#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014186
loop_
_publ_author_name
'Harvey, Miguel Angel'
'Baggio, Sergio'
'Ibañez, Andrés'
'Baggio, Ricardo'
_publ_section_title
;Bis(acetato-κ²O,O')(2,9-dimethyl-1,10-phenanthroline-κ²N,N')mercury(II)
 in two differently hydrated crystal forms
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m382
_journal_page_last               m385
_journal_paper_doi               10.1107/S0108270104014131
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Hg (C2 H3 O2)2 (C14 H12 N2]3 , 16H2 O'
_chemical_formula_moiety         '3C18 H18 Hg O4 N2 , 16H2 O'
_chemical_formula_sum            'C54 H86 Hg3 N6 O28'
_chemical_formula_weight         1869.03
_chemical_name_systematic
;
tris[bis(acetato-κ²O,O')(2,9-dimethyl-1,10-phenanthroline-
κ²N,N')mercury(II)] hexadecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.11(3)
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                118.93(3)
_cell_formula_units_Z            2
_cell_length_a                   13.738(3)
_cell_length_b                   14.076(3)
_cell_length_c                   20.615(4)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.34
_cell_volume                     3480.0(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0484P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                9362
_reflns_number_total             14989
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hj1012.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3480.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014186
_cod_database_fobs_code          2014186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Hg1 1.27875(2) 0.71893(2) 0.920467(13) 0.06337(9) Uani d . 1 . . Hg
Hg2 0.80829(2) 0.13877(2) 0.751570(13) 0.06877(10) Uani d . 1 . . Hg
Hg3 0.95583(2) 0.73314(2) 0.593338(14) 0.06902(10) Uani d . 1 . . Hg
C1A 1.0488(7) 0.7359(7) 0.9284(3) 0.071(2) Uani d . 1 . . C
C2A 0.9338(8) 0.6932(9) 0.9273(4) 0.085(2) Uani d . 1 . . C
H2AA 0.9048 0.7408 0.9306 0.102 Uiso calc R 1 . . H
C3A 0.8633(7) 0.5857(8) 0.9218(4) 0.082(2) Uani d . 1 . . C
H3AA 0.7868 0.5597 0.9201 0.099 Uiso calc R 1 . . H
C4A 0.9051(6) 0.5133(7) 0.9187(3) 0.068(2) Uani d . 1 . . C
C5A 0.8374(7) 0.3991(7) 0.9161(3) 0.083(3) Uani d . 1 . . C
H5AA 0.7605 0.3697 0.9160 0.099 Uiso calc R 1 . . H
