#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/50/4325086.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_4325086
loop_
_publ_author_name
'Jonathan A. Kitchen'
'Nicholas G. White'
'Guy N. L. Jameson'
'Jeffery L. Tallon'
'Sally Brooker'
_publ_section_title
;
 Effect of Counteranion X on the Spin Crossover Properties of a Family of
 Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4586
_journal_page_last               4597
_journal_paper_doi               10.1021/ic200308k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C97.6 H179.2 Fe2 N16 O14 S4'
_chemical_formula_weight         2040.91
_chemical_name_systematic
; 
 ? 
;
_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                97.49(4)
_cell_angle_beta                 97.39(4)
_cell_angle_gamma                105.03(3)
_cell_formula_units_Z            1
_cell_length_a                   10.609(6)
_cell_length_b                   11.020(6)
_cell_length_c                   24.228(18)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      18.6475
_cell_measurement_theta_min      2.8065
_cell_volume                     2673(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.1254
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0790
_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)+(0.1245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                4367
_reflns_number_total             9386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200308k_si_005.cif
_cod_data_source_block           nw560
_cod_original_formula_sum        'C97.60 H179.20 Fe2 N16 O14 S4'
_cod_database_code               4325086
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 0.86798(8) 0.87998(7) 0.54162(4) 0.0356(3) Uani 1 1 d . . .
N1 N 0.7143(5) 0.7995(5) 0.4754(2) 0.0491(14) Uani 1 1 d . . .
N2 N 0.8523(5) 0.6826(5) 0.5414(2) 0.0541(15) Uani 1 1 d . . .
H2X H 0.8604 0.6630 0.5746 0.065 Uiso 1 1 d . . .
N3 N 1.0093(5) 0.8573(4) 0.4959(2) 0.0357(12) Uani 1 1 d . . .
N4 N 0.9048(5) 1.0649(4) 0.53175(19) 0.0360(12) Uani 1 1 d . . .
N5 N 0.7376(5) 0.9416(5) 0.5910(2) 0.0563(15) Uani 1 1 d . . .
H5X H 0.6581 0.8924 0.5829 0.068 Uiso 1 1 d . . .
N6 N 0.9894(5) 0.9335(5) 0.6201(2) 0.0504(15) Uani 1 1 d . . .
N7 N 1.1277(5) 0.7493(5) 0.4576(2) 0.0451(14) Uani 1 1 d . . .
N8 N 1.1873(6) 0.6495(5) 0.4481(2) 0.0628(17) Uani 1 1 d . . .
H8X H 1.2129 0.6228 0.4178 0.075 Uiso 1 1 d . . .
H8Y H 1.2585 0.6753 0.4727 0.075 Uiso 1 1 d . . .
C1 C 0.6576(7) 0.8611(7) 0.4396(3) 0.061(2) Uani 1 1 d . . .
H1 H 0.6888 0.9515 0.4452 0.074 Uiso 1 1 calc R . .
C2 C 0.5567(7) 0.8000(8) 0.3954(3) 0.067(2) Uani 1 1 d . . .
H2 H 0.5207 0.8480 0.3710 0.080 Uiso 1 1 calc R . .
C3 C 0.5075(6) 0.6685(7) 0.3865(3) 0.058(2) Uani 1 1 d . . .
H3 H 0.4386 0.6242 0.3559 0.069 Uiso 1 1 calc R . .
C4 C 0.5628(6) 0.6042(7) 0.4240(3) 0.0536(18) Uani 1 1 d . . .
H4 H 0.5324 0.5140 0.4197 0.064 Uiso 1 1 calc R . .
C5 C 0.6631(6) 0.6733(7) 0.4678(3) 0.0452(17) Uani 1 1 d . . .
C6 C 0.7165(7) 0.6092(7) 0.5127(3) 0.070(2) Uani 1 1 d . . .
H6A H 0.6569 0.5990 0.5411 0.084 Uiso 1 1 calc R . .
H6B H 0.7176 0.5230 0.4954 0.084 Uiso 1 1 calc R . .
C7 C 0.9591(7) 0.6438(6) 0.5166(3) 0.059(2) Uani 1 1 d . . .
H7A H 1.0215 0.6266 0.5466 0.071 Uiso 1 1 calc R . .
H7B H 0.9208 0.5645 0.4886 0.071 Uiso 1 1 calc R . .
C8 C 1.0304(6) 0.7457(6) 0.4890(3) 0.0419(16) Uani 1 1 d . . .
C9 C 0.8314(6) 1.1298(6) 0.5535(3) 0.0443(17) Uani 1 1 d . . .
C10 C 0.7263(7) 1.0699(6) 0.5828(3) 0.0548(19) Uani 1 1 d . . .
H10A H 0.6389 1.0619 0.5602 0.066 Uiso 1 1 calc R . .
H10B H 0.7337 1.1233 0.6198 0.066 Uiso 1 1 calc R . .
C11 C 0.7851(7) 0.9333(8) 0.6505(3) 0.062(2) Uani 1 1 d . . .
H11A H 0.7485 0.8452 0.6572 0.074 Uiso 1 1 calc R . .
H11B H 0.7531 0.9913 0.6763 0.074 Uiso 1 1 calc R . .
C12 C 0.9323(7) 0.9685(6) 0.6627(3) 0.0505(17) Uani 1 1 d . . .
