#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:13:09 +0200 (Fri 07 de Oct de 2022) $
#$Revision: 278462 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/16/7061699.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_7061699
loop_
_publ_author_name
'Laha, Soumik'
'Sathapathi, Dibyendu'
'Das, Mainak'
'Das, Manik'
'Ray, Partha Pratim'
'Bag, Arijit'
'Samanta, Bidhan Chandra'
'Das, Uttam Kumar'
'Maity, Tithi'
_publ_section_title
;
 Synthesis, characterization and multi-dimensional application approach
 for two distinctive tetra nuclear, first-time reported, Fe3+/Hg2+ and
 Fe3+/Cd2+ clusters from a new Fe3+ containing metalloligand
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16730
_journal_page_last               16742
_journal_paper_doi               10.1039/D2NJ03357G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H44 Cl4 Fe2 Hg2 N4 O9, H2O'
_chemical_formula_sum            'C40 H46 Cl4 Fe2 Hg2 N4 O10'
_chemical_formula_weight         1397.49
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.537(4)
_cell_angle_beta                 116.910(3)
_cell_angle_gamma                95.298(4)
_cell_formula_units_Z            2
_cell_length_a                   13.4219(11)
_cell_length_b                   14.2127(12)
_cell_length_c                   14.3147(12)
_cell_measurement_reflns_used    1716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.519
_cell_measurement_theta_min      2.240
_cell_volume                     2357.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.519
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    7.379
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Redish brown'
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       Tetragonal
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.638
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         16861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0365
_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)+(0.0299P)²+0.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10385
_reflns_number_total             16861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03357g2.cif
_cod_data_source_block           TM_T27_0m_a
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061697--7061699.cif.
;
_cod_original_cell_volume        2357.5(3)
_cod_database_code               7061699
_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_min   0.417
_shelx_estimated_absorpt_t_max   0.642
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
Hg1 Hg 0.19969(2) 0.90556(2) 0.10633(2) 0.04781(5) Uani 1 1 d . . . . .
Hg2 Hg 0.76863(2) 0.59716(2) 0.38432(2) 0.04764(5) Uani 1 1 d . . . . .
Fe1 Fe 0.47688(4) 0.61254(3) 0.28183(4) 0.03398(11) Uani 1 1 d . . . . .
Fe2 Fe 0.45572(4) 0.85168(3) 0.30820(4) 0.03410(11) Uani 1 1 d . . . . .
Cl1 Cl 0.81192(11) 0.46476(10) 0.45905(11) 0.0764(4) Uani 1 1 d . . . . .
Cl2 Cl 0.79247(9) 0.73978(8) 0.33274(9) 0.0587(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15471(12) 1.04126(9) 0.17876(10) 0.0816(4) Uani 1 1 d . . . . .
Cl4 Cl 0.18568(12) 0.76761(9) -0.01250(10) 0.0767(4) Uani 1 1 d . . . . .
C1 C 0.9173(4) 0.4941(4) 0.2519(5) 0.0852(16) Uani 1 1 d . . . . .
H1A H 0.911474 0.560041 0.246793 0.128 Uiso 1 1 calc R U . . .
H1B H 0.973901 0.475028 0.233096 0.128 Uiso 1 1 calc R U . . .
H1C H 0.938712 0.488986 0.324325 0.128 Uiso 1 1 calc R U . . .
C2 C 0.8069(4) 0.4300(3) 0.1777(4) 0.0689(13) Uani 1 1 d . . . . .
H2A H 0.793673 0.422184 0.104111 0.083 Uiso 1 1 calc R U . . .
H2B H 0.806863 0.366486 0.194005 0.083 Uiso 1 1 calc R U . . .
O3 O 0.7184(2) 0.47173(19) 0.1886(2) 0.0539(7) Uani 1 1 d . . . . .
C4 C 0.6077(3) 0.4282(3) 0.1155(3) 0.0425(8) Uani 1 1 d . . . . .
C5 C 0.5769(4) 0.3548(3) 0.0256(3) 0.0495(10) Uani 1 1 d . . . . .
H5 H 0.632869 0.329063 0.014443 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4620(4) 0.3190(3) -0.0487(3) 0.0535(10) Uani 1 1 d . . . . .
H6 H 0.441527 0.269345 -0.108977 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3808(4) 0.3570(3) -0.0323(3) 0.0491(9) Uani 1 1 d . . . . .
H7 H 0.304593 0.334217 -0.082719 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4096(3) 0.4308(2) 0.0602(3) 0.0409(8) Uani 1 1 d . . . . .
C9 C 0.5245(3) 0.4670(2) 0.1363(3) 0.0362(7) Uani 1 1 d . . . . .
