#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:02:15 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704622.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_7704622
loop_
_publ_author_name
'Raju, Saravanan'
'Singh, Harkesh B.'
'Butcher, Ray J.'
_publ_section_title
;
 Metallophilic interactions: observations of the shortest
 metallophilicinteractions between closed shell
 (d¹⁰d¹⁰, d¹⁰d⁸,
 d⁸d⁸) metal ions [MM' M = Hg(ii) and Pd(ii) and M'
 = Cu(i), Ag(i), Au(i), and Pd(ii)].
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9099
_journal_page_last               9117
_journal_paper_doi               10.1039/d0dt01008a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H26 Cu0.94 Hg1.06 N4 O2, Cl O4'
_chemical_formula_sum            'C24 H26 Cl Cu0.94 Hg1.06 N4 O6'
_chemical_formula_weight         774.63
_chemical_name_common            'C24 H26 Cl Cu Hg1.05 N4 O6'
_chemical_name_systematic        'C24 H26 Cl Cu Hg1.05 N4 O6'
_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-2018/3
_audit_update_record
;
2019-02-21 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0191(3)
_cell_length_b                   8.10240(10)
_cell_length_c                   22.9207(5)
_cell_measurement_reflns_used    26516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0770
_cell_measurement_theta_min      2.1330
_cell_volume                     2520.11(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37026
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    7.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       prism
_exptl_crystal_F_000             1501
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0246
_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)+(0.0259P)²+5.6501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4207
_reflns_number_total             4398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01008a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704622--7704632.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704622
_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.
;
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 0.55302(2) 0.65800(2) 0.46004(2) 0.02096(7) Uani 1 1 d . . . . .
Hg1B Hg 0.3906(6) 0.6178(12) 0.4212(4) 0.0328(19) Uani 0.0647(18) 1 d . U P . .
Cu1 Cu 0.35692(9) 0.6128(2) 0.41285(9) 0.0227(3) Uani 0.9353(18) 1 d . U P . .
O5 O 0.2347(3) 0.4193(4) 0.42253(18) 0.0480(9) Uani 1 1 d D . . . .
C19 C 0.1449(3) 0.4429(6) 0.4154(2) 0.0433(12) Uani 1 1 d D . . . .
H19 H 0.115767 0.532356 0.390340 0.052 Uiso 1 1 calc R U . . .
N3 N 0.0876(3) 0.3535(4) 0.43979(18) 0.0356(9) Uani 1 1 d D . . . .
C20 C -0.0169(4) 0.3855(7) 0.4307(3) 0.0595(16) Uani 1 1 d D . . . .
H20A H -0.054703 0.301632 0.403810 0.089 Uiso 1 1 calc R U . . .
H20B H -0.032509 0.495000 0.412680 0.089 Uiso 1 1 calc R U . . .
H20C H -0.033978 0.381675 0.469633 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1260(4) 0.2096(7) 0.4760(3) 0.0585(16) Uani 1 1 d D . . . .
H21A H 0.094855 0.109783 0.455584 0.088 Uiso 1 1 calc R U . . .
H21B H 0.111606 0.218857 0.515514 0.088 Uiso 1 1 calc R U . . .
H21C H 0.197450 0.203152 0.481148 0.088 Uiso 1 1 calc R U . . .