C13 C 1.0054(8) 1.0257(7) 0.7148(3) 0.062(2) Uani 1 1 d . . .
H13 H 0.9628 1.0531 0.7443 0.074 Uiso 1 1 calc R . .
C14 C 1.1409(8) 1.0438(6) 0.7245(3) 0.063(2) Uani 1 1 d . . .
H14 H 1.1925 1.0842 0.7604 0.076 Uiso 1 1 calc R . .
C15 C 1.1974(8) 1.0029(8) 0.6821(4) 0.084(3) Uani 1 1 d . . .
H15 H 1.2896 1.0108 0.6875 0.101 Uiso 1 1 calc R . .
C16 C 1.1187(7) 0.9493(7) 0.6308(4) 0.074(3) Uani 1 1 d . . .
H16 H 1.1598 0.9216 0.6008 0.089 Uiso 1 1 calc R . .
S1 S 1.40220(16) 0.80060(17) 0.59581(7) 0.0497(5) Uani 1 1 d . . .
O11 O 1.2872(4) 0.8039(5) 0.5581(2) 0.0669(14) Uani 1 1 d . . .
O12 O 1.4729(5) 0.9263(4) 0.6284(2) 0.0705(15) Uani 1 1 d . . .
O13 O 1.4872(4) 0.7412(4) 0.56679(19) 0.0595(13) Uani 1 1 d . . .
C41 C 1.3434(7) 0.7043(8) 0.6445(3) 0.068(2) Uani 1 1 d . . .
H41A H 1.2734 0.7343 0.6604 0.081 Uiso 1 1 calc R . .
H41B H 1.3029 0.6157 0.6244 0.081 Uiso 1 1 calc R . .
C42 C 1.4495(8) 0.7049(9) 0.6919(4) 0.087(3) Uani 1 1 d . . .
H42A H 1.4963 0.7943 0.7094 0.104 Uiso 1 1 calc R . .
H42B H 1.5148 0.6664 0.6762 0.104 Uiso 1 1 calc R . .
C43 C 1.3969(10) 0.6326(9) 0.7373(4) 0.108(4) Uani 1 1 d . . .
H43A H 1.3554 0.5422 0.7196 0.129 Uiso 1 1 calc R . .
H43B H 1.4734 0.6348 0.7659 0.129 Uiso 1 1 calc R . .
C44 C 1.2987(11) 0.6779(13) 0.7674(5) 0.131(5) Uani 1 1 d . . .
H44A H 1.2616 0.6116 0.7894 0.157 Uiso 1 1 calc R . .
H44B H 1.2251 0.6793 0.7381 0.157 Uiso 1 1 calc R . .
C45 C 1.3370(11) 0.8049(9) 0.8070(5) 0.118(4) Uani 1 1 d . . .
H45A H 1.4076 0.8016 0.8373 0.142 Uiso 1 1 calc R . .
H45B H 1.3784 0.8705 0.7855 0.142 Uiso 1 1 calc R . .
C46 C 1.2394(10) 0.8544(14) 0.8354(5) 0.121(4) Uani 1 1 d . . .
H46A H 1.1742 0.8668 0.8051 0.145 Uiso 1 1 calc R . .
H46B H 1.1911 0.7852 0.8535 0.145 Uiso 1 1 calc R . .
C47 C 1.2785(12) 0.9690(10) 0.8770(5) 0.116(4) Uani 1 1 d . . .
H47A H 1.3318 1.0377 0.8601 0.140 Uiso 1 1 calc R . .
H47B H 1.3383 0.9548 0.9090 0.140 Uiso 1 1 calc R . .
C48 C 1.1758(10) 1.0180(15) 0.9011(5) 0.124(5) Uani 1 1 d . . .
H48A H 1.1182 1.0356 0.8694 0.149 Uiso 1 1 calc R . .
H48B H 1.1202 0.9482 0.9167 0.149 Uiso 1 1 calc R . .
C49 C 1.2160(12) 1.1305(10) 0.9444(5) 0.120(4) Uani 1 1 d . . .
H49A H 1.2733 1.1994 0.9290 0.144 Uiso 1 1 calc R . .
H49B H 1.2724 1.1120 0.9763 0.144 Uiso 1 1 calc R . .
C50 C 1.1141(10) 1.1837(14) 0.9688(5) 0.126(5) Uani 1 1 d . . .
H50A H 1.0598 1.2045 0.9370 0.151 Uiso 1 1 calc R . .
H50B H 1.0549 1.1132 0.9827 0.151 Uiso 1 1 calc R . .
C51 C 1.1511(12) 1.2957(11) 1.0144(5) 0.124(5) Uani 1 1 d . . .
H51A H 1.2046 1.2743 1.0464 0.149 Uiso 1 1 calc R . .
H51B H 1.2113 1.3656 1.0007 0.149 Uiso 1 1 calc R . .
C52 C 1.0532(10) 1.3493(14) 1.0382(5) 0.117(4) Uani 1 1 d . . .
H52A H 0.9988 1.3713 1.0067 0.141 Uiso 1 1 calc R . .
H52B H 0.9935 1.2810 1.0531 0.141 Uiso 1 1 calc R . .
C53 C 1.0982(12) 1.4584(11) 1.0817(6) 0.121(4) Uani 1 1 d . . .
