#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303170.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_4303170
loop_
_publ_author_name
'Dimitri Coucouvanis'
'Alok R. Paital'
'Qinwei Zhang'
'Nicolai Lehnert'
'Reinhart Ahlrichs'
'Karin Fink'
'Dieter Fenske'
'Annie K. Powell'
'Yanhua Lan'
_publ_contact_author_address
;Department of Chemistry
University of Michigan
Ann Arbor-48109
USA
;
_publ_contact_author_email       dcouc@umich.edu
_publ_contact_author_name        'Dimitri Coucouvanis'
_publ_contact_author_phone       734-764-7339
_publ_section_title
;
Synthesis, Electronic Structure, and Structural Characterization of the
New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes,
and Their Oxidized 4,5-Dithio-o-quinone Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8830
_journal_page_last               8844
_journal_paper_doi               10.1021/ic901002y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C84 H76 Fe2 N4 O12 P2 S8'
_chemical_formula_weight         1763.61
_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                113.5680(10)
_cell_angle_beta                 102.150(2)
_cell_angle_gamma                96.214(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6061(13)
_cell_length_b                   13.5992(15)
_cell_length_c                   14.7055(17)
_cell_measurement_temperature    85(2)
_cell_volume                     2031.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37743
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0423
_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)+(0.0649P)²+2.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                6729
_reflns_number_total             8308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901002y_si_001_5.cif
_cod_data_source_block           VII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303170
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
C16 C 0.5623(3) 0.6127(3) 0.2069(3) 0.0520(10) Uani 1 1 d . . .
C14 C 0.6497(6) 0.4530(6) 0.1787(6) 0.0275(14) Uani 0.50 1 d P . .
C15 C 0.6667(7) 0.5647(6) 0.2189(6) 0.0293(15) Uani 0.50 1 d P . .
C18A C 0.4365(5) 0.4390(5) 0.1274(5) 0.0288(11) Uani 0.50 1 d P . .
C17A C 0.4550(6) 0.5521(5) 0.1694(6) 0.0346(13) Uani 0.50 1 d P . .
C18 C 0.4633(6) 0.4243(5) 0.0662(6) 0.0406(15) Uani 0.50 1 d P . .
C17 C 0.4678(6) 0.5358(6) 0.1011(8) 0.0496(18) Uani 0.50 1 d P . .
C14A C 0.6229(8) 0.4590(7) 0.2187(7) 0.046(2) Uani 0.50 1 d P . .
C15A C 0.6304(9) 0.5736(8) 0.2522(8) 0.053(3) Uani 0.50 1 d P . .
H5 H -0.024(3) 0.751(3) 0.511(3) 0.046(11) Uiso 1 1 d . . .
H10 H 0.136(4) -0.043(4) -0.455(3) 0.058(12) Uiso 1 1 d . . .
H11 H -0.093(4) -0.087(3) -0.480(3) 0.053(11) Uiso 1 1 d . . .
H4 H 0.239(4) 0.850(3) 0.476(3) 0.051(11) Uiso 1 1 d . . .
H16 H 0.574(4) 0.687(4) 0.229(3) 0.065(12) Uiso 1 1 d . . .
Fe1 Fe 0.00886(3) 0.38497(3) -0.00264(3) 0.02305(11) Uani 1 1 d . . .
P1 P 0.51921(6) 0.24094(5) 0.07836(5) 0.02389(15) Uani 1 1 d . . .
S2 S 0.13074(6) 0.54775(5) 0.10477(5) 0.02329(15) Uani 1 1 d . . .
S3 S -0.08216(6) 0.20815(5) -0.08789(5) 0.02574(15) Uani 1 1 d . . .
S4 S 0.14984(6) 0.35030(5) -0.08609(5) 0.02451(15) Uani 1 1 d . . .
S1 S -0.07859(7) 0.39353(5) 0.11991(5) 0.03009(16) Uani 1 1 d . . .
O2 O 0.1595(2) 0.82228(16) 0.47740(15) 0.0335(4) Uani 1 1 d . . .
O3 O -0.05454(19) -0.09712(16) -0.42686(16) 0.0341(5) Uani 1 1 d . . .
O1 O -0.0317(2) 0.68684(18) 0.48381(16) 0.0355(5) Uani 1 1 d . . .
O4 O 0.15131(19) 0.03277(18) -0.42375(16) 0.0351(5) Uani 1 1 d . . .
C2 C 0.0864(2) 0.5894(2) 0.22004(19) 0.0241(5) Uani 1 1 d . . .
