#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/30/4313052.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_4313052
loop_
_publ_author_name
'Gang Li'
'Yinglin Song'
'Hongwei Hou'
'Linke Li'
'Yaoting Fan'
'Yu Zhu'
'Xiangru Meng'
'Liwei Mi'
_publ_section_title
;
 Synthesis, Crystal Structures, and Third-Order Nonlinear Optical
 Properties of a Series of Ferrocenyl Organometallics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1021/ic0258633
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C27 H28 Fe Hg N4 O7'
_chemical_formula_weight         776.97
_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           SHELXL-97
_cell_angle_alpha                108.52(3)
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.067(2)
_cell_length_b                   10.344(2)
_cell_length_c                   13.959(3)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1349.2(6)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.8873
_diffrn_measured_fraction_theta_max 0.8873
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       'Osillation   frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4551
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2725
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.929
_refine_diff_density_min         -2.744
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1208P)²+0.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3963
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258633_s2_2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1349.1(5)
_cod_database_code               4313052
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.80792(12) -0.16795(12) 0.13779(10) 0.0411(3) Uani 1 1 d . . .
Hg1 Hg 0.08646(3) 0.44235(3) 0.36294(3) 0.04244(9) Uani 1 1 d . . .
N1 N -0.1145(6) 0.3252(7) 0.2944(6) 0.042(2) Uani 1 1 d . . .
N2 N 0.2532(7) 0.6074(7) 0.4390(5) 0.0399(18) Uani 1 1 d . . .
N3 N -0.4951(7) 0.0922(7) 0.1625(5) 0.0397(18) Uani 1 1 d . . .
H3B H -0.5631 0.1376 0.1701 0.048 Uiso 1 1 calc R . .
N4 N 0.5898(7) 0.9044(7) 0.6039(5) 0.0374(18) Uani 1 1 d . . .
H4A H 0.6665 0.8729 0.6047 0.045 Uiso 1 1 calc R . .
O1 O -0.4352(7) -0.1212(7) 0.0952(6) 0.066(2) Uani 1 1 d . . .
O2 O 0.4911(7) 1.1003(7) 0.6582(5) 0.0545(19) Uani 1 1 d . . .
O3 O 0.1403(7) 0.3979(8) 0.1958(5) 0.063(2) Uani 1 1 d . . .
O4 O 0.3138(7) 0.2843(8) 0.2241(6) 0.066(2) Uani 1 1 d . . .
O5 O 0.1829(6) 0.2565(6) 0.4208(5) 0.0500(17) Uani 1 1 d . . .
O6 O 0.0663(7) 0.3671(7) 0.5321(6) 0.061(2) Uani 1 1 d . . .
O7 O 0.4251(9) 1.3742(9) 0.7450(7) 0.084(3) Uani 1 1 d . . .
H9 H 0.3736 1.3243 0.6925 0.127 Uiso 1 1 calc R . .
C1 C -0.8976(10) -0.2946(10) 0.2031(8) 0.063(3) Uani 1 1 d . . .
H1A H -0.9457 -0.3876 0.1666 0.075 Uiso 1 1 calc R . .
C2 C -0.9563(11) -0.1692(14) 0.2221(9) 0.076(4) Uani 1 1 d . . .
H2A H -1.0521 -0.1618 0.2003 0.091 Uiso 1 1 calc R . .
C3 C -0.8529(10) -0.0570(11) 0.2761(9) 0.068(4) Uani 1 1 d . . .
H3A H -0.8635 0.0408 0.2998 0.082 Uiso 1 1 calc R . .
C4 C -0.7314(9) -0.1158(9) 0.2919(7) 0.045(2) Uani 1 1 d . . .
C5 C -0.7571(11) -0.2603(9) 0.2458(7) 0.054(3) Uani 1 1 d . . .
H5A H -0.6905 -0.3249 0.2448 0.065 Uiso 1 1 calc R . .
C6 C -0.7112(11) -0.2472(10) 0.0169(7) 0.054(3) Uani 1 1 d . . .
H6A H -0.6518 -0.3191 0.0105 0.065 Uiso 1 1 calc R . .
C7 C -0.8535(11) -0.2684(12) -0.0202(7) 0.065(3) Uani 1 1 d . . .
H7A H -0.9094 -0.3578 -0.0554 0.078 Uiso 1 1 calc R . .
C8 C -0.9021(12) -0.1377(11) 0.0050(9) 0.074(3) Uani 1 1 d . . .
H8A H -0.9962 -0.1207 -0.0107 0.088 Uiso 1 1 calc R . .