O10 O 0.5578(2) 0.53567(17) 0.22532(18) 0.0399(5) Uani 1 1 d . . . . .
C11 C 0.3176(3) 0.4663(3) 0.0708(3) 0.0442(9) Uani 1 1 d . . . . .
H11 H 0.244099 0.437274 0.017513 0.053 Uiso 1 1 calc R U . . .
N12 N 0.3280(3) 0.5342(2) 0.1470(2) 0.0430(7) Uani 1 1 d . . . . .
C13 C 0.2290(3) 0.5612(3) 0.1557(3) 0.0524(10) Uani 1 1 d . . . . .
H13A H 0.159324 0.519906 0.097855 0.063 Uiso 1 1 calc R U . . .
H13B H 0.225119 0.628220 0.151249 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2445(3) 0.5478(3) 0.2642(3) 0.0500(10) Uani 1 1 d . . . . .
H14A H 0.197006 0.584184 0.284905 0.060 Uiso 1 1 calc R U . . .
H14B H 0.222540 0.479724 0.260186 0.060 Uiso 1 1 calc R U . . .
N15 N 0.3652(2) 0.5834(2) 0.3440(2) 0.0407(7) Uani 1 1 d . . . . .
C16 C 0.3937(3) 0.5907(3) 0.4439(3) 0.0447(9) Uani 1 1 d . . . . .
H16 H 0.335972 0.571921 0.459712 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5061(3) 0.6250(3) 0.5335(3) 0.0418(8) Uani 1 1 d . . . . .
C18 C 0.5160(4) 0.6437(3) 0.6379(3) 0.0545(10) Uani 1 1 d . . . . .
H18 H 0.452081 0.628987 0.646403 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6200(4) 0.6836(3) 0.7269(3) 0.0580(11) Uani 1 1 d . . . . .
H19 H 0.625522 0.697635 0.795108 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7166(4) 0.7030(3) 0.7153(3) 0.0525(10) Uani 1 1 d . . . . .
H20 H 0.786312 0.730356 0.775871 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7105(3) 0.6821(3) 0.6150(3) 0.0417(8) Uani 1 1 d . . . . .
C22 C 0.6040(3) 0.6432(2) 0.5207(3) 0.0365(7) Uani 1 1 d . . . . .
O23 O 0.6012(2) 0.62581(19) 0.42624(18) 0.0432(6) Uani 1 1 d . . . . .
O24 O 0.8012(2) 0.6991(2) 0.5962(2) 0.0517(7) Uani 1 1 d . . . . .
C25 C 0.9116(4) 0.7349(3) 0.6873(3) 0.0612(11) Uani 1 1 d . . . . .
H25A H 0.929456 0.690617 0.734873 0.073 Uiso 1 1 calc R U . . .
H25B H 0.913711 0.797923 0.727205 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9969(4) 0.7435(4) 0.6464(4) 0.0781(15) Uani 1 1 d . . . . .
H26A H 0.995643 0.680546 0.608660 0.117 Uiso 1 1 calc R U . . .
H26B H 1.071630 0.768810 0.706196 0.117 Uiso 1 1 calc R U . . .
H26C H 0.977834 0.786583 0.598456 0.117 Uiso 1 1 calc R U . . .
C27 C 0.1604(5) 1.0099(5) -0.1120(4) 0.102(2) Uani 1 1 d . . . . .
H27A H 0.158210 0.941371 -0.130596 0.154 Uiso 1 1 calc R U . . .
H27B H 0.125072 1.033112 -0.176574 0.154 Uiso 1 1 calc R U . . .
H27C H 0.120222 1.021762 -0.071546 0.154 Uiso 1 1 calc R U . . .
C28 C 0.2819(5) 1.0621(4) -0.0452(4) 0.0825(16) Uani 1 1 d . . . . .
H28A H 0.321851 1.054721 -0.087147 0.099 Uiso 1 1 calc R U . . .
H28B H 0.285006 1.130853 -0.021571 0.099 Uiso 1 1 calc R U . . .
O29 O 0.3336(3) 1.0199(2) 0.0465(2) 0.0665(8) Uani 1 1 d . . . . .
C30 C 0.4487(4) 1.0484(3) 0.1116(3) 0.0548(10) Uani 1 1 d . . . . .
C31 C 0.5176(5) 1.1172(4) 0.0981(4) 0.0755(15) Uani 1 1 d . . . . .
H31 H 0.485186 1.148709 0.042487 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6327(5) 1.1399(4) 0.1650(5) 0.0816(16) Uani 1 1 d . . . . .
