d . . . . .
H46A H 0.4453 0.5130 0.5271 0.068 Uiso 1 1 calc R U . . .
H46B H 0.4198 0.5084 0.4481 0.068 Uiso 1 1 calc R U . . .
H46C H 0.4252 0.4200 0.4888 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0331(3) 0.4293(4) 0.1818(3) 0.0402(14) Uani 1 1 d . . . . .
H47A H -0.0009 0.4043 0.1366 0.060 Uiso 1 1 calc R U . . .
H47B H 0.0356 0.4935 0.1781 0.060 Uiso 1 1 calc R U . . .
H47C H 0.0131 0.4153 0.2121 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2532(3) 0.3267(3) 0.2521(2) 0.0293(12) Uani 1 1 d . . . . .
H48A H 0.2984 0.2895 0.2810 0.035 Uiso 1 1 calc R U . . .
H48B H 0.2089 0.2872 0.2256 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2682(3) 0.3800(3) 0.2037(2) 0.0260(11) Uani 1 1 d . . . . .
C50 C 0.2103(3) 0.3985(3) 0.1382(2) 0.0301(12) Uani 1 1 d . . . . .
H50 H 0.1605 0.3751 0.1225 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2235(3) 0.4513(3) 0.0944(2) 0.0316(12) Uani 1 1 d . . . . .
C52 C 0.3531(3) 0.4681(3) 0.1810(2) 0.0262(11) Uani 1 1 d . . . . .
H52 H 0.4027 0.4916 0.1962 0.031 Uiso 1 1 calc R U . . .
C53 C 0.3406(3) 0.4155(3) 0.2254(2) 0.0250(11) Uani 1 1 d . . . . .
C54 C 0.4705(3) 0.4312(4) 0.3143(3) 0.0405(14) Uani 1 1 d . . . . .
H54A H 0.5051 0.4110 0.3609 0.061 Uiso 1 1 calc R U . . .
H54B H 0.4669 0.4956 0.3138 0.061 Uiso 1 1 calc R U . . .
H54C H 0.4905 0.4126 0.2848 0.061 Uiso 1 1 calc R U . . .
C55 C 0.0900(3) 0.4654(4) 0.0129(3) 0.0541(17) Uani 1 1 d . . . . .
H55A H 0.0566 0.4914 -0.0321 0.081 Uiso 1 1 calc R U . . .
H55B H 0.0842 0.4981 0.0473 0.081 Uiso 1 1 calc R U . . .
H55C H 0.0756 0.4036 0.0127 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3090(3) 0.5480(3) 0.0709(2) 0.0284(11) Uani 1 1 d . . . . .
H56A H 0.2710 0.5363 0.0225 0.034 Uiso 1 1 calc R U . . .
H56B H 0.3606 0.5366 0.0776 0.034 Uiso 1 1 calc R U . . .
C57 C 0.2946(3) 0.4863(3) 0.1153(2) 0.0248(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Hg1 I1 178.30(2) . . ?
C26 S1 C27 107.2(8) . . ?
C27 S1 C26X 95.6(5) . . ?
C25X S2 C24 99.7(5) . . ?
C24 S2 C25 93.4(6) . . ?
C23 S3 C22 99.8(3) . . ?
C9 S4 C8 102.0(3) . . ?
C10 S5 C11 100.2(3) . . ?
C13 S6 C12 101.6(3) . . ?
C1 O1 C28 118.3(4) . . ?
C18 O2 C21 120.0(4) . . ?
C4 O3 C7 118.9(4) . . ?
C15 O4 C14 117.4(4) . . ?
C31 O5 C36 118.3(4) . . ?
C34 O6 C37 116.7(4) . . ?
C41 O7 C47 116.8(4) . . ?
C45 O8 C46 117.3(4) . . ?
C51 O9 C55 118.2(4) . . ?
C53 O10 C54 117.6(4) . . ?
O1 C1 C2 123.3(5) . . ?
O1 C1 C6 115.7(4) . . ?
C2 C1 C6 121.0(5) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 C29 121.1(4) . . ?
C2 C3 C29 119.7(4) . . ?
O3 C4 C3 116.7(4) . . ?
O3 C4 C5 123.2(4) . . ?
C3 C4 C5 120.1(5) . . ?
C6 C5 C4 121.5(5) . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C39 121.0(4) . . ?
C1 C6 C39 121.2(5) . . ?
O3 C7 C8 106.7(4) . . ?
C7 C8 S4 108.5(4) . . ?
C10 C9 S4 117.6(4) . . ?
C9 C10 S5 108.2(4) . . ?
C12 C11 S5 107.5(4) . . ?
C11 C12 S6 111.9(4) . . ?
C14 C13 S6 112.8(3) . . ?
O4 C14 C13 106.1(4) . . ?
C16 C15 O4 123.8(4) . . ?
C16 C15 C20 120.5(5) . . ?
O4 C15 C20 115.6(4) . . ?
C17 C16 C15 121.6(4) . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 C38 121.0(4) . . ?
C18 C17 C38 119.7(4) . . ?
O2 C18 C17 117.3(4) . . ?
O2 C18 C19 122.8(4) . . ?
C17 C18 C19 120.0(5) . . ?
C20 C19 C18 120.8(5) . . ?
C15 C20 C19 117.9(4) . . ?
C15 C20 C56 121.9(4) . . ?
C19 C20 C56 120.2(4) . . ?
O2 C21 C22 105.9(4) . . ?
C21 C22 S3 110.9(4) . . ?
C24 C23 S3 110.1(4) . . ?
C23 C24 S2 103.8(5) . . ?
C26 C25 S2 120.8(16) . . ?
C25 C26 S1 107.3(16) . . ?
C26X C25X S2 111.7(10) . . ?