O6 O 0.2328(4) 0.7490(9) 0.3487(3) 0.0368(16) Uani 0.763(7) 1 d D U P A 1
C22 C 0.1822(4) 0.7765(6) 0.2969(2) 0.0323(13) Uani 0.763(7) 1 d D U P A 1
H22 H 0.176055 0.690127 0.268168 0.039 Uiso 0.763(7) 1 calc R U P A 1
N4 N 0.1365(5) 0.9151(6) 0.2788(2) 0.0295(13) Uani 0.763(7) 1 d D U P A 1
C23 C 0.0646(6) 0.9297(9) 0.2212(3) 0.053(2) Uani 0.763(7) 1 d D U P A 1
H23A H 0.061303 0.825585 0.199061 0.080 Uiso 0.763(7) 1 calc R U P A 1
H23B H 0.084138 1.018888 0.197789 0.080 Uiso 0.763(7) 1 calc R U P A 1
H23C H -0.000208 0.954468 0.227993 0.080 Uiso 0.763(7) 1 calc R U P A 1
C24 C 0.1456(5) 1.0560(7) 0.3191(3) 0.0430(17) Uani 0.763(7) 1 d D U P A 1
H23D H 0.196894 1.033922 0.356004 0.064 Uiso 0.763(7) 1 calc R U P A 1
H23E H 0.082599 1.074984 0.329210 0.064 Uiso 0.763(7) 1 calc R U P A 1
H23F H 0.163378 1.154130 0.299132 0.064 Uiso 0.763(7) 1 calc R U P A 1
O6A O 0.2556(16) 0.755(3) 0.3395(9) 0.038(3) Uani 0.237(7) 1 d D U P A 2
C22A C 0.2010(12) 0.873(2) 0.3436(6) 0.034(2) Uani 0.237(7) 1 d D U P A 2
H22A H 0.199783 0.908929 0.382898 0.041 Uiso 0.237(7) 1 calc R U P A 2
N4A N 0.1450(17) 0.9507(18) 0.2976(6) 0.032(3) Uani 0.237(7) 1 d D U P A 2
C23A C 0.1124(17) 1.1192(18) 0.3013(10) 0.042(4) Uani 0.237(7) 1 d D U P A 2
H00A H 0.134384 1.187476 0.271824 0.063 Uiso 0.237(7) 1 calc R U P A 2
H00B H 0.140560 1.162226 0.341924 0.063 Uiso 0.237(7) 1 calc R U P A 2
H00C H 0.040357 1.121923 0.292584 0.063 Uiso 0.237(7) 1 calc R U P A 2
C24A C 0.1086(14) 0.868(2) 0.2401(6) 0.035(4) Uani 0.237(7) 1 d D U P A 2
H24A H 0.126065 0.932381 0.208149 0.052 Uiso 0.237(7) 1 calc R U P A 2
H24B H 0.036772 0.857056 0.231464 0.052 Uiso 0.237(7) 1 calc R U P A 2
H24C H 0.138359 0.757812 0.241879 0.052 Uiso 0.237(7) 1 calc R U P A 2
N1 N 0.3452(2) 0.7503(4) 0.48270(16) 0.0238(7) Uani 1 1 d . . . . .
N2 N 0.4023(3) 0.4870(4) 0.35050(15) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.5184(3) 0.7942(5) 0.52914(18) 0.0205(8) Uani 1 1 d . . . . .
C2 C 0.5900(3) 0.8671(5) 0.57406(19) 0.0258(9) Uani 1 1 d . . . . .
H2 H 0.657358 0.851585 0.574600 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5657(3) 0.9639(5) 0.61908(19) 0.0299(10) Uani 1 1 d . . . . .
H3 H 0.616565 1.014507 0.649062 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4708(4) 0.9856(5) 0.6201(2) 0.0330(11) Uani 1 1 d . . . . .
H4 H 0.455322 1.048840 0.651402 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3938(3) 0.9147(5) 0.5747(2) 0.0270(9) Uani 1 1 d . . . . .
C6 C 0.4185(3) 0.8191(5) 0.52822(18) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.2528(3) 0.7765(6) 0.4840(2) 0.0335(10) Uani 1 1 d . . . . .
H7 H 0.202106 0.732252 0.452211 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2250(4) 0.8664(6) 0.5298(2) 0.0385(12) Uani 1 1 d . . . . .
H8 H 0.157314 0.878338 0.529134 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2944(4) 0.9351(6) 0.5744(2) 0.0352(11) Uani 1 1 d . . . . .
H9 H 0.276482 0.996603 0.605309 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5789(3) 0.5260(5) 0.38780(19) 0.0229(9) Uani 1 1 d . . . . .
