#------------------------------------------------------------------------------
#$Date: 2022-04-20 02:10:13 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710069.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_7710069
loop_
_publ_author_name
'Viau, Lydie'
'Knorr, Michael'
'Knauer, Lena'
'Brieger, Lukas'
'Strohman, Carsten'
_publ_section_title
;
 2,2’-Ethylenebis(1,3-dithiane) as polydentate m2-, m4- and
 m5-assembling ligand for the construction of sulphur-rich Cu(I), Hg(II)
 and heterometallic Cu(I)/Hg(II) coordination polymers featuring uncommon
 network architectures
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00800A
_journal_year                    2022
_chemical_formula_moiety         'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_sum            'C22 H38 Cu2 Hg2 I6 N4 S4'
_chemical_formula_weight         1776.46
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.914(3)
_cell_angle_beta                 95.043(5)
_cell_angle_gamma                94.515(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8483(8)
_cell_length_b                   14.9259(16)
_cell_length_c                   15.2501(13)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.66
_cell_volume                     2098.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            732333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.924
_exptl_absorpt_correction_T_max  0.5699
_exptl_absorpt_correction_T_min  0.2777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.4873.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+1.6135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14710
_reflns_number_total             15174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00800a2.cif
_cod_data_source_block           mo_c0176_0m
_cod_database_code               7710069
_shelx_shelxl_version_number     2018/3
_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   0.261
_shelx_estimated_absorpt_t_min   0.183
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I4A) = Uanis(I4B)
3. Others
 Sof(C9B)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=1-FVAR(1)
 Sof(C9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=FVAR(1)
 Sof(Hg1B)=Sof(Hg2B)=Sof(I2B)=Sof(I3B)=Sof(I4B)=Sof(I5B)=Sof(I6B)=1-FVAR(2)
 Sof(Hg1A)=Sof(Hg2A)=Sof(I2A)=Sof(I3A)=Sof(I4A)=Sof(I5A)=Sof(I6A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C10B(H10A,
 H10B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C21(H21A,H21B), C10A(H10C,H10D)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11B(H11A,H11B,H11C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C11A(H11D,H11E,H11F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Hg1A Hg 0.80717(16) 0.78310(10) 0.64587(9) 0.01963(10) Uani 0.697(4) 1 d . . P A
1
Hg1B Hg 0.8017(4) 0.7893(2) 0.6367(2) 0.0190(2) Uani 0.303(4) 1 d . . P A 2
Hg2B Hg 0.6718(4) 0.7051(3) 0.3641(2) 0.0206(3) Uani 0.303(4) 1 d . . P A 2
I1 I 0.99948(2) 0.93986(2) 0.69974(2) 0.01987(2) Uani 1 1 d . . . . .
I2B I 0.6686(4) 0.7294(3) 0.7707(3) 0.0209(4) Uani 0.303(4) 1 d . . P A 2
I3B I 0.8798(3) 0.6415(2) 0.4900(2) 0.0242(6) Uani 0.303(4) 1 d . . P A 2
I4B I 0.5915(3) 0.8354(2) 0.5181(2) 0.01549(9) Uani 0.303(4) 1 d . . P A 2
I5B I 0.48500(14) 0.55026(8) 0.29063(12) 0.01650(16) Uani 0.303(4) 1 d . . P A 2
I6B I 0.8137(2) 0.77182(14) 0.25014(14) 0.0238(2) Uani 0.303(4) 1 d . . P A 2
Cu1 Cu 1.21308(2) 0.87986(2) 0.78072(2) 0.01843(4) Uani 1 1 d . . . . .
Cu2 Cu 0.28022(2) 0.62267(2) 0.21641(2) 0.01873(4) Uani 1 1 d . . . . .
S1 S 1.36680(4) 1.01439(3) 0.82667(3) 0.01321(6) Uani 1 1 d . . . . .
S2 S 1.66705(4) 1.07595(3) 0.88634(3) 0.01889(7) Uani 1 1 d . . . . .
S3 S 0.12807(4) 0.48752(3) 0.17298(3) 0.01356(6) Uani 1 1 d . . . . .
S4 S -0.17076(4) 0.42272(3) 0.11110(3) 0.01876(7) Uani 1 1 d . . . . .
N1 N 1.13704(17) 0.83945(12) 0.87806(11) 0.0227(3) Uani 1 1 d . . . . .
N2 N 1.2743(2) 0.77404(13) 0.68169(15) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.22640(18) 0.72248(12) 0.32333(12) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.35323(17) 0.66537(12) 0.11963(12) 0.0232(3) Uani 1 1 d . . . . .
