#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327539.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_4327539
loop_
_publ_author_name
'Jide Xu'
'Brendon O'Sulliva'
'Kenneth N. Raymond'
_publ_contact_author
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_phone       510-642-7219
_publ_section_title
;
 Hexadentate Hydroxypyridonate Iron Chelators Based on TREN-Me-3,2-HOPO:
 Variation of Cap Size1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6731
_journal_page_last               6742
_journal_paper_doi               10.1021/ic025610+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
;
Fe (C29 H34 N7 O0), (C H4 O)3.5 
;
_chemical_formula_sum            'C32.5 H51 Fe N7 O12.5'
_chemical_formula_weight         749.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.15
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5294(3)
_cell_length_b                   19.7831(4)
_cell_length_c                   27.2439(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      3.00
_cell_volume                     7154.3(2)
_computing_cell_refinement
; 
SMART (Siemens, 1995) SAINT (Siemens, 1995) 
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
; 
SAINT (Siemens, 1995) XPREP (Siemens, 1995) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       '3 circle diffractometer'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_detector       'CCD 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13870
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red_black
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       cube
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+29.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4231
_reflns_number_total             4866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256102B-2_s1_2.cif
_cod_data_source_block           FeTR332-Me-3,2-HOPO
_cod_original_formula_sum        'C32.50 H51 Fe N7 O12.50'
_cod_database_code               4327539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.98648(5) 0.21378(3) 0.42319(3) 0.0464(2) Uani 1 1 d . . .
O1 O 1.1406(2) 0.20935(17) 0.44013(13) 0.0516(9) Uani 1 1 d . . .
O2 O 1.0097(2) 0.12181(16) 0.39854(13) 0.0509(8) Uani 1 1 d . . .
O3 O 1.1111(3) -0.05644(19) 0.33729(16) 0.0743(11) Uani 1 1 d . . .
O4 O 1.0012(2) 0.31593(17) 0.43426(14) 0.0521(9) Uani 1 1 d . . .
O5 O 0.9519(3) 0.2452(2) 0.35305(14) 0.0596(9) Uani 1 1 d . . .
O6 O 0.8454(5) 0.3494(5) 0.2170(2) 0.162(3) Uani 1 1 d . . .
O7 O 0.9855(2) 0.20174(17) 0.49742(13) 0.0510(8) Uani 1 1 d . . .
O8 O 0.8408(2) 0.19509(17) 0.42098(14) 0.0541(9) Uani 1 1 d . . .
O9 O 0.5594(3) 0.1166(2) 0.43799(19) 0.0840(14) Uani 1 1 d . . .
N1 N 1.2740(3) 0.1412(2) 0.43434(15) 0.0488(10) Uani 1 1 d . . .
N2 N 0.9785(4) 0.0109(3) 0.3401(2) 0.0759(15) Uani 1 1 d . . .
H2A H 0.9588 0.0471 0.3529 0.091 Uiso 1 1 calc R . .
N3 N 0.9840(3) 0.4166(3) 0.3928(2) 0.0729(15) Uani 1 1 d . . .
N4 N 0.8777(6) 0.2448(6) 0.2538(3) 0.122(3) Uani 1 1 d . . .
H4A H 0.8968 0.2244 0.2819 0.146 Uiso 1 1 calc R . .
N5 N 0.8838(3) 0.1727(2) 0.55189(18) 0.0618(12) Uani 1 1 d . . .
N6 N 0.6468(4) 0.1654(3) 0.3861(3) 0.100(2) Uani 1 1 d . . .
H6A H 0.6996 0.1889 0.3844 0.120 Uiso 1 1 calc R . .
C1 C 1.3439(4) 0.1939(3) 0.4579(2) 0.0649(16) Uani 1 1 d . . .
H1A H 1.3062 0.2318 0.4665 0.097 Uiso 1 1 calc R . .
H1B H 1.3854 0.2082 0.4349 0.097 Uiso 1 1 calc R . .
H1C H 1.3857 0.1762 0.4876 0.097 Uiso 1 1 calc R . .
C2 C 1.1740(3) 0.1537(2) 0.42680(17) 0.0419(11) Uani 1 1 d . . .
C3 C 1.1042(3) 0.1039(2) 0.40223(17) 0.0413(11) Uani 1 1 d . . .
C4 C 1.1403(4) 0.0454(2) 0.38381(18) 0.0449(11) Uani 1 1 d . . .
C5 C 1.2456(4) 0.0352(3) 0.3936(2) 0.0560(13) Uani 1 1 d . . .
H5A H 1.2713 -0.0045 0.3829 0.067 Uiso 1 1 calc R . .