C11 C 0.6712(3) 0.4997(5) 0.3800(2) 0.0312(10) Uani 1 1 d . . . . .
H11 H 0.726329 0.545209 0.408345 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6871(4) 0.4061(6) 0.3309(2) 0.0377(12) Uani 1 1 d . . . . .
H12 H 0.752099 0.390987 0.326357 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6094(4) 0.3383(5) 0.2903(2) 0.0346(11) Uani 1 1 d . . . . .
H13 H 0.620263 0.273389 0.258090 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5123(3) 0.3639(5) 0.29584(19) 0.0263(9) Uani 1 1 d . . . . .
C15 C 0.4970(3) 0.4590(5) 0.34469(18) 0.0227(9) Uani 1 1 d . . . . .
C16 C 0.4295(4) 0.2959(5) 0.2542(2) 0.0329(11) Uani 1 1 d . . . . .
H16 H 0.438362 0.229195 0.221882 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3380(4) 0.3262(5) 0.2606(2) 0.0335(11) Uani 1 1 d . . . . .
H17 H 0.281741 0.282849 0.232575 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3276(3) 0.4227(5) 0.3091(2) 0.0294(10) Uani 1 1 d . . . . .
H18 H 0.262772 0.443737 0.312825 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0808(2) 0.8695(4) 0.35550(18) 0.0307(8) Uani 0.696(7) 1 d D U P B 1
O1 O -0.1533(5) 0.7591(9) 0.3673(3) 0.041(2) Uani 0.696(7) 1 d D U P B 1
O2 O -0.0980(5) 1.0314(7) 0.3730(4) 0.070(2) Uani 0.696(7) 1 d D U P B 1
O3 O 0.0146(4) 0.8147(9) 0.3839(4) 0.071(2) Uani 0.696(7) 1 d D U P B 1
O4 O -0.0926(4) 0.8820(9) 0.2913(3) 0.0636(18) Uani 0.696(7) 1 d D U P B 1
Cl1A Cl -0.0733(6) 0.8497(11) 0.3662(4) 0.043(2) Uani 0.304(7) 1 d D U P B 2
O1A O -0.1542(10) 0.7457(18) 0.3694(7) 0.044(5) Uani 0.304(7) 1 d D U P B 2
O2A O -0.0345(10) 0.9279(18) 0.4221(5) 0.072(3) Uani 0.304(7) 1 d D U P B 2
O3A O -0.0012(10) 0.7599(14) 0.3469(8) 0.057(3) Uani 0.304(7) 1 d D U P B 2
O4A O -0.1085(9) 0.9842(16) 0.3253(6) 0.062(3) Uani 0.304(7) 1 d D U P B 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
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
C10 Hg1 C1 176.42(16) . . ?
C10 Hg1 Hg1B 88.4(3) . . ?
C1 Hg1 Hg1B 88.4(3) . . ?
C10 Hg1 Cu1 88.56(12) . . ?
C1 Hg1 Cu1 88.20(12) . . ?
Hg1B Hg1 Cu1 0.6(3) . . ?
C10 Hg1 Hg1B 104.1(2) . 3_666 ?
C1 Hg1 Hg1B 78.18(19) . 3_666 ?
Hg1B Hg1 Hg1B 103.1(2) . 3_666 ?
Cu1 Hg1 Hg1B 103.60(17) . 3_666 ?
N2 Hg1B N1 166.6(5) . . ?
N2 Hg1B Hg1 96.7(4) . . ?
N1 Hg1B Hg1 96.5(4) . . ?
N2 Hg1B O6A 80.3(6) . . ?
N1 Hg1B O6A 88.6(6) . . ?
Hg1 Hg1B O6A 135.7(8) . . ?
N2 Hg1B O6 85.9(3) . . ?
N1 Hg1B O6 82.1(3) . . ?
Hg1 Hg1B O6 142.8(5) . . ?
N2 Hg1B Hg1 104.4(4) . 3_666 ?
N1 Hg1B Hg1 81.0(3) . 3_666 ?