H53A H 1.1526 1.5295 1.0664 0.145 Uiso 1 1 calc R . .
H53B H 1.1563 1.4392 1.1127 0.145 Uiso 1 1 calc R . .
C54 C 0.9944(10) 1.5010(14) 1.1051(5) 0.118(4) Uani 1 1 d . . .
H54A H 0.9400 1.4292 1.1200 0.141 Uiso 1 1 calc R . .
H54B H 0.9363 1.5193 1.0738 0.141 Uiso 1 1 calc R . .
C55 C 1.0358(13) 1.6143(12) 1.1505(7) 0.145(5) Uani 1 1 d . . .
H55A H 1.0912 1.6852 1.1355 0.175 Uiso 1 1 calc R . .
H55B H 1.0936 1.5952 1.1817 0.175 Uiso 1 1 calc R . .
C56 C 0.9321(11) 1.6624(13) 1.1758(5) 0.141(5) Uani 1 1 d . . .
H56A H 0.8727 1.6818 1.1458 0.169 Uiso 1 1 calc R . .
H56B H 0.9751 1.7399 1.2036 0.169 Uiso 1 1 calc R . .
H56C H 0.8810 1.5970 1.1943 0.169 Uiso 1 1 calc R . .
O21 O 0.9882(6) 0.6083(7) 0.6608(3) 0.119(2) Uani 1 1 d . A .
O22 O 0.7595(5) 0.5997(5) 0.6448(2) 0.0815(17) Uani 1 1 d . A .
O23 O 0.8310(6) 0.4329(5) 0.6810(3) 0.106(2) Uani 1 1 d . A .
S2 S 0.8646(2) 0.56508(18) 0.67893(8) 0.0586(5) Uani 1 1 d D . .
C61 C 0.9146(13) 0.6773(15) 0.7438(5) 0.064(4) Uani 0.50 1 d PD A 1
H61A H 0.9574 0.6378 0.7725 0.076 Uiso 0.50 1 calc PR A 1
H61B H 0.9828 0.7525 0.7377 0.076 Uiso 0.50 1 calc PR A 1
C161 C 0.8458(15) 0.6059(12) 0.7512(5) 0.046(4) Uani 0.50 1 d PD A 2
H16A H 0.7755 0.5357 0.7598 0.056 Uiso 0.50 1 calc PR A 2
H16B H 0.9294 0.6093 0.7757 0.056 Uiso 0.50 1 calc PR A 2
C62 C 0.8145(8) 0.7214(8) 0.7668(3) 0.073(2) Uani 1 1 d D . .
H62A H 0.7857 0.7732 0.7399 0.087 Uiso 1 1 calc R A 1
H62B H 0.7391 0.6443 0.7632 0.087 Uiso 1 1 calc R A 1
C63 C 0.8220(9) 0.7914(9) 0.8210(3) 0.089(3) Uani 1 1 d . A .
H63A H 0.8038 0.7265 0.8458 0.107 Uiso 1 1 calc R . .
H63B H 0.9166 0.8392 0.8330 0.107 Uiso 1 1 calc R . .
C64 C 0.7526(9) 0.8773(9) 0.8374(3) 0.100(3) Uani 1 1 d . . .
H64A H 0.7655 0.9375 0.8103 0.120 Uiso 1 1 calc R A .
H64B H 0.6585 0.8268 0.8274 0.120 Uiso 1 1 calc R . .
C65 C 0.7597(9) 0.9541(8) 0.8886(3) 0.086(3) Uani 1 1 d . A .
H65A H 0.8530 1.0071 0.8979 0.104 Uiso 1 1 calc R . .
H65B H 0.7499 0.8946 0.9161 0.104 Uiso 1 1 calc R . .
C66 C 0.6853(9) 1.0390(9) 0.9050(3) 0.096(3) Uani 1 1 d . . .
H66A H 0.6920 1.0965 0.8767 0.115 Uiso 1 1 calc R A .
H66B H 0.5922 0.9853 0.8972 0.115 Uiso 1 1 calc R . .
C67 C 0.6964(9) 1.1186(8) 0.9563(3) 0.087(3) Uani 1 1 d . A .
H67A H 0.6917 1.0613 0.9847 0.104 Uiso 1 1 calc R . .
H67B H 0.7890 1.1734 0.9636 0.104 Uiso 1 1 calc R . .
C68 C 0.6225(9) 1.2006(9) 0.9730(3) 0.095(3) Uani 1 1 d . . .
H68A H 0.6260 1.2570 0.9442 0.114 Uiso 1 1 calc R A .
H68B H 0.5301 1.1455 0.9662 0.114 Uiso 1 1 calc R . .
C69 C 0.6343(9) 1.2804(8) 1.0234(3) 0.084(3) Uani 1 1 d . A .
H69A H 0.7263 1.3361 1.0296 0.100 Uiso 1 1 calc R . .
H69B H 0.6328 1.2240 1.0520 0.100 Uiso 1 1 calc R . .
C70 C 0.5613(9) 1.3616(9) 1.0414(4) 0.098(3) Uani 1 1 d . . .
H70A H 0.4694 1.3056 1.0356 0.118 Uiso 1 1 calc R A .
H70B H 0.5617 1.4172 1.0124 0.118 Uiso 1 1 calc R . .