C6 C 1.3097(4) 0.0815(3) 0.4182(2) 0.0564(14) Uani 1 1 d . . .
H6B H 1.3786 0.0732 0.4243 0.068 Uiso 1 1 calc R . .
C7 C 1.0755(4) -0.0054(3) 0.3522(2) 0.0571(13) Uani 1 1 d . . .
C8 C 0.9034(5) -0.0289(4) 0.3064(4) 0.114(3) Uani 1 1 d . A .
H8A H 0.8913 -0.0711 0.3223 0.137 Uiso 1 1 calc R . .
H8B H 0.9278 -0.0393 0.2760 0.137 Uiso 1 1 calc R . .
C9 C 0.8095(7) 0.0098(5) 0.2941(4) 0.149(4) Uani 1 1 d . . .
C11 C 1.0227(5) 0.4521(3) 0.4403(3) 0.097(2) Uani 1 1 d . . .
H11A H 1.0227 0.5000 0.4344 0.146 Uiso 1 1 calc R . .
H11B H 1.0902 0.4373 0.4535 0.146 Uiso 1 1 calc R . .
H11C H 0.9804 0.4422 0.4639 0.146 Uiso 1 1 calc R . .
C12 C 0.9786(3) 0.3485(3) 0.3932(2) 0.0530(13) Uani 1 1 d . . .
C13 C 0.9481(4) 0.3111(3) 0.3476(2) 0.0631(15) Uani 1 1 d . . .
C14 C 0.9170(4) 0.3470(5) 0.3036(3) 0.088(2) Uani 1 1 d . . .
C15 C 0.9247(6) 0.4203(6) 0.3072(4) 0.116(4) Uani 1 1 d . . .
H15A H 0.9059 0.4459 0.2782 0.139 Uiso 1 1 calc R . .
C16 C 0.9579(6) 0.4521(5) 0.3503(4) 0.101(3) Uani 1 1 d . . .
H16A H 0.9629 0.4989 0.3510 0.121 Uiso 1 1 calc R . .
C17 C 0.8781(7) 0.3098(8) 0.2547(3) 0.128(4) Uani 1 1 d . . .
C18 C 0.8481(7) 0.2029(7) 0.2099(3) 0.148(5) Uani 1 1 d . A .
H18A H 0.9053 0.1748 0.2066 0.178 Uiso 1 1 calc R . .
H18B H 0.8349 0.2324 0.1809 0.178 Uiso 1 1 calc R . .
C19 C 0.7593(10) 0.1580(6) 0.2078(4) 0.136(4) Uani 1 1 d . . .
C21 C 0.9706(5) 0.1795(4) 0.5937(2) 0.0811(19) Uani 1 1 d . . .
H21A H 1.0288 0.1933 0.5809 0.122 Uiso 1 1 calc R . .
H21B H 0.9836 0.1369 0.6105 0.122 Uiso 1 1 calc R . .
H21C H 0.9557 0.2129 0.6168 0.122 Uiso 1 1 calc R . .
C22 C 0.8988(3) 0.1856(3) 0.5054(2) 0.0517(13) Uani 1 1 d . . .
C23 C 0.8173(3) 0.1800(2) 0.4641(2) 0.0514(13) Uani 1 1 d . . .
C24 C 0.7233(4) 0.1591(2) 0.4724(3) 0.0611(15) Uani 1 1 d . . .
C25 C 0.7128(4) 0.1470(3) 0.5214(3) 0.0722(18) Uani 1 1 d . . .
H25A H 0.6502 0.1341 0.5276 0.087 Uiso 1 1 calc R . .
C26 C 0.7899(4) 0.1534(3) 0.5596(3) 0.0743(18) Uani 1 1 d . . .
H26A H 0.7805 0.1447 0.5920 0.089 Uiso 1 1 calc R . .
C27 C 0.6355(4) 0.1450(3) 0.4297(3) 0.0709(18) Uani 1 1 d . . .
C28 C 0.5764(5) 0.1515(5) 0.3394(4) 0.119(3) Uani 1 1 d . A .
H28A H 0.5569 0.1936 0.3220 0.143 Uiso 1 1 calc R . .
H28B H 0.5162 0.1304 0.3467 0.143 Uiso 1 1 calc R . .
C29 C 0.6228(6) 0.1063(7) 0.3068(4) 0.148(4) Uani 1 1 d . . .
