#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:05:27 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303724 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719615.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_7719615
loop_
_publ_author_name
'Obuch, Jakub'
'Císařová, Ivana'
'Brus, Jiří'
'Hermann, Petr'
_publ_section_title
;
 DOTA complexes with divalent zinc, cadmium and mercury: X-ray and
 solid-state NMR studies and solution isomerism.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16535
_journal_page_last               16549
_journal_paper_doi               10.1039/d5dt01880c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C16 H30 Ca Hg N4 O11), H0.80 O0.40, 8(H O0.50), 6(H0.40 O0.20), 2(H0.40 O0.20), 2(H0.40 O0.20), 2(H0.40 O0.20)'
_chemical_formula_sum            'C32 H86 Ca2 Hg2 N8 O35'
_chemical_formula_weight         1624.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0258(18)
_cell_length_b                   18.5447(13)
_cell_length_c                   17.764(2)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      5.404
_cell_volume                     6007.7(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            204121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.065
_refine_diff_density_max         7.830
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0568
_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)+(0.0393P)²+201.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6415
_reflns_number_total             6913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01880c2.cif
_cod_data_source_block           mo_jo_cahgdota2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719614--7719618.cif.
;
_cod_original_cell_volume        6007.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719615
_shelx_shelxl_version_number     2019/3
_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_min   0.512
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ca1 Ca 0.43911(8) 0.46192(7) 0.35643(11) 0.0225(3) Uani 1 1 d . . . . .
Hg1 Hg 0.500000 0.32971(2) 0.750000 0.02168(11) Uani 1 2 d S T P . .
C1A C 0.6255(5) 0.2333(4) 0.9457(6) 0.0294(17) Uani 1 1 d . . . . .
H1AA H 0.646885 0.271417 0.998677 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.661310 0.193288 0.977614 0.035 Uiso 1 1 calc R U . . .
N1A N 0.6148(4) 0.2628(3) 0.8592(5) 0.0266(13) Uani 1 1 d . . . . .
C2A C 0.6091(5) 0.2056(4) 0.7964(6) 0.0302(17) Uani 1 1 d . . . . .
H2AA H 0.580187 0.164980 0.789306 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.658757 0.187342 0.832446 0.036 Uiso 1 1 calc R U . . .
C3A C 0.5729(4) 0.2320(4) 0.6894(6) 0.0261(15) Uani 1 1 d . . . . .
H3AA H 0.604316 0.269304 0.696329 0.031 Uiso 1 1 calc R U . . .
H3AB H 0.568683 0.191332 0.649597 0.031 Uiso 1 1 calc R U . . .
N2A N 0.4993(4) 0.2626(3) 0.6320(5) 0.0298(15) Uani 1 1 d . U . . .
C4A C 0.4437(5) 0.2061(4) 0.5848(6) 0.0294(15) Uani 1 1 d . U . . .
H4AA H 0.463638 0.165772 0.634300 0.035 Uiso 1 1 calc R U . . .
H4AB H 0.432137 0.187312 0.522847 0.035 Uiso 1 1 calc R U . . .
C11A C 0.6715(4) 0.3161(4) 0.8949(7) 0.0299(16) Uani 1 1 d . . . . .
H11A H 0.672890 0.322152 0.840942 0.036 Uiso 1 1 calc R U . . .
H11B H 0.719773 0.297205 0.957602 0.036 Uiso 1 1 calc R U . . .
C12A C 0.6595(4) 0.3895(4) 0.9196(6) 0.0272(15) Uani 1 1 d . . . . .
O11A O 0.6006(3) 0.4030(3) 0.8957(4) 0.0275(11) Uani 1 1 d . . . . .
O12A O 0.7117(3) 0.4338(3) 0.9616(5) 0.0327(12) Uani 1 1 d . . . . .
C21A C 0.4812(5) 0.3131(4) 0.5527(6) 0.0278(16) Uani 1 1 d . . . . .
H21A H 0.427368 0.319307 0.498800 0.033 Uiso 1 1 calc R U . . .
H21B H 0.496817 0.291165 0.519499 0.033 Uiso 1 1 calc R U . . .
C22A C 0.5168(4) 0.3871(4) 0.5943(6) 0.0234(14) Uani 1 1 d . . . . .
O21A O 0.5543(3) 0.4040(3) 0.6866(4) 0.0250(11) Uani 1 1 d . . . . .
O22A O 0.5056(3) 0.4297(3) 0.5296(4) 0.0275(11) Uani 1 1 d . . . . .
Hg2 Hg 0.500000 0.25960(2) 0.250000 0.02633(12) Uani 1 2 d S T P . .