C71 C 0.5735(9) 1.4448(8) 1.0929(3) 0.084(3) Uani 1 1 d . A .
H71A H 0.5707 1.3887 1.1217 0.101 Uiso 1 1 calc R . .
H71B H 0.6661 1.4992 1.0992 0.101 Uiso 1 1 calc R . .
C72 C 0.5028(9) 1.5275(9) 1.1107(4) 0.104(4) Uani 1 1 d . . .
H72A H 0.4097 1.4741 1.1039 0.125 Uiso 1 1 calc R A .
H72B H 0.5072 1.5856 1.0826 0.125 Uiso 1 1 calc R . .
C73 C 0.5174(9) 1.6073(8) 1.1630(3) 0.080(2) Uani 1 1 d . A .
H73A H 0.5163 1.5504 1.1914 0.096 Uiso 1 1 calc R . .
H73B H 0.6092 1.6637 1.1692 0.096 Uiso 1 1 calc R . .
C74 C 0.4416(9) 1.6867(10) 1.1801(4) 0.104(3) Uani 1 1 d . . .
H74A H 0.3506 1.6298 1.1759 0.125 Uiso 1 1 calc R A .
H74B H 0.4388 1.7410 1.1507 0.125 Uiso 1 1 calc R . .
C75 C 0.4615(9) 1.7703(9) 1.2323(3) 0.086(3) Uani 1 1 d . A .
H75A H 0.4675 1.7170 1.2618 0.104 Uiso 1 1 calc R . .
H75B H 0.5510 1.8297 1.2358 0.104 Uiso 1 1 calc R . .
C76 C 0.3804(10) 1.8473(10) 1.2493(4) 0.111(4) Uani 1 1 d . . .
H76A H 0.4340 1.9211 1.2773 0.133 Uiso 1 1 calc R A .
H76B H 0.3093 1.7973 1.2661 0.133 Uiso 1 1 calc R . .
H76C H 0.3419 1.8767 1.2164 0.133 Uiso 1 1 calc R . .
O81 O 1.1234(6) 0.4193(6) 0.6253(3) 0.085(2) Uani 0.80 1 d P B 1
C82 C 1.1184(9) 0.3222(7) 0.6574(4) 0.059(3) Uani 0.80 1 d P B 1
H82C H 1.1442 0.2526 0.6366 0.070 Uiso 0.80 1 calc PR B 1
H82B H 1.0281 0.2900 0.6648 0.070 Uiso 0.80 1 calc PR B 1
H82A H 1.1794 0.3558 0.6933 0.070 Uiso 0.80 1 calc PR B 1
H81X H 1.0502 0.4363 0.6236 0.070 Uiso 0.80 1 d P C 1
O91 O 1.030(3) 0.723(2) 0.3294(9) 0.054(6) Uani 0.20 1 d P D 2
H91X H 1.0224 0.7104 0.2945 0.065 Uiso 0.20 1 d P E 2
H91Y H 1.0786 0.6699 0.3256 0.065 Uiso 0.20 1 d P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
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
N3 Fe1 N4 90.55(18) . . y
N3 Fe1 N1 94.3(2) . . y
N4 Fe1 N1 99.4(2) . . y
N3 Fe1 N6 96.9(2) . . y
N4 Fe1 N6 90.5(2) . . y
N1 Fe1 N6 165.0(2) . . y
N3 Fe1 N5 169.0(2) . . y
N4 Fe1 N5 79.0(2) . . y
N1 Fe1 N5 90.7(2) . . y
N6 Fe1 N5 80.1(2) . . y
N3 Fe1 N2 79.3(2) . . y
N4 Fe1 N2 169.8(2) . . y
N1 Fe1 N2 80.0(2) . . y
N6 Fe1 N2 92.3(2) . . y
N5 Fe1 N2 111.2(2) . . y
C5 N1 C1 116.3(6) . . ?
C5 N1 Fe1 116.9(4) . . ?
C1 N1 Fe1 126.8(5) . . ?
C7 N2 C6 114.3(6) . . ?
C7 N2 Fe1 112.0(4) . . ?
C6 N2 Fe1 107.3(4) . . ?
C7 N2 H2X 103.8 . . ?
C6 N2 H2X 105.8 . . ?
Fe1 N2 H2X 113.6 . . ?
C8 N3 N4 107.8(5) . 2_776 ?
C8 N3 Fe1 117.2(4) . . ?
N4 N3 Fe1 135.0(3) 2_776 . y
C9 N4 N3 108.4(5) . 2_776 ?
C9 N4 Fe1 117.1(4) . . ?
N3 N4 Fe1 134.4(3) 2_776 . ?
C10 N5 C11 114.0(6) . . ?
C10 N5 Fe1 112.3(4) . . ?
C11 N5 Fe1 106.7(4) . . ?
C10 N5 H5X 105.3 . . ?
C11 N5 H5X 105.4 . . ?
Fe1 N5 H5X 113.1 . . ?
C16 N6 C12 117.2(6) . . ?
C16 N6 Fe1 127.0(5) . . ?
C12 N6 Fe1 115.3(4) . . ?
C8 N7 C9 107.6(5) . 2_776 ?
C8 N7 N8 123.5(5) . . ?
C9 N7 N8 128.0(6) 2_776 . ?
N7 N8 H8X 128.0 . . ?
N7 N8 H8Y 102.6 . . ?