C9 C -0.7846(9) -0.0348(10) 0.0585(8) 0.063(3) Uani 1 1 d . . .
H9A H -0.7858 0.0648 0.0853 0.075 Uiso 1 1 calc R . .
C10 C -0.6696(8) -0.1017(9) 0.0643(7) 0.043(2) Uani 1 1 d . . .
C11 C -0.5240(9) -0.0484(8) 0.1087(6) 0.041(2) Uani 1 1 d . . .
C12 C -0.1265(9) 0.1923(9) 0.2502(8) 0.050(3) Uani 1 1 d . . .
H12A H -0.0470 0.1520 0.2491 0.059 Uiso 1 1 calc R . .
C13 C -0.2472(9) 0.1062(9) 0.2049(7) 0.046(2) Uani 1 1 d . . .
H13A H -0.2477 0.0119 0.1756 0.055 Uiso 1 1 calc R . .
C14 C -0.3694(8) 0.1641(8) 0.2040(6) 0.0355(19) Uani 1 1 d . . .
C15 C -0.3564(10) 0.3077(9) 0.2495(7) 0.045(2) Uani 1 1 d . . .
H15A H -0.4339 0.3513 0.2494 0.054 Uiso 1 1 calc R . .
C16 C -0.2321(7) 0.3856(9) 0.2941(6) 0.041(2) Uani 1 1 d . . .
H16A H -0.2271 0.4803 0.3246 0.049 Uiso 1 1 calc R . .
C17 C 0.3831(8) 0.5831(9) 0.4369(7) 0.047(2) Uani 1 1 d . . .
H17A H 0.3972 0.4952 0.3988 0.056 Uiso 1 1 calc R . .
C18 C 0.4945(8) 0.6768(9) 0.4860(7) 0.044(2) Uani 1 1 d . . .
H18A H 0.5812 0.6545 0.4795 0.053 Uiso 1 1 calc R . .
C19 C 0.4747(6) 0.8112(7) 0.5482(6) 0.0293(18) Uani 1 1 d . . .
C20 C 0.3430(9) 0.8384(8) 0.5486(6) 0.040(2) Uani 1 1 d . . .
H20A H 0.3250 0.9256 0.5846 0.048 Uiso 1 1 calc R . .
C21 C 0.2355(9) 0.7321(8) 0.4935(7) 0.043(2) Uani 1 1 d . . .
H21A H 0.1470 0.7514 0.4958 0.052 Uiso 1 1 calc R . .
C22 C 0.5922(8) 1.0410(8) 0.6572(6) 0.035(2) Uani 1 1 d . . .
C23 C 0.2451(9) 0.3427(9) 0.1693(7) 0.049(3) Uani 1 1 d . . .
C24 C 0.2760(11) 0.3500(12) 0.0739(8) 0.067(3) Uani 1 1 d . . .
H24A H 0.2116 0.3984 0.0455 0.100 Uiso 1 1 calc R . .
H24B H 0.2713 0.2586 0.0262 0.100 Uiso 1 1 calc R . .
H24C H 0.3658 0.3978 0.0861 0.100 Uiso 1 1 calc R . .
C25 C 0.1297(8) 0.2701(9) 0.4970(7) 0.043(2) Uani 1 1 d . . .
C26 C 0.1458(11) 0.1648(11) 0.5515(9) 0.067(3) Uani 1 1 d . . .
H26A H 0.1966 0.0960 0.5162 0.100 Uiso 1 1 calc R . .
H26B H 0.0579 0.1221 0.5517 0.100 Uiso 1 1 calc R . .
H26C H 0.1931 0.2097 0.6211 0.100 Uiso 1 1 calc R . .
C27 C 0.3645(15) 1.3851(14) 0.8288(11) 0.096(4) Uani 1 1 d . . .
H27A H 0.2884 1.3144 0.8096 0.144 Uiso 1 1 calc R . .
H27B H 0.3340 1.4737 0.8515 0.144 Uiso 1 1 calc R . .
H27C H 0.4290 1.3749 0.8835 0.144 Uiso 1 1 calc R . .
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'
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'
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
C9 Fe1 C2 124.1(5) . . ?
C9 Fe1 C4 122.4(4) . . ?
C2 Fe1 C4 67.4(4) . . ?
C9 Fe1 C3 107.0(5) . . ?
C2 Fe1 C3 40.6(4) . . ?
C4 Fe1 C3 40.7(4) . . ?
C9 Fe1 C5 157.3(4) . . ?