C1 C 1.52882(16) 0.98179(11) 0.86895(11) 0.0141(2) Uani 1 1 d . . . . .
H1 H 1.550830 0.923252 0.820205 0.017 Uiso 1 1 calc R U . . .
C2 C 1.41133(17) 1.01955(12) 0.71525(11) 0.0167(3) Uani 1 1 d . . . . .
H2A H 1.434904 0.956268 0.677832 0.020 Uiso 1 1 calc R U . . .
H2B H 1.330110 1.033483 0.680930 0.020 Uiso 1 1 calc R U . . .
C3 C 1.53106(19) 1.09440(13) 0.72423(12) 0.0207(3) Uani 1 1 d . . . . .
H3A H 1.508767 1.157354 0.763443 0.025 Uiso 1 1 calc R U . . .
H3B H 1.542506 1.097903 0.661538 0.025 Uiso 1 1 calc R U . . .
C4 C 1.66632(18) 1.07428(15) 0.76678(13) 0.0225(3) Uani 1 1 d . . . . .
H4A H 1.740118 1.122354 0.764768 0.027 Uiso 1 1 calc R U . . .
H4B H 1.687832 1.010982 0.727837 0.027 Uiso 1 1 calc R U . . .
C5 C 1.51605(17) 0.95858(11) 0.95851(11) 0.0153(3) Uani 1 1 d . . . . .
H5A H 1.603109 0.936644 0.976663 0.018 Uiso 1 1 calc R U . . .
H5B H 1.442717 0.905028 0.945270 0.018 Uiso 1 1 calc R U . . .
C6 C 1.07752(18) 0.81874(13) 0.93092(13) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.9960(2) 0.79615(15) 0.99800(14) 0.0239(3) Uani 1 1 d . . . . .
H7A H 1.057989 0.789645 1.049791 0.029 Uiso 1 1 calc R U . . .
H7B H 0.938569 0.734449 0.967056 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9045(3) 0.87330(19) 1.03703(16) 0.0370(5) Uani 1 1 d . . . . .
H8A H 0.842667 0.879497 0.985854 0.055 Uiso 1 1 calc R U . . .
H8B H 0.961397 0.934080 1.069097 0.055 Uiso 1 1 calc R U . . .
H8C H 0.850348 0.856113 1.081315 0.055 Uiso 1 1 calc R U . . .
C9B C 1.2780(4) 0.7097(3) 0.6072(3) 0.0193(8) Uani 0.493(5) 1 d . . P B 2
C10B C 1.2932(4) 0.6290(3) 0.5245(3) 0.0209(7) Uani 0.493(5) 1 d . . P B 2
H10A H 1.307912 0.652692 0.472144 0.025 Uiso 0.493(5) 1 calc R U P B 2
H10B H 1.207091 0.584979 0.506529 0.025 Uiso 0.493(5) 1 calc R U P B 2
C11B C 1.4125(4) 0.5741(3) 0.5402(3) 0.0240(8) Uani 0.493(5) 1 d . . P B 2
H11A H 1.411383 0.516718 0.485649 0.036 Uiso 0.493(5) 1 calc R U P B 2
H11B H 1.403299 0.555755 0.595738 0.036 Uiso 0.493(5) 1 calc R U P B 2
H11C H 1.499398 0.614613 0.549245 0.036 Uiso 0.493(5) 1 calc R U P B 2
C12 C -0.03457(16) 0.51830(11) 0.12979(11) 0.0143(2) Uani 1 1 d . . . . .
H12 H -0.058335 0.576608 0.177984 0.017 Uiso 1 1 calc R U . . .
C13 C 0.08327(18) 0.48105(12) 0.28380(11) 0.0176(3) Uani 1 1 d . . . . .
H13A H 0.164734 0.467670 0.318339 0.021 Uiso 1 1 calc R U . . .
H13B H 0.058128 0.543782 0.321372 0.021 Uiso 1 1 calc R U . . .
C14 C -0.03518(19) 0.40479(13) 0.27344(12) 0.0198(3) Uani 1 1 d . . . . .
H14A H -0.011180 0.342405 0.234118 0.024 Uiso 1 1 calc R U . . .
H14B H -0.047204 0.400534 0.335799 0.024 Uiso 1 1 calc R U . . .
C15 C -0.17038(18) 0.42371(14) 0.23030(12) 0.0212(3) Uani 1 1 d . . . . .
H15A H -0.193329 0.486573 0.269253 0.025 Uiso 1 1 calc R U . . .