H8X N8 H8Y 104.0 . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.0(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.0(6) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 120.8(6) . . ?
N2 C6 C5 112.2(6) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 N2 109.8(5) . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 N7 108.5(6) . . ?
N3 C8 C7 120.5(6) . . ?
N7 C8 C7 130.9(5) . . ?
N4 C9 N7 107.7(6) . 2_776 ?
N4 C9 C10 120.7(6) . . ?
N7 C9 C10 131.6(5) 2_776 . ?
C9 C10 N5 109.3(5) . . ?
C9 C10 H10A 109.8 . . ?
N5 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
N5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N5 C11 C12 110.8(6) . . ?
N5 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N6 C12 C13 121.4(6) . . ?
N6 C12 C11 115.1(6) . . ?
C13 C12 C11 123.4(7) . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 118.3(8) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N6 C16 C15 124.5(7) . . ?
N6 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
O11 S1 O13 111.9(3) . . ?
O11 S1 O12 111.9(3) . . ?
O13 S1 O12 112.7(3) . . ?
O11 S1 C41 106.2(3) . . ?
O13 S1 C41 107.1(3) . . ?
O12 S1 C41 106.5(4) . . ?
C42 C41 S1 113.2(5) . . ?
C42 C41 H41A 108.9 . . ?
S1 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
S1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 113.4(7) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 117.4(9) . . ?
C44 C43 H43A 107.9 . . ?
C42 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 C45 121.8(10) . . ?
C43 C44 H44A 106.9 . . ?
C45 C44 H44A 106.9 . . ?
C43 C44 H44B 106.9 . . ?
C45 C44 H44B 106.9 . . ?
H44A C44 H44B 106.7 . . ?
C46 C45 C44 122.6(11) . . ?
C46 C45 H45A 106.7 . . ?
C44 C45 H45A 106.7 . . ?
C46 C45 H45B 106.7 . . ?
C44 C45 H45B 106.7 . . ?
H45A C45 H45B 106.6 . . ?
C47 C46 C45 122.3(11) . . ?
C47 C46 H46A 106.8 . . ?
C45 C46 H46A 106.8 . . ?
C47 C46 H46B 106.8 . . ?
C45 C46 H46B 106.8 . . ?
H46A C46 H46B 106.6 . . ?
C46 C47 C48 119.7(11) . . ?
C46 C47 H47A 107.4 . . ?
C48 C47 H47A 107.4 . . ?
C46 C47 H47B 107.4 . . ?
C48 C47 H47B 107.4 . . ?
H47A C47 H47B 106.9 . . ?
C49 C48 C47 119.4(11) . . ?
C49 C48 H48A 107.5 . . ?
C47 C48 H48A 107.5 . . ?
C49 C48 H48B 107.5 . . ?
C47 C48 H48B 107.5 . . ?
H48A C48 H48B 107.0 . . ?
C48 C49 C50 120.6(11) . . ?
C48 C49 H49A 107.2 . . ?
C50 C49 H49A 107.2 . . ?
C48 C49 H49B 107.2 . . ?
C50 C49 H49B 107.2 . . ?
H49A C49 H49B 106.8 . . ?
C51 C50 C49 122.2(11) . . ?
C51 C50 H50A 106.8 . . ?
C49 C50 H50A 106.8 . . ?
C51 C50 H50B 106.8 . . ?
C49 C50 H50B 106.8 . . ?
H50A C50 H50B 106.6 . . ?
C52 C51 C50 122.8(11) . . ?
C52 C51 H51A 106.6 . . ?
C50 C51 H51A 106.6 . . ?
C52 C51 H51B 106.6 . . ?
C50 C51 H51B 106.6 . . ?
H51A C51 H51B 106.6 . . ?
C53 C52 C51 118.9(11) . . ?
C53 C52 H52A 107.6 . . ?
C51 C52 H52A 107.6 . . ?
C53 C52 H52B 107.6 . . ?
C51 C52 H52B 107.6 . . ?
H52A C52 H52B 107.0 . . ?
C52 C53 C54 115.2(11) . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 117.5(11) . . ?
C53 C54 H54A 107.9 . . ?
C55 C54 H54A 107.9 . . ?
C53 C54 H54B 107.9 . . ?
C55 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
C54 C55 C56 119.4(11) . . ?
C54 C55 H55A 107.5 . . ?
C56 C55 H55A 107.5 . . ?
C54 C55 H55B 107.5 . . ?
C56 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O23 S2 O21 112.1(4) . . ?
O23 S2 O22 112.0(3) . . ?
O21 S2 O22 111.4(4) . . ?
O23 S2 C61 119.1(6) . . ?
O21 S2 C61 93.5(6) . . ?
O22 S2 C61 107.2(5) . . ?
O23 S2 C161 92.7(5) . . ?
O21 S2 C161 121.5(6) . . ?
O22 S2 C161 105.7(5) . . ?
C61 S2 C161 31.6(5) . . ?
C62 C61 S2 117.4(8) . . ?
C62 C61 H61A 108.0 . . ?
S2 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
S2 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C62 C161 S2 117.5(8) . . ?
C62 C161 H16A 107.9 . . ?
S2 C161 H16A 107.9 . . ?
C62 C161 H16B 107.9 . . ?
S2 C161 H16B 107.9 . . ?
