#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117115.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_7117115
loop_
_publ_author_name
'Mahmood Azizpoor Fard'
'Florian Weigend'
'John F. Corrigan'
_publ_section_title
;
 Simple but effective: thermally stable Cu-ESiMe3via NHC ligation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8361
_journal_paper_doi               10.1039/C5cc00940E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C58 H80 Cl8 Cu2 Hg N4 S2'
_chemical_formula_weight         1508.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.026(3)
_cell_length_b                   16.803(3)
_cell_length_c                   16.264(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.66
_cell_volume                     3405.5(14)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.247
_diffrn_reflns_theta_max         24.247
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.108
_refine_diff_density_max         3.273
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0890P)²+15.0081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             5492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00940e2.cif
_cod_data_source_block           b15257[Compound4]
_cod_original_cell_volume        3405.6(14)
_cod_database_code               7117115
#BEGIN Tags that were not found in dictionaries:
_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   0.415
_shelx_estimated_absorpt_t_max   0.718
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.5000 0.5000 0.5000 0.02055(18) Uani 1 2 d S . P . .
Cu1 Cu 0.37028(8) 0.44746(5) 0.32074(6) 0.0238(3) Uani 1 1 d . . . . .
S1 S 0.41883(16) 0.56265(11) 0.37105(13) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.2278(6) 0.3107(4) 0.2630(4) 0.0306(16) Uani 1 1 d . . . . .
N2 N 0.3783(6) 0.2963(5) 0.2348(5) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.3234(7) 0.3470(5) 0.2714(5) 0.0295(19) Uani 1 1 d . . . . .
C2 C 0.2215(9) 0.2383(6) 0.2207(7) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.1625 0.2025 0.2061 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3182(9) 0.2293(6) 0.2043(7) 0.053(3) Uani 1 1 d . . . . .
H3A H 0.3398 0.1850 0.1770 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1447(6) 0.3393(5) 0.2976(5) 0.0274(18) Uani 1 1 d . . . . .
C5 C 0.0665(7) 0.3878(6) 0.2447(6) 0.040(2) Uani 1 1 d . . . . .
C6 C -0.0143(9) 0.4108(7) 0.2781(9) 0.061(3) Uani 1 1 d . . . . .
H6A H -0.0701 0.4435 0.2441 0.073 Uiso 1 1 calc R U . . .
C7 C -0.0181(8) 0.3890(8) 0.3575(10) 0.067(4) Uani 1 1 d . . . . .
H7A H -0.0752 0.4071 0.3781 0.081 Uiso 1 1 calc R U . . .
C8 C 0.0623(9) 0.3396(7) 0.4094(8) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.0586 0.3237 0.4646 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1471(7) 0.3139(5) 0.3802(6) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.4901(8) 0.3093(6) 0.2319(7) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.5006(9) 0.3503(7) 0.1619(8) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.6076(9) 0.3640(9) 0.1596(9) 0.071(4) Uani 1 1 d . . . . .
H12A H 0.6202 0.3926 0.1131 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6912(10) 0.3363(9) 0.2237(10) 0.077(4) Uani 1 1 d . . . . .
H13A H 0.7621 0.3454 0.2210 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6768(10) 0.2959(9) 0.2918(10) 0.081(5) Uani 1 1 d . . . . .
H14A H 0.7380 0.2784 0.3359 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5716(9) 0.2788(8) 0.2992(8) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.1169(13) 0.5023(7) 0.1650(11) 0.078(4) Uani 1 1 d . U . . .
H16A H 0.1129 0.5226 0.1076 0.118 Uiso 1 1 calc R U . . .
H16B H 0.1917 0.5033 0.2011 0.118 Uiso 1 1 calc R U . . .
H16C H 0.0732 0.5359 0.1909 0.118 Uiso 1 1 calc R U . . .
C17 C 0.0740(10) 0.4151(7) 0.1575(8) 0.063(3) Uani 1 1 d . U . . .
H17A H 0.1264 0.3801 0.1404 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0337(11) 0.4088(9) 0.0893(9) 0.085(4) Uani 1 1 d . U . . .
H18A H -0.0528 0.3526 0.0782 0.128 Uiso 1 1 calc R U . . .