C2 Fe1 C5 68.4(5) . . ?
C4 Fe1 C5 40.3(3) . . ?
C3 Fe1 C5 69.1(5) . . ?
C9 Fe1 C1 160.9(4) . . ?
C2 Fe1 C1 40.9(5) . . ?
C4 Fe1 C1 67.5(4) . . ?
C3 Fe1 C1 69.0(4) . . ?
C5 Fe1 C1 40.5(4) . . ?
C9 Fe1 C10 39.9(4) . . ?
C2 Fe1 C10 161.5(5) . . ?
C4 Fe1 C10 110.9(4) . . ?
C3 Fe1 C10 125.8(4) . . ?
C5 Fe1 C10 123.2(4) . . ?
C1 Fe1 C10 157.1(4) . . ?
C9 Fe1 C6 68.2(4) . . ?
C2 Fe1 C6 154.7(4) . . ?
C4 Fe1 C6 128.0(4) . . ?
C3 Fe1 C6 164.1(4) . . ?
C5 Fe1 C6 109.1(4) . . ?
C1 Fe1 C6 120.6(4) . . ?
C10 Fe1 C6 40.9(4) . . ?
C9 Fe1 C8 41.4(4) . . ?
C2 Fe1 C8 105.3(5) . . ?
C4 Fe1 C8 156.2(4) . . ?
C3 Fe1 C8 119.0(5) . . ?
C5 Fe1 C8 160.4(4) . . ?
C1 Fe1 C8 122.8(4) . . ?
C10 Fe1 C8 68.4(4) . . ?
C6 Fe1 C8 68.1(5) . . ?
C9 Fe1 C7 68.3(4) . . ?
C2 Fe1 C7 119.1(4) . . ?
C4 Fe1 C7 163.3(4) . . ?
C3 Fe1 C7 153.8(4) . . ?
C5 Fe1 C7 125.2(4) . . ?
C1 Fe1 C7 106.6(4) . . ?
C10 Fe1 C7 68.1(4) . . ?
C6 Fe1 C7 40.2(4) . . ?
C8 Fe1 C7 40.3(5) . . ?
N2 Hg1 N1 163.8(3) . . ?
N2 Hg1 O3 94.6(3) . . ?
N1 Hg1 O3 90.3(3) . . ?
N2 Hg1 O5 98.9(2) . . ?
N1 Hg1 O5 95.0(2) . . ?
O3 Hg1 O5 103.3(2) . . ?
C12 N1 C16 117.2(7) . . ?
C12 N1 Hg1 119.8(6) . . ?
C16 N1 Hg1 122.9(5) . . ?
C21 N2 C17 116.5(7) . . ?
C21 N2 Hg1 122.9(6) . . ?
C17 N2 Hg1 120.4(5) . . ?
C14 N3 C11 126.0(7) . . ?
C22 N4 C19 126.3(7) . . ?
C23 O3 Hg1 123.6(7) . . ?
C25 O5 Hg1 99.3(6) . . ?
C5 C1 C2 107.7(8) . . ?
C5 C1 Fe1 69.7(6) . . ?
C2 C1 Fe1 69.3(7) . . ?
C3 C2 C1 108.9(9) . . ?
C3 C2 Fe1 69.8(7) . . ?
C1 C2 Fe1 69.8(6) . . ?
C2 C3 C4 106.1(9) . . ?
C2 C3 Fe1 69.6(6) . . ?
C4 C3 Fe1 69.7(6) . . ?
C5 C4 C3 110.1(8) . . ?
C5 C4 C22 122.5(9) . 2_566 ?
C3 C4 C22 127.3(8) . 2_566 ?
C5 C4 Fe1 69.9(5) . . ?
C3 C4 Fe1 69.7(6) . . ?
C22 C4 Fe1 124.0(7) 2_566 . ?
C4 C5 C1 107.2(9) . . ?
C4 C5 Fe1 69.8(6) . . ?
C1 C5 Fe1 69.8(6) . . ?
C7 C6 C10 107.9(9) . . ?
C7 C6 Fe1 70.7(6) . . ?
C10 C6 Fe1 69.4(5) . . ?
C6 C7 C8 108.6(9) . . ?
C6 C7 Fe1 69.1(5) . . ?
C8 C7 Fe1 69.7(6) . . ?
C7 C8 C9 106.6(9) . . ?
C7 C8 Fe1 70.0(6) . . ?
C9 C8 Fe1 68.2(6) . . ?
C10 C9 C8 108.6(9) . . ?
C10 C9 Fe1 70.4(6) . . ?