C25X C26X S1 108.8(10) . . ?
C28 C27 S1 113.2(4) . . ?
O1 C28 C27 106.9(4) . . ?
C3 C29 C30 109.8(4) . . ?
C31 C30 C35 118.6(5) . . ?
C31 C30 C29 121.4(4) . . ?
C35 C30 C29 119.9(4) . . ?
O5 C31 C30 116.6(4) . . ?
O5 C31 C32 123.1(4) . . ?
C30 C31 C32 120.2(5) . . ?
C31 C32 C33 121.5(4) . . ?
C34 C33 C32 117.7(4) . . ?
C34 C33 C38 121.9(4) . . ?
C32 C33 C38 120.4(4) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 O6 123.3(4) . . ?
C33 C34 O6 115.6(4) . . ?
C34 C35 C30 120.9(5) . . ?
C33 C38 C17 111.3(4) . . ?
C6 C39 C42 111.7(4) . . ?
C41 C40 C42 121.6(5) . . ?
O7 C41 C40 124.6(4) . . ?
O7 C41 C43 115.5(4) . . ?
C40 C41 C43 119.9(4) . . ?
C45 C42 C40 117.8(5) . . ?
C45 C42 C39 121.4(4) . . ?
C40 C42 C39 120.8(4) . . ?
C44 C43 C41 118.4(4) . . ?
C44 C43 C48 121.4(4) . . ?
C41 C43 C48 120.2(4) . . ?
C43 C44 C45 121.4(5) . . ?
C42 C45 O8 115.6(4) . . ?
C42 C45 C44 121.0(4) . . ?
O8 C45 C44 123.4(5) . . ?
C49 C48 C43 111.2(4) . . ?
C50 C49 C53 118.2(4) . . ?
C50 C49 C48 121.4(4) . . ?
C53 C49 C48 120.3(4) . . ?
C49 C50 C51 121.2(5) . . ?
C57 C51 O9 117.0(5) . . ?
C57 C51 C50 120.9(4) . . ?
O9 C51 C50 122.1(5) . . ?
C57 C52 C53 121.4(4) . . ?
O10 C53 C49 116.4(4) . . ?
O10 C53 C52 123.7(4) . . ?
C49 C53 C52 119.9(4) . . ?
C57 C56 C20 111.9(4) . . ?
C51 C57 C52 118.3(5) . . ?
C51 C57 C56 121.8(4) . . ?
C52 C57 C56 119.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I2 2.5555(6) . ?
Hg1 I1 2.5642(6) . ?
S1 C26 1.76(2) . ?
S1 C27 1.780(5) . ?
S1 C26X 1.912(15) . ?
S2 C25X 1.736(11) . ?
S2 C24 1.793(6) . ?
S2 C25 1.970(17) . ?
S3 C23 1.803(6) . ?
S3 C22 1.810(6) . ?
S4 C9 1.809(6) . ?
S4 C8 1.811(5) . ?
S5 C10 1.800(6) . ?
S5 C11 1.829(6) . ?
S6 C13 1.789(5) . ?
S6 C12 1.807(6) . ?
O1 C1 1.389(6) . ?
O1 C28 1.431(6) . ?
O2 C18 1.371(6) . ?
O2 C21 1.427(6) . ?
O3 C4 1.371(6) . ?
O3 C7 1.424(6) . ?
O4 C15 1.394(6) . ?
O4 C14 1.439(6) . ?
O5 C31 1.387(6) . ?
O5 C36 1.415(6) . ?
O6 C34 1.389(6) . ?
O6 C37 1.422(6) . ?
O7 C41 1.370(6) . ?
O7 C47 1.434(6) . ?
O8 C45 1.390(6) . ?
O8 C46 1.410(6) . ?
O9 C51 1.388(6) . ?
O9 C55 1.400(7) . ?
O10 C53 1.369(6) . ?
O10 C54 1.420(6) . ?
C1 C2 1.394(7) . ?
C1 C6 1.397(7) . ?
C2 C3 1.390(7) . ?
C3 C4 1.383(7) . ?
C3 C29 1.520(6) . ?
C4 C5 1.399(7) . ?
C5 C6 1.386(7) . ?
C6 C39 1.504(7) . ?
C7 C8 1.496(7) . ?
C9 C10 1.534(8) . ?
C11 C12 1.493(8) . ?
C13 C14 1.510(7) . ?
C15 C16 1.386(7) . ?
C15 C20 1.396(7) . ?
C16 C17 1.367(7) . ?
C17 C18 1.384(7) . ?
C17 C38 1.537(6) . ?
C18 C19 1.406(7) . ?
C19 C20 1.398(7) . ?
C20 C56 1.507(6) . ?
C21 C22 1.485(7) . ?
C23 C24 1.624(10) . ?
C25 C26 1.41(3) . ?
C25X C26X 1.52(2) . ?
C27 C28 1.502(7) . ?
C29 C30 1.521(6) . ?
C30 C31 1.388(7) . ?
C30 C35 1.389(7) . ?
C31 C32 1.388(7) . ?
C32 C33 1.395(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.509(6) . ?
C34 C35 1.387(7) . ?
C39 C42 1.509(7) . ?
C40 C41 1.388(7) . ?
C40 C42 1.394(7) . ?
C41 C43 1.409(7) . ?
C42 C45 1.386(7) . ?
C43 C44 1.373(7) . ?
C43 C48 1.514(6) . ?
C44 C45 1.391(7) . ?
C48 C49 1.513(6) . ?
C49 C50 1.382(7) . ?
C49 C53 1.394(7) . ?
C50 C51 1.403(7) . ?
C51 C57 1.372(7) . ?
C52 C57 1.387(6) . ?
C52 C53 1.406(7) . ?
C56 C57 1.507(6) . ?