H15B H -0.243438 0.374892 0.231785 0.025 Uiso 1 1 calc R U . . .
C16 C -0.01981(17) 0.54094(12) 0.04020(11) 0.0158(3) Uani 1 1 d . . . . .
H16A H 0.050645 0.596370 0.054355 0.019 Uiso 1 1 calc R U . . .
H16B H -0.107905 0.559772 0.019412 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1898(2) 0.77602(14) 0.38675(14) 0.0275(4) Uani 1 1 d . . . . .
C18 C 0.1455(3) 0.84547(16) 0.46777(16) 0.0406(6) Uani 1 1 d . . . . .
H18A H 0.177324 0.831178 0.524690 0.049 Uiso 1 1 calc R U . . .
H18B H 0.043971 0.839736 0.461171 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2005(2) 0.94643(14) 0.47884(14) 0.0267(4) Uani 1 1 d . . . . .
H19A H 0.171786 0.960179 0.421793 0.040 Uiso 1 1 calc R U . . .
H19B H 0.300873 0.953697 0.490050 0.040 Uiso 1 1 calc R U . . .
H19C H 0.164359 0.990895 0.531862 0.040 Uiso 1 1 calc R U . . .
C20 C 0.41951(19) 0.68295(14) 0.06827(14) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.5119(2) 0.70103(16) 0.00464(17) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.554796 0.767930 0.030284 0.034 Uiso 1 1 calc R U . . .
H21B H 0.458600 0.692082 -0.056329 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6226(3) 0.6349(2) -0.00958(18) 0.0410(6) Uani 1 1 d . . . . .
H22A H 0.681135 0.647362 -0.054081 0.061 Uiso 1 1 calc R U . . .
H22B H 0.580291 0.568650 -0.034099 0.061 Uiso 1 1 calc R U . . .
H22C H 0.678334 0.645927 0.050222 0.061 Uiso 1 1 calc R U . . .
Hg2A Hg 0.68931(16) 0.70355(11) 0.36300(10) 0.02056(12) Uani 0.697(4) 1 d . . P
A 1
I2A I 0.69016(18) 0.73404(14) 0.77437(13) 0.02058(17) Uani 0.697(4) 1 d . . P A
1
I3A I 0.87889(11) 0.63741(9) 0.48849(8) 0.01623(18) Uani 0.697(4) 1 d . . P A 1
I4A I 0.57978(14) 0.82663(9) 0.51997(10) 0.01549(9) Uani 0.697(4) 1 d . . P A 1
I5A I 0.50395(8) 0.54800(3) 0.26771(9) 0.02263(13) Uani 0.697(4) 1 d . . P A 1
I6A I 0.84670(12) 0.78383(5) 0.26692(7) 0.02476(10) Uani 0.697(4) 1 d . . P A 1
C9A C 1.3306(4) 0.7108(2) 0.6451(3) 0.0184(7) Uani 0.507(5) 1 d . . P B 1
C10A C 1.3820(4) 0.6257(2) 0.5853(2) 0.0203(8) Uani 0.507(5) 1 d . . P B 1
H10C H 1.371394 0.574327 0.612929 0.024 Uiso 0.507(5) 1 calc R U P B 1
H10D H 1.481063 0.640075 0.582454 0.024 Uiso 0.507(5) 1 calc R U P B 1
C11A C 1.3069(4) 0.5911(3) 0.4873(3) 0.0229(8) Uani 0.507(5) 1 d . . P B 1
H11D H 1.335695 0.529575 0.451965 0.034 Uiso 0.507(5) 1 calc R U P B 1
H11E H 1.328655 0.637642 0.456238 0.034 Uiso 0.507(5) 1 calc R U P B 1
H11F H 1.207835 0.583657 0.490193 0.034 Uiso 0.507(5) 1 calc R U P B 1
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
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
I1 Hg1A I3A 110.81(6) . . ?
I1 Hg1A I4A 105.29(4) . . ?
I2A Hg1A I1 119.06(6) . . ?
I2A Hg1A I3A 119.01(7) . . ?
I2A Hg1A I4A 107.37(7) . . ?
I3A Hg1A I4A 90.05(5) . . ?
I1 Hg1B I2B 118.34(13) . . ?
I1 Hg1B I3B 111.44(14) . . ?
I1 Hg1B I4B 107.62(11) . . ?
I2B Hg1B I4B 107.48(16) . . ?
I3B Hg1B I2B 114.87(14) . . ?
I3B Hg1B I4B 93.85(12) . . ?