C8 C9 Fe1 70.3(6) . . ?
C9 C10 C6 108.3(7) . . ?
C9 C10 C11 131.7(8) . . ?
C6 C10 C11 120.0(8) . . ?
C9 C10 Fe1 69.7(6) . . ?
C6 C10 Fe1 69.6(6) . . ?
C11 C10 Fe1 126.0(6) . . ?
O1 C11 N3 121.8(7) . . ?
O1 C11 C10 122.3(7) . . ?
N3 C11 C10 115.9(8) . . ?
N1 C12 C13 125.7(8) . . ?
C12 C13 C14 118.7(8) . . ?
N3 C14 C15 119.2(8) . . ?
N3 C14 C13 125.1(7) . . ?
C15 C14 C13 115.8(7) . . ?
C16 C15 C14 121.7(8) . . ?
C15 C16 N1 120.9(8) . . ?
N2 C17 C18 125.1(8) . . ?
C17 C18 C19 118.1(7) . . ?
C20 C19 N4 124.9(7) . . ?
C20 C19 C18 117.2(6) . . ?
N4 C19 C18 117.9(6) . . ?
C19 C20 C21 119.1(7) . . ?
N2 C21 C20 123.8(8) . . ?
O2 C22 N4 123.5(7) . . ?
O2 C22 C4 122.2(7) . 2_566 ?
N4 C22 C4 114.1(7) . 2_566 ?
O4 C23 O3 121.2(10) . . ?
O4 C23 C24 123.4(9) . . ?
O3 C23 C24 115.4(10) . . ?
O5 C25 O6 123.1(10) . . ?
O5 C25 C26 118.4(8) . . ?
O6 C25 C26 118.5(9) . . ?
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
Fe1 C9 2.043(11) . ?
Fe1 C2 2.044(12) . ?
Fe1 C4 2.047(9) . ?
Fe1 C3 2.047(11) . ?
Fe1 C5 2.048(10) . ?
Fe1 C1 2.050(11) . ?
Fe1 C10 2.052(9) . ?
Fe1 C6 2.055(10) . ?
Fe1 C8 2.072(12) . ?
Fe1 C7 2.076(9) . ?
Hg1 N2 2.173(6) . ?
Hg1 N1 2.183(6) . ?
Hg1 O3 2.388(7) . ?
Hg1 O5 2.512(7) . ?
N1 C12 1.302(11) . ?
N1 C16 1.379(10) . ?
N2 C21 1.314(10) . ?
N2 C17 1.353(11) . ?
N3 C14 1.359(10) . ?
N3 C11 1.391(10) . ?
N4 C22 1.369(10) . ?
N4 C19 1.396(9) . ?
O1 C11 1.211(11) . ?
O2 C22 1.226(10) . ?
O3 C23 1.286(11) . ?
O4 C23 1.273(13) . ?
O5 C25 1.238(11) . ?
O6 C25 1.240(11) . ?
O7 C27 1.379(17) . ?
C1 C5 1.417(14) . ?
C1 C2 1.431(17) . ?
C2 C3 1.420(14) . ?
C3 C4 1.423(14) . ?
C4 C5 1.412(12) . ?
C4 C22 1.498(11) 2_566 ?
C6 C7 1.420(15) . ?
C6 C10 1.437(12) . ?
C7 C8 1.428(17) . ?
C8 C9 1.456(12) . ?
C9 C10 1.397(13) . ?
C10 C11 1.488(11) . ?
C12 C13 1.381(12) . ?
C13 C14 1.408(12) . ?
C14 C15 1.404(11) . ?
C15 C16 1.374(11) . ?
C17 C18 1.356(11) . ?
C18 C19 1.433(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.413(11) . ?
C22 C4 1.498(11) 2_566 ?
C23 C24 1.437(15) . ?
C25 C26 1.519(16) . ?
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
N2 Hg1 N1 C12 176.8(9) . . . . ?
O3 Hg1 N1 C12 69.1(8) . . . . ?
O5 Hg1 N1 C12 -34.3(8) . . . . ?
N2 Hg1 N1 C16 -2.3(15) . . . . ?
O3 Hg1 N1 C16 -110.1(7) . . . . ?
O5 Hg1 N1 C16 146.5(7) . . . . ?
N1 Hg1 N2 C21 16.3(15) . . . . ?
O3 Hg1 N2 C21 123.5(7) . . . . ?
O5 Hg1 N2 C21 -132.2(7) . . . . ?
N1 Hg1 N2 C17 -167.6(9) . . . . ?
