#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006755.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_7006755
loop_
_publ_author_name
'Journaux, Yves'
'Glaser, Thorsten'
'Steinfeld, Gunther'
'Lozan, Vasile'
'Kersting, Berthold'
_publ_section_title
;
 Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II)
 and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1738
_journal_page_last               1748
_journal_paper_doi               10.1039/b513717a
_journal_year                    2006
_chemical_compound_source
;
Crystals were grown by recrystallization from a mixed
acetonitrile/ethanol solvent system
;
_chemical_formula_structural
;
[(LMe)Fe2(OAc)](BPh4)(MeCN)2(EtOH)0.5
;
_chemical_formula_sum            'C69 H96 B Fe2 N8 O2.5 S2'
_chemical_formula_weight         1264.17
_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
_cell_angle_alpha                113.66(3)
_cell_angle_beta                 110.39(3)
_cell_angle_gamma                95.10(3)
_cell_formula_units_Z            2
_cell_length_a                   14.568(3)
_cell_length_b                   16.775(3)
_cell_length_c                   17.512(4)
_cell_measurement_temperature    210(2)
_cell_volume                     3541(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32034
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0453
_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)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                6953
_reflns_number_total             16460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513717a.txt
_cod_data_source_block           3
_cod_original_cell_volume        3541.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C69 H96 B Fe2 N8 O2.50 S2'
_cod_database_code               7006755
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 0.22607(4) 0.39978(3) 0.06789(3) 0.03752(14) Uani 1 1 d . . .
Fe2 Fe 0.39442(4) 0.60906(3) 0.19200(3) 0.03900(14) Uani 1 1 d . . .
S1 S 0.20159(7) 0.55614(6) 0.10612(6) 0.0406(2) Uani 1 1 d . . .
S2 S 0.37856(7) 0.46849(6) 0.05710(6) 0.0412(2) Uani 1 1 d . . .
N1 N 0.0654(2) 0.35525(19) 0.06956(19) 0.0430(7) Uani 1 1 d . . .
N2 N 0.1210(2) 0.3218(2) -0.08302(18) 0.0452(8) Uani 1 1 d . . .
N3 N 0.2722(2) 0.26554(19) 0.0302(2) 0.0429(7) Uani 1 1 d . . .
N4 N 0.5737(2) 0.6398(2) 0.2428(2) 0.0489(8) Uani 1 1 d . . .
N5 N 0.4245(2) 0.7130(2) 0.1472(2) 0.0499(8) Uani 1 1 d . . .
N6 N 0.3766(2) 0.7382(2) 0.3027(2) 0.0486(8) Uani 1 1 d . . .
O1 O 0.28890(19) 0.42446(17) 0.20104(16) 0.0505(7) Uani 1 1 d . . .
O2 O 0.4072(2) 0.55637(17) 0.27957(16) 0.0550(7) Uani 1 1 d . . .
C1 C 0.1600(2) 0.5788(2) 0.1944(2) 0.0381(8) Uani 1 1 d . . .
C2 C 0.2006(3) 0.6621(2) 0.2734(2) 0.0389(8) Uani 1 1 d . . .
C3 C 0.1677(3) 0.6766(2) 0.3429(2) 0.0446(9) Uani 1 1 d . . .
H3 H 0.1957 0.7324 0.3953 0.053 Uiso 1 1 calc R . .
C4 C 0.0962(3) 0.6130(2) 0.3382(2) 0.0433(9) Uani 1 1 d . . .
C5 C 0.0542(3) 0.5326(2) 0.2570(2) 0.0448(9) Uani 1 1 d . . .
H5 H 0.0042 0.4885 0.2503 0.054 Uiso 1 1 calc R . .
C6 C 0.0827(3) 0.5143(2) 0.1853(2) 0.0394(8) Uani 1 1 d . . .
C7 C 0.0202(3) 0.4327(2) 0.0945(2) 0.0441(9) Uani 1 1 d . . .
H7A H -0.0441 0.4115 0.0943 0.053 Uiso 1 1 calc R . .
H7B H 0.0055 0.4513 0.0467 0.053 Uiso 1 1 calc R . .
C8 C 0.0694(3) 0.3152(3) 0.1320(3) 0.0617(11) Uani 1 1 d . . .