H32 H 0.677652 1.185473 0.153401 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6817(4) 1.0963(3) 0.2480(4) 0.0673(13) Uani 1 1 d . . . . .
H33 H 0.759995 1.112315 0.292999 0.081 Uiso 1 1 calc R U . . .
C34 C 0.6143(3) 1.0264(3) 0.2667(3) 0.0500(9) Uani 1 1 d . . . . .
C35 C 0.4957(3) 1.0016(3) 0.1976(3) 0.0441(8) Uani 1 1 d . . . . .
O36 O 0.4268(2) 0.93867(18) 0.2114(2) 0.0470(6) Uani 1 1 d . . . . .
C37 C 0.6721(3) 0.9878(3) 0.3600(3) 0.0505(10) Uani 1 1 d . . . . .
H37 H 0.750044 1.010289 0.402520 0.061 Uiso 1 1 calc R U . . .
N38 N 0.6243(3) 0.9248(2) 0.3888(2) 0.0436(7) Uani 1 1 d . . . . .
C39 C 0.6890(3) 0.8949(3) 0.4895(3) 0.0528(10) Uani 1 1 d . . . . .
H39A H 0.763683 0.936270 0.531788 0.063 Uiso 1 1 calc R U . . .
H39B H 0.698412 0.828215 0.474426 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6209(3) 0.9047(3) 0.5502(3) 0.0494(9) Uani 1 1 d . . . . .
H40A H 0.646262 0.868045 0.605525 0.059 Uiso 1 1 calc R U . . .
H40B H 0.631507 0.972375 0.584475 0.059 Uiso 1 1 calc R U . . .
N41 N 0.5004(3) 0.8670(2) 0.4722(2) 0.0400(7) Uani 1 1 d . . . . .
C42 C 0.4326(3) 0.8407(3) 0.5079(3) 0.0442(9) Uani 1 1 d . . . . .
H42 H 0.465091 0.842720 0.581218 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3113(3) 0.8085(2) 0.4456(3) 0.0420(8) Uani 1 1 d . . . . .
C44 C 0.2533(4) 0.7745(3) 0.4985(4) 0.0570(11) Uani 1 1 d . . . . .
H44 H 0.294389 0.769918 0.569583 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1375(4) 0.7483(3) 0.4461(4) 0.0616(12) Uani 1 1 d . . . . .
H45 H 0.100272 0.726586 0.482006 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0746(4) 0.7538(3) 0.3393(4) 0.0578(11) Uani 1 1 d . . . . .
H46 H -0.004433 0.737151 0.304627 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1296(3) 0.7841(3) 0.2845(3) 0.0444(8) Uani 1 1 d . . . . .
C48 C 0.2493(3) 0.8126(2) 0.3366(3) 0.0375(8) Uani 1 1 d . . . . .
O49 O 0.2990(2) 0.84362(18) 0.28256(19) 0.0412(6) Uani 1 1 d . . . . .
O50 O 0.0749(2) 0.7876(2) 0.1783(2) 0.0564(7) Uani 1 1 d . . . . .
C51 C -0.0446(4) 0.7527(4) 0.1198(4) 0.0835(17) Uani 1 1 d . . . . .
H51A H -0.082725 0.792953 0.149591 0.100 Uiso 1 1 calc R U . . .
H51B H -0.062103 0.686595 0.125080 0.100 Uiso 1 1 calc R U . . .
C52 C -0.0847(4) 0.7555(5) 0.0054(4) 0.100(2) Uani 1 1 d . . . . .
H52A H -0.065431 0.820823 0.001027 0.150 Uiso 1 1 calc R U . . .
H52B H -0.165794 0.734079 -0.034615 0.150 Uiso 1 1 calc R U . . .
H52C H -0.048891 0.713541 -0.024266 0.150 Uiso 1 1 calc R U . . .
O53 O 0.4697(2) 0.73216(16) 0.26168(19) 0.0423(6) Uani 1 1 d . . . . .
O54A O 0.0123(13) 0.0108(12) 0.5695(10) 0.369(7) Uiso 0.9293 1 d . . P . .
O54B O -0.003(4) 0.028(3) 0.501(4) 0.060(12) Uiso 0.0707 1 d . . P . .
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'
Fe Fe 0.3463 0.8444 '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
Cl3 Hg1 Cl4 160.93(5) . . ?
Cl3 Hg1 O49 97.32(6) . . ?
Cl4 Hg1 O49 97.42(6) . . ?
Cl1 Hg2 Cl2 160.18(4) . . ?
Cl1 Hg2 O23 97.56(6) . . ?
Cl2 Hg2 O23 98.70(6) . . ?