C1B C 0.4759(5) 0.1602(4) 0.3752(8) 0.036(2) Uani 1 1 d . . . . .
H1BA H 0.451313 0.119770 0.377640 0.043 Uiso 1 1 calc R U . . .
H1BB H 0.486298 0.197986 0.423162 0.043 Uiso 1 1 calc R U . . .
N1B N 0.4255(4) 0.1899(3) 0.2698(6) 0.0307(15) Uani 1 1 d . . . . .
C2B C 0.3884(5) 0.1315(4) 0.1921(8) 0.038(2) Uani 1 1 d . . . . .
H2BA H 0.349136 0.110649 0.186026 0.045 Uiso 1 1 calc R U . . .
H2BB H 0.424161 0.092823 0.215427 0.045 Uiso 1 1 calc R U . . .
C3B C 0.3556(5) 0.1585(4) 0.0880(8) 0.0353(19) Uani 1 1 d . . . . .
H3BA H 0.330739 0.117863 0.038347 0.042 Uiso 1 1 calc R U . . .
H3BB H 0.317958 0.195245 0.063469 0.042 Uiso 1 1 calc R U . . .
N2B N 0.4106(4) 0.1906(4) 0.0885(6) 0.0344(16) Uani 1 1 d . . . . .
C4B C 0.4508(5) 0.1331(4) 0.0868(8) 0.0358(19) Uani 1 1 d . . . . .
H4BA H 0.419823 0.114535 0.015417 0.043 Uiso 1 1 calc R U . . .
H4BB H 0.460586 0.092641 0.131207 0.043 Uiso 1 1 calc R U . . .
C11B C 0.3731(5) 0.2378(4) 0.2565(8) 0.0338(18) Uani 1 1 d . . . . .
H11C H 0.356690 0.215136 0.288157 0.041 Uiso 1 1 calc R U . . .
H11D H 0.329596 0.243641 0.181721 0.041 Uiso 1 1 calc R U . . .
C12B C 0.4050(4) 0.3126(4) 0.3048(6) 0.0256(15) Uani 1 1 d . . . . .
O11B O 0.4638(3) 0.3329(3) 0.3313(4) 0.0238(10) Uani 1 1 d . . . . .
O12B O 0.3682(3) 0.3506(3) 0.3141(4) 0.0285(11) Uani 1 1 d . . . . .
C21B C 0.3745(5) 0.2394(4) 0.0017(7) 0.0346(18) Uani 1 1 d . . . . .
H21C H 0.330562 0.215258 -0.061582 0.042 Uiso 1 1 calc R U . . .
H21D H 0.408115 0.249813 -0.008221 0.042 Uiso 1 1 calc R U . . .
C22B C 0.3510(4) 0.3109(4) 0.0152(7) 0.0320(17) Uani 1 1 d . . . . .
O21B O 0.3850(3) 0.3328(3) 0.1049(5) 0.0314(12) Uani 1 1 d . . . . .
O22B O 0.3001(4) 0.3439(4) -0.0659(5) 0.0429(16) Uani 1 1 d . . . . .
O1W O 0.2531(5) 0.3165(6) 0.2978(8) 0.076(3) Uani 1 1 d . . . . .
H1X H 0.286983 0.327445 0.304882 0.113 Uiso 1 1 d R U . . .
H1Y H 0.280372 0.349945 0.334377 0.113 Uiso 1 1 d R U . . .
O2W O 0.1605(8) 0.5613(7) -0.2838(9) 0.115(5) Uani 1 1 d . . . . .
H2X H 0.199750 0.546999 -0.228325 0.172 Uiso 1 1 d R U . . .
H2Y H 0.161427 0.546657 -0.326899 0.172 Uiso 1 1 d R U . . .
O3W O 0.2782(5) 0.3266(6) -0.2401(8) 0.078(3) Uani 1 1 d . . . . .
H3X H 0.239363 0.341544 -0.294655 0.117 Uiso 1 1 d R U . . .
H3Y H 0.280453 0.330051 -0.189291 0.117 Uiso 1 1 d R U . . .
O4W O 0.3406(5) 0.5132(4) 0.3305(8) 0.063(2) Uani 1 1 d . . . . .
H4X H 0.323443 0.494802 0.356090 0.095 Uiso 1 1 d R U . . .
H4Y H 0.318093 0.548645 0.293195 0.095 Uiso 1 1 d R U . . .
O5X O 0.7844(10) 0.5766(13) 0.8783(16) 0.088(6) Uani 0.5 1 d . . P . .
H5E H 0.798211 0.578768 0.847634 0.132 Uiso 0.5 1 d R U P . .