I4B Hg2B I3B 90.73(14) . . ?
I5B Hg2B I3B 103.06(13) . . ?
I5B Hg2B I4B 111.94(13) . . ?
I5B Hg2B I6B 119.71(13) . . ?
I6B Hg2B I3B 107.80(12) . . ?
I6B Hg2B I4B 117.95(15) . . ?
Cu1 I1 Hg1A 102.42(3) . . ?
Cu1 I1 Hg1B 106.07(6) . . ?
Hg1B I3B Hg2B 85.06(12) . . ?
Hg2B I4B Hg1B 89.95(14) . . ?
Cu2 I5B Hg2B 101.39(9) . . ?
S1 Cu1 I1 100.539(15) . . ?
N1 Cu1 I1 104.49(5) . . ?
N1 Cu1 S1 117.88(5) . . ?
N1 Cu1 N2 113.12(7) . . ?
N2 Cu1 I1 106.64(7) . . ?
N2 Cu1 S1 112.34(6) . . ?
S3 Cu2 I5B 95.81(3) . . ?
S3 Cu2 I5A 97.865(19) . . ?
N3 Cu2 I5B 104.52(6) . . ?
N3 Cu2 S3 111.25(5) . . ?
N3 Cu2 I5A 111.18(6) . . ?
N4 Cu2 I5B 106.66(7) . . ?
N4 Cu2 S3 119.11(5) . . ?
N4 Cu2 N3 116.11(7) . . ?
N4 Cu2 I5A 98.53(6) . . ?
C1 S1 Cu1 106.70(5) . . ?
C2 S1 Cu1 101.62(6) . . ?
C2 S1 C1 98.61(7) . . ?
C1 S2 C4 99.20(8) . . ?
C12 S3 Cu2 106.64(5) . . ?
C13 S3 Cu2 103.04(6) . . ?
C13 S3 C12 98.80(8) . . ?
C12 S4 C15 99.01(8) . . ?
C6 N1 Cu1 171.48(17) . . ?
C9B N2 Cu1 162.2(3) . . ?
C9A N2 Cu1 161.2(3) . . ?
C17 N3 Cu2 175.50(17) . . ?
C20 N4 Cu2 165.88(17) . . ?
S1 C1 H1 108.1 . . ?
S2 C1 S1 110.63(8) . . ?
S2 C1 H1 108.1 . . ?
C5 C1 S1 110.78(11) . . ?
C5 C1 S2 111.11(11) . . ?
C5 C1 H1 108.1 . . ?
S1 C2 H2A 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 113.60(11) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.61(15) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
S2 C4 H4A 108.7 . . ?
S2 C4 H4B 108.7 . . ?
C3 C4 S2 114.36(13) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C1 C5 C5 115.03(16) . 2_877 ?
C1 C5 H5A 108.5 . . ?
C1 C5 H5B 108.5 . . ?
C5 C5 H5A 108.5 2_877 . ?
C5 C5 H5B 108.5 2_877 . ?
H5A C5 H5B 107.5 . . ?
N1 C6 C7 176.7(2) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.13(18) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9B C10B 173.7(4) . . ?
C9B C10B H10A 109.0 . . ?
C9B C10B H10B 109.0 . . ?
C9B C10B C11B 112.8(4) . . ?
H10A C10B H10B 107.8 . . ?
C11B C10B H10A 109.0 . . ?
C11B C10B H10B 109.0 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
S3 C12 H12 108.4 . . ?
S4 C12 S3 110.69(8) . . ?
S4 C12 H12 108.4 . . ?
C16 C12 S3 109.95(11) . . ?
C16 C12 S4 111.06(11) . . ?
C16 C12 H12 108.4 . . ?
S3 C13 H13A 108.9 . . ?
S3 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 S3 113.34(11) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.61(15) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S4 C15 H15A 108.6 . . ?
S4 C15 H15B 108.6 . . ?
C14 C15 S4 114.57(12) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C12 C16 C16 114.80(17) . 2_565 ?
C12 C16 H16A 108.6 . . ?
C12 C16 H16B 108.6 . . ?
C16 C16 H16A 108.6 2_565 . ?
C16 C16 H16B 108.6 2_565 . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C18 178.9(2) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.11(18) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 175.6(2) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.36(19) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
I4A Hg2A I3A 91.23(6) . . ?
I5A Hg2A I3A 105.34(6) . . ?
I5A Hg2A I4A 110.88(5) . . ?
I6A Hg2A I3A 107.16(5) . . ?
I6A Hg2A I4A 118.10(6) . . ?