H18B H -0.0291 0.4341 0.0362 0.128 Uiso 1 1 calc R U . . .
H18C H -0.0887 0.4356 0.1095 0.128 Uiso 1 1 calc R U . . .
C19 C 0.2911(13) 0.2996(9) 0.5213(9) 0.090(4) Uani 1 1 d . U . . .
H19A H 0.2990 0.3570 0.5143 0.135 Uiso 1 1 calc R U . . .
H19B H 0.3621 0.2755 0.5450 0.135 Uiso 1 1 calc R U . . .
H19C H 0.2477 0.2902 0.5605 0.135 Uiso 1 1 calc R U . . .
C20 C 0.2359(9) 0.2624(6) 0.4343(7) 0.051(3) Uani 1 1 d . U . . .
H20A H 0.2914 0.2594 0.4030 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1987(12) 0.1777(8) 0.4405(11) 0.089(4) Uani 1 1 d . U . . .
H21A H 0.1671 0.1563 0.3826 0.134 Uiso 1 1 calc R U . . .
H21B H 0.1449 0.1772 0.4719 0.134 Uiso 1 1 calc R U . . .
H21C H 0.2601 0.1448 0.4711 0.134 Uiso 1 1 calc R U . . .
C22 C 0.3935(14) 0.4714(10) 0.0926(11) 0.089(5) Uani 1 1 d . . . . .
H22A H 0.4010 0.4879 0.1518 0.134 Uiso 1 1 calc R U . . .
H22B H 0.3223 0.4867 0.0557 0.134 Uiso 1 1 calc R U . . .
H22C H 0.4488 0.4975 0.0722 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4065(9) 0.3801(7) 0.0894(7) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.3401 0.3556 0.0974 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4138(11) 0.3540(10) 0.0013(8) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.4092 0.2959 -0.0029 0.121 Uiso 1 1 calc R U . . .
H24B H 0.4823 0.3718 -0.0059 0.121 Uiso 1 1 calc R U . . .
H24C H 0.3546 0.3777 -0.0436 0.121 Uiso 1 1 calc R U . . .
C26 C 0.5567(10) 0.2355(8) 0.3745(8) 0.066(3) Uani 1 1 d . . . . .
H26A H 0.4801 0.2338 0.3748 0.079 Uiso 0.5 1 calc R U P A 1
H26B H 0.4823 0.2140 0.3517 0.079 Uiso 0.5 1 calc R U P B 2
C25 C 0.633(2) 0.2803(13) 0.4567(16) 0.068(8) Uani 0.5 1 d . . P C 1
H25A H 0.6240 0.3380 0.4489 0.103 Uiso 0.5 1 calc R U P C 1
H25B H 0.7081 0.2662 0.4632 0.103 Uiso 0.5 1 calc R U P C 1
H25C H 0.6142 0.2641 0.5083 0.103 Uiso 0.5 1 calc R U P C 1
C27 C 0.600(3) 0.1548(16) 0.361(2) 0.088(10) Uani 0.5 1 d . . P C 1
H27A H 0.5574 0.1333 0.3051 0.132 Uiso 0.5 1 calc R U P C 1
H27B H 0.5952 0.1187 0.4068 0.132 Uiso 0.5 1 calc R U P C 1
H27C H 0.6749 0.1599 0.3611 0.132 Uiso 0.5 1 calc R U P C 1
C25A C 0.552(2) 0.2788(17) 0.4540(19) 0.073(8) Uiso 0.5 1 d . . P C 2
H25D H 0.4901 0.3149 0.4398 0.109 Uiso 0.5 1 calc R U P C 2
H25E H 0.6180 0.3096 0.4770 0.109 Uiso 0.5 1 calc R U P C 2
H25F H 0.5446 0.2403 0.4971 0.109 Uiso 0.5 1 calc R U P C 2
C27A C 0.623(3) 0.160(2) 0.408(2) 0.080(11) Uiso 0.5 1 d . . P C 2
H27D H 0.5988 0.1353 0.4531 0.121 Uiso 0.5 1 calc R U P C 2
H27E H 0.6994 0.1741 0.4305 0.121 Uiso 0.5 1 calc R U P C 2
H27F H 0.6145 0.1220 0.3601 0.121 Uiso 0.5 1 calc R U P C 2
Cl1S Cl 0.7690(3) 0.4713(3) 0.4543(2) 0.0823(11) Uani 1 1 d . . . . .