H8A H 0.0948 0.2629 0.1147 0.093 Uiso 1 1 calc R . .
H8B H 0.0024 0.2981 0.1277 0.093 Uiso 1 1 calc R . .
H8C H 0.1136 0.3588 0.1941 0.093 Uiso 1 1 calc R . .
C9 C -0.0054(3) 0.2894(3) -0.0270(2) 0.0552(11) Uani 1 1 d . . .
H9A H -0.0750 0.2879 -0.0351 0.066 Uiso 1 1 calc R . .
H9B H 0.0033 0.2295 -0.0393 0.066 Uiso 1 1 calc R . .
C10 C 0.0147(3) 0.3154(3) -0.0933(2) 0.0548(11) Uani 1 1 d . . .
H10A H -0.0311 0.2710 -0.1555 0.066 Uiso 1 1 calc R . .
H10B H 0.0006 0.3732 -0.0838 0.066 Uiso 1 1 calc R . .
C11 C 0.1377(3) 0.3688(3) -0.1349(3) 0.0769(14) Uani 1 1 d . . .
H11A H 0.2049 0.3719 -0.1322 0.115 Uiso 1 1 calc R . .
H11B H 0.1302 0.4289 -0.1082 0.115 Uiso 1 1 calc R . .
H11C H 0.0887 0.3362 -0.1978 0.115 Uiso 1 1 calc R . .
C12 C 0.1371(3) 0.2305(3) -0.1212(3) 0.0605(12) Uani 1 1 d . . .
H12A H 0.1833 0.2309 -0.1498 0.073 Uiso 1 1 calc R . .
H12B H 0.0728 0.1879 -0.1687 0.073 Uiso 1 1 calc R . .
C13 C 0.1797(3) 0.1983(3) -0.0502(3) 0.0614(12) Uani 1 1 d . . .
H13A H 0.1285 0.1869 -0.0296 0.074 Uiso 1 1 calc R . .
H13B H 0.1961 0.1420 -0.0780 0.074 Uiso 1 1 calc R . .
C14 C 0.3003(3) 0.2387(3) 0.1049(3) 0.0636(12) Uani 1 1 d . . .
H14A H 0.3617 0.2811 0.1558 0.095 Uiso 1 1 calc R . .
H14B H 0.3109 0.1795 0.0825 0.095 Uiso 1 1 calc R . .
H14C H 0.2466 0.2383 0.1247 0.095 Uiso 1 1 calc R . .
C15 C 0.3569(3) 0.2661(2) 0.0007(2) 0.0458(9) Uani 1 1 d . . .
H15A H 0.3372 0.2814 -0.0495 0.055 Uiso 1 1 calc R . .
H15B H 0.3653 0.2055 -0.0229 0.055 Uiso 1 1 calc R . .
C16 C 0.4577(3) 0.3298(2) 0.0740(2) 0.0402(9) Uani 1 1 d . . .
C17 C 0.4760(3) 0.4225(2) 0.1002(2) 0.0404(9) Uani 1 1 d . . .
C18 C 0.5766(3) 0.4775(2) 0.1597(2) 0.0426(9) Uani 1 1 d . . .
C19 C 0.6514(3) 0.4393(3) 0.1926(2) 0.0487(10) Uani 1 1 d . . .
H19 H 0.7167 0.4768 0.2325 0.058 Uiso 1 1 calc R . .
C20 C 0.6345(3) 0.3478(3) 0.1693(2) 0.0454(9) Uani 1 1 d . . .
C21 C 0.5356(3) 0.2948(3) 0.1091(2) 0.0470(9) Uani 1 1 d . . .
H21 H 0.5211 0.2333 0.0916 0.056 Uiso 1 1 calc R . .
C22 C 0.6050(3) 0.5731(2) 0.1773(2) 0.0477(10) Uani 1 1 d . . .
H22A H 0.6782 0.5925 0.2002 0.057 Uiso 1 1 calc R . .
H22B H 0.5755 0.5745 0.1191 0.057 Uiso 1 1 calc R . .
C23 C 0.6292(3) 0.6464(3) 0.3349(3) 0.0743(14) Uani 1 1 d . . .
H23A H 0.6120 0.6910 0.3789 0.111 Uiso 1 1 calc R . .