O3 Hg1 N2 C17 -60.4(7) . . . . ?
O5 Hg1 N2 C17 43.9(7) . . . . ?
N2 Hg1 O3 C23 70.4(7) . . . . ?
N1 Hg1 O3 C23 -125.1(7) . . . . ?
O5 Hg1 O3 C23 -29.9(7) . . . . ?
N2 Hg1 O5 C25 95.0(5) . . . . ?
N1 Hg1 O5 C25 -76.6(5) . . . . ?
O3 Hg1 O5 C25 -168.0(5) . . . . ?
C9 Fe1 C1 C5 -163.4(11) . . . . ?
C2 Fe1 C1 C5 -119.1(8) . . . . ?
C4 Fe1 C1 C5 -38.1(6) . . . . ?
C3 Fe1 C1 C5 -82.1(6) . . . . ?
C10 Fe1 C1 C5 52.6(11) . . . . ?
C6 Fe1 C1 C5 83.8(6) . . . . ?
C8 Fe1 C1 C5 166.2(6) . . . . ?
C7 Fe1 C1 C5 125.2(6) . . . . ?
C9 Fe1 C1 C2 -44.3(14) . . . . ?
C4 Fe1 C1 C2 81.0(6) . . . . ?
C3 Fe1 C1 C2 37.1(6) . . . . ?
C5 Fe1 C1 C2 119.1(8) . . . . ?
C10 Fe1 C1 C2 171.7(8) . . . . ?
C6 Fe1 C1 C2 -157.0(6) . . . . ?
C8 Fe1 C1 C2 -74.7(7) . . . . ?
C7 Fe1 C1 C2 -115.6(6) . . . . ?
C5 C1 C2 C3 0.3(14) . . . . ?
Fe1 C1 C2 C3 -59.0(9) . . . . ?
C5 C1 C2 Fe1 59.3(8) . . . . ?
C9 Fe1 C2 C3 -75.8(8) . . . . ?
C4 Fe1 C2 C3 39.0(7) . . . . ?
C5 Fe1 C2 C3 82.6(7) . . . . ?
C1 Fe1 C2 C3 120.2(10) . . . . ?
C10 Fe1 C2 C3 -49.6(16) . . . . ?
C6 Fe1 C2 C3 171.9(10) . . . . ?
C8 Fe1 C2 C3 -117.0(8) . . . . ?
C7 Fe1 C2 C3 -158.1(7) . . . . ?
C9 Fe1 C2 C1 164.0(5) . . . . ?
C4 Fe1 C2 C1 -81.2(6) . . . . ?
C3 Fe1 C2 C1 -120.2(10) . . . . ?
C5 Fe1 C2 C1 -37.6(6) . . . . ?
C10 Fe1 C2 C1 -169.8(10) . . . . ?
C6 Fe1 C2 C1 51.7(14) . . . . ?
C8 Fe1 C2 C1 122.8(6) . . . . ?
C7 Fe1 C2 C1 81.7(8) . . . . ?
C1 C2 C3 C4 -1.5(14) . . . . ?
Fe1 C2 C3 C4 -60.4(8) . . . . ?
C1 C2 C3 Fe1 59.0(9) . . . . ?
C9 Fe1 C3 C2 122.9(8) . . . . ?
C4 Fe1 C3 C2 -116.9(10) . . . . ?
C5 Fe1 C3 C2 -80.8(8) . . . . ?
C1 Fe1 C3 C2 -37.3(8) . . . . ?
C10 Fe1 C3 C2 162.6(7) . . . . ?
C6 Fe1 C3 C2 -167.3(16) . . . . ?
C8 Fe1 C3 C2 79.5(9) . . . . ?
C7 Fe1 C3 C2 47.5(14) . . . . ?
C9 Fe1 C3 C4 -120.2(6) . . . . ?
C2 Fe1 C3 C4 116.9(10) . . . . ?
C5 Fe1 C3 C4 36.1(6) . . . . ?
C1 Fe1 C3 C4 79.6(7) . . . . ?
C10 Fe1 C3 C4 -80.5(7) . . . . ?
C6 Fe1 C3 C4 -50(2) . . . . ?
C8 Fe1 C3 C4 -163.6(6) . . . . ?
C7 Fe1 C3 C4 164.4(9) . . . . ?
C2 C3 C4 C5 2.1(14) . . . . ?
Fe1 C3 C4 C5 -58.3(8) . . . . ?
C2 C3 C4 C22 178.2(10) . . . 2_566 ?