C19 C 0.3856(2) 0.1795(2) 0.0953(2) 0.0249(5) Uani 1 1 d . . .
C12 C -0.0601(2) 0.0478(2) -0.2676(2) 0.0262(5) Uani 1 1 d . . .
H12 H -0.1301 0.0041 -0.2682 0.031 Uiso 1 1 calc R . .
C9 C 0.1468(2) 0.1738(2) -0.2642(2) 0.0266(5) Uani 1 1 d . . .
H9 H 0.2184 0.2160 -0.2629 0.032 Uiso 1 1 calc R . .
C25 C 0.6481(2) 0.2109(2) 0.1459(2) 0.0259(5) Uani 1 1 d . . .
C8 C 0.0916(2) 0.2170(2) -0.1859(2) 0.0248(5) Uani 1 1 d . . .
C32 C 0.4155(3) 0.1007(2) -0.1306(2) 0.0301(6) Uani 1 1 d . . .
H32 H 0.3519 0.0724 -0.1104 0.036 Uiso 1 1 calc R . .
C22 C 0.1773(2) 0.0803(2) 0.1172(2) 0.0294(6) Uani 1 1 d . . .
H22 H 0.1063 0.0463 0.1247 0.035 Uiso 1 1 calc R . .
C6 C -0.0441(3) 0.5551(2) 0.3157(2) 0.0289(6) Uani 1 1 d . . .
H6 H -0.1068 0.5083 0.3208 0.035 Uiso 1 1 calc R . .
C3 C 0.1423(2) 0.6903(2) 0.3035(2) 0.0259(5) Uani 1 1 d . . .
H3 H 0.2066 0.7365 0.2994 0.031 Uiso 1 1 calc R . .
C4 C 0.1050(2) 0.7239(2) 0.3923(2) 0.0271(6) Uani 1 1 d . . .
C5 C 0.0096(3) 0.6566(2) 0.3980(2) 0.0282(6) Uani 1 1 d . . .
C11 C -0.0059(2) 0.0069(2) -0.3459(2) 0.0275(6) Uani 1 1 d . . .
C33 C 0.4146(3) 0.0577(2) -0.2336(2) 0.0343(6) Uani 1 1 d . . .
H33 H 0.3498 0.0004 -0.2844 0.041 Uiso 1 1 calc R . .
C1 C -0.0073(3) 0.5206(2) 0.2255(2) 0.0266(5) Uani 1 1 d . . .
C7 C -0.0127(2) 0.1535(2) -0.1870(2) 0.0251(5) Uani 1 1 d . . .
C30 C 0.7202(3) 0.1483(2) 0.0932(2) 0.0301(6) Uani 1 1 d . . .
H30 H 0.7025 0.1215 0.0203 0.036 Uiso 1 1 calc R . .
C10 C 0.0982(3) 0.0699(2) -0.3440(2) 0.0291(6) Uani 1 1 d . . .
C31 C 0.5104(2) 0.1856(2) -0.0568(2) 0.0261(5) Uani 1 1 d . . .
C24 C 0.3924(3) 0.1117(2) 0.1455(2) 0.0298(6) Uani 1 1 d . . .
H24 H 0.4683 0.0992 0.1726 0.036 Uiso 1 1 calc R . .
C35 C 0.6017(3) 0.1826(3) -0.1895(2) 0.0355(6) Uani 1 1 d . . .
H35 H 0.6653 0.2101 -0.2101 0.043 Uiso 1 1 calc R . .
C13 C 0.5357(2) 0.3874(2) 0.1291(2) 0.0279(6) Uani 1 1 d . . .
C36 C 0.6038(3) 0.2273(2) -0.0862(2) 0.0304(6) Uani 1 1 d . . .
H36 H 0.6681 0.2857 -0.0360 0.037 Uiso 1 1 calc R . .
N2 N 0.2256(3) 0.4305(2) 0.3752(2) 0.0462(7) Uani 1 1 d . . .
C28 C 0.8443(3) 0.1645(2) 0.2532(2) 0.0376(7) Uani 1 1 d . . .
H28 H 0.9108 0.1476 0.2900 0.045 Uiso 1 1 calc R . .
C26 C 0.6753(3) 0.2517(3) 0.2532(2) 0.0351(6) Uani 1 1 d . . .
H26 H 0.6263 0.2951 0.2894 0.042 Uiso 1 1 calc R . .
C21 C 0.1697(3) 0.1476(3) 0.0675(2) 0.0362(7) Uani 1 1 d . . .
H21 H 0.0936 0.1603 0.0411 0.043 Uiso 1 1 calc R . .