C6A 0.8812(7) 0.3311(7) 0.9139(3) 0.077(2) Uani d . 1 . . C
H6AA 0.8348 0.2563 0.9132 0.092 Uiso calc R 1 . . H
C7A 0.9988(6) 0.3748(6) 0.9128(3) 0.0651(19) Uani d . 1 . . C
C8A 1.0488(8) 0.3089(6) 0.9097(3) 0.082(2) Uani d . 1 . . C
H8AA 1.0047 0.2336 0.9074 0.098 Uiso calc R 1 . . H
C9A 1.1614(8) 0.3540(6) 0.9101(3) 0.075(2) Uani d . 1 . . C
H9AA 1.1939 0.3093 0.9079 0.089 Uiso calc R 1 . . H
C10A 1.2300(6) 0.4689(6) 0.9138(3) 0.0664(19) Uani d . 1 . . C
C11A 1.0708(5) 0.4877(5) 0.9164(3) 0.0501(15) Uani d . 1 . . C
C12A 1.0227(5) 0.5583(6) 0.9188(3) 0.0551(16) Uani d . 1 . . C
C13A 1.3538(7) 0.5186(7) 0.9149(4) 0.088(2) Uani d . 1 . . C
C14A 1.1275(8) 0.8552(7) 0.9375(4) 0.090(3) Uani d . 1 . . C
C1B 1.0744(7) 0.2543(9) 0.7432(3) 0.094(3) Uani d . 1 . . C
C2B 1.1823(10) 0.3539(15) 0.7395(5) 0.138(5) Uani d . 1 . . C
H2BA 1.2452 0.3458 0.7355 0.165 Uiso calc R 1 . . H
C3B 1.1968(10) 0.4558(12) 0.7415(5) 0.130(5) Uani d . 1 . . C
H3BA 1.2676 0.5153 0.7399 0.156 Uiso calc R 1 . . H
C4B 1.1054(9) 0.4697(9) 0.7460(3) 0.100(3) Uani d . 1 . . C
C5B 1.1114(13) 0.5743(10) 0.7482(5) 0.135(6) Uani d . 1 . . C
H5BA 1.1807 0.6359 0.7467 0.162 Uiso calc R 1 . . H
C6B 1.0217(13) 0.5870(9) 0.7525(5) 0.129(5) Uani d . 1 . . C
H6BA 1.0296 0.6566 0.7557 0.155 Uiso calc R 1 . . H
C7B 0.9143(10) 0.4949(7) 0.7521(3) 0.087(3) Uani d . 1 . . C
C8B 0.8167(13) 0.5007(10) 0.7530(4) 0.112(4) Uani d . 1 . . C
H8BA 0.8207 0.5685 0.7521 0.135 Uiso calc R 1 . . H
C9B 0.7187(11) 0.4143(11) 0.7552(4) 0.104(3) Uani d . 1 . . C
H9BA 0.6560 0.4230 0.7586 0.125 Uiso calc R 1 . . H
C10B 0.7053(10) 0.3046(9) 0.7522(3) 0.097(3) Uani d . 1 . . C
C11B 0.9023(7) 0.3894(6) 0.7497(3) 0.0638(19) Uani d . 1 . . C
C12B 0.9974(7) 0.3751(7) 0.7469(3) 0.071(2) Uani d . 1 . . C
C13B 0.5994(7) 0.2039(9) 0.7516(5) 0.108(3) Uani d . 1 . . C
C14B 1.0557(9) 0.1413(9) 0.7448(5) 0.110(3) Uani d . 1 . . C
C1C 0.7721(7) 0.4739(7) 0.5866(3) 0.082(2) Uani d . 1 . . C
C2C 0.7406(9) 0.3624(8) 0.5833(4) 0.111(4) Uani d . 1 . . C
H2CA 0.6655 0.3108 0.5820 0.133 Uiso calc R 1 . . H
C3C 0.8207(13) 0.3285(8) 0.5820(4) 0.110(4) Uani d . 1 . . C
H3CA 0.7991 0.2549 0.5819 0.131 Uiso calc R 1 . . H
C4C 0.9314(10) 0.4041(8) 0.5809(3) 0.087(3) Uani d . 1 . . C
C5C 1.0202(14) 0.3745(10) 0.5778(4) 0.119(5) Uani d . 1 . . C