Fe1 C3 C4 C22 117.9(10) . . . 2_566 ?
C2 C3 C4 Fe1 60.4(9) . . . . ?
C9 Fe1 C4 C5 -160.2(6) . . . . ?
C2 Fe1 C4 C5 82.7(7) . . . . ?
C3 Fe1 C4 C5 121.7(9) . . . . ?
C1 Fe1 C4 C5 38.3(6) . . . . ?
C10 Fe1 C4 C5 -117.1(6) . . . . ?
C6 Fe1 C4 C5 -73.8(7) . . . . ?
C8 Fe1 C4 C5 159.3(10) . . . . ?
C7 Fe1 C4 C5 -34.0(16) . . . . ?
C9 Fe1 C4 C3 78.1(7) . . . . ?
C2 Fe1 C4 C3 -38.9(7) . . . . ?
C5 Fe1 C4 C3 -121.7(9) . . . . ?
C1 Fe1 C4 C3 -83.4(7) . . . . ?
C10 Fe1 C4 C3 121.2(6) . . . . ?
C6 Fe1 C4 C3 164.5(6) . . . . ?
C8 Fe1 C4 C3 37.6(13) . . . . ?
C7 Fe1 C4 C3 -155.7(13) . . . . ?
C9 Fe1 C4 C22 -43.9(9) . . . 2_566 ?
C2 Fe1 C4 C22 -160.9(9) . . . 2_566 ?
C3 Fe1 C4 C22 -122.0(10) . . . 2_566 ?
C5 Fe1 C4 C22 116.4(10) . . . 2_566 ?
C1 Fe1 C4 C22 154.6(9) . . . 2_566 ?
C10 Fe1 C4 C22 -0.8(8) . . . 2_566 ?
C6 Fe1 C4 C22 42.5(9) . . . 2_566 ?
C8 Fe1 C4 C22 -84.3(13) . . . 2_566 ?
C7 Fe1 C4 C22 82.3(16) . . . 2_566 ?
C3 C4 C5 C1 -1.9(13) . . . . ?
C22 C4 C5 C1 -178.3(9) 2_566 . . . ?
Fe1 C4 C5 C1 -60.1(7) . . . . ?
C3 C4 C5 Fe1 58.2(8) . . . . ?
C22 C4 C5 Fe1 -118.2(9) 2_566 . . . ?
C2 C1 C5 C4 1.0(13) . . . . ?
Fe1 C1 C5 C4 60.1(7) . . . . ?
C2 C1 C5 Fe1 -59.1(9) . . . . ?
C9 Fe1 C5 C4 47.8(14) . . . . ?
C2 Fe1 C5 C4 -80.1(6) . . . . ?
C3 Fe1 C5 C4 -36.4(6) . . . . ?
C1 Fe1 C5 C4 -118.1(9) . . . . ?
C10 Fe1 C5 C4 83.5(7) . . . . ?
C6 Fe1 C5 C4 126.8(6) . . . . ?
C8 Fe1 C5 C4 -154.8(13) . . . . ?
C7 Fe1 C5 C4 168.7(6) . . . . ?
C9 Fe1 C5 C1 166.0(10) . . . . ?
C2 Fe1 C5 C1 38.0(6) . . . . ?
C4 Fe1 C5 C1 118.1(9) . . . . ?
C3 Fe1 C5 C1 81.7(6) . . . . ?
C10 Fe1 C5 C1 -158.3(6) . . . . ?
C6 Fe1 C5 C1 -115.1(6) . . . . ?
C8 Fe1 C5 C1 -36.7(16) . . . . ?
C7 Fe1 C5 C1 -73.2(7) . . . . ?
C9 Fe1 C6 C7 -81.8(7) . . . . ?
C2 Fe1 C6 C7 42.5(14) . . . . ?
C4 Fe1 C6 C7 163.4(6) . . . . ?
C3 Fe1 C6 C7 -157.0(16) . . . . ?
C5 Fe1 C6 C7 122.3(7) . . . . ?
C1 Fe1 C6 C7 79.2(8) . . . . ?
C10 Fe1 C6 C7 -118.7(9) . . . . ?
C8 Fe1 C6 C7 -37.0(7) . . . . ?
C9 Fe1 C6 C10 36.9(5) . . . . ?
C2 Fe1 C6 C10 161.2(11) . . . . ?
C4 Fe1 C6 C10 -77.9(7) . . . . ?
C3 Fe1 C6 C10 -38(2) . . . . ?
C5 Fe1 C6 C10 -119.0(6) . . . . ?