H5F H 0.743358 0.596347 0.824969 0.132 Uiso 0.5 1 d R U P . .
O6X O 0.8515(12) 0.4621(9) 1.0370(19) 0.087(5) Uani 0.528(13) 1 d . . P A 1
H6E H 0.821760 0.457052 1.042533 0.131 Uiso 0.528(13) 1 d R U P A 1
H6F H 0.831190 0.475628 0.978447 0.131 Uiso 0.528(13) 1 d R U P A 1
O6Y O 0.7752(13) 0.4273(10) 0.880(2) 0.087(5) Uani 0.472(13) 1 d . . P A 2
H6G H 0.816857 0.439530 0.933842 0.131 Uiso 0.472(13) 1 d R U P A 2
H6H H 0.750942 0.424318 0.898384 0.131 Uiso 0.472(13) 1 d R U P A 2
O7W O 0.3566(3) 0.4487(3) 0.1725(4) 0.0291(12) Uani 1 1 d . . . . .
H7X H 0.339761 0.484114 0.147191 0.044 Uiso 1 1 d R U . . .
H7Y H 0.374741 0.411728 0.156210 0.044 Uiso 1 1 d R U . . .
O8W O 0.8514(15) 0.4214(15) 0.888(3) 0.040(3) Uani 0.2 1 d . . P B 1
H8E H 0.877428 0.454599 0.897603 0.060 Uiso 0.2 1 d R U P B 1
H8F H 0.844351 0.440538 0.921992 0.060 Uiso 0.2 1 d R U P B 1
O8V O 0.9025(16) 0.4635(15) 0.944(3) 0.040(3) Uani 0.2 1 d . . P C 2
H8G H 0.891546 0.490858 0.899352 0.060 Uiso 0.2 1 d R U P C 2
H8H H 0.939637 0.457961 1.005233 0.060 Uiso 0.2 1 d R U P C 2
O8X O 1.0198(16) 0.4650(15) 1.152(3) 0.040(3) Uani 0.2 1 d . . P D 3
H8I H 1.064299 0.459471 1.191219 0.060 Uiso 0.2 1 d R U P D 3
H8J H 1.001659 0.468183 1.092707 0.060 Uiso 0.2 1 d R U P D 3
O8Y O 1.0230(16) 0.4621(15) 1.096(3) 0.040(3) Uani 0.2 1 d . . P E 4
H8K H 1.050117 0.480670 1.090611 0.060 Uiso 0.2 1 d R U P E 4
H8L H 1.023232 0.465271 1.141808 0.060 Uiso 0.2 1 d R U P E 4
O8Z O 1.000000 0.4675(11) 1.250000 0.040(3) Uani 0.4 2 d S T P F 5
H8M H 0.985050 0.453635 1.194185 0.060 Uiso 0.2 1 d R U P F 5
H8N H 1.000000 0.511831 1.250000 0.060 Uiso 0.4 2 d R U P F 5
O9W O 0.5492(4) 0.4660(3) 0.3952(6) 0.0469(18) Uani 1 1 d . . . . .
H9X H 0.562169 0.429711 0.385222 0.070 Uiso 1 1 d R U . . .
H9Y H 0.572768 0.503289 0.402686 0.070 Uiso 1 1 d R U . . .
O10W O 0.2613(4) 0.4841(4) -0.1123(6) 0.0500(17) Uani 1 1 d . . . . .
H10X H 0.276277 0.444641 -0.082985 0.075 Uiso 1 1 d R U . . .
H10Y H 0.267969 0.510365 -0.068281 0.075 Uiso 1 1 d R U . . .
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'
Ca Ca 0.2262 0.3064 '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
O9W Ca1 O22A 89.3(3) . . ?
O9W Ca1 O4W 154.3(2) . . ?
O22A Ca1 O4W 93.8(3) . . ?
O9W Ca1 O7W 98.4(3) . . ?
O22A Ca1 O7W 158.33(19) . . ?
O4W Ca1 O7W 88.0(3) . . ?
O9W Ca1 O12B 124.8(2) . . ?
O22A Ca1 O12B 84.47(19) . . ?
O4W Ca1 O12B 80.9(2) . . ?
O7W Ca1 O12B 74.48(19) . . ?
O9W Ca1 O22A 81.2(2) . 5_666 ?
O22A Ca1 O22A 69.0(2) . 5_666 ?
O4W Ca1 O22A 76.1(3) . 5_666 ?
O7W Ca1 O22A 132.05(18) . 5_666 ?
O12B Ca1 O22A 143.24(19) . 5_666 ?
O9W Ca1 O11B 73.05(19) . . ?
O22A Ca1 O11B 87.28(18) . . ?