O6 O 0.3362(3) 0.5764(2) 0.5230(2) 0.0602(7) Uani 1 1 d . . .
C34 C 0.5084(3) 0.0985(3) -0.2625(2) 0.0363(7) Uani 1 1 d . . .
H34 H 0.5081 0.0683 -0.3330 0.044 Uiso 1 1 calc R . .
C20 C 0.2732(3) 0.1966(3) 0.0562(3) 0.0367(7) Uani 1 1 d . . .
H20 H 0.2677 0.2424 0.0214 0.044 Uiso 1 1 calc R . .
C23 C 0.2877(3) 0.0622(2) 0.1559(2) 0.0330(6) Uani 1 1 d . . .
H23 H 0.2923 0.0157 0.1899 0.040 Uiso 1 1 calc R . .
C29 C 0.8184(3) 0.1252(2) 0.1477(2) 0.0347(6) Uani 1 1 d . . .
H29 H 0.8678 0.0822 0.1118 0.042 Uiso 1 1 calc R . .
C42 C 0.2469(4) 0.5000(3) 0.4729(3) 0.0475(8) Uani 1 1 d . . .
H42 H 0.1892 0.4907 0.5077 0.057 Uiso 1 1 calc R . .
C40 C 0.1190(4) 0.3416(3) 0.3243(3) 0.0529(9) Uani 1 1 d . . .
H40A H 0.1177 0.2983 0.2523 0.079 Uiso 1 1 calc R . .
H40B H 0.0464 0.3723 0.3262 0.079 Uiso 1 1 calc R . .
H40C H 0.1210 0.2943 0.3601 0.079 Uiso 1 1 calc R . .
C27 C 0.7733(3) 0.2289(3) 0.3063(2) 0.0399(7) Uani 1 1 d . . .
H27 H 0.7925 0.2573 0.3794 0.048 Uiso 1 1 calc R . .
C41 C 0.3057(4) 0.4413(4) 0.3144(3) 0.0650(12) Uani 1 1 d . . .
H41A H 0.2750 0.3824 0.2440 0.097 Uiso 1 1 calc R . .
H41B H 0.3866 0.4361 0.3459 0.097 Uiso 1 1 calc R . .
H41C H 0.3093 0.5126 0.3122 0.097 Uiso 1 1 calc R . .
O5 O 0.6129(2) 0.13062(18) 0.51008(18) 0.0432(5) Uani 1 1 d . . .
N1 N 0.4464(2) 0.2004(3) 0.4840(2) 0.0476(7) Uani 1 1 d . . .
C39 C 0.5633(3) 0.2010(3) 0.4962(3) 0.0454(8) Uani 1 1 d . . .
H39 H 0.6123 0.2602 0.4940 0.055 Uiso 1 1 calc R . .
C38 C 0.3672(3) 0.1155(3) 0.4902(3) 0.0523(9) Uani 1 1 d . . .
H38A H 0.2848 0.1280 0.4790 0.078 Uiso 1 1 calc R . .
H38B H 0.3944 0.1171 0.5586 0.078 Uiso 1 1 calc R . .
H38C H 0.3685 0.0438 0.4371 0.078 Uiso 1 1 calc R . .
C37 C 0.3940(4) 0.2864(4) 0.4686(5) 0.0809(16) Uani 1 1 d . . .
H37A H 0.3072 0.2707 0.4608 0.121 Uiso 1 1 calc R . .
H37B H 0.4074 0.2897 0.4061 0.121 Uiso 1 1 calc R . .
H37C H 0.4321 0.3571 0.5284 0.121 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
C15A C16 C17A 110.3(6) . . ?
C15A C16 C15 28.6(5) . . ?
C17A C16 C15 120.5(5) . . ?
C15A C16 C17 120.1(5) . . ?
C17A C16 C17 38.9(4) . . ?
C15 C16 C17 109.5(5) . . ?
C14A C14 C15 84.2(12) . . ?
C14A C14 C13 75.5(11) . . ?
C15 C14 C13 120.7(6) . . ?
C14A C14 C15A 60.0(12) . . ?
C15 C14 C15A 24.7(4) . . ?
C13 C14 C15A 105.7(6) . . ?
C15A C15 C14 100.0(14) . . ?
C15A C15 C16 57.6(12) . . ?
C14 C15 C16 118.6(6) . . ?
C15A C15 C14A 72.2(13) . . ?
C14 C15 C14A 28.4(4) . . ?
C16 C15 C14A 106.2(6) . . ?
C18 C18A C17A 100.4(7) . . ?