H23B H 0.7010 0.6634 0.3527 0.111 Uiso 1 1 calc R . .
H23C H 0.6105 0.5889 0.3328 0.111 Uiso 1 1 calc R . .
C24 C 0.6039(3) 0.7276(3) 0.2451(3) 0.0732(14) Uani 1 1 d . . .
H24A H 0.6721 0.7372 0.2486 0.088 Uiso 1 1 calc R . .
H24B H 0.6041 0.7759 0.2995 0.088 Uiso 1 1 calc R . .
C25 C 0.5312(3) 0.7302(3) 0.1600(3) 0.0696(13) Uani 1 1 d . . .
H25A H 0.5519 0.7889 0.1643 0.084 Uiso 1 1 calc R . .
H25B H 0.5360 0.6853 0.1064 0.084 Uiso 1 1 calc R . .
C26 C 0.3595(4) 0.6800(3) 0.0480(3) 0.0881(16) Uani 1 1 d . . .
H26A H 0.2893 0.6689 0.0374 0.132 Uiso 1 1 calc R . .
H26B H 0.3722 0.6251 0.0124 0.132 Uiso 1 1 calc R . .
H26C H 0.3751 0.7248 0.0301 0.132 Uiso 1 1 calc R . .
C27 C 0.4014(4) 0.7966(3) 0.2004(3) 0.0752(14) Uani 1 1 d . . .
H27A H 0.3296 0.7912 0.1700 0.090 Uiso 1 1 calc R . .
H27B H 0.4393 0.8473 0.2006 0.090 Uiso 1 1 calc R . .
C28 C 0.4268(4) 0.8158(3) 0.2981(3) 0.0759(14) Uani 1 1 d . . .
H28A H 0.4998 0.8292 0.3312 0.091 Uiso 1 1 calc R . .
H28B H 0.4054 0.8685 0.3278 0.091 Uiso 1 1 calc R . .
C29 C 0.4236(3) 0.7511(3) 0.3980(3) 0.0728(13) Uani 1 1 d . . .
H29A H 0.4937 0.7511 0.4145 0.109 Uiso 1 1 calc R . .
H29B H 0.3886 0.7028 0.4022 0.109 Uiso 1 1 calc R . .
H29C H 0.4189 0.8076 0.4391 0.109 Uiso 1 1 calc R . .
C30 C 0.2685(3) 0.7394(2) 0.2794(3) 0.0476(10) Uani 1 1 d . . .
H30A H 0.2407 0.7402 0.2207 0.057 Uiso 1 1 calc R . .
H30B H 0.2665 0.7952 0.3252 0.057 Uiso 1 1 calc R . .
C31 C 0.0588(3) 0.6276(3) 0.4129(2) 0.0525(10) Uani 1 1 d . . .
C32 C 0.1127(3) 0.7195(3) 0.4961(3) 0.0701(13) Uani 1 1 d . . .
H32A H 0.0902 0.7242 0.5428 0.105 Uiso 1 1 calc R . .
H32B H 0.0974 0.7659 0.4787 0.105 Uiso 1 1 calc R . .
H32C H 0.1848 0.7267 0.5196 0.105 Uiso 1 1 calc R . .
C33 C -0.0544(3) 0.6216(3) 0.3749(3) 0.0911(17) Uani 1 1 d . . .
H33A H -0.0911 0.5626 0.3243 0.137 Uiso 1 1 calc R . .
H33B H -0.0658 0.6664 0.3541 0.137 Uiso 1 1 calc R . .
H33C H -0.0776 0.6321 0.4222 0.137 Uiso 1 1 calc R . .
C34 C 0.0756(4) 0.5554(3) 0.4428(3) 0.0982(18) Uani 1 1 d . . .
H34A H 0.0327 0.4978 0.3930 0.147 Uiso 1 1 calc R . .
H34B H 0.0594 0.5684 0.4945 0.147 Uiso 1 1 calc R . .
H34C H 0.1454 0.5541 0.4599 0.147 Uiso 1 1 calc R . .
C35 C 0.7211(3) 0.3098(3) 0.2071(3) 0.0567(11) Uani 1 1 d . . .
C36 C 0.8054(3) 0.3287(3) 0.1779(3) 0.0793(14) Uani 1 1 d . . .