O4W Ca1 O11B 132.6(2) . . ?
O7W Ca1 O11B 75.80(18) . . ?
O12B Ca1 O11B 51.93(17) . . ?
O22A Ca1 O11B 145.16(19) 5_666 . ?
O9W Ca1 O21A 76.10(19) . 5_666 ?
O22A Ca1 O21A 119.18(18) . 5_666 ?
O4W Ca1 O21A 80.2(2) . 5_666 ?
O7W Ca1 O21A 82.42(18) . 5_666 ?
O12B Ca1 O21A 150.47(19) . 5_666 ?
O22A Ca1 O21A 50.66(16) 5_666 5_666 ?
O11B Ca1 O21A 138.76(17) . 5_666 ?
O9W Ca1 C22A 75.7(2) . 5_666 ?
O22A Ca1 C22A 93.9(2) . 5_666 ?
O4W Ca1 C22A 78.6(2) . 5_666 ?
O7W Ca1 C22A 107.6(2) . 5_666 ?
O12B Ca1 C22A 159.3(2) . 5_666 ?
O22A Ca1 C22A 25.37(19) 5_666 5_666 ?
O11B Ca1 C22A 148.73(19) . 5_666 ?
O21A Ca1 C22A 25.39(18) 5_666 5_666 ?
O9W Ca1 H7X 100.7 . . ?
O22A Ca1 H7X 168.6 . . ?
O4W Ca1 H7X 79.6 . . ?
O7W Ca1 H7X 14.8 . . ?
O12B Ca1 H7X 85.3 . . ?
O22A Ca1 H7X 117.6 5_666 . ?
O11B Ca1 H7X 90.4 . . ?
O21A Ca1 H7X 69.2 5_666 . ?
C22A Ca1 H7X 93.9 5_666 . ?
N2A Hg1 N2A 118.3(3) 2_656 . ?
N2A Hg1 N1A 74.5(2) 2_656 2_656 ?
N2A Hg1 N1A 75.1(2) . 2_656 ?
N2A Hg1 N1A 75.1(2) 2_656 . ?
N2A Hg1 N1A 74.5(2) . . ?
N1A Hg1 N1A 118.7(3) 2_656 . ?
N2A Hg1 O11A 88.7(2) 2_656 . ?
N2A Hg1 O11A 126.4(2) . . ?
N1A Hg1 O11A 157.8(2) 2_656 . ?
N1A Hg1 O11A 69.0(2) . . ?
N2A Hg1 O11A 126.4(2) 2_656 2_656 ?
N2A Hg1 O11A 88.7(2) . 2_656 ?
N1A Hg1 O11A 69.0(2) 2_656 2_656 ?
N1A Hg1 O11A 157.8(2) . 2_656 ?
O11A Hg1 O11A 112.4(2) . 2_656 ?
N2A Hg1 O21A 157.69(19) 2_656 . ?
N2A Hg1 O21A 66.73(19) . . ?
N1A Hg1 O21A 126.31(19) 2_656 . ?
N1A Hg1 O21A 86.27(19) . . ?
O11A Hg1 O21A 72.93(17) . . ?
O11A Hg1 O21A 73.64(17) 2_656 . ?
N2A Hg1 O21A 66.73(19) 2_656 2_656 ?
N2A Hg1 O21A 157.69(19) . 2_656 ?
N1A Hg1 O21A 86.27(19) 2_656 2_656 ?
N1A Hg1 O21A 126.31(19) . 2_656 ?
O11A Hg1 O21A 73.65(17) . 2_656 ?
O11A Hg1 O21A 72.94(17) 2_656 2_656 ?
O21A Hg1 O21A 117.8(2) . 2_656 ?
N1A C1A C4A 114.0(7) . 2_656 ?
N1A C1A H1AA 108.8 . . ?
C4A C1A H1AA 108.8 2_656 . ?
N1A C1A H1AB 108.8 . . ?
C4A C1A H1AB 108.8 2_656 . ?
H1AA C1A H1AB 107.7 . . ?
C11A N1A C2A 112.1(7) . . ?
C11A N1A C1A 111.5(7) . . ?
C2A N1A C1A 112.2(6) . . ?
C11A N1A Hg1 105.3(4) . . ?
C2A N1A Hg1 108.3(5) . . ?
C1A N1A Hg1 107.0(5) . . ?
N1A C2A C3A 112.3(6) . . ?
N1A C2A H2AA 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
N1A C2A H2AB 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.9 . . ?
N2A C3A C2A 112.4(7) . . ?
N2A C3A H3AA 109.1 . . ?
C2A C3A H3AA 109.1 . . ?
N2A C3A H3AB 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.9 . . ?