H5CA 1.0010 0.3013 0.5758 0.142 Uiso calc R 1 . . H
C6C 1.1222(13) 0.4453(13) 0.5777(5) 0.122(5) Uani d . 1 . . C
H6CA 1.1760 0.4234 0.5751 0.146 Uiso calc R 1 . . H
C7C 1.1545(10) 0.5566(10) 0.5815(4) 0.094(3) Uani d . 1 . . C
C8C 1.2624(12) 0.6349(15) 0.5828(4) 0.133(6) Uani d . 1 . . C
H8CA 1.3174 0.6144 0.5818 0.160 Uiso calc R 1 . . H
C9C 1.2941(9) 0.7451(13) 0.5855(5) 0.126(4) Uani d . 1 . . C
H9CA 1.3691 0.7964 0.5852 0.151 Uiso calc R 1 . . H
C10C 1.2118(8) 0.7805(9) 0.5887(3) 0.099(3) Uani d . 1 . . C
C11C 1.0732(7) 0.5910(7) 0.5842(3) 0.068(2) Uani d . 1 . . C
C12C 0.9601(7) 0.5123(6) 0.5838(3) 0.0636(18) Uani d . 1 . . C
C13C 1.2394(8) 0.8969(8) 0.5932(6) 0.127(4) Uani d . 1 . . C
C14C 0.6912(7) 0.5148(8) 0.5893(5) 0.104(3) Uani d . 1 . . C
C1D 1.3781(7) 0.8150(7) 0.8054(4) 0.080(2) Uani d . 1 . . C
C2D 1.4404(8) 0.8637(8) 0.7462(4) 0.113(3) Uani d . 1 . . C
C1E 1.4281(7) 0.8348(7) 1.0248(4) 0.076(2) Uani d . 1 . . C
C2E 1.5061(7) 0.9092(7) 1.0800(4) 0.096(3) Uani d . 1 . . C
C1F 0.7508(7) 0.0141(6) 0.8621(4) 0.073(2) Uani d . 1 . . C
C2F 0.6890(8) -0.0607(8) 0.9143(4) 0.110(3) Uani d . 1 . . C
C1G 0.7367(10) 0.0123(9) 0.6321(5) 0.115(3) Uani d . 1 . . C
C2G 0.7146(13) -0.0578(10) 0.5678(5) 0.163(5) Uani d . 1 . . C
C1H 0.9479(11) 0.8173(8) 0.7202(5) 0.094(3) Uani d . 1 . . C
C2H 0.9205(10) 0.8533(9) 0.7857(4) 0.122(4) Uani d . 1 . . C
C1I 0.9060(10) 0.8231(8) 0.4903(4) 0.088(3) Uani d . 1 . . C
C2I 0.8943(10) 0.8799(8) 0.4322(4) 0.123(4) Uani d . 1 . . C
N1A 1.0917(4) 0.6670(4) 0.9238(2) 0.0521(12) Uani d . 1 . . N
N2A 1.1820(4) 0.5316(4) 0.9165(2) 0.0517(12) Uani d . 1 . . N
N1B 0.9864(5) 0.2744(6) 0.7460(2) 0.0694(16) Uani d . 1 . . N
N2B 0.8012(5) 0.2992(5) 0.7502(2) 0.0633(15) Uani d . 1 . . N
N1C 0.8816(5) 0.5462(4) 0.5868(2) 0.0613(14) Uani d . 1 . . N
N2C 1.1029(5) 0.6990(6) 0.5880(3) 0.0682(16) Uani d . 1 . . N
O1D 1.3953(4) 0.7465(5) 0.8309(3) 0.0909(16) Uani d . 1 . . O
O2D 1.3097(5) 0.8399(5) 0.8281(3) 0.1010(18) Uani d . 1 . . O
O1E 1.4353(5) 0.7561(6) 1.0028(3) 0.127(2) Uani d . 1 . . O
O2E 1.3547(5) 0.8511(5) 1.0015(3) 0.106(2) Uani d . 1 . . O
O1F 0.6935(4) 0.0351(5) 0.8229(3) 0.0978(18) Uani d . 1 . . O
O2F 0.8518(5) 0.0551(5) 0.8588(3) 0.0923(16) Uani d . 1 . . O
O1G 0.7080(6) 0.0810(6) 0.6355(3) 0.117(2) Uani d . 1 . . O