H36A H 0.7811 0.2940 0.1125 0.119 Uiso 1 1 calc R . .
H36B H 0.8636 0.3121 0.2080 0.119 Uiso 1 1 calc R . .
H36C H 0.8241 0.3918 0.1951 0.119 Uiso 1 1 calc R . .
C37 C 0.6882(4) 0.2087(3) 0.1731(4) 0.1041(19) Uani 1 1 d . . .
H37A H 0.6320 0.1949 0.1864 0.156 Uiso 1 1 calc R . .
H37B H 0.7438 0.1898 0.2034 0.156 Uiso 1 1 calc R . .
H37C H 0.6680 0.1776 0.1079 0.156 Uiso 1 1 calc R . .
C38 C 0.7670(4) 0.3589(4) 0.3130(3) 0.0941(17) Uani 1 1 d . . .
H38A H 0.7909 0.4226 0.3347 0.141 Uiso 1 1 calc R . .
H38B H 0.8226 0.3364 0.3370 0.141 Uiso 1 1 calc R . .
H38C H 0.7159 0.3485 0.3333 0.141 Uiso 1 1 calc R . .
C39 C 0.3557(3) 0.4882(3) 0.2729(3) 0.0547(11) Uani 1 1 d . . .
C40 C 0.3745(5) 0.4809(4) 0.3604(3) 0.142(3) Uani 1 1 d . . .
H40A H 0.4416 0.5167 0.4060 0.213 Uiso 1 1 calc R . .
H40B H 0.3681 0.4190 0.3478 0.213 Uiso 1 1 calc R . .
H40C H 0.3255 0.5025 0.3828 0.213 Uiso 1 1 calc R . .
B B 0.2488(3) 0.0870(3) 0.2931(3) 0.0461(11) Uani 1 1 d . . .
C101 C 0.2027(3) 0.0214(3) 0.1811(2) 0.0463(9) Uani 1 1 d . . .
C102 C 0.2175(3) -0.0650(3) 0.1443(3) 0.0572(11) Uani 1 1 d . . .
H102 H 0.2470 -0.0881 0.1844 0.069 Uiso 1 1 calc R . .
C103 C 0.1911(3) -0.1173(3) 0.0525(3) 0.0669(12) Uani 1 1 d . . .
H103 H 0.2042 -0.1736 0.0322 0.080 Uiso 1 1 calc R . .
C104 C 0.1456(3) -0.0872(3) -0.0093(3) 0.0734(14) Uani 1 1 d . . .
H104 H 0.1269 -0.1230 -0.0717 0.088 Uiso 1 1 calc R . .
C105 C 0.1280(3) -0.0035(3) 0.0217(3) 0.0701(13) Uani 1 1 d . . .
H105 H 0.0971 0.0178 -0.0197 0.084 Uiso 1 1 calc R . .
C106 C 0.1565(3) 0.0498(3) 0.1154(3) 0.0587(11) Uani 1 1 d . . .
H106 H 0.1443 0.1065 0.1350 0.070 Uiso 1 1 calc R . .
C201 C 0.2365(3) 0.0304(3) 0.3478(3) 0.0473(9) Uani 1 1 d . . .
C202 C 0.1524(3) -0.0422(3) 0.3113(3) 0.0572(11) Uani 1 1 d . . .
H202 H 0.1053 -0.0628 0.2510 0.069 Uiso 1 1 calc R . .
C203 C 0.1356(3) -0.0850(3) 0.3601(3) 0.0640(12) Uani 1 1 d . . .
H203 H 0.0782 -0.1329 0.3327 0.077 Uiso 1 1 calc R . .
C204 C 0.2037(4) -0.0568(3) 0.4492(3) 0.0690(13) Uani 1 1 d . . .
H204 H 0.1927 -0.0850 0.4826 0.083 Uiso 1 1 calc R . .
C205 C 0.2880(4) 0.0134(3) 0.4881(3) 0.0787(14) Uani 1 1 d . . .
H205 H 0.3352 0.0328 0.5481 0.094 Uiso 1 1 calc R . .
C206 C 0.3030(3) 0.0559(3) 0.4375(3) 0.0659(12) Uani 1 1 d . . .