C4A N2A C3A 111.6(6) . . ?
C4A N2A C21A 110.9(6) . . ?
C3A N2A C21A 108.8(7) . . ?
C4A N2A Hg1 107.7(5) . . ?
C3A N2A Hg1 109.4(5) . . ?
C21A N2A Hg1 108.3(4) . . ?
N2A C4A C1A 112.0(6) . 2_656 ?
N2A C4A H4AA 109.2 . . ?
C1A C4A H4AA 109.2 2_656 . ?
N2A C4A H4AB 109.2 . . ?
C1A C4A H4AB 109.2 2_656 . ?
H4AA C4A H4AB 107.9 . . ?
N1A C11A C12A 113.9(7) . . ?
N1A C11A H11A 108.8 . . ?
C12A C11A H11A 108.8 . . ?
N1A C11A H11B 108.8 . . ?
C12A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
O11A C12A O12A 124.8(7) . . ?
O11A C12A C11A 120.1(7) . . ?
O12A C12A C11A 115.1(7) . . ?
C12A O11A Hg1 111.6(5) . . ?
N2A C21A C22A 114.4(6) . . ?
N2A C21A H21A 108.7 . . ?
C22A C21A H21A 108.7 . . ?
N2A C21A H21B 108.7 . . ?
C22A C21A H21B 108.7 . . ?
H21A C21A H21B 107.6 . . ?
O21A C22A O22A 122.7(7) . . ?
O21A C22A C21A 121.6(6) . . ?
O22A C22A C21A 115.6(7) . . ?
O21A C22A Ca1 64.9(4) . 5_666 ?
O22A C22A Ca1 58.2(4) . 5_666 ?
C21A C22A Ca1 170.4(5) . 5_666 ?
C22A O21A Ca1 89.7(4) . 5_666 ?
C22A O21A Hg1 106.5(5) . . ?
Ca1 O21A Hg1 139.5(2) 5_666 . ?
C22A O22A Ca1 150.1(5) . . ?
C22A O22A Ca1 96.4(4) . 5_666 ?
Ca1 O22A Ca1 111.0(2) . 5_666 ?
N2B Hg2 N2B 117.5(3) . 2_655 ?
N2B Hg2 N1B 74.0(2) . . ?
N2B Hg2 N1B 74.7(2) 2_655 . ?
N2B Hg2 N1B 74.7(2) . 2_655 ?
N2B Hg2 N1B 74.0(2) 2_655 2_655 ?
N1B Hg2 N1B 117.3(3) . 2_655 ?
N2B Hg2 O11B 122.9(2) . . ?
N2B Hg2 O11B 90.5(2) 2_655 . ?
N1B Hg2 O11B 66.82(19) . . ?
N1B Hg2 O11B 161.2(2) 2_655 . ?
N2B Hg2 O11B 90.5(2) . 2_655 ?
N2B Hg2 O11B 122.9(2) 2_655 2_655 ?
N1B Hg2 O11B 161.2(2) . 2_655 ?
N1B Hg2 O11B 66.83(19) 2_655 2_655 ?
O11B Hg2 O11B 115.8(2) . 2_655 ?
N2B Hg2 O21B 160.2(2) . 2_655 ?
N2B Hg2 O21B 66.9(2) 2_655 2_655 ?
N1B Hg2 O21B 124.5(2) . 2_655 ?
N1B Hg2 O21B 89.1(2) 2_655 2_655 ?
O11B Hg2 O21B 74.90(18) . 2_655 ?
O11B Hg2 O21B 72.49(17) 2_655 2_655 ?
N2B Hg2 O21B 66.9(2) . . ?
N2B Hg2 O21B 160.2(2) 2_655 . ?
N1B Hg2 O21B 89.1(2) . . ?
N1B Hg2 O21B 124.5(2) 2_655 . ?
O11B Hg2 O21B 72.48(17) . . ?
O11B Hg2 O21B 74.89(18) 2_655 . ?
O21B Hg2 O21B 116.2(2) 2_655 . ?
N1B C1B C4B 113.9(7) . 2_655 ?
N1B C1B H1BA 108.8 . . ?
C4B C1B H1BA 108.8 2_655 . ?
N1B C1B H1BB 108.8 . . ?
C4B C1B H1BB 108.8 2_655 . ?
H1BA C1B H1BB 107.7 . . ?
C11B N1B C1B 109.0(7) . . ?
C11B N1B C2B 111.9(7) . . ?
C1B N1B C2B 111.0(7) . . ?
C11B N1B Hg2 109.7(5) . . ?
C1B N1B Hg2 107.6(5) . . ?
C2B N1B Hg2 107.6(5) . . ?