C1 Fe1 C6 C10 -162.1(5) . . . . ?
C8 Fe1 C6 C10 81.7(6) . . . . ?
C7 Fe1 C6 C10 118.7(9) . . . . ?
C10 C6 C7 C8 -1.0(12) . . . . ?
Fe1 C6 C7 C8 58.7(8) . . . . ?
C10 C6 C7 Fe1 -59.7(7) . . . . ?
C9 Fe1 C7 C6 81.4(7) . . . . ?
C2 Fe1 C7 C6 -160.7(7) . . . . ?
C4 Fe1 C7 C6 -51.4(16) . . . . ?
C3 Fe1 C7 C6 166.0(10) . . . . ?
C5 Fe1 C7 C6 -77.7(7) . . . . ?
C1 Fe1 C7 C6 -118.1(7) . . . . ?
C10 Fe1 C7 C6 38.3(6) . . . . ?
C8 Fe1 C7 C6 120.3(9) . . . . ?
C9 Fe1 C7 C8 -38.9(7) . . . . ?
C2 Fe1 C7 C8 79.0(8) . . . . ?
C4 Fe1 C7 C8 -171.7(12) . . . . ?
C3 Fe1 C7 C8 45.7(13) . . . . ?
C5 Fe1 C7 C8 162.0(7) . . . . ?
C1 Fe1 C7 C8 121.6(7) . . . . ?
C10 Fe1 C7 C8 -82.0(7) . . . . ?
C6 Fe1 C7 C8 -120.3(9) . . . . ?
C6 C7 C8 C9 0.3(13) . . . . ?
Fe1 C7 C8 C9 58.7(8) . . . . ?
C6 C7 C8 Fe1 -58.3(7) . . . . ?
C9 Fe1 C8 C7 118.2(10) . . . . ?
C2 Fe1 C8 C7 -117.2(7) . . . . ?
C4 Fe1 C8 C7 174.1(9) . . . . ?
C3 Fe1 C8 C7 -158.8(6) . . . . ?
C5 Fe1 C8 C7 -48.8(17) . . . . ?
C1 Fe1 C8 C7 -76.3(8) . . . . ?
C10 Fe1 C8 C7 81.2(7) . . . . ?
C6 Fe1 C8 C7 36.9(6) . . . . ?
C2 Fe1 C8 C9 124.6(7) . . . . ?
C4 Fe1 C8 C9 55.9(14) . . . . ?
C3 Fe1 C8 C9 83.0(8) . . . . ?
C5 Fe1 C8 C9 -167.0(12) . . . . ?
C1 Fe1 C8 C9 165.5(6) . . . . ?
C10 Fe1 C8 C9 -37.0(6) . . . . ?
C6 Fe1 C8 C9 -81.3(7) . . . . ?
C7 Fe1 C8 C9 -118.2(10) . . . . ?
C7 C8 C9 C10 0.4(13) . . . . ?
Fe1 C8 C9 C10 60.2(8) . . . . ?
C7 C8 C9 Fe1 -59.8(8) . . . . ?
C2 Fe1 C9 C10 167.4(5) . . . . ?
C4 Fe1 C9 C10 84.2(6) . . . . ?
C3 Fe1 C9 C10 126.0(5) . . . . ?
C5 Fe1 C9 C10 49.6(13) . . . . ?
C1 Fe1 C9 C10 -159.1(11) . . . . ?
C6 Fe1 C9 C10 -37.9(5) . . . . ?
C8 Fe1 C9 C10 -119.1(9) . . . . ?
C7 Fe1 C9 C10 -81.3(6) . . . . ?
C2 Fe1 C9 C8 -73.5(8) . . . . ?
C4 Fe1 C9 C8 -156.6(7) . . . . ?
C3 Fe1 C9 C8 -114.8(7) . . . . ?
C5 Fe1 C9 C8 168.7(10) . . . . ?
C1 Fe1 C9 C8 -40.0(15) . . . . ?
C10 Fe1 C9 C8 119.1(9) . . . . ?
C6 Fe1 C9 C8 81.3(7) . . . . ?
C7 Fe1 C9 C8 37.8(7) . . . . ?
C8 C9 C10 C6 -1.0(12) . . . . ?
Fe1 C9 C10 C6 59.2(7) . . . . ?
C8 C9 C10 C11 179.1(10) . . . . ?
Fe1 C9 C10 C11 -120.7(11) . . . . ?
C8 C9 C10 Fe1 -60.2(8) . . . . ?
C7 C6 C10 C9 1.2(12) . . . . ?