C1S C 0.8282(8) 0.4595(6) 0.5638(7) 0.049(3) Uani 1 1 d . . . . .
H1SA H 0.7765 0.4330 0.5890 0.059 Uiso 1 1 calc R U . . .
H1SB H 0.8442 0.5127 0.5906 0.059 Uiso 1 1 calc R U . . .
Cl2S Cl 0.9476(2) 0.40317(18) 0.5888(2) 0.0600(8) Uani 1 1 d . . . . .
C2S C 0.6283(9) 0.5919(8) 0.2732(8) 0.061(3) Uani 1 1 d . . . . .
H2SA H 0.6281 0.5910 0.3340 0.074 Uiso 0.8 1 calc R U P D 1
H2SB H 0.5836 0.5468 0.2436 0.074 Uiso 0.8 1 calc R U P D 1
H2SC H 0.6857 0.6073 0.3255 0.074 Uiso 0.2 1 calc R U P E 2
H2SD H 0.5730 0.5640 0.2932 0.074 Uiso 0.2 1 calc R U P E 2
Cl3S Cl 0.5694(2) 0.6804(2) 0.2264(2) 0.0650(8) Uani 1 1 d . . . . .
Cl4S Cl 0.7576(4) 0.5775(3) 0.2694(4) 0.0892(16) Uani 0.8 1 d . . P F 1
Cl5S Cl 0.6738(17) 0.5334(13) 0.2312(14) 0.087(5) Uiso 0.2 1 d . . P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'
Cl Cl 0.1484 0.1585 '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
S1 Hg1 S1 180.00(10) . 3_666
S1 Hg1 Cu1 135.83(5) . 3_666
S1 Hg1 Cu1 44.17(5) 3_666 3_666
S1 Hg1 Cu1 44.17(5) . .
S1 Hg1 Cu1 135.83(5) 3_666 .
Cu1 Hg1 Cu1 180.0 3_666 .
C1 Cu1 S1 177.5(3) . .
C1 Cu1 Hg1 133.3(3) . .
S1 Cu1 Hg1 49.23(6) . .
Cu1 S1 Hg1 86.60(7) . .
C1 N1 C2 111.3(7) . .
C1 N1 C4 125.7(7) . .
C2 N1 C4 122.9(7) . .
C1 N2 C3 110.7(8) . .
C1 N2 C10 124.6(7) . .
C3 N2 C10 124.6(8) . .
N2 C1 N1 105.0(7) . .
N2 C1 Cu1 126.9(6) . .
N1 C1 Cu1 128.1(6) . .
C3 C2 N1 105.6(9) . .
C3 C2 H2A 127.2 . .
N1 C2 H2A 127.2 . .
C2 C3 N2 107.4(8) . .
C2 C3 H3A 126.3 . .
N2 C3 H3A 126.3 . .
C5 C4 C9 125.4(8) . .
C5 C4 N1 116.9(8) . .
C9 C4 N1 117.6(8) . .
C6 C5 C4 115.3(10) . .
C6 C5 C17 123.3(10) . .
C4 C5 C17 121.3(9) . .
C7 C6 C5 123.1(11) . .
C7 C6 H6A 118.5 . .
C5 C6 H6A 118.5 . .
C6 C7 C8 120.2(10) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.2(11) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C8 C9 C4 115.7(9) . .
C8 C9 C20 122.0(10) . .
C4 C9 C20 122.3(9) . .
C11 C10 C15 127.2(10) . .
C11 C10 N2 115.8(9) . .
C15 C10 N2 117.0(10) . .
C10 C11 C12 116.0(12) . .
C10 C11 C23 123.9(10) . .
C12 C11 C23 120.1(11) . .
C13 C12 C11 119.9(13) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 122.0(12) . .
C12 C13 H13A 119.0 . .
C14 C13 H13A 119.0 . .
C13 C14 C15 121.9(14) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C10 C15 C14 113.0(13) . .
C10 C15 C26 125.4(10) . .
C14 C15 C26 121.6(12) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C5 111.4(10) . .