N1B C2B C3B 111.7(7) . . ?
N1B C2B H2BA 109.3 . . ?
C3B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
N2B C3B C2B 113.6(7) . . ?
N2B C3B H3BA 108.9 . . ?
C2B C3B H3BA 108.9 . . ?
N2B C3B H3BB 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C21B N2B C4B 111.4(7) . . ?
C21B N2B C3B 109.9(7) . . ?
C4B N2B C3B 110.4(6) . . ?
C21B N2B Hg2 108.7(5) . . ?
C4B N2B Hg2 108.1(5) . . ?
C3B N2B Hg2 108.2(5) . . ?
N2B C4B C1B 112.1(7) . 2_655 ?
N2B C4B H4BA 109.2 . . ?
C1B C4B H4BA 109.2 2_655 . ?
N2B C4B H4BB 109.2 . . ?
C1B C4B H4BB 109.2 2_655 . ?
H4BA C4B H4BB 107.9 . . ?
N1B C11B C12B 113.1(7) . . ?
N1B C11B H11C 109.0 . . ?
C12B C11B H11C 109.0 . . ?
N1B C11B H11D 109.0 . . ?
C12B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
O11B C12B O12B 123.9(7) . . ?
O11B C12B C11B 120.5(7) . . ?
O12B C12B C11B 115.6(7) . . ?
C12B O11B Hg2 113.9(5) . . ?
C12B O11B Ca1 89.2(4) . . ?
Hg2 O11B Ca1 143.9(2) . . ?
C12B O12B Ca1 94.0(5) . . ?
N2B C21B C22B 113.6(7) . . ?
N2B C21B H21C 108.9 . . ?
C22B C21B H21C 108.9 . . ?
N2B C21B H21D 108.9 . . ?
C22B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
O22B C22B O21B 125.1(8) . . ?
O22B C22B C21B 116.1(8) . . ?
O21B C22B C21B 118.7(8) . . ?
C22B O21B Hg2 115.0(5) . . ?
H1X O1W H1Y 57.3 . . ?
H2X O2W H2Y 103.7 . . ?
H3X O3W H3Y 112.8 . . ?
Ca1 O4W H4X 123.6 . . ?
Ca1 O4W H4Y 121.6 . . ?
H4X O4W H4Y 114.8 . . ?
H5E O5X H5F 88.6 . . ?
H6E O6X H6F 111.0 . . ?
H6G O6Y H6H 103.1 . . ?
Ca1 O7W H7X 109.6 . . ?
Ca1 O7W H7Y 109.7 . . ?
H7X O7W H7Y 129.3 . . ?
H8E O8W H8F 93.5 . . ?
H8G O8V H8H 133.4 . . ?
H8I O8X H8J 109.0 . . ?
H8K O8Y H8L 129.9 . . ?
H8M O8Z H8N 108.1 . . ?
H8M O8Z H8M 143.8 . 2_757 ?
H8N O8Z H8M 108.1 . 2_757 ?
Ca1 O9W H9X 118.1 . . ?
Ca1 O9W H9Y 128.2 . . ?
H9X O9W H9Y 111.4 . . ?
H10X O10W H10Y 102.3 . . ?
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
Ca1 O9W 2.339(6) . ?
Ca1 O22A 2.362(6) . ?
Ca1 O4W 2.375(7) . ?
Ca1 O7W 2.400(6) . ?
Ca1 O12B 2.480(6) . ?
Ca1 O22A 2.493(5) 5_666 ?
Ca1 O11B 2.585(5) . ?
Ca1 O21A 2.641(5) 5_666 ?
Ca1 C22A 2.915(7) 5_666 ?
Ca1 H7X 2.7402 . ?
Hg1 N2A 2.427(7) 2_656 ?
Hg1 N2A 2.427(7) . ?
Hg1 N1A 2.434(6) 2_656 ?
Hg1 N1A 2.434(6) . ?
Hg1 O11A 2.441(6) . ?
Hg1 O11A 2.441(5) 2_656 ?
Hg1 O21A 2.665(5) . ?
Hg1 O21A 2.665(5) 2_656 ?
C1A N1A 1.473(10) . ?
C1A C4A 1.505(12) 2_656 ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
N1A C11A 1.469(10) . ?
N1A C2A 1.473(10) . ?
C2A C3A 1.521(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A N2A 1.477(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
N2A C4A 1.462(10) . ?
N2A C21A 1.481(10) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C11A C12A 1.521(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A O11A 1.250(9) . ?
C12A O12A 1.265(10) . ?
C21A C22A 1.525(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A O21A 1.250(9) . ?
C22A O22A 1.257(9) . ?