O2G 0.7855(7) 0.0007(6) 0.6780(3) 0.128(3) Uani d . 1 . . O
O1H 1.0416(7) 0.8465(6) 0.7051(4) 0.131(3) Uani d . 1 . . O
O2H 0.8680(6) 0.7571(5) 0.6826(3) 0.0977(18) Uani d . 1 . . O
O1I 1.0019(6) 0.8500(5) 0.5125(3) 0.115(2) Uani d . 1 . . O
O2I 0.8266(6) 0.7523(6) 0.5138(3) 0.119(2) Uani d . 1 . . O
O1W 0.0089(6) 0.0362(6) 0.9370(3) 0.127(2) Uani d . 1 . . O
O2W 0.2351(6) -0.0217(6) 0.7821(3) 0.125(2) Uani d . 1 . . O
O3W 0.3888(6) 0.3216(6) 0.5217(3) 0.133(2) Uani d . 1 . . O
O4W 0.5330(6) 0.0659(6) 0.5547(4) 0.144(3) Uani d . 1 . . O
O5W 0.3176(6) 0.2215(6) 0.3043(3) 0.135(2) Uani d . 1 . . O
O6W 0.3513(6) 0.3627(7) 0.0904(4) 0.158(3) Uani d . 1 . . O
O7W 0.2180(5) 0.1254(5) 0.8829(3) 0.122(2) Uani d . 1 . . O
O8W 0.4407(6) 0.1910(6) 0.5969(4) 0.136(2) Uani d . 1 . . O
O9W 0.4448(6) 0.3171(7) 0.2004(3) 0.143(3) Uani d . 1 . . O
O10W 0.3286(7) 0.1635(8) 0.7098(4) 0.168(3) Uani d . 1 . . O
O11W 0.3854(7) 0.2744(7) 0.9757(4) 0.164(3) Uani d . 1 . . O
O12W 0.5630(7) 0.4166(8) 0.8913(5) 0.180(4) Uani d . 1 . . O
O13W 0.4849(7) 0.3454(11) 0.4070(5) 0.224(5) Uani d . 1 . . O
O14W 0.4039(9) 0.4683(10) 0.6154(6) 0.243(6) Uani d . 1 . . O
O15W 0.4772(8) 0.4611(9) 0.7456(5) 0.213(5) Uani d . 1 . . O
O16W 0.3945(13) 0.3047(13) 0.8117(7) 0.293(7) Uani d . 1 . . O
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2E Hg1 N2A 134.23(19) ?
O2E Hg1 N1A 102.5(2) ?
N2A Hg1 N1A 72.57(19) y
O2E Hg1 O1D 114.0(2) ?
N2A Hg1 O1D 100.5(2) ?
N1A Hg1 O1D 131.11(18) ?
O2E Hg1 O2D 97.6(2) ?
N2A Hg1 O2D 127.77(18) ?
N1A Hg1 O2D 93.5(2) ?
O1D Hg1 O2D 51.8(2) y
O2E Hg1 O1E 51.7(2) y
N2A Hg1 O1E 100.0(2) ?
N1A Hg1 O1E 136.3(2) ?
O1D Hg1 O1E 92.5(2) ?
O2D Hg1 O1E 121.5(2) ?
O1F Hg2 N1B 140.3(2) ?
O1F Hg2 O2G 96.8(3) ?
N1B Hg2 O2G 106.9(3) ?
O1F Hg2 N2B 109.7(2) ?
N1B Hg2 N2B 73.3(2) y
O2G Hg2 N2B 137.2(2) ?
O1F Hg2 O1G 109.2(2) ?
N1B Hg2 O1G 110.5(2) ?
O2G Hg2 O1G 50.1(2) y
N2B Hg2 O1G 88.8(2) ?
O1F Hg2 O2F 50.44(18) y
N1B Hg2 O2F 94.71(19) ?
O2G Hg2 O2F 96.4(2) ?
N2B Hg2 O2F 126.35(18) ?
O1G Hg2 O2F 142.1(2) ?
O1I Hg3 N2C 98.5(2) ?
O1I Hg3 N1C 129.9(2) ?
N2C Hg3 N1C 73.2(2) y
O1I Hg3 O2H 119.5(2) ?
N2C Hg3 O2H 130.1(2) ?
N1C Hg3 O2H 100.6(2) ?
O1I Hg3 O2I 52.2(2) y
N2C Hg3 O2I 136.8(2) ?
N1C Hg3 O2I 100.6(2) ?
O2H Hg3 O2I 93.1(2) ?
O1I Hg3 O1H 108.9(3) ?
N2C Hg3 O1H 89.3(2) ?
N1C Hg3 O1H 120.0(2) ?