Hg1 Hg1B Hg1 76.9(2) . 3_666 ?
O6 Hg1B Hg1 138.4(4) . 3_666 ?
N2 Cu1 N1 166.43(16) . . ?
N2 Cu1 O6A 88.9(5) . . ?
N1 Cu1 O6A 98.7(6) . . ?
N2 Cu1 O6 96.6(2) . . ?
N1 Cu1 O6 92.5(2) . . ?
N2 Cu1 O5 95.60(15) . . ?
N1 Cu1 O5 95.01(15) . . ?
O6A Cu1 O5 94.2(7) . . ?
O6 Cu1 O5 85.9(2) . . ?
N2 Cu1 Hg1 83.14(11) . . ?
N1 Cu1 Hg1 83.33(11) . . ?
O6A Cu1 Hg1 128.4(7) . . ?
O6 Cu1 Hg1 136.8(2) . . ?
O5 Cu1 Hg1 137.26(12) . . ?
C19 O5 Cu1 128.1(3) . . ?
O5 C19 N3 124.7(4) . . ?
O5 C19 H19 117.7 . . ?
N3 C19 H19 117.7 . . ?
C19 N3 C20 123.1(4) . . ?
C19 N3 C21 120.6(4) . . ?
C20 N3 C21 116.2(4) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O6 Cu1 150.6(5) . . ?
C22 O6 Hg1B 149.9(5) . . ?
Cu1 O6 Hg1B 6.6(2) . . ?
O6 C22 N4 125.1(5) . . ?
O6 C22 H22 117.5 . . ?
N4 C22 H22 117.5 . . ?
C22 N4 C23 122.1(5) . . ?
C22 N4 C24 121.0(4) . . ?
C23 N4 C24 116.3(4) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H23D 109.5 . . ?
N4 C24 H23E 109.5 . . ?
H23D C24 H23E 109.5 . . ?
N4 C24 H23F 109.5 . . ?
H23D C24 H23F 109.5 . . ?
H23E C24 H23F 109.5 . . ?
C22A O6A Cu1 128.9(13) . . ?
C22A O6A Hg1B 129.4(13) . . ?
Cu1 O6A Hg1B 7.9(3) . . ?
O6A C22A N4A 124.4(7) . . ?
O6A C22A H22A 117.8 . . ?
N4A C22A H22A 117.8 . . ?
C22A N4A C23A 122.7(5) . . ?
C22A N4A C24A 120.8(5) . . ?
C23A N4A C24A 116.4(5) . . ?
N4A C23A H00A 109.5 . . ?
N4A C23A H00B 109.5 . . ?
H00A C23A H00B 109.5 . . ?
N4A C23A H00C 109.5 . . ?
H00A C23A H00C 109.5 . . ?
H00B C23A H00C 109.5 . . ?
N4A C24A H24A 109.5 . . ?
N4A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
N4A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C7 N1 C6 117.8(4) . . ?
C7 N1 Cu1 112.8(3) . . ?
C6 N1 Cu1 129.5(3) . . ?
C7 N1 Hg1B 126.1(4) . . ?
C6 N1 Hg1B 116.1(4) . . ?
Cu1 N1 Hg1B 13.4(2) . . ?
C18 N2 C15 117.9(4) . . ?
C18 N2 Hg1B 125.6(4) . . ?
C15 N2 Hg1B 116.5(4) . . ?
C18 N2 Cu1 112.2(3) . . ?
C15 N2 Cu1 129.9(3) . . ?
Hg1B N2 Cu1 13.4(2) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 Hg1 122.0(3) . . ?
C6 C1 Hg1 119.0(3) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C9 C5 C4 121.9(4) . . ?
C9 C5 C6 119.2(4) . . ?
C4 C5 C6 118.9(4) . . ?
N1 C6 C1 120.0(4) . . ?
N1 C6 C5 120.4(4) . . ?
C1 C6 C5 119.5(4) . . ?
N1 C7 C8 123.7(4) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C5 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C5 C9 H9 120.5 . . ?
C11 C10 C15 118.5(4) . . ?