H16A C161 H16B 107.2 . . ?
C161 C62 C63 130.0(8) . . ?
C161 C62 C61 40.3(7) . . ?
C63 C62 C61 128.7(8) . . ?
C161 C62 H62A 124.8 . . ?
C63 C62 H62A 105.1 . . ?
C61 C62 H62A 105.1 . . ?
C161 C62 H62B 66.1 . . ?
C63 C62 H62B 105.1 . . ?
C61 C62 H62B 105.1 . . ?
H62A C62 H62B 105.9 . . ?
C64 C63 C62 129.0(7) . . ?
C64 C63 H63A 105.0 . . ?
C62 C63 H63A 105.0 . . ?
C64 C63 H63B 105.0 . . ?
C62 C63 H63B 105.0 . . ?
H63A C63 H63B 105.9 . . ?
C65 C64 C63 132.2(8) . . ?
C65 C64 H64A 104.2 . . ?
C63 C64 H64A 104.2 . . ?
C65 C64 H64B 104.2 . . ?
C63 C64 H64B 104.2 . . ?
H64A C64 H64B 105.5 . . ?
C64 C65 C66 131.5(8) . . ?
C64 C65 H65A 104.4 . . ?
C66 C65 H65A 104.4 . . ?
C64 C65 H65B 104.4 . . ?
C66 C65 H65B 104.4 . . ?
H65A C65 H65B 105.6 . . ?
C67 C66 C65 130.7(8) . . ?
C67 C66 H66A 104.6 . . ?
C65 C66 H66A 104.6 . . ?
C67 C66 H66B 104.6 . . ?
C65 C66 H66B 104.6 . . ?
H66A C66 H66B 105.7 . . ?
C68 C67 C66 131.0(8) . . ?
C68 C67 H67A 104.5 . . ?
C66 C67 H67A 104.5 . . ?
C68 C67 H67B 104.5 . . ?
C66 C67 H67B 104.5 . . ?
H67A C67 H67B 105.7 . . ?
C69 C68 C67 131.1(8) . . ?
C69 C68 H68A 104.5 . . ?
C67 C68 H68A 104.5 . . ?
C69 C68 H68B 104.5 . . ?
C67 C68 H68B 104.5 . . ?
H68A C68 H68B 105.6 . . ?
C68 C69 C70 132.4(8) . . ?
C68 C69 H69A 104.1 . . ?
C70 C69 H69A 104.1 . . ?
C68 C69 H69B 104.1 . . ?
C70 C69 H69B 104.1 . . ?
H69A C69 H69B 105.5 . . ?
C69 C70 C71 132.7(8) . . ?
C69 C70 H70A 104.1 . . ?
C71 C70 H70A 104.1 . . ?
C69 C70 H70B 104.1 . . ?
C71 C70 H70B 104.1 . . ?
H70A C70 H70B 105.5 . . ?
C72 C71 C70 133.0(8) . . ?
C72 C71 H71A 104.0 . . ?
C70 C71 H71A 104.0 . . ?
C72 C71 H71B 104.0 . . ?
C70 C71 H71B 104.0 . . ?
H71A C71 H71B 105.5 . . ?
C71 C72 C73 131.0(8) . . ?
C71 C72 H72A 104.5 . . ?
C73 C72 H72A 104.5 . . ?
C71 C72 H72B 104.5 . . ?
C73 C72 H72B 104.5 . . ?
H72A C72 H72B 105.7 . . ?
C74 C73 C72 129.4(8) . . ?
C74 C73 H73A 104.9 . . ?
C72 C73 H73A 104.9 . . ?
C74 C73 H73B 104.9 . . ?
C72 C73 H73B 104.9 . . ?
H73A C73 H73B 105.8 . . ?
C73 C74 C75 128.4(8) . . ?
C73 C74 H74A 105.2 . . ?
C75 C74 H74A 105.2 . . ?
C73 C74 H74B 105.2 . . ?
C75 C74 H74B 105.2 . . ?
H74A C74 H74B 105.9 . . ?
C76 C75 C74 127.4(8) . . ?
C76 C75 H75A 105.5 . . ?
C74 C75 H75A 105.5 . . ?
C76 C75 H75B 105.5 . . ?
C74 C75 H75B 105.5 . . ?
H75A C75 H75B 106.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 O81 H81X 107.3 . . ?
H91X O91 H91Y 80.9 . . ?
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 N3 2.022(5) . y
Fe1 N4 2.025(5) . y
Fe1 N1 2.055(6) . y
Fe1 N6 2.075(6) . y
Fe1 N5 2.123(5) . y
Fe1 N2 2.137(5) . y
N1 C5 1.333(8) . ?
N1 C1 1.344(8) . ?
N2 C7 1.479(8) . ?
N2 C6 1.484(8) . ?
N2 H2X 0.8599 . ?
N3 C8 1.299(7) . ?
N3 N4 1.385(6) 2_776 ?
N4 C9 1.300(7) . ?
N4 N3 1.385(6) 2_776 ?
N5 C10 1.486(8) . ?
N5 C11 1.487(8) . ?
N5 H5X 0.8577 . ?
N6 C16 1.324(8) . ?
N6 C12 1.327(8) . ?
N7 C8 1.354(8) . ?
N7 C9 1.363(8) 2_776 ?
N7 N8 1.413(6) . ?