Hg2 N2B 2.466(8) . ?
Hg2 N2B 2.466(8) 2_655 ?
Hg2 N1B 2.484(7) . ?
Hg2 N1B 2.484(7) 2_655 ?
Hg2 O11B 2.559(5) . ?
Hg2 O11B 2.559(5) 2_655 ?
Hg2 O21B 2.571(6) 2_655 ?
Hg2 O21B 2.571(6) . ?
C1B N1B 1.471(12) . ?
C1B C4B 1.541(12) 2_655 ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
N1B C11B 1.462(10) . ?
N1B C2B 1.478(11) . ?
C2B C3B 1.505(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B N2B 1.494(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
N2B C21B 1.452(11) . ?
N2B C4B 1.482(10) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C11B C12B 1.535(11) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O11B 1.257(9) . ?
C12B O12B 1.259(9) . ?
C21B C22B 1.533(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B O22B 1.249(11) . ?
C22B O21B 1.254(10) . ?
O1W H1X 0.7926 . ?
O1W H1Y 0.8161 . ?
O2W H2X 0.8249 . ?
O2W H2Y 0.8266 . ?
O3W H3X 0.8184 . ?
O3W H3Y 0.8668 . ?
O4W H4X 0.8806 . ?
O4W H4Y 0.8223 . ?
O5X H5E 0.8221 . ?
O5X H5F 0.8683 . ?
O6X H6E 0.8215 . ?
O6X H6F 0.8235 . ?
O6Y H6G 0.8312 . ?
O6Y H6H 0.8698 . ?
O7W H7X 0.7429 . ?
O7W H7Y 0.9686 . ?
O8W H8E 0.8226 . ?
O8W H8F 0.8207 . ?
O8V H8G 0.8179 . ?
O8V H8H 0.8178 . ?
O8X H8I 0.8219 . ?
O8X H8J 0.8211 . ?
O8Y H8K 0.8170 . ?
O8Y H8L 0.8202 . ?
O8Z H8M 0.8250 . ?
O8Z H8N 0.8229 . ?
O8Z H8M 0.8250 2_757 ?
O9W H9X 0.8180 . ?
O9W H9Y 0.8574 . ?
O10W H10X 0.8245 . ?
O10W H10Y 0.8361 . ?
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
O1W H1X O12B 0.79 1.97 2.762(9) 176 . yes
O2W H2X O10W 0.82 1.91 2.677(13) 155 . yes
O2W H2Y O5X 0.83 2.16 2.82(3) 137 2_655 yes
O2W H2Y O8W^a 0.83 2.49 3.08(3) 129 2_655 yes
O2W H2Y O8V^b 0.83 2.17 2.78(3) 131 2_655 yes
O3W H3X O6Y^b 0.82 2.05 2.62(3) 127 2_655 yes
O3W H3X O8W^a 0.82 2.22 2.97(3) 152 2_655 yes
O3W H3Y O22B 0.87 1.91 2.765(12) 171 . yes
O4W H4X O10W 0.88 2.02 2.781(11) 144 6_566 yes
O4W H4Y O3W 0.82 2.43 3.186(13) 154 6_566 yes
O4W H4Y O6Y^b 0.82 2.29 2.96(3) 138 5_666 yes
O5X H5E O2W 0.82 2.01 2.82(3) 167 2_655 yes
O5X H5F O12B 0.87 2.33 3.20(2) 178 5_666 yes
O6X^a H6E^a O12A 0.82 2.10 2.81(2) 144 . yes
O6X^a H6F^a O5X 0.82 2.28 2.96(3) 141 . yes
O6X^a H6F^a O8W^a 0.82 2.23 2.75(4) 122 . yes
O6Y^b H6G^b O8V^b 0.83 2.07 2.63(4) 124 . yes
O6Y^b H6H^b O12A 0.87 1.94 2.80(2) 168 . yes
O7W H7Y O21B 0.97 1.83 2.780(8) 165 . yes
O8W^a H8E^a O2W 0.82 2.50 3.08(3) 128 2_655 yes
O8W^a H8F^a O6X^a 0.82 1.96 2.75(4) 161 . yes
O8V^b H8G^b O2W 0.82 1.99 2.78(3) 164 2_655 yes
O8X^c H8I^c O2W 0.82 2.16 2.91(3) 151 6_667 yes
O9W H9X O21B 0.82 2.17 2.969(8) 168 2_655 yes
O9W H9Y O11A 0.86 1.91 2.746(8) 165 6_565 yes
O10W H10X O22B 0.82 1.92 2.699(10) 157 . yes
O10W H10Y O12A 0.84 1.90 2.733(10) 176 5_666 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
C4A C1A N1A C11A 154.2(6) 2_656 . . . ?