N7 N 0.7808(11) 0.0789(7) 0.2824(6) 0.097(5) Uiso 0.489(17) 1 d P A 1
C20 C 0.7467(13) 0.0852(10) 0.2304(6) 0.095(6) Uiso 0.489(17) 1 d P A 1
C10 C 0.7317(13) 0.1251(10) 0.3125(7) 0.097(6) Uiso 0.489(17) 1 d P A 1
N7B N 0.7352(11) 0.1304(9) 0.2485(6) 0.111(6) Uiso 0.511(17) 1 d P A 2
C10B C 0.8291(17) 0.0776(10) 0.2609(8) 0.117(6) Uiso 0.511(17) 1 d P A 2
C20B C 0.7087(15) 0.1596(11) 0.2877(9) 0.122(7) Uiso 0.511(17) 1 d P A 2
O1S1 O 0.7529(8) 0.3551(6) 0.0969(4) 0.101(3) Uiso 0.50 1 d P . .
C1S1 C 0.7034(11) 0.3462(9) 0.1341(6) 0.078(4) Uiso 0.50 1 d P B .
C1S2 C 0.7095(14) 0.3139(10) 0.1288(7) 0.098(5) Uiso 0.50 1 d P B 1
O1S2 O 0.7932(19) 0.4036(13) 0.1234(9) 0.237(9) Uiso 0.50 1 d P B 1
O2S O 0.9293(16) 0.0081(11) 0.4879(8) 0.143(5) Uiso 0.50 1 d P . .
C2S C 0.814(4) -0.010(2) 0.436(2) 0.28(2) Uiso 0.50 1 d P C .
O2S1 O 0.8376(16) 0.0010(10) 0.4839(8) 0.176(6) Uiso 0.50 1 d P C 1
C2S1 C 0.926(4) 0.023(2) 0.517(2) 0.24(2) Uiso 0.50 1 d P C 1
O2S2 O 0.915(2) -0.0408(15) 0.4655(10) 0.232(10) Uiso 0.50 1 d P C 2
C2S2 C 0.995(2) -0.0131(12) 0.4860(8) 0.118(7) Uiso 0.50 1 d P . 2
O3S1 O 1.0956(10) -0.2030(6) 0.2363(5) 0.118(4) Uiso 0.50 1 d P . .
C3S1 C 1.1489(16) -0.1830(10) 0.2753(8) 0.116(6) Uiso 0.50 1 d P D .
O3S2 O 1.0833(14) -0.1794(9) 0.2865(6) 0.165(6) Uiso 0.50 1 d P D 1
C3S2 C 1.0000 -0.168(2) 0.2500 0.169(13) Uiso 0.50 2 d SP . 1
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'
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
O5 Fe1 O2 89.11(15) . .
O5 Fe1 O8 88.94(15) . .
O2 Fe1 O8 92.29(13) . .
O5 Fe1 O7 161.71(14) . .
O2 Fe1 O7 105.09(14) . .
O8 Fe1 O7 79.19(14) . .
O5 Fe1 O4 80.21(16) . .
O2 Fe1 O4 159.58(14) . .
O8 Fe1 O4 104.76(13) . .
O7 Fe1 O4 89.33(14) . .
O5 Fe1 O1 105.74(14) . .
O2 Fe1 O1 79.42(12) . .
O8 Fe1 O1 162.87(15) . .
O7 Fe1 O1 88.46(13) . .
O4 Fe1 O1 86.75(13) . .
C2 O1 Fe1 112.1(3) . .
C3 O2 Fe1 115.9(3) . .
C12 O4 Fe1 111.7(3) . .
C13 O5 Fe1 114.7(3) . .
C22 O7 Fe1 112.4(3) . .
C23 O8 Fe1 115.2(3) . .
C2 N1 C6 120.7(4) . .
C2 N1 C1 118.6(4) . .
C6 N1 C1 120.7(4) . .
C7 N2 C8 124.0(5) . .
C16 N3 C12 121.5(7) . .
C16 N3 C11 119.8(7) . .
C12 N3 C11 118.6(6) . .
C17 N4 C18 126.0(10) . .
C22 N5 C26 120.5(5) . .
C22 N5 C21 117.8(4) . .
C26 N5 C21 121.7(5) . .
C27 N6 C28 124.7(6) . .
O1 C2 N1 121.1(4) . .
O1 C2 C3 119.3(4) . .
N1 C2 C3 119.6(4) . .
O2 C3 C4 127.1(4) . .
O2 C3 C2 113.2(4) . .
C4 C3 C2 119.6(4) . .
C3 C4 C5 117.6(4) . .
C3 C4 C7 124.2(4) . .
C5 C4 C7 118.1(4) . .
C6 C5 C4 121.7(5) . .
C5 C6 N1 120.6(4) . .
O3 C7 N2 123.5(5) . .
O3 C7 C4 121.5(5) . .