H206 H 0.3606 0.1037 0.4656 0.079 Uiso 1 1 calc R . .
C301 C 0.3675(3) 0.1302(3) 0.3206(2) 0.0502(10) Uani 1 1 d . . .
C302 C 0.4001(3) 0.2071(3) 0.3157(3) 0.0706(13) Uani 1 1 d . . .
H302 H 0.3529 0.2384 0.3008 0.085 Uiso 1 1 calc R . .
C303 C 0.4988(4) 0.2400(4) 0.3315(4) 0.0969(18) Uani 1 1 d . . .
H303 H 0.5162 0.2917 0.3263 0.116 Uiso 1 1 calc R . .
C304 C 0.5703(4) 0.1970(5) 0.3546(4) 0.107(2) Uani 1 1 d . . .
H304 H 0.6374 0.2204 0.3677 0.129 Uiso 1 1 calc R . .
C305 C 0.5429(4) 0.1184(5) 0.3586(3) 0.0977(18) Uani 1 1 d . . .
H305 H 0.5906 0.0870 0.3717 0.117 Uiso 1 1 calc R . .
C306 C 0.4431(3) 0.0866(3) 0.3426(3) 0.0688(12) Uani 1 1 d . . .
H306 H 0.4258 0.0343 0.3468 0.083 Uiso 1 1 calc R . .
C401 C 0.1884(3) 0.1641(3) 0.3199(3) 0.0526(10) Uani 1 1 d . . .
C402 C 0.0835(3) 0.1472(3) 0.2735(3) 0.0683(12) Uani 1 1 d . . .
H402 H 0.0476 0.0909 0.2232 0.082 Uiso 1 1 calc R . .
C403 C 0.0299(4) 0.2099(4) 0.2985(4) 0.0901(16) Uani 1 1 d . . .
H403 H -0.0401 0.1954 0.2659 0.108 Uiso 1 1 calc R . .
C404 C 0.0821(6) 0.2948(4) 0.3726(4) 0.100(2) Uani 1 1 d . . .
H404 H 0.0475 0.3381 0.3892 0.120 Uiso 1 1 calc R . .
C405 C 0.1839(5) 0.3140(4) 0.4207(4) 0.0973(18) Uani 1 1 d . . .
H405 H 0.2186 0.3702 0.4716 0.117 Uiso 1 1 calc R . .
C406 C 0.23754(16) 0.24998(14) 0.39469(15) 0.0749(13) Uani 1 1 d . . .
H406 H 0.3075 0.2652 0.4281 0.090 Uiso 1 1 calc R . .
N7 N 0.51774(16) -0.07174(14) 0.08929(15) 0.206(3) Uani 1 1 d R . .
C41 C 0.47914(16) -0.02304(14) 0.09569(15) 0.111(2) Uani 1 1 d R . .
C42 C 0.41864(16) 0.03796(14) 0.10079(15) 0.0955(17) Uani 1 1 d R . .
H42A H 0.3953 0.0432 0.0450 0.143 Uiso 1 1 calc R . .
H42B H 0.4580 0.0960 0.1519 0.143 Uiso 1 1 calc R . .
H42C H 0.3613 0.0163 0.1090 0.143 Uiso 1 1 calc R . .
N8 N 0.88193(16) 0.83866(14) 0.36059(15) 0.198(3) Uani 1 1 d R . .
C43 C 0.89943(16) 0.85546(14) 0.43079(15) 0.107(2) Uani 1 1 d R . .
C44 C 0.91434(16) 0.87256(14) 0.52419(15) 0.134(2) Uani 1 1 d R . .
H44A H 0.8640 0.9005 0.5390 0.201 Uiso 1 1 calc R . .
H44B H 0.9808 0.9119 0.5674 0.201 Uiso 1 1 calc R . .
H44C H 0.9079 0.8164 0.5270 0.201 Uiso 1 1 calc R . .
O3 O 0.19581(16) -0.02170(14) -0.25494(15) 0.255(8) Uani 0.50 1 d PR . .
H3O H 0.1831 -0.0860 -0.2880 0.382 Uiso 0.50 1 d PR . .
C45 C 0.2406(8) -0.0187(10) -0.2979(8) 0.216(13) Uani 0.50 1 d P . .