C11 C10 Hg1 123.0(3) . . ?
C15 C10 Hg1 118.6(3) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C16 121.8(4) . . ?
C13 C14 C15 119.4(4) . . ?
C16 C14 C15 118.8(4) . . ?
N2 C15 C14 120.2(4) . . ?
N2 C15 C10 119.8(4) . . ?
C14 C15 C10 120.0(4) . . ?
C17 C16 C14 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C14 C16 H16 120.1 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 124.5(4) . . ?
N2 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
O3 Cl1 O2 111.9(6) . . ?
O3 Cl1 O1 110.7(4) . . ?
O2 Cl1 O1 110.4(4) . . ?
O3 Cl1 O4 110.3(5) . . ?
O2 Cl1 O4 104.0(5) . . ?
O1 Cl1 O4 109.3(3) . . ?
O3A Cl1A O2A 112.0(7) . . ?
O3A Cl1A O1A 110.7(5) . . ?
O2A Cl1A O1A 110.4(5) . . ?
O3A Cl1A O4A 110.0(6) . . ?
O2A Cl1A O4A 104.0(6) . . ?
O1A Cl1A O4A 109.4(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
Hg1 C10 2.078(4) . ?
Hg1 C1 2.085(4) . ?
Hg1 Hg1B 2.251(8) . ?
Hg1 Cu1 2.7146(12) . ?
Hg1 Hg1B 3.456(9) 3_666 ?
Hg1B N2 1.978(10) . ?
Hg1B N1 1.998(10) . ?
Hg1B O6A 2.558(17) . ?
Hg1B O6 2.634(9) . ?
Cu1 N2 1.985(4) . ?
Cu1 N1 1.991(4) . ?
Cu1 O6A 2.230(14) . ?
Cu1 O6 2.263(4) . ?
Cu1 O5 2.373(4) . ?
O5 C19 1.244(5) . ?
C19 N3 1.308(5) . ?
C19 H19 0.9500 . ?
N3 C20 1.450(6) . ?
N3 C21 1.453(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O6 C22 1.241(5) . ?
C22 N4 1.307(5) . ?
C22 H22 0.9500 . ?
N4 C23 1.450(6) . ?
N4 C24 1.453(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H23D 0.9800 . ?
C24 H23E 0.9800 . ?
C24 H23F 0.9800 . ?
O6A C22A 1.243(6) . ?
C22A N4A 1.308(5) . ?
C22A H22A 0.9500 . ?
N4A C23A 1.449(6) . ?
N4A C24A 1.453(6) . ?
C23A H00A 0.9800 . ?
C23A H00B 0.9800 . ?
C23A H00C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N1 C7 1.320(5) . ?
N1 C6 1.385(5) . ?
N2 C18 1.330(6) . ?
N2 C15 1.385(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.404(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.349(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(6) . ?
C4 H4 0.9500 . ?
C5 C9 1.400(6) . ?
C5 C6 1.429(6) . ?
C7 C8 1.412(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.343(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.366(6) . ?
C10 C15 1.421(6) . ?
C11 C12 1.422(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(7) . ?
C13 H13 0.9500 . ?
C14 C16 1.416(7) . ?
C14 C15 1.420(6) . ?
C16 C17 1.350(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Cl1 O3 1.405(5) . ?
Cl1 O2 1.410(6) . ?
Cl1 O1 1.429(4) . ?
Cl1 O4 1.442(6) . ?
Cl1A O3A 1.405(6) . ?
Cl1A O2A 1.410(6) . ?
Cl1A O1A 1.429(4) . ?