C18 C18A C13 69.0(5) . . ?
C17A C18A C13 120.4(5) . . ?
C18 C18A C17 62.1(6) . . ?
C17A C18A C17 38.9(4) . . ?
C13 C18A C17 108.3(5) . . ?
C17 C17A C16 86.0(7) . . ?
C17 C17A C18A 79.4(7) . . ?
C16 C17A C18A 121.1(5) . . ?
C17 C17A C18 48.6(6) . . ?
C16 C17A C18 106.2(5) . . ?
C18A C17A C18 31.4(3) . . ?
C18A C18 C17 79.9(7) . . ?
C18A C18 C13 70.8(6) . . ?
C17 C18 C13 119.0(6) . . ?
C18A C18 C17A 48.2(5) . . ?
C17 C18 C17A 32.3(4) . . ?
C13 C18 C17A 96.8(5) . . ?
C17A C17 C18 99.2(8) . . ?
C17A C17 C18A 61.7(6) . . ?
C18 C17 C18A 38.1(4) . . ?
C17A C17 C16 55.1(6) . . ?
C18 C17 C16 116.3(6) . . ?
C18A C17 C16 96.8(6) . . ?
C14 C14A C13 75.0(11) . . ?
C14 C14A C15A 94.6(13) . . ?
C13 C14A C15A 118.4(8) . . ?
C14 C14A C15 67.4(11) . . ?
C13 C14A C15 113.4(8) . . ?
C15A C14A C15 27.7(4) . . ?
C15 C15A C16 93.8(16) . . ?
C15 C15A C14A 80.1(12) . . ?
C16 C15A C14A 123.6(9) . . ?
C15 C15A C14 55.3(11) . . ?
C16 C15A C14 114.7(8) . . ?
C14A C15A C14 25.4(4) . . ?
S1 Fe1 S3 87.61(3) . . ?
S1 Fe1 S4 155.31(3) . . ?
S3 Fe1 S4 89.33(3) . . ?
S1 Fe1 S2 89.70(3) . . ?
S3 Fe1 S2 166.21(3) . . ?
S4 Fe1 S2 87.49(3) . . ?
S1 Fe1 S2 101.89(3) . 2_565 ?
S3 Fe1 S2 96.99(3) . 2_565 ?
S4 Fe1 S2 102.80(3) . 2_565 ?
S2 Fe1 S2 96.80(3) . 2_565 ?
C19 P1 C25 108.97(12) . . ?
C19 P1 C31 109.52(13) . . ?
C25 P1 C31 109.58(13) . . ?
C19 P1 C13 110.67(13) . . ?
C25 P1 C13 108.89(12) . . ?
C31 P1 C13 109.19(13) . . ?
C2 S2 Fe1 105.41(9) . . ?
C2 S2 Fe1 102.01(9) . 2_565 ?
Fe1 S2 Fe1 83.20(3) . 2_565 ?
C7 S3 Fe1 104.85(9) . . ?
C8 S4 Fe1 104.84(9) . . ?
C1 S1 Fe1 105.47(10) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 S2 120.7(2) . . ?
C1 C2 S2 118.99(19) . . ?
C24 C19 C20 119.1(2) . . ?
C24 C19 P1 120.3(2) . . ?
C20 C19 P1 120.6(2) . . ?
C11 C12 C7 120.5(3) . . ?
C10 C9 C8 120.5(3) . . ?
C30 C25 C26 120.1(3) . . ?
C30 C25 P1 121.0(2) . . ?
C26 C25 P1 118.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 S4 121.0(2) . . ?
C7 C8 S4 119.5(2) . . ?
C33 C32 C31 119.5(3) . . ?
C23 C22 C21 120.2(3) . . ?
C5 C6 C1 121.0(3) . . ?
C4 C3 C2 120.5(3) . . ?
O2 C4 C3 122.2(3) . . ?
O2 C4 C5 118.0(2) . . ?
C3 C4 C5 119.8(2) . . ?
O1 C5 C6 118.4(3) . . ?
O1 C5 C4 122.0(2) . . ?
C6 C5 C4 119.6(2) . . ?
C12 C11 O3 120.4(2) . . ?
C12 C11 C10 119.9(2) . . ?
O3 C11 C10 119.7(2) . . ?
C32 C33 C34 120.0(3) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 S1 120.4(2) . . ?
C6 C1 S1 120.8(2) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 S3 119.41(19) . . ?
C12 C7 S3 121.2(2) . . ?
C25 C30 C29 119.6(3) . . ?
O4 C10 C9 118.8(3) . . ?