C18 C17 C16 110.9(10) . .
C5 C17 C16 109.2(11) . .
C18 C17 H17A 108.4 . .
C5 C17 H17A 108.4 . .
C16 C17 H17A 108.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C20 C21 111.9(10) . .
C9 C20 C19 112.5(10) . .
C21 C20 C19 113.4(11) . .
C9 C20 H20A 106.1 . .
C21 C20 H20A 106.1 . .
C19 C20 H20A 106.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C11 C23 C24 112.2(10) . .
C11 C23 C22 111.9(10) . .
C24 C23 C22 110.7(12) . .
C11 C23 H23A 107.2 . .
C24 C23 H23A 107.2 . .
C22 C23 H23A 107.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 C26 C25A 121.4(15) . .
C15 C26 C27 100.0(18) . .
C15 C26 C27A 119.6(17) . .
C25A C26 C27A 105.0(19) . .
C15 C26 C25 105.0(14) . .
C27 C26 C25 112.2(18) . .
C15 C26 H26A 112.9 . .
C27 C26 H26A 112.9 . .
C25 C26 H26A 112.9 . .
C15 C26 H26B 102.5 . .
C25A C26 H26B 102.5 . .
C27A C26 H26B 102.5 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C25A H25D 109.5 . .
C26 C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C26 C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C26 C27A H27D 109.5 . .
C26 C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C26 C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
Cl1S C1S Cl2S 113.4(6) . .
Cl1S C1S H1SA 108.9 . .
Cl2S C1S H1SA 108.9 . .
Cl1S C1S H1SB 108.9 . .
Cl2S C1S H1SB 108.9 . .
H1SA C1S H1SB 107.7 . .
Cl5S C2S Cl3S 124.9(12) . .
Cl4S C2S Cl3S 114.5(7) . .
Cl4S C2S H2SA 108.6 . .
Cl3S C2S H2SA 108.6 . .
Cl4S C2S H2SB 108.6 . .
Cl3S C2S H2SB 108.6 . .
H2SA C2S H2SB 107.6 . .
Cl5S C2S H2SC 106.1 . .
Cl3S C2S H2SC 106.1 . .
Cl5S C2S H2SD 106.1 . .
Cl3S C2S H2SD 106.1 . .
H2SC C2S H2SD 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.309(2) .
Hg1 S1 2.309(2) 3_666
Hg1 Cu1 3.0440(13) 3_666
Hg1 Cu1 3.0440(13) .
Cu1 C1 1.892(8) .
Cu1 S1 2.125(2) .
N1 C1 1.358(11) .
N1 C2 1.388(11) .
N1 C4 1.440(11) .
N2 C1 1.356(11) .
N2 C3 1.379(12) .
N2 C10 1.486(12) .
C2 C3 1.369(14) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 C5 1.390(12) .
C4 C9 1.401(13) .
C5 C6 1.373(16) .
C5 C17 1.521(15) .
C6 C7 1.356(18) .
C6 H6A 0.9500 .
C7 C8 1.409(18) .
C7 H7A 0.9500 .
C8 C9 1.392(14) .
C8 H8A 0.9500 .
C9 C20 1.506(14) .
C10 C11 1.371(16) .
C10 C15 1.383(16) .
C11 C12 1.424(15) .
C11 C23 1.517(16) .
C12 C13 1.351(19) .
C12 H12A 0.9500 .
C13 C14 1.36(2) .
C13 H13A 0.9500 .
C14 C15 1.438(18) .
C14 H14A 0.9500 .
C15 C26 1.485(18) .
C16 C17 1.561(16) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.517(16) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.521(17) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.516(16) .
C20 H20A 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.55(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.527(16) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C25A 1.50(3) .
C26 C27 1.51(3) .
C26 C27A 1.55(4) .
C26 C25 1.60(3) .
C26 H26A 1.0000 .
C26 H26B 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
Cl1S C1S 1.733(12) .
C1S Cl2S 1.764(10) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl5S 1.42(2) .
C2S Cl4S 1.721(11) .
C2S Cl3S 1.744(12) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S H2SC 0.9900 .
C2S H2SD 0.9900 .
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
C3 N2 C1 N1 -0.1(11) . . . .