Cl1A O4A 1.442(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 O3A 0.95 2.50 3.411(13) 160.3 . yes
C20 H20A O2 0.98 2.33 3.243(8) 154.2 1_545 yes
C21 H21A O2A 0.98 2.31 3.225(13) 154.5 1_545 yes
C21 H21B O1 0.98 2.61 3.526(10) 156.0 3_566 yes
C21 H21B Cl1A 0.98 2.95 3.899(10) 164.7 3_566 yes
C21 H21B O1A 0.98 2.57 3.484(17) 155.4 3_566 yes
C21 H21B O2A 0.98 2.33 3.139(14) 140.0 3_566 yes
C23 H23C O4 0.98 2.25 3.060(11) 139.0 . yes
C23A H00C O4A 0.98 2.64 3.46(3) 141.5 . yes
C7 H7 O6 0.95 2.52 3.050(8) 115.4 . yes
C17 H17 O1 0.95 2.54 3.431(9) 156.5 2_545 yes
C17 H17 O1A 0.95 2.58 3.476(17) 157.5 2_545 yes
C18 H18 O5 0.95 2.65 3.187(6) 116.4 . yes
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 O5 C19 N3 -155.8(4) . . . . ?
O5 C19 N3 C20 179.5(5) . . . . ?
O5 C19 N3 C21 -3.3(8) . . . . ?
Cu1 O6 C22 N4 -153.4(9) . . . . ?
Hg1B O6 C22 N4 -140.3(10) . . . . ?
O6 C22 N4 C23 -168.7(7) . . . . ?
O6 C22 N4 C24 2.8(11) . . . . ?
Cu1 O6A C22A N4A 178.7(19) . . . . ?
Hg1B O6A C22A N4A 168.6(19) . . . . ?
O6A C22A N4A C23A -156(3) . . . . ?
O6A C22A N4A C24A 27(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
Hg1 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C9 -179.9(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C7 N1 C6 C1 179.7(4) . . . . ?
Cu1 N1 C6 C1 -0.3(5) . . . . ?
Hg1B N1 C6 C1 0.2(5) . . . . ?
C7 N1 C6 C5 0.1(6) . . . . ?
Cu1 N1 C6 C5 -179.9(3) . . . . ?
Hg1B N1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 N1 178.5(3) . . . . ?
Hg1 C1 C6 N1 1.5(5) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
Hg1 C1 C6 C5 -178.9(3) . . . . ?
C9 C5 C6 N1 1.3(6) . . . . ?
C4 C5 C6 N1 -179.0(4) . . . . ?
C9 C5 C6 C1 -178.3(4) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C6 N1 C7 C8 -1.8(7) . . . . ?
Cu1 N1 C7 C8 178.2(4) . . . . ?
Hg1B N1 C7 C8 177.6(5) . . . . ?
N1 C7 C8 C9 2.1(8) . . . . ?
C7 C8 C9 C5 -0.5(7) . . . . ?
C4 C5 C9 C8 179.2(4) . . . . ?
C6 C5 C9 C8 -1.1(6) . . . . ?
C15 C10 C11 C12 -0.8(6) . . . . ?
Hg1 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C12 C13 C14 C16 179.6(4) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C18 N2 C15 C14 -0.2(5) . . . . ?
Hg1B N2 C15 C14 178.9(4) . . . . ?
Cu1 N2 C15 C14 179.9(3) . . . . ?
C18 N2 C15 C10 179.8(4) . . . . ?
Hg1B N2 C15 C10 -1.2(5) . . . . ?
Cu1 N2 C15 C10 -0.1(5) . . . . ?
C13 C14 C15 N2 179.3(4) . . . . ?
C16 C14 C15 N2 -1.3(6) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C16 C14 C15 C10 178.8(4) . . . . ?
C11 C10 C15 N2 -178.4(4) . . . . ?
Hg1 C10 C15 N2 2.0(5) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
Hg1 C10 C15 C14 -178.0(3) . . . . ?
C13 C14 C16 C17 -178.7(4) . . . . ?
C15 C14 C16 C17 1.9(6) . . . . ?
C14 C16 C17 C18 -1.0(6) . . . . ?
C15 N2 C18 C17 1.1(6) . . . . ?
Hg1B N2 C18 C17 -177.9(5) . . . . ?
Cu1 N2 C18 C17 -179.0(4) . . . . ?
C16 C17 C18 N2 -0.5(7) . . . . ?