H45A H 0.2022 -0.0374 -0.3620 0.259 Uiso 0.50 1 d PR . .
H45B H 0.3048 -0.0328 -0.2891 0.259 Uiso 0.50 1 d PR . .
C46 C 0.2528(8) 0.0625(10) -0.2515(8) 0.177(7) Uani 0.50 1 d PR . .
H46A H 0.2894 0.0964 -0.2698 0.266 Uiso 0.50 1 calc PR . .
H46B H 0.2908 0.0795 -0.1877 0.266 Uiso 0.50 1 calc PR . .
H46C H 0.1878 0.0749 -0.2608 0.266 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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
O1 Fe1 N2 156.35(11) . . ?
O1 Fe1 N3 87.75(11) . . ?
N2 Fe1 N3 79.33(11) . . ?
O1 Fe1 N1 85.90(10) . . ?
N2 Fe1 N1 77.32(10) . . ?
N3 Fe1 N1 100.87(10) . . ?
O1 Fe1 S2 100.14(8) . . ?
N2 Fe1 S2 99.39(9) . . ?
N3 Fe1 S2 89.14(8) . . ?
N1 Fe1 S2 168.56(8) . . ?
O1 Fe1 S1 94.14(8) . . ?
N2 Fe1 S1 101.93(9) . . ?
N3 Fe1 S1 170.34(7) . . ?
N1 Fe1 S1 88.72(8) . . ?
S2 Fe1 S1 81.20(4) . . ?
O2 Fe2 N5 157.35(11) . . ?
O2 Fe2 N6 86.16(11) . . ?
N5 Fe2 N6 78.54(11) . . ?
O2 Fe2 N4 88.38(11) . . ?
N5 Fe2 N4 78.78(11) . . ?
N6 Fe2 N4 102.16(11) . . ?
O2 Fe2 S2 97.63(8) . . ?
N5 Fe2 S2 100.49(9) . . ?
N6 Fe2 S2 169.10(8) . . ?
N4 Fe2 S2 88.19(9) . . ?
O2 Fe2 S1 97.14(8) . . ?
N5 Fe2 S1 98.99(9) . . ?
N6 Fe2 S1 88.36(9) . . ?
N4 Fe2 S1 168.46(8) . . ?
S2 Fe2 S1 81.05(6) . . ?
C1 S1 Fe1 103.04(12) . . ?
C1 S1 Fe2 103.65(12) . . ?
Fe1 S1 Fe2 84.79(5) . . ?
C17 S2 Fe2 105.87(12) . . ?
C17 S2 Fe1 106.16(12) . . ?
Fe2 S2 Fe1 86.06(5) . . ?
C8 N1 C7 108.2(3) . . ?
C8 N1 C9 110.3(3) . . ?
C7 N1 C9 105.5(3) . . ?
C8 N1 Fe1 114.6(2) . . ?
C7 N1 Fe1 111.1(2) . . ?
C9 N1 Fe1 106.7(2) . . ?
C12 N2 C11 109.8(3) . . ?
C12 N2 C10 110.5(3) . . ?
C11 N2 C10 107.0(3) . . ?
C12 N2 Fe1 109.5(2) . . ?
C11 N2 Fe1 111.6(2) . . ?
C10 N2 Fe1 108.5(2) . . ?
C13 N3 C14 109.8(3) . . ?
C13 N3 C15 108.1(3) . . ?
C14 N3 C15 108.7(3) . . ?
C13 N3 Fe1 103.6(2) . . ?
C14 N3 Fe1 113.7(2) . . ?
C15 N3 Fe1 112.7(2) . . ?
C24 N4 C22 107.1(3) . . ?
C24 N4 C23 109.8(3) . . ?
C22 N4 C23 108.2(3) . . ?
C24 N4 Fe2 104.4(2) . . ?
C22 N4 Fe2 112.9(2) . . ?
C23 N4 Fe2 114.3(2) . . ?
C25 N5 C27 111.7(3) . . ?
C25 N5 C26 107.4(3) . . ?
C27 N5 C26 108.2(3) . . ?
C25 N5 Fe2 109.0(2) . . ?
C27 N5 Fe2 109.6(2) . . ?
C26 N5 Fe2 111.0(2) . . ?
C29 N6 C28 109.1(3) . . ?