C10 N2 C1 N1 -177.3(9) . . . .
C3 N2 C1 Cu1 -178.9(8) . . . .
C10 N2 C1 Cu1 3.9(14) . . . .
C2 N1 C1 N2 -0.8(10) . . . .
C4 N1 C1 N2 175.5(8) . . . .
C2 N1 C1 Cu1 178.0(7) . . . .
C4 N1 C1 Cu1 -5.7(13) . . . .
Hg1 Cu1 C1 N2 -87.4(8) . . . .
Hg1 Cu1 C1 N1 94.0(8) . . . .
C1 N1 C2 C3 1.5(12) . . . .
C4 N1 C2 C3 -175.0(9) . . . .
N1 C2 C3 N2 -1.5(13) . . . .
C1 N2 C3 C2 1.0(13) . . . .
C10 N2 C3 C2 178.2(10) . . . .
C1 N1 C4 C5 91.5(10) . . . .
C2 N1 C4 C5 -92.6(10) . . . .
C1 N1 C4 C9 -90.6(10) . . . .
C2 N1 C4 C9 85.3(11) . . . .
C9 C4 C5 C6 -0.8(14) . . . .
N1 C4 C5 C6 176.9(8) . . . .
C9 C4 C5 C17 177.2(9) . . . .
N1 C4 C5 C17 -5.1(13) . . . .
C4 C5 C6 C7 0.7(16) . . . .
C17 C5 C6 C7 -177.1(11) . . . .
C5 C6 C7 C8 -0.9(18) . . . .
C6 C7 C8 C9 1.1(17) . . . .
C7 C8 C9 C4 -1.0(14) . . . .
C7 C8 C9 C20 178.8(10) . . . .
C5 C4 C9 C8 0.9(13) . . . .
N1 C4 C9 C8 -176.8(8) . . . .
C5 C4 C9 C20 -178.9(9) . . . .
N1 C4 C9 C20 3.5(12) . . . .
C1 N2 C10 C11 -89.6(12) . . . .
C3 N2 C10 C11 93.7(13) . . . .
C1 N2 C10 C15 90.7(12) . . . .
C3 N2 C10 C15 -86.0(13) . . . .
C15 C10 C11 C12 -1.4(17) . . . .
N2 C10 C11 C12 179.0(9) . . . .
C15 C10 C11 C23 178.4(10) . . . .
N2 C10 C11 C23 -1.2(15) . . . .
C10 C11 C12 C13 0.7(18) . . . .
C23 C11 C12 C13 -179.0(12) . . . .
C11 C12 C13 C14 -1(2) . . . .
C12 C13 C14 C15 1(2) . . . .
C11 C10 C15 C14 1.7(16) . . . .
N2 C10 C15 C14 -178.7(9) . . . .
C11 C10 C15 C26 179.2(11) . . . .
N2 C10 C15 C26 -1.2(16) . . . .
C13 C14 C15 C10 -1.5(18) . . . .
C13 C14 C15 C26 -179.2(12) . . . .
C6 C5 C17 C18 -45.8(15) . . . .
C4 C5 C17 C18 136.5(11) . . . .
C6 C5 C17 C16 77.0(14) . . . .
C4 C5 C17 C16 -100.7(12) . . . .
C8 C9 C20 C21 73.0(14) . . . .
C4 C9 C20 C21 -107.2(12) . . . .
C8 C9 C20 C19 -55.9(14) . . . .
C4 C9 C20 C19 123.8(12) . . . .
C10 C11 C23 C24 -128.0(12) . . . .
C12 C11 C23 C24 51.7(15) . . . .
C10 C11 C23 C22 106.9(13) . . . .
C12 C11 C23 C22 -73.4(14) . . . .
C10 C15 C26 C25A -89(2) . . . .
C14 C15 C26 C25A 88.5(19) . . . .
C10 C15 C26 C27 115.7(18) . . . .
C14 C15 C26 C27 -67.0(19) . . . .
C10 C15 C26 C27A 137.0(19) . . . .
C14 C15 C26 C27A -46(2) . . . .
C10 C15 C26 C25 -127.9(14) . . . .
C14 C15 C26 C25 49.4(16) . . . .