O2H Hg3 O1H 50.2(2) y
O2I Hg3 O1H 127.4(2) ?
N1A C1A C2A 119.3(8) ?
N1A C1A C14A 118.3(7) ?
C2A C1A C14A 122.3(8) ?
C3A C2A C1A 122.2(8) ?
C3A C2A H2AA 118.9 ?
C1A C2A H2AA 118.9 ?
C2A C3A C4A 119.7(8) ?
C2A C3A H3AA 120.1 ?
C4A C3A H3AA 120.1 ?
C3A C4A C5A 123.6(8) ?
C3A C4A C12A 117.3(8) ?
C5A C4A C12A 119.1(8) ?
C6A C5A C4A 121.9(8) ?
C6A C5A H5AA 119.0 ?
C4A C5A H5AA 119.0 ?
C5A C6A C7A 119.7(8) ?
C5A C6A H6AA 120.2 ?
C7A C6A H6AA 120.2 ?
C8A C7A C11A 116.5(7) ?
C8A C7A C6A 122.4(8) ?
C11A C7A C6A 121.1(8) ?
C9A C8A C7A 120.4(7) ?
C9A C8A H8AA 119.8 ?
C7A C8A H8AA 119.8 ?
C8A C9A C10A 120.5(8) ?
C8A C9A H9AA 119.7 ?
C10A C9A H9AA 119.7 ?
N2A C10A C9A 118.9(7) ?
N2A C10A C13A 120.5(6) ?
C9A C10A C13A 120.6(7) ?
N2A C11A C7A 122.6(6) ?
N2A C11A C12A 119.1(6) ?
C7A C11A C12A 118.2(6) ?
N1A C12A C4A 121.7(7) ?
N1A C12A C11A 118.4(6) ?
C4A C12A C11A 119.9(7) ?
N1B C1B C2B 113.0(10) ?
N1B C1B C14B 120.3(8) ?
C2B C1B C14B 126.7(10) ?
C3B C2B C1B 125.1(12) ?
C3B C2B H2BA 117.4 ?
C1B C2B H2BA 117.4 ?
C2B C3B C4B 118.6(12) ?
C2B C3B H3BA 120.7 ?
C4B C3B H3BA 120.7 ?
C3B C4B C5B 123.1(12) ?
C3B C4B C12B 118.7(11) ?
C5B C4B C12B 118.1(11) ?
C6B C5B C4B 122.7(13) ?
C6B C5B H5BA 118.7 ?
C4B C5B H5BA 118.7 ?
C5B C6B C7B 120.2(12) ?
C5B C6B H6BA 119.9 ?
C7B C6B H6BA 119.9 ?
C8B C7B C11B 116.1(9) ?
C8B C7B C6B 123.9(11) ?
C11B C7B C6B 120.0(11) ?
C9B C8B C7B 122.5(11) ?
C9B C8B H8BA 118.7 ?
C7B C8B H8BA 118.7 ?
C8B C9B C10B 121.7(10) ?
C8B C9B H9BA 119.1 ?
C10B C9B H9BA 119.1 ?
N2B C10B C13B 119.1(8) ?
N2B C10B C9B 115.4(10) ?
C13B C10B C9B 125.4(10) ?
N2B C11B C7B 121.9(8) ?
N2B C11B C12B 117.9(7) ?
C7B C11B C12B 120.2(8) ?
N1B C12B C11B 120.3(7) ?
N1B C12B C4B 120.9(9) ?
C11B C12B C4B 118.7(9) ?
N1C C1C C2C 117.8(9) ?
N1C C1C C14C 118.9(8) ?
C2C C1C C14C 123.3(9) ?
C3C C2C C1C 120.8(9) ?
C3C C2C H2CA 119.6 ?
C1C C2C H2CA 119.6 ?
C4C C3C C2C 119.9(10) ?
C4C C3C H3CA 120.1 ?
C2C C3C H3CA 120.1 ?
C3C C4C C12C 118.3(10) ?