C29 N6 C30 108.3(3) . . ?
C28 N6 C30 106.9(3) . . ?
C29 N6 Fe2 114.8(2) . . ?
C28 N6 Fe2 105.2(2) . . ?
C30 N6 Fe2 112.2(2) . . ?
C39 O1 Fe1 133.6(2) . . ?
C39 O2 Fe2 133.0(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 S1 120.8(3) . . ?
C6 C1 S1 120.7(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C30 120.7(3) . . ?
C3 C2 C30 119.7(3) . . ?
C4 C3 C2 123.8(3) . . ?
C3 C4 C5 115.5(3) . . ?
C3 C4 C31 124.6(3) . . ?
C5 C4 C31 119.8(3) . . ?
C6 C5 C4 123.5(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 119.1(3) . . ?
C1 C6 C7 120.8(3) . . ?
N1 C7 C6 116.8(3) . . ?
N1 C9 C10 110.6(3) . . ?
N2 C10 C9 112.6(3) . . ?
N2 C12 C13 113.6(3) . . ?
N3 C13 C12 111.9(3) . . ?
N3 C15 C16 115.6(3) . . ?
C21 C16 C17 120.3(3) . . ?
C21 C16 C15 119.0(3) . . ?
C17 C16 C15 120.3(3) . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 S2 121.2(3) . . ?
C18 C17 S2 120.9(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 C22 119.7(3) . . ?
C17 C18 C22 120.5(3) . . ?
C18 C19 C20 123.7(3) . . ?
C21 C20 C19 115.7(3) . . ?
C21 C20 C35 123.3(4) . . ?
C19 C20 C35 121.0(3) . . ?
C16 C21 C20 122.9(4) . . ?
N4 C22 C18 116.6(3) . . ?
N4 C24 C25 110.8(3) . . ?
N5 C25 C24 113.4(3) . . ?
N5 C27 C28 113.3(3) . . ?
N6 C28 C27 111.6(3) . . ?
N6 C30 C2 116.2(3) . . ?
C34 C31 C32 109.0(3) . . ?
C34 C31 C33 109.1(4) . . ?
C32 C31 C33 107.5(3) . . ?
C34 C31 C4 109.4(3) . . ?
C32 C31 C4 112.3(3) . . ?
C33 C31 C4 109.5(3) . . ?
C37 C35 C20 113.3(3) . . ?
C37 C35 C36 108.1(4) . . ?
C20 C35 C36 109.1(3) . . ?
C37 C35 C38 109.4(4) . . ?
C20 C35 C38 109.2(3) . . ?
C36 C35 C38 107.5(4) . . ?
O1 C39 O2 126.7(3) . . ?
O1 C39 C40 115.5(4) . . ?
O2 C39 C40 117.8(4) . . ?
C301 B C201 112.5(3) . . ?
C301 B C401 112.6(3) . . ?
C201 B C401 104.5(3) . . ?
C301 B C101 103.2(3) . . ?
C201 B C101 111.9(3) . . ?
C401 B C101 112.4(3) . . ?
C106 C101 C102 114.0(4) . . ?
C106 C101 B 123.8(3) . . ?
C102 C101 B 121.8(3) . . ?
C103 C102 C101 123.6(4) . . ?
C104 C103 C102 120.4(4) . . ?
C103 C104 C105 119.2(4) . . ?
C104 C105 C106 120.0(4) . . ?
C105 C106 C101 122.8(4) . . ?
C206 C201 C202 114.2(4) . . ?
C206 C201 B 122.8(4) . . ?
C202 C201 B 122.7(3) . . ?
C203 C202 C201 123.5(4) . . ?
C204 C203 C202 120.0(4) . . ?
C205 C204 C203 119.1(4) . . ?
C204 C205 C206 119.9(4) . . ?
C201 C206 C205 123.4(4) . . ?
C302 C301 C306 114.5(4) . . ?
C302 C301 B 123.1(4) . . ?
C306 C301 B 122.1(4) . . ?
C303 C302 C301 123.6(5) . . ?
C304 C303 C302 120.1(5) . . ?
C303 C304 C305 119.6(5) . . ?
C304 C305 C306 119.3(5) . . ?
C305 C306 C301 122.8(5) . . ?
C402 C401 C406 115.3(3) . . ?