N2 C7 C4 114.9(5) . .
N2 C8 C9 109.2(6) . .
N7 C9 C8 137.0(10) . .
N7 C9 C10B 35.0(8) . .
C8 C9 C10B 108.8(11) . .
O4 C12 N3 120.4(5) . .
O4 C12 C13 118.6(5) . .
N3 C12 C13 121.0(6) . .
O5 C13 C14 127.2(6) . .
O5 C13 C12 114.6(5) . .
C14 C13 C12 118.2(7) . .
C13 C14 C15 116.5(8) . .
C13 C14 C17 120.3(9) . .
C15 C14 C17 123.2(9) . .
C16 C15 C14 122.4(8) . .
C15 C16 N3 120.2(8) . .
N4 C17 O6 126.0(12) . .
N4 C17 C14 119.9(9) . .
O6 C17 C14 114.0(13) . .
N4 C18 C19 117.8(8) . .
N7B C19 C18 122.6(11) . .
N7B C19 C20 40.8(8) . .
C18 C19 C20 132.3(12) . .
O7 C22 N5 121.2(5) . .
O7 C22 C23 119.1(5) . .
N5 C22 C23 119.7(4) . .
O8 C23 C24 126.8(5) . .
O8 C23 C22 114.0(4) . .
C24 C23 C22 119.2(5) . .
C25 C24 C23 118.2(5) . .
C25 C24 C27 119.6(5) . .
C23 C24 C27 122.1(6) . .
C26 C25 C24 121.7(5) . .
C25 C26 N5 120.8(6) . .
O9 C27 N6 124.2(6) . .
O9 C27 C24 120.1(7) . .
N6 C27 C24 115.7(5) . .
N6 C28 C29 110.8(7) . .
C28 C29 C10 108.0(10) . .
C28 C29 C20B 101.5(11) . .
C10 C29 C20B 34.0(8) . .
C10 N7 C9 126.9(14) . .
C10 N7 C20 114.2(15) . .
C9 N7 C20 109.2(14) . .
N7 C20 C19 115.6(14) . .
N7 C10 C29 109.2(13) . .
C19 N7B C20B 129.9(17) . .
C19 N7B C10B 97.4(15) . .
C20B N7B C10B 115.8(17) . .
N7B C10B C9 115.4(16) . .
N7B C20B C29 106.3(15) . .
O1S2 O1S1 C1S1 83.6(15) . .
O1S2 O1S1 C1S2 105.9(16) . .
C1S1 O1S1 C1S2 28.0(9) . .
C1S2 C1S1 O1S1 82(2) . .
C1S2 C1S1 O1S2 118(3) . .
O1S1 C1S1 O1S2 46.5(10) . .
C1S1 C1S2 O1S1 70(2) . .
O1S1 O1S2 C1S1 49.9(12) . .
C2S1 O2S C2S2 114(5) . .
C2S1 O2S C2S2 66(4) . 5_756
C2S2 O2S C2S2 50(3) . 5_756
C2S1 O2S O2S2 139(4) . .
C2S2 O2S O2S2 71(2) . .
C2S2 O2S O2S2 117(3) 5_756 .
C2S1 O2S O2S1 83(5) . .
C2S2 O2S O2S1 147(3) . .
C2S2 O2S O2S1 147(3) 5_756 .
O2S2 O2S O2S1 78(2) . .
C2S1 O2S C2S 125(5) . .
C2S2 O2S C2S 119(3) . .
C2S2 O2S C2S 169(3) 5_756 .
O2S2 O2S C2S 54(2) . .
O2S1 O2S C2S 42.3(17) . .
O2S1 C2S O2S2 62(3) . .
O2S1 C2S O2S 39.1(18) . .
O2S2 C2S O2S 36.3(16) . .
O2S O2S1 C2S 99(3) . .
O2S O2S1 C2S1 37(2) . .
C2S O2S1 C2S1 135(4) . .
O2S C2S1 O2S1 59(4) . .
O2S O2S2 C2S2 49.0(18) . .
O2S O2S2 C2S 89(3) . .
C2S2 O2S2 C2S 131(3) . .
C2S2 C2S2 O2S 73(4) 5_756 .
C2S2 C2S2 O2S 57(3) 5_756 5_756
O2S C2S2 O2S 130(3) . 5_756
C2S2 C2S2 O2S2 127(5) 5_756 .
O2S C2S2 O2S2 60(2) . .
O2S C2S2 O2S2 157(3) 5_756 .
C3S1 O3S1 O3S2 41.8(11) . .
C3S1 O3S1 C3S2 91.4(14) . .
O3S2 O3S1 C3S2 53.1(8) . .