Cl1 Hg2 O10 103.88(6) . . ?
Cl2 Hg2 O10 93.74(6) . . ?
O23 Hg2 O10 62.04(7) . . ?
O53 Fe1 O10 118.25(11) . . ?
O53 Fe1 O23 106.18(11) . . ?
O10 Fe1 O23 88.83(10) . . ?
O53 Fe1 N12 100.82(12) . . ?
O10 Fe1 N12 86.65(11) . . ?
O23 Fe1 N12 151.37(12) . . ?
O53 Fe1 N15 105.72(11) . . ?
O10 Fe1 N15 135.11(11) . . ?
O23 Fe1 N15 87.27(11) . . ?
N12 Fe1 N15 76.32(12) . . ?
O53 Fe2 O36 117.35(12) . . ?
O53 Fe2 O49 106.78(11) . . ?
O36 Fe2 O49 88.73(10) . . ?
O53 Fe2 N38 101.69(12) . . ?
O36 Fe2 N38 87.00(11) . . ?
O49 Fe2 N38 149.82(11) . . ?
O53 Fe2 N41 106.49(11) . . ?
O36 Fe2 N41 135.46(11) . . ?
O49 Fe2 N41 85.91(11) . . ?
N38 Fe2 N41 76.49(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 109.4(4) . . ?
O3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 O3 C2 117.4(3) . . ?
O3 C4 C5 124.2(3) . . ?
O3 C4 C9 114.7(3) . . ?
C5 C4 C9 121.1(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 C11 122.8(3) . . ?
C7 C8 C11 117.2(3) . . ?
O10 C9 C8 123.2(3) . . ?
O10 C9 C4 119.2(3) . . ?
C8 C9 C4 117.6(3) . . ?
C9 O10 Fe1 133.3(2) . . ?
C9 O10 Hg2 126.3(2) . . ?
Fe1 O10 Hg2 100.36(9) . . ?
N12 C11 C8 125.7(3) . . ?
N12 C11 H11 117.2 . . ?
C8 C11 H11 117.2 . . ?
C11 N12 C13 122.0(3) . . ?
C11 N12 Fe1 128.2(3) . . ?
C13 N12 Fe1 109.5(2) . . ?
N12 C13 C14 106.7(3) . . ?
N12 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
N12 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N15 C14 C13 108.1(3) . . ?
N15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 N15 C14 118.0(3) . . ?
C16 N15 Fe1 125.8(3) . . ?
C14 N15 Fe1 116.1(2) . . ?
N15 C16 C17 126.5(3) . . ?
N15 C16 H16 116.8 . . ?
C17 C16 H16 116.8 . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 C16 117.3(3) . . ?
C22 C17 C16 122.7(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O24 C21 C20 124.7(4) . . ?
O24 C21 C22 114.7(3) . . ?
C20 C21 C22 120.6(4) . . ?
O23 C22 C17 123.1(3) . . ?
O23 C22 C21 118.9(3) . . ?
C17 C22 C21 118.0(3) . . ?
C22 O23 Fe1 131.1(2) . . ?
C22 O23 Hg2 128.0(2) . . ?
Fe1 O23 Hg2 100.89(9) . . ?
C21 O24 C25 118.0(3) . . ?
O24 C25 C26 108.0(3) . . ?
O24 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O24 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C28 C27 107.5(4) . . ?
O29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C30 O29 C28 117.4(4) . . ?
O29 C30 C31 124.7(4) . . ?
O29 C30 C35 114.9(3) . . ?
C31 C30 C35 120.3(4) . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 C37 123.5(3) . . ?
C33 C34 C37 116.8(4) . . ?
O36 C35 C34 123.1(3) . . ?
O36 C35 C30 119.1(4) . . ?
C34 C35 C30 117.8(3) . . ?
C35 O36 Fe2 132.4(2) . . ?
N38 C37 C34 124.9(4) . . ?
N38 C37 H37 117.5 . . ?
C34 C37 H37 117.5 . . ?
C37 N38 C39 120.9(3) . . ?
C37 N38 Fe2 128.1(3) . . ?
C39 N38 Fe2 111.0(2) . . ?
N38 C39 C40 106.5(3) . . ?
N38 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
N38 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
N41 C40 C39 107.9(3) . . ?
N41 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
N41 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C42 N41 C40 118.2(3) . . ?
C42 N41 Fe2 125.3(3) . . ?
C40 N41 Fe2 116.3(2) . . ?
N41 C42 C43 126.3(3) . . ?
N41 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
C48 C43 C44 119.7(4) . . ?
C48 C43 C42 122.8(3) . . ?