C402 C401 B 122.5(4) . . ?
C406 C401 B 122.1(3) . . ?
C403 C402 C401 123.5(5) . . ?
C402 C403 C404 119.2(5) . . ?
C405 C404 C403 119.5(5) . . ?
C404 C405 C406 120.8(5) . . ?
C401 C406 C405 121.7(4) . . ?
N7 C41 C42 175.2 . . ?
N8 C43 C44 174.6 . . ?
C45 O3 C46 51.9(5) . . ?
O3 C45 C46 79.9(8) . . ?
C45 C46 O3 48.2(5) . . ?
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 O1 2.029(2) . ?
Fe1 N2 2.256(3) . ?
Fe1 N3 2.311(3) . ?
Fe1 N1 2.406(3) . ?
Fe1 S2 2.5122(12) . ?
Fe1 S1 2.5256(12) . ?
Fe2 O2 2.021(2) . ?
Fe2 N5 2.248(3) . ?
Fe2 N6 2.366(3) . ?
Fe2 N4 2.377(3) . ?
Fe2 S2 2.4992(15) . ?
Fe2 S1 2.5461(15) . ?
S1 C1 1.767(3) . ?
S2 C17 1.760(4) . ?
N1 C8 1.484(4) . ?
N1 C7 1.486(4) . ?
N1 C9 1.492(4) . ?
N2 C12 1.483(5) . ?
N2 C11 1.483(5) . ?
N2 C10 1.484(4) . ?
N3 C13 1.484(4) . ?
N3 C14 1.488(4) . ?
N3 C15 1.496(4) . ?
N4 C24 1.478(5) . ?
N4 C22 1.483(4) . ?
N4 C23 1.483(5) . ?
N5 C25 1.474(5) . ?
N5 C27 1.484(5) . ?
N5 C26 1.486(5) . ?
N6 C29 1.480(5) . ?
N6 C28 1.480(5) . ?
N6 C30 1.486(4) . ?
O1 C39 1.247(4) . ?
O2 C39 1.251(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.410(5) . ?
C2 C3 1.400(4) . ?
C2 C30 1.503(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.387(5) . ?
C4 C31 1.526(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.501(5) . ?
C9 C10 1.498(5) . ?
C12 C13 1.511(5) . ?
C15 C16 1.501(5) . ?
C16 C21 1.391(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.417(5) . ?
C18 C19 1.384(5) . ?
C18 C22 1.495(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.392(5) . ?
C20 C35 1.527(5) . ?
C24 C25 1.518(6) . ?
C27 C28 1.504(6) . ?
C31 C34 1.507(5) . ?
C31 C32 1.517(5) . ?
C31 C33 1.526(5) . ?
C35 C37 1.518(6) . ?
C35 C36 1.539(5) . ?
C35 C38 1.543(6) . ?
C39 C40 1.517(5) . ?
B C301 1.631(6) . ?
B C201 1.634(6) . ?
B C401 1.634(6) . ?
B C101 1.651(5) . ?
C101 C106 1.400(5) . ?
C101 C102 1.403(5) . ?
C102 C103 1.371(5) . ?
C103 C104 1.365(6) . ?
C104 C105 1.372(6) . ?
C105 C106 1.395(5) . ?
C201 C206 1.385(5) . ?
C201 C202 1.399(5) . ?
C202 C203 1.384(5) . ?
C203 C204 1.373(6) . ?
C204 C205 1.370(6) . ?
C205 C206 1.397(6) . ?
C301 C302 1.381(5) . ?
C301 C306 1.403(5) . ?
C302 C303 1.381(6) . ?
C303 C304 1.359(7) . ?
C304 C305 1.378(7) . ?
C305 C306 1.392(6) . ?
C401 C402 1.397(5) . ?
C401 C406 1.397(4) . ?
C402 C403 1.386(6) . ?
C403 C404 1.388(7) . ?
C404 C405 1.357(7) . ?
C405 C406 1.406(6) . ?
N7 C41 1.0238 . ?
C41 C42 1.4049 . ?
N8 C43 1.0707 . ?
C43 C44 1.4729 . ?
O3 C45 1.166(10) . ?
O3 C46 1.541(14) . ?
C45 C46 1.2310 . ?