O3S2 C3S1 O3S1 83(2) . .
O3S2 C3S1 C3S2 37.3(14) . .
O3S1 C3S1 C3S2 51.2(11) . .
C3S1 O3S2 C3S2 117(2) . .
C3S1 O3S2 O3S1 55.2(15) . .
C3S2 O3S2 O3S1 67.0(12) . .
O3S2 C3S2 O3S2 160(4) . 2_755
O3S2 C3S2 O3S1 110.5(17) . 2_755
O3S2 C3S2 O3S1 59.9(10) 2_755 2_755
O3S2 C3S2 O3S1 59.9(10) . .
O3S2 C3S2 O3S1 110.5(17) 2_755 .
O3S1 C3S2 O3S1 127(3) 2_755 .
O3S2 C3S2 C3S1 26.1(9) . .
O3S2 C3S2 C3S1 147.8(18) 2_755 .
O3S1 C3S2 C3S1 131.4(18) 2_755 .
O3S1 C3S2 C3S1 37.4(6) . .
O3S2 C3S2 C3S1 147.8(18) . 2_755
O3S2 C3S2 C3S1 26.1(9) 2_755 2_755
O3S1 C3S2 C3S1 37.4(6) 2_755 2_755
O3S1 C3S2 C3S1 131.4(18) . 2_755
C3S1 C3S2 C3S1 163(2) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 1.978(4) .
Fe1 O2 1.985(3) .
Fe1 O8 1.994(3) .
Fe1 O7 2.039(4) .
Fe1 O4 2.047(3) .
Fe1 O1 2.048(3) .
O1 C2 1.270(5) .
O2 C3 1.312(5) .
O3 C7 1.221(6) .
O4 C12 1.277(6) .
O5 C13 1.313(7) .
O6 C17 1.301(12) .
O7 C22 1.274(6) .
O8 C23 1.310(6) .
O9 C27 1.232(7) .
N1 C2 1.351(6) .
N1 C6 1.380(6) .
N1 C1 1.469(6) .
N2 C7 1.329(7) .
N2 C8 1.462(7) .
N3 C16 1.341(10) .
N3 C12 1.350(7) .
N3 C11 1.476(9) .
N4 C17 1.285(14) .
N4 C18 1.447(11) .
N5 C22 1.347(7) .
N5 C26 1.382(7) .
N5 C21 1.475(7) .
N6 C27 1.293(9) .
N6 C28 1.461(10) .
C2 C3 1.437(6) .
C3 C4 1.387(7) .
C4 C5 1.412(7) .
C4 C7 1.494(7) .
C5 C6 1.347(7) .
C8 C9 1.465(12) .
C9 N7 1.439(16) .
C9 C10B 1.67(2) .
C12 C13 1.435(8) .
C13 C14 1.385(9) .
C14 C15 1.457(13) .
C14 C17 1.524(14) .
C15 C16 1.332(13) .
C18 C19 1.486(13) .
C19 N7B 1.334(16) .
C19 C20 1.59(2) .
C22 C23 1.418(7) .
C23 C24 1.397(7) .
C24 C25 1.389(9) .
C24 C27 1.519(8) .
C25 C26 1.331(9) .
C28 C29 1.481(14) .
C29 C10 1.499(19) .
C29 C20B 1.72(2) .
N7 C10 1.47(2) .
N7 C20 1.41(2) .
N7B C20B 1.32(2) .
N7B C10B 1.63(3) .
O1S1 O1S2 1.26(2) .
O1S1 C1S1 1.330(18) .
O1S1 C1S2 1.40(2) .
C1S1 C1S2 0.66(2) .
C1S1 O1S2 1.73(3) .
O2S C2S1 0.87(5) .
O2S C2S2 0.99(3) .
O2S C2S2 1.13(3) 5_756
O2S O2S2 1.14(3) .
O2S O2S1 1.23(2) .
O2S C2S 1.93(6) .
C2S O2S1 1.31(5) .
C2S O2S2 1.57(5) .
O2S1 C2S1 1.42(6) .
O2S2 C2S2 1.25(3) .
C2S2 C2S2 0.91(4) 5_756
C2S2 O2S 1.13(3) 5_756
O3S1 C3S1 1.23(2) .
O3S1 O3S2 1.48(2) .
O3S1 C3S2 1.58(2) .
C3S1 O3S2 1.00(2) .
C3S1 C3S2 2.02(2) .
O3S2 C3S2 1.371(18) .
C3S2 O3S2 1.371(18) 2_755
C3S2 O3S1 1.58(2) 2_755
C3S2 C3S1 2.02(2) 2_755