C3C C4C C5C 123.0(11) ?
C12C C4C C5C 118.7(10) ?
C6C C5C C4C 122.2(12) ?
C6C C5C H5CA 118.9 ?
C4C C5C H5CA 118.9 ?
C5C C6C C7C 120.5(13) ?
C5C C6C H6CA 119.7 ?
C7C C6C H6CA 119.7 ?
C8C C7C C6C 122.5(11) ?
C8C C7C C11C 117.2(11) ?
C6C C7C C11C 120.3(11) ?
C7C C8C C9C 122.4(10) ?
C7C C8C H8CA 118.8 ?
C9C C8C H8CA 118.8 ?
C8C C9C C10C 120.7(11) ?
C8C C9C H9CA 119.7 ?
C10C C9C H9CA 119.7 ?
N2C C10C C9C 115.6(10) ?
N2C C10C C13C 120.6(8) ?
C9C C10C C13C 123.8(11) ?
N2C C11C C12C 119.7(7) ?
N2C C11C C7C 121.3(9) ?
C12C C11C C7C 119.1(9) ?
C4C C12C N1C 122.0(8) ?
C4C C12C C11C 119.1(8) ?
N1C C12C C11C 118.8(6) ?
O1D C1D O2D 120.3(8) ?
O1D C1D C2D 117.7(10) ?
O2D C1D C2D 122.0(10) ?
O1E C1E O2E 118.4(8) ?
O1E C1E C2E 120.7(9) ?
O2E C1E C2E 120.8(9) ?
O2F C1F O1F 121.3(8) ?
O2F C1F C2F 122.0(8) ?
O1F C1F C2F 116.6(8) ?
O1G C1G O2G 120.6(9) ?
O1G C1G C2G 119.2(11) ?
O2G C1G C2G 120.2(11) ?
O1H C1H O2H 121.0(9) ?
O1H C1H C2H 122.5(11) ?
O2H C1H C2H 116.6(10) ?
O2I C1I O1I 119.7(9) ?
O2I C1I C2I 121.8(11) ?
O1I C1I C2I 118.4(10) ?
C12A N1A C1A 119.8(6) ?
C12A N1A Hg1 114.8(4) ?
C1A N1A Hg1 125.4(5) ?
C10A N2A C11A 121.0(6) ?
C10A N2A Hg1 124.0(5) ?
C11A N2A Hg1 115.0(4) ?
C12B N1B C1B 123.6(8) ?
C12B N1B Hg2 114.3(5) ?
C1B N1B Hg2 122.1(6) ?
C11B N2B C10B 122.2(7) ?
C11B N2B Hg2 114.1(5) ?
C10B N2B Hg2 123.7(6) ?
C1C N1C C12C 121.2(7) ?
C1C N1C Hg3 124.9(6) ?
C12C N1C Hg3 113.9(5) ?
C11C N2C C10C 122.9(7) ?
C11C N2C Hg3 114.4(5) ?
C10C N2C Hg3 122.7(6) ?
C1D O1D Hg1 97.3(5) ?
C1D O2D Hg1 90.4(5) ?
C1E O1E Hg1 87.8(6) ?
C1E O2E Hg1 101.9(6) ?
C1F O1F Hg2 106.7(5) ?
C1F O2F Hg2 81.4(5) ?
C1G O1G Hg2 86.5(6) ?
C1G O2G Hg2 102.8(6) ?
C1H O1H Hg3 87.0(6) ?
C1H O2H Hg3 101.8(6) ?
C1I O1I Hg3 99.0(6) ?
C1I O2I Hg3 89.1(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 O2E . 2.253(6) y
Hg1 N2A . 2.305(5) y
Hg1 N1A . 2.309(5) y
Hg1 O1D . 2.385(5) y
Hg1 O2D . 2.527(6) y
Hg1 O1E . 2.547(6) y
Hg2 O1F . 2.203(5) y
Hg2 N1B . 2.271(6) y
Hg2 O2G . 2.292(6) y
Hg2 N2B . 2.308(6) y
Hg2 O1G . 2.626(6) y
Hg2 O2F . 2.748(5) y
Hg3 O1I . 2.282(6) y
Hg3 N2C . 2.295(6) y
Hg3 N1C . 2.312(5) y
Hg3 O2H . 2.313(5) y
Hg3 O2I . 2.517(7) y
Hg3 O1H . 2.635(7) y
C1A N1A . 1.358(9) ?