C4A C1A N1A C2A -79.1(8) 2_656 . . . ?
C4A C1A N1A Hg1 39.5(7) 2_656 . . . ?
C11A N1A C2A C3A -73.2(8) . . . . ?
C1A N1A C2A C3A 160.4(7) . . . . ?
Hg1 N1A C2A C3A 42.6(8) . . . . ?
N1A C2A C3A N2A -56.8(9) . . . . ?
C2A C3A N2A C4A -80.9(8) . . . . ?
C2A C3A N2A C21A 156.4(6) . . . . ?
C2A C3A N2A Hg1 38.2(7) . . . . ?
C3A N2A C4A C1A 162.8(7) . . . 2_656 ?
C21A N2A C4A C1A -75.7(9) . . . 2_656 ?
Hg1 N2A C4A C1A 42.7(7) . . . 2_656 ?
C2A N1A C11A C12A 155.9(7) . . . . ?
C1A N1A C11A C12A -77.3(8) . . . . ?
Hg1 N1A C11A C12A 38.3(7) . . . . ?
N1A C11A C12A O11A -9.7(10) . . . . ?
N1A C11A C12A O12A 172.3(7) . . . . ?
O12A C12A O11A Hg1 152.1(6) . . . . ?
C11A C12A O11A Hg1 -25.7(8) . . . . ?
C4A N2A C21A C22A 157.7(7) . . . . ?
C3A N2A C21A C22A -79.3(8) . . . . ?
Hg1 N2A C21A C22A 39.6(8) . . . . ?
N2A C21A C22A O21A -4.0(11) . . . . ?
N2A C21A C22A O22A 176.4(7) . . . . ?
O22A C22A O21A Ca1 7.4(7) . . . 5_666 ?
C21A C22A O21A Ca1 -172.1(7) . . . 5_666 ?
O22A C22A O21A Hg1 149.7(6) . . . . ?
C21A C22A O21A Hg1 -29.8(8) . . . . ?
Ca1 C22A O21A Hg1 142.3(3) 5_666 . . . ?
O21A C22A O22A Ca1 -164.5(7) . . . . ?
C21A C22A O22A Ca1 15.0(14) . . . . ?
Ca1 C22A O22A Ca1 -156.6(11) 5_666 . . . ?
O21A C22A O22A Ca1 -7.9(8) . . . 5_666 ?
C21A C22A O22A Ca1 171.6(6) . . . 5_666 ?
C4B C1B N1B C11B -158.3(7) 2_655 . . . ?
C4B C1B N1B C2B 78.0(8) 2_655 . . . ?
C4B C1B N1B Hg2 -39.4(7) 2_655 . . . ?
C11B N1B C2B C3B 75.7(9) . . . . ?
C1B N1B C2B C3B -162.3(7) . . . . ?
Hg2 N1B C2B C3B -44.9(8) . . . . ?
N1B C2B C3B N2B 59.5(9) . . . . ?
C2B C3B N2B C21B -157.4(7) . . . . ?
C2B C3B N2B C4B 79.3(9) . . . . ?
C2B C3B N2B Hg2 -38.8(8) . . . . ?
C21B N2B C4B C1B 77.4(10) . . . 2_655 ?
C3B N2B C4B C1B -160.1(8) . . . 2_655 ?
Hg2 N2B C4B C1B -41.9(9) . . . 2_655 ?
C1B N1B C11B C12B 78.9(8) . . . . ?
C2B N1B C11B C12B -157.9(7) . . . . ?
Hg2 N1B C11B C12B -38.6(9) . . . . ?
N1B C11B C12B O11B 14.6(11) . . . . ?
N1B C11B C12B O12B -166.2(7) . . . . ?
O12B C12B O11B Hg2 -161.7(6) . . . . ?
C11B C12B O11B Hg2 17.4(9) . . . . ?
O12B C12B O11B Ca1 -10.3(8) . . . . ?
C11B C12B O11B Ca1 168.8(7) . . . . ?
O11B C12B O12B Ca1 10.8(8) . . . . ?
C11B C12B O12B Ca1 -168.4(6) . . . . ?
C4B N2B C21B C22B -163.4(7) . . . . ?
C3B N2B C21B C22B 73.8(9) . . . . ?
Hg2 N2B C21B C22B -44.5(8) . . . . ?
N2B C21B C22B O22B -156.9(8) . . . . ?
N2B C21B C22B O21B 25.3(11) . . . . ?
O22B C22B O21B Hg2 -169.8(7) . . . . ?
C21B C22B O21B Hg2 7.8(9) . . . . ?