I6A Hg2A I5A 119.26(5) . . ?
Hg1A I3A Hg2A 89.31(5) . . ?
Hg2A I4A Hg1A 87.91(6) . . ?
Cu2 I5A Hg2A 104.47(4) . . ?
N2 C9A C10A 169.8(4) . . ?
C9A C10A H10C 109.2 . . ?
C9A C10A H10D 109.2 . . ?
C9A C10A C11A 112.1(3) . . ?
H10C C10A H10D 107.9 . . ?
C11A C10A H10C 109.2 . . ?
C11A C10A H10D 109.2 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 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
Hg1A I1 2.7421(14) . ?
Hg1A I2A 2.627(3) . ?
Hg1A I3A 2.8538(19) . ?
Hg1A I4A 3.067(2) . ?
Hg1B I1 2.711(3) . ?
Hg1B I2B 2.858(6) . ?
Hg1B I3B 2.799(5) . ?
Hg1B I4B 2.898(5) . ?
Hg2B I3B 3.095(5) . ?
Hg2B I4B 2.744(5) . ?
Hg2B I5B 2.696(4) . ?
Hg2B I6B 2.701(4) . ?
I1 Cu1 2.7035(3) . ?
I5B Cu2 2.6928(11) . ?
Cu1 S1 2.2885(5) . ?
Cu1 N1 1.9578(17) . ?
Cu1 N2 1.9756(18) . ?
Cu2 S3 2.2883(5) . ?
Cu2 N3 1.9648(17) . ?
Cu2 N4 1.9560(17) . ?
Cu2 I5A 2.7125(6) . ?
S1 C1 1.8285(16) . ?
S1 C2 1.8154(16) . ?
S2 C1 1.8144(17) . ?
S2 C4 1.8148(18) . ?
S3 C12 1.8268(16) . ?
S3 C13 1.8139(17) . ?
S4 C12 1.8120(17) . ?
S4 C15 1.8128(18) . ?
N1 C6 1.142(2) . ?
N2 C9B 1.233(4) . ?
N2 C9A 1.142(4) . ?
N3 C17 1.144(3) . ?
N4 C20 1.142(3) . ?
C1 H1 1.0000 . ?
C1 C5 1.527(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C5 1.532(3) 2_877 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.459(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9B C10B 1.463(6) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.530(5) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C16 1.526(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C16 1.529(3) 2_565 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.459(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.459(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Hg2A I3A 3.0017(19) . ?
Hg2A I4A 2.861(2) . ?
Hg2A I5A 2.7411(16) . ?
Hg2A I6A 2.6890(16) . ?
C9A C10A 1.461(5) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.514(5) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
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
Cu1 S1 C1 S2 169.05(6) . . . . ?
Cu1 S1 C1 C5 -67.28(11) . . . . ?
Cu1 S1 C2 C3 -170.76(11) . . . . ?
Cu1 N2 C9A C10A 156.4(16) . . . . ?
Cu2 S3 C12 S4 -170.65(6) . . . . ?
Cu2 S3 C12 C16 66.27(11) . . . . ?
Cu2 S3 C13 C14 170.92(11) . . . . ?
S1 C1 C5 C5 -62.5(2) . . . 2_877 ?
S1 C2 C3 C4 64.77(18) . . . . ?
S2 C1 C5 C5 60.9(2) . . . 2_877 ?
S3 C12 C16 C16 60.5(2) . . . 2_565 ?
S3 C13 C14 C15 -64.67(18) . . . . ?
S4 C12 C16 C16 -62.4(2) . . . 2_565 ?
N2 C9A C10A C11A 14(2) . . . . ?
C1 S1 C2 C3 -61.62(14) . . . . ?
C1 S2 C4 C3 59.77(15) . . . . ?
C2 S1 C1 S2 64.09(9) . . . . ?
C2 S1 C1 C5 -172.24(11) . . . . ?
C2 C3 C4 S2 -63.66(19) . . . . ?
C4 S2 C1 S1 -63.14(10) . . . . ?
C4 S2 C1 C5 173.38(12) . . . . ?
C12 S3 C13 C14 61.44(14) . . . . ?
C12 S4 C15 C14 -59.90(15) . . . . ?
C13 S3 C12 S4 -64.12(9) . . . . ?
C13 S3 C12 C16 172.81(11) . . . . ?
C13 C14 C15 S4 63.94(18) . . . . ?
C15 S4 C12 S3 62.99(10) . . . . ?
C15 S4 C12 C16 -174.57(11) . . . . ?