N8 H8X 0.8574 . ?
N8 H8Y 0.8576 . ?
C1 C2 1.374(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.471(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 N7 1.363(8) 2_776 ?
C9 C10 1.458(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.489(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.370(9) . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.341(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S1 O11 1.438(5) . ?
S1 O13 1.444(4) . ?
S1 O12 1.460(5) . ?
S1 C41 1.754(7) . ?
C41 C42 1.499(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.496(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.490(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.440(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.485(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.446(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.505(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.477(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.464(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.423(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.454(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.481(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.502(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O21 S2 1.421(6) . ?
O22 S2 1.462(5) . ?
O23 S2 1.417(6) . ?
S2 C61 1.795(12) . ?
S2 C161 1.800(11) . ?
C61 C62 1.422(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C161 C62 1.415(12) . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C62 C63 1.415(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.390(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.389(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.422(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.397(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.396(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.379(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.392(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.417(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.385(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.410(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.393(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.421(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.418(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O81 C82 1.398(10) . ?
O81 H81X 0.8421 . ?
C82 H82C 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82A 0.9800 . ?
O91 H91X 0.8291 . ?
O91 H91Y 0.8811 . ?
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
N2 H2X O22 0.86 2.22 2.975(8) 146.9 .
N2 H2X O21 0.86 2.57 3.358(9) 153.6 .
N8 H8X O23 0.86 2.35 3.107(9) 148.1 2_766
N8 H8Y O11 0.86 2.29 2.877(7) 126.1 .
N5 H5X O13 0.86 2.07 2.915(7) 166.8 1_455
N5 H5X O12 0.86 2.46 3.030(7) 124.7 1_455
O81 H81X O21 0.84 2.28 2.921(10) 133.4 .
O91 H91Y O23 0.88 1.67 2.55(2) 179.0 2_766
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_4
N3 Fe1 N1 C5 87.9(5) . .
N4 Fe1 N1 C5 179.2(4) . .
N6 Fe1 N1 C5 -50.2(9) . .
N5 Fe1 N1 C5 -101.9(5) . .
N2 Fe1 N1 C5 9.5(4) . .
N3 Fe1 N1 C1 -93.8(5) . .
N4 Fe1 N1 C1 -2.5(6) . .
N6 Fe1 N1 C1 128.1(8) . .
N5 Fe1 N1 C1 76.5(6) . .
N2 Fe1 N1 C1 -172.1(6) . .
N3 Fe1 N2 C7 7.7(4) . .
N4 Fe1 N2 C7 16.4(13) . .
N1 Fe1 N2 C7 104.1(4) . .
N6 Fe1 N2 C7 -88.9(4) . .
N5 Fe1 N2 C7 -169.1(4) . .
N3 Fe1 N2 C6 -118.5(5) . .
N4 Fe1 N2 C6 -109.8(11) . .
N1 Fe1 N2 C6 -22.2(5) . .
N6 Fe1 N2 C6 144.9(5) . .
N5 Fe1 N2 C6 64.6(5) . .
N4 Fe1 N3 C8 179.0(4) . .
N1 Fe1 N3 C8 -81.5(4) . .
N6 Fe1 N3 C8 88.5(4) . .
N5 Fe1 N3 C8 161.9(9) . .
N2 Fe1 N3 C8 -2.5(4) . .
N4 Fe1 N3 N4 -0.9(6) . 2_776
N1 Fe1 N3 N4 98.6(5) . 2_776
N6 Fe1 N3 N4 -91.4(5) . 2_776
N5 Fe1 N3 N4 -18.0(13) . 2_776
N2 Fe1 N3 N4 177.6(5) . 2_776
N3 Fe1 N4 C9 177.8(4) . .
N1 Fe1 N4 C9 83.4(4) . .
N6 Fe1 N4 C9 -85.3(4) . .
N5 Fe1 N4 C9 -5.5(4) . .
N2 Fe1 N4 C9 169.3(10) . .
N3 Fe1 N4 N3 0.9(6) . 2_776
N1 Fe1 N4 N3 -93.6(5) . 2_776
N6 Fe1 N4 N3 97.8(5) . 2_776
N5 Fe1 N4 N3 177.6(5) . 2_776
N2 Fe1 N4 N3 -7.7(14) . 2_776
N3 Fe1 N5 C10 28.0(13) . .
N4 Fe1 N5 C10 10.5(4) . .
N1 Fe1 N5 C10 -89.0(5) . .
N6 Fe1 N5 C10 102.9(4) . .
N2 Fe1 N5 C10 -168.5(4) . .
N3 Fe1 N5 C11 -97.6(11) . .
N4 Fe1 N5 C11 -115.1(5) . .
N1 Fe1 N5 C11 145.5(5) . .
N6 Fe1 N5 C11 -22.7(4) . .
N2 Fe1 N5 C11 65.9(5) . .
N3 Fe1 N6 C16 2.4(6) . .
N4 Fe1 N6 C16 -88.3(6) . .
N1 Fe1 N6 C16 140.3(8) . .
N5 Fe1 N6 C16 -167.0(6) . .
N2 Fe1 N6 C16 81.9(6) . .
N3 Fe1 N6 C12 174.4(5) . .
N4 Fe1 N6 C12 83.8(5) . .
N1 Fe1 N6 C12 -47.6(9) . .