O4 C10 C11 121.0(2) . . ?
C9 C10 C11 120.2(3) . . ?
C32 C31 C36 120.4(3) . . ?
C32 C31 P1 121.5(2) . . ?
C36 C31 P1 118.1(2) . . ?
C23 C24 C19 119.8(3) . . ?
C34 C35 C36 120.6(3) . . ?
C14 C13 C14A 29.5(3) . . ?
C14 C13 C18 113.3(4) . . ?
C14A C13 C18 122.0(5) . . ?
C14 C13 C18A 118.2(4) . . ?
C14A C13 C18A 105.1(5) . . ?
C18 C13 C18A 40.2(4) . . ?
C14 C13 P1 118.6(3) . . ?
C14A C13 P1 122.3(4) . . ?
C18 C13 P1 115.4(3) . . ?
C18A C13 P1 123.1(3) . . ?
C35 C36 C31 119.2(3) . . ?
C42 N2 C41 121.5(4) . . ?
C42 N2 C40 120.5(3) . . ?
C41 N2 C40 118.0(3) . . ?
C29 C28 C27 120.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
C22 C21 C20 119.8(3) . . ?
C35 C34 C33 120.3(3) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C23 C24 120.5(3) . . ?
C28 C29 C30 120.3(3) . . ?
O6 C42 N2 125.0(3) . . ?
C26 C27 C28 120.2(3) . . ?
C39 N1 C38 120.8(3) . . ?
C39 N1 C37 122.1(3) . . ?
C38 N1 C37 117.1(3) . . ?
O5 C39 N1 125.0(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
C16 C15A 1.226(11) . ?
C16 C17A 1.288(7) . ?
C16 C15 1.448(8) . ?
C16 C17 1.566(9) . ?
C14 C14A 0.703(8) . ?
C14 C15 1.365(11) . ?
C14 C13 1.377(8) . ?
C14 C15A 1.635(11) . ?
C15 C15A 0.695(10) . ?
C15 C14A 1.470(12) . ?
C18A C18 0.966(9) . ?
C18A C17A 1.381(8) . ?
C18A C13 1.412(6) . ?
C18A C17 1.542(9) . ?
C17A C17 0.986(10) . ?
C17A C18 1.822(10) . ?
C18 C17 1.384(9) . ?
C18 C13 1.396(7) . ?
C14A C13 1.381(9) . ?
C14A C15A 1.421(13) . ?
Fe1 S1 2.2180(8) . ?
Fe1 S3 2.2252(7) . ?
Fe1 S4 2.2259(8) . ?
Fe1 S2 2.2319(7) . ?
Fe1 S2 2.4726(7) 2_565 ?
P1 C19 1.793(3) . ?
P1 C25 1.796(3) . ?
P1 C31 1.796(3) . ?
P1 C13 1.798(3) . ?
S2 C2 1.767(3) . ?
S2 Fe1 2.4726(7) 2_565 ?
S3 C7 1.757(3) . ?
S4 C8 1.757(3) . ?
S1 C1 1.756(3) . ?
O2 C4 1.379(3) . ?
O3 C11 1.391(3) . ?
O1 C5 1.369(3) . ?
O4 C10 1.381(3) . ?
C2 C3 1.392(4) . ?
C2 C1 1.393(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.394(4) . ?
C12 C11 1.379(4) . ?
C12 C7 1.401(4) . ?
C9 C10 1.384(4) . ?
C9 C8 1.390(4) . ?
C25 C30 1.387(4) . ?
C25 C26 1.395(4) . ?
C8 C7 1.401(4) . ?
C32 C33 1.386(4) . ?
C32 C31 1.394(4) . ?
C22 C23 1.377(4) . ?
C22 C21 1.381(4) . ?
C6 C5 1.385(4) . ?
C6 C1 1.396(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.397(4) . ?
C11 C10 1.392(4) . ?
C33 C34 1.387(5) . ?
C30 C29 1.391(4) . ?
C31 C36 1.394(4) . ?
C24 C23 1.391(4) . ?
C35 C34 1.376(4) . ?
C35 C36 1.386(4) . ?
N2 C42 1.317(4) . ?
N2 C41 1.452(5) . ?
N2 C40 1.455(5) . ?
C28 C29 1.375(4) . ?
C28 C27 1.391(5) . ?
C26 C27 1.377(4) . ?
C21 C20 1.383(4) . ?
O6 C42 1.237(4) . ?
O5 C39 1.231(4) . ?
N1 C39 1.329(4) . ?
N1 C38 1.440(4) . ?
N1 C37 1.449(5) . ?