C1A C2A . 1.392(11) ?
C1A C14A . 1.493(12) ?
C2A C3A . 1.342(11) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.391(11) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.413(11) ?
C4A C12A . 1.421(9) ?
C5A C6A . 1.353(11) ?
C5A H5AA . 0.9300 ?
C6A C7A . 1.425(10) ?
C6A H6AA . 0.9300 ?
C7A C8A . 1.395(11) ?
C7A C11A . 1.406(9) ?
C8A C9A . 1.359(11) ?
C8A H8AA . 0.9300 ?
C9A C10A . 1.421(10) ?
C9A H9AA . 0.9300 ?
C10A N2A . 1.332(8) ?
C10A C13A . 1.492(10) ?
C11A N2A . 1.343(8) ?
C11A C12A . 1.434(9) ?
C12A N1A . 1.352(8) ?
C1B N1B . 1.369(10) ?
C1B C2B . 1.475(16) ?
C1B C14B . 1.486(13) ?
C2B C3B . 1.346(17) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.366(15) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.433(16) ?
C4B C12B . 1.437(11) ?
C5B C6B . 1.331(17) ?
C5B H5BA . 0.9300 ?
C6B C7B . 1.416(15) ?
C6B H6BA . 0.9300 ?
C7B C8B . 1.382(14) ?
C7B C11B . 1.411(11) ?
C8B C9B . 1.310(14) ?
C8B H8BA . 0.9300 ?
C9B C10B . 1.462(14) ?
C9B H9BA . 0.9300 ?
C10B N2B . 1.357(10) ?
C10B C13B . 1.459(13) ?
C11B N2B . 1.356(9) ?
C11B C12B . 1.417(11) ?
C12B N1B . 1.350(9) ?
C1C N1C . 1.347(9) ?
C1C C2C . 1.409(13) ?
C1C C14C . 1.479(12) ?
C2C C3C . 1.396(14) ?
C2C H2CA . 0.9300 ?
C3C C4C . 1.372(14) ?
C3C H3CA . 0.9300 ?
C4C C12C . 1.374(11) ?
C4C C5C . 1.469(15) ?
C5C C6C . 1.267(16) ?
C5C H5CA . 0.9300 ?
C6C C7C . 1.403(15) ?
C6C H6CA . 0.9300 ?
C7C C8C . 1.352(16) ?
C7C C11C . 1.418(11) ?
C8C C9C . 1.391(17) ?
C8C H8CA . 0.9300 ?
C9C C10C . 1.440(14) ?
C9C H9CA . 0.9300 ?
C10C N2C . 1.376(10) ?
C10C C13C . 1.489(13) ?
C11C N2C . 1.366(9) ?
C11C C12C . 1.406(10) ?
C12C N1C . 1.376(9) ?
C1D O1D . 1.239(10) ?
C1D O2D . 1.240(10) ?
C1D C2D . 1.499(11) ?
C1E O1E . 1.223(10) ?
C1E O2E . 1.233(10) ?
C1E C2E . 1.513(11) ?
C1F O2F . 1.224(9) ?
C1F O1F . 1.261(9) ?
C1F C2F . 1.508(11) ?
C1G O1G . 1.207(11) ?
C1G O2G . 1.215(11) ?
C1G C2G . 1.542(13) ?
C1H O1H . 1.199(11) ?
C1H O2H . 1.235(11) ?
C1H C2H . 1.532(12) ?
C1I O2I . 1.198(11) ?
C1I O1I . 1.253(11) ?
C1I C2I . 1.525(12) ?