N5 Fe1 N6 C12 5.1(5) . .
N2 Fe1 N6 C12 -106.0(5) . .
C5 N1 C1 C2 -3.2(10) . .
Fe1 N1 C1 C2 178.5(5) . .
N1 C1 C2 C3 0.8(11) . .
C1 C2 C3 C4 0.9(10) . .
C2 C3 C4 C5 -0.1(9) . .
C1 N1 C5 C4 4.0(9) . .
Fe1 N1 C5 C4 -177.5(5) . .
C1 N1 C5 C6 -172.4(6) . .
Fe1 N1 C5 C6 6.1(7) . .
C3 C4 C5 N1 -2.4(9) . .
C3 C4 C5 C6 173.8(6) . .
C7 N2 C6 C5 -93.2(7) . .
Fe1 N2 C6 C5 31.6(7) . .
N1 C5 C6 N2 -26.1(9) . .
C4 C5 C6 N2 157.3(6) . .
C6 N2 C7 C8 111.2(6) . .
Fe1 N2 C7 C8 -11.1(6) . .
N4 N3 C8 N7 0.0(6) 2_776 .
Fe1 N3 C8 N7 -180.0(3) . .
N4 N3 C8 C7 176.3(5) 2_776 .
Fe1 N3 C8 C7 -3.6(7) . .
C9 N7 C8 N3 1.5(7) 2_776 .
N8 N7 C8 N3 171.6(5) . .
C9 N7 C8 C7 -174.3(6) 2_776 .
N8 N7 C8 C7 -4.2(10) . .
N2 C7 C8 N3 10.1(8) . .
N2 C7 C8 N7 -174.5(6) . .
N3 N4 C9 N7 -2.5(6) 2_776 2_776
Fe1 N4 C9 N7 179.8(4) . 2_776
N3 N4 C9 C10 176.7(5) 2_776 .
Fe1 N4 C9 C10 -1.0(8) . .
N4 C9 C10 N5 9.9(9) . .
N7 C9 C10 N5 -171.1(6) 2_776 .
C11 N5 C10 C9 108.1(6) . .
Fe1 N5 C10 C9 -13.4(7) . .
C10 N5 C11 C12 -88.1(7) . .
Fe1 N5 C11 C12 36.4(7) . .
C16 N6 C12 C13 3.8(10) . .
Fe1 N6 C12 C13 -169.1(5) . .
C16 N6 C12 C11 -172.4(6) . .
Fe1 N6 C12 C11 14.7(7) . .
N5 C11 C12 N6 -35.1(8) . .
N5 C11 C12 C13 148.7(7) . .
N6 C12 C13 C14 -2.5(10) . .
C11 C12 C13 C14 173.4(6) . .
C12 C13 C14 C15 -0.7(11) . .
C13 C14 C15 C16 2.2(12) . .
C12 N6 C16 C15 -2.2(11) . .
Fe1 N6 C16 C15 169.7(6) . .
C14 C15 C16 N6 -0.8(13) . .
O11 S1 C41 C42 -172.2(6) . .
O13 S1 C41 C42 68.1(7) . .
O12 S1 C41 C42 -52.7(7) . .
S1 C41 C42 C43 174.1(7) . .
C41 C42 C43 C44 -60.1(11) . .
C42 C43 C44 C45 -68.1(13) . .
C43 C44 C45 C46 177.2(9) . .
C44 C45 C46 C47 173.9(10) . .
C45 C46 C47 C48 176.0(9) . .
C46 C47 C48 C49 177.7(10) . .
C47 C48 C49 C50 178.9(9) . .
C48 C49 C50 C51 177.9(10) . .
C49 C50 C51 C52 179.3(10) . .
C50 C51 C52 C53 -179.3(10) . .
C51 C52 C53 C54 -176.6(10) . .
C52 C53 C54 C55 -180.0(10) . .
C53 C54 C55 C56 179.5(11) . .
O23 S2 C61 C62 -92.6(13) . .
O21 S2 C61 C62 149.6(12) . .
O22 S2 C61 C62 35.8(14) . .
C161 S2 C61 C62 -56.3(10) . .
O23 S2 C161 C62 -154.3(11) . .
O21 S2 C161 C62 87.6(12) . .
O22 S2 C161 C62 -40.5(12) . .
C61 S2 C161 C62 56.9(10) . .
S2 C161 C62 C63 -164.6(9) . .
S2 C161 C62 C61 -58.8(10) . .
S2 C61 C62 C161 58.9(10) . .
S2 C61 C62 C63 168.2(9) . .
C161 C62 C63 C64 -155.9(13) . .
C61 C62 C63 C64 151.1(14) . .
C62 C63 C64 C65 -176.0(11) . .
C63 C64 C65 C66 -178.0(12) . .
C64 C65 C66 C67 -177.7(12) . .
C65 C66 C67 C68 -178.9(12) . .
C66 C67 C68 C69 -179.1(11) . .
C67 C68 C69 C70 -179.0(12) . .
C68 C69 C70 C71 -179.2(12) . .
C69 C70 C71 C72 178.6(12) . .
C70 C71 C72 C73 178.8(11) . .
C71 C72 C73 C74 -177.8(12) . .
C72 C73 C74 C75 -177.2(11) . .
C73 C74 C75 C76 -177.9(12) . .