C44 C43 C42 117.5(4) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O50 C47 C46 123.9(4) . . ?
O50 C47 C48 115.3(3) . . ?
C46 C47 C48 120.9(4) . . ?
O49 C48 C47 119.3(3) . . ?
O49 C48 C43 122.5(3) . . ?
C47 C48 C43 118.2(3) . . ?
C48 O49 Fe2 130.7(2) . . ?
C48 O49 Hg1 126.0(2) . . ?
Fe2 O49 Hg1 103.24(9) . . ?
C47 O50 C51 117.6(3) . . ?
O50 C51 C52 108.6(4) . . ?
O50 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O50 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Fe1 O53 Fe2 147.33(15) . . ?
O54B O54A O54B 47(4) . 2_556 ?
O54B O54B O54A 68(7) 2_556 . ?
O54B O54B O54A 65(6) 2_556 2_556 ?
O54A O54B O54A 133(4) . 2_556 ?
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 Cl3 2.2974(11) . ?
Hg1 Cl4 2.3044(11) . ?
Hg1 O49 2.612(2) . ?
Hg2 Cl1 2.3085(12) . ?
Hg2 Cl2 2.3123(11) . ?
Hg2 O23 2.624(2) . ?
Hg2 O10 2.647(2) . ?
Fe1 O53 1.775(2) . ?
Fe1 O10 1.936(2) . ?
Fe1 O23 1.945(2) . ?
Fe1 N12 2.085(3) . ?
Fe1 N15 2.104(3) . ?
Fe2 O53 1.778(2) . ?
Fe2 O36 1.941(2) . ?
Fe2 O49 1.953(2) . ?
Fe2 N38 2.082(3) . ?
Fe2 N41 2.110(3) . ?
C1 C2 1.470(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O3 1.434(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C4 1.376(4) . ?
C4 C5 1.381(5) . ?
C4 C9 1.414(5) . ?
C5 C6 1.401(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(5) . ?
C8 C11 1.436(5) . ?
C9 O10 1.329(4) . ?
C11 N12 1.277(4) . ?
C11 H11 0.9300 . ?
N12 C13 1.467(5) . ?
C13 C14 1.519(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N15 1.472(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N15 C16 1.284(5) . ?
C16 C17 1.436(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(5) . ?
C17 C22 1.415(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9300 . ?
C21 O24 1.370(4) . ?
C21 C22 1.425(5) . ?
C22 O23 1.315(4) . ?
O24 C25 1.432(5) . ?
C25 C26 1.506(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.501(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O29 1.441(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O29 C30 1.370(5) . ?
C30 C31 1.380(6) . ?
C30 C35 1.415(5) . ?
C31 C32 1.369(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.421(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(5) . ?
C34 C37 1.439(6) . ?
C35 O36 1.328(4) . ?
C37 N38 1.281(5) . ?
C37 H37 0.9300 . ?
N38 C39 1.466(5) . ?
C39 C40 1.520(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N41 1.469(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N41 C42 1.285(5) . ?
C42 C43 1.438(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.413(5) . ?
C43 C44 1.414(5) . ?
C44 C45 1.365(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(5) . ?
C46 H46 0.9300 . ?
C47 O50 1.369(4) . ?
C47 C48 1.412(5) . ?
C48 O49 1.328(4) . ?
O50 C51 1.421(5) . ?
C51 C52 1.484(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O54A O54B 0.98(5) . ?
O54A O54B 1.01(5) 2_556 ?
O54B O54B 0.79(7) 2_556 ?
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
C46 H46 Cl2 0.93 2.93 3.731(4) 144.7 1_455 yes
C40 H40A Cl3 0.97 2.99 3.567(4) 119.7 2_676 yes
C25 H25B Cl3 0.97 2.89 3.826(5) 161.8 2_676 yes
C16 H16 Cl1 0.93 2.77 3.689(4) 170.4 2_666 yes
C5 H5 Cl4 0.93 2.91 3.831(4) 169.4 2_665 yes
C2 H2A Cl4 0.97 2.89 3.399(4) 113.6 2_665 yes
C2 H2A Cl4 0.97 2.89 3.399(4) 113.6 2_665 yes
C5 H5 Cl4 0.93 2.91 3.831(4) 169.4 2_665 yes
C16 H16 Cl1 0.93 2.77 3.689(4) 170.4 2_666 yes
C25 H25B Cl3 0.97 2.89 3.826(5) 161.8 2_676 yes
C40 H40A Cl3 0.97 2.99 3.567(4) 119.7 2_676 yes
C46 H46 Cl2 0.93 2.93 3.731(4) 144.7 1_455 yes