Fe1 C6 C10 C9 -59.2(7) . . . . ?
C7 C6 C10 C11 -178.8(8) . . . . ?
Fe1 C6 C10 C11 120.7(9) . . . . ?
C7 C6 C10 Fe1 60.5(7) . . . . ?
C2 Fe1 C10 C9 -34.8(14) . . . . ?
C4 Fe1 C10 C9 -116.0(6) . . . . ?
C3 Fe1 C10 C9 -72.5(7) . . . . ?
C5 Fe1 C10 C9 -159.4(5) . . . . ?
C1 Fe1 C10 C9 162.5(9) . . . . ?
C6 Fe1 C10 C9 119.6(8) . . . . ?
C8 Fe1 C10 C9 38.4(6) . . . . ?
C7 Fe1 C10 C9 82.0(6) . . . . ?
C9 Fe1 C10 C6 -119.6(8) . . . . ?
C2 Fe1 C10 C6 -154.4(12) . . . . ?
C4 Fe1 C10 C6 124.5(6) . . . . ?
C3 Fe1 C10 C6 167.9(6) . . . . ?
C5 Fe1 C10 C6 81.0(6) . . . . ?
C1 Fe1 C10 C6 42.9(11) . . . . ?
C8 Fe1 C10 C6 -81.1(6) . . . . ?
C7 Fe1 C10 C6 -37.6(6) . . . . ?
C9 Fe1 C10 C11 127.5(10) . . . . ?
C2 Fe1 C10 C11 92.8(14) . . . . ?
C4 Fe1 C10 C11 11.6(9) . . . . ?
C3 Fe1 C10 C11 55.0(10) . . . . ?
C5 Fe1 C10 C11 -31.9(9) . . . . ?
C1 Fe1 C10 C11 -69.9(12) . . . . ?
C6 Fe1 C10 C11 -112.9(10) . . . . ?
C8 Fe1 C10 C11 166.0(9) . . . . ?
C7 Fe1 C10 C11 -150.5(9) . . . . ?
C14 N3 C11 O1 1.0(15) . . . . ?
C14 N3 C11 C10 -175.9(8) . . . . ?
C9 C10 C11 O1 -170.5(11) . . . . ?
C6 C10 C11 O1 9.7(15) . . . . ?
Fe1 C10 C11 O1 95.2(11) . . . . ?
C9 C10 C11 N3 6.4(15) . . . . ?
C6 C10 C11 N3 -173.5(9) . . . . ?
Fe1 C10 C11 N3 -87.9(10) . . . . ?
C16 N1 C12 C13 -1.4(16) . . . . ?
Hg1 N1 C12 C13 179.4(8) . . . . ?
N1 C12 C13 C14 0.9(17) . . . . ?
C11 N3 C14 C15 175.3(9) . . . . ?
C11 N3 C14 C13 -4.2(14) . . . . ?
C12 C13 C14 N3 -179.9(9) . . . . ?
C12 C13 C14 C15 0.6(14) . . . . ?
N3 C14 C15 C16 178.9(9) . . . . ?
C13 C14 C15 C16 -1.5(14) . . . . ?
C14 C15 C16 N1 1.1(15) . . . . ?
C12 N1 C16 C15 0.4(14) . . . . ?
Hg1 N1 C16 C15 179.6(7) . . . . ?
C21 N2 C17 C18 -0.2(15) . . . . ?
Hg1 N2 C17 C18 -176.5(8) . . . . ?
N2 C17 C18 C19 2.3(16) . . . . ?
C22 N4 C19 C20 -8.4(14) . . . . ?
C22 N4 C19 C18 171.7(9) . . . . ?
C17 C18 C19 C20 -4.0(14) . . . . ?
C17 C18 C19 N4 175.9(9) . . . . ?
N4 C19 C20 C21 -176.3(8) . . . . ?
C18 C19 C20 C21 3.6(13) . . . . ?
C17 N2 C21 C20 -0.3(14) . . . . ?
Hg1 N2 C21 C20 176.0(7) . . . . ?
C19 C20 C21 N2 -1.6(15) . . . . ?
C19 N4 C22 O2 -3.7(14) . . . . ?
C19 N4 C22 C4 -179.0(8) . . . 2_566 ?
Hg1 O3 C23 O4 13.4(12) . . . . ?
Hg1 O3 C23 C24 -167.7(6) . . . . ?
Hg1 O5 C25 O6 -8.9(9) . . . . ?
Hg1 O5 C25 C26 172.7(6) . . . . ?
