#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327541.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_4327541
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_structural
;
(Fe C27 H30 N7 O9), (C H Cl2)0.5, (C4 H10 O)0.375
;
_chemical_formula_sum            'C29 H34.25 Cl Fe N7 O9.375'
_chemical_formula_weight         722.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.478(3)
_cell_length_b                   12.3531(13)
_cell_length_c                   27.360(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      3
_cell_volume                     6918.5(15)
_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      157(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24558
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red_black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         9508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0653
_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)+(0.0293P)²+12.0630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                7334
_reflns_number_total             9711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256102B-2_s1_4.cif
_cod_data_source_block           FeTREN-Me-3,2-HOPO
_cod_original_cell_volume        6918.6(15)
_cod_database_code               4327541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe -0.00241(3) 0.72347(6) 0.11955(2) 0.03738(19) Uani 1 1 d .
N100 N 0.2506(2) 0.8182(4) 0.12085(16) 0.0537(11) Uani 1 1 d .
O1A1 O -0.05454(16) 0.6888(3) 0.05688(12) 0.0482(9) Uani 1 1 d .
O1A2 O 0.06644(15) 0.6530(3) 0.08145(11) 0.0463(8) Uani 1 1 d .
O1A3 O 0.2045(2) 0.5991(4) -0.02707(16) 0.0867(14) Uani 1 1 d .
N1A1 N -0.0388(2) 0.6413(4) -0.02278(16) 0.0588(12) Uani 1 1 d .
N1A2 N 0.1899(2) 0.6505(4) 0.05060(18) 0.0670(14) Uani 1 1 d .
H1AA H 0.1615 0.6655 0.0722 0.080 Uiso 1 1 calc R
C1A1 C -0.1088(3) 0.6532(6) -0.0346(2) 0.0796(19) Uani 1 1 d .
H1AB H -0.1227 0.7249 -0.0262 0.119 Uiso 1 1 calc R
H1AC H -0.1330 0.6011 -0.0164 0.119 Uiso 1 1 calc R
H1AD H -0.1165 0.6413 -0.0690 0.119 Uiso 1 1 calc R
C1A2 C -0.0162(3) 0.6584(4) 0.02345(19) 0.0485(13) Uani 1 1 d .
C1A3 C 0.0519(2) 0.6430(4) 0.03480(18) 0.0450(12) Uani 1 1 d .
C1A4 C 0.0954(3) 0.6225(4) -0.00188(19) 0.0526(14) Uani 1 1 d .
C1A5 C 0.0691(3) 0.6047(5) -0.0492(2) 0.0714(18) Uani 1 1 d .
H1AE H 0.0969 0.5879 -0.0745 0.086 Uiso 1 1 calc R
C1A6 C 0.0044(4) 0.6116(5) -0.0587(2) 0.0716(19) Uani 1 1 d .
H1AF H -0.0118 0.5961 -0.0900 0.086 Uiso 1 1 calc R
C1A7 C 0.1683(3) 0.6218(5) 0.0067(2) 0.0613(16) Uani 1 1 d .
C1A8 C 0.2591(3) 0.6586(6) 0.0651(3) 0.081(2) Uani 1 1 d .
H1AG H 0.2852 0.6312 0.0388 0.097 Uiso 1 1 calc R
H1AH H 0.2673 0.6131 0.0935 0.097 Uiso 1 1 calc R
C1A9 C 0.2801(3) 0.7693(6) 0.0768(3) 0.081(2) Uani 1 1 d .
H1AI H 0.2697 0.8151 0.0489 0.098 Uiso 1 1 calc R
H1AJ H 0.3272 0.7694 0.0816 0.098 Uiso 1 1 calc R
O1B1 O -0.03755(15) 0.5902(3) 0.15590(11) 0.0413(8) Uani 1 1 d .
O1B2 O 0.06045(14) 0.7169(3) 0.17675(11) 0.0415(8) Uani 1 1 d .
O1B3 O 0.21540(18) 0.6041(4) 0.26866(15) 0.0744(12) Uani 1 1 d .
N1B1 N -0.0001(2) 0.4594(3) 0.20907(15) 0.0462(10) Uani 1 1 d .
N1B2 N 0.18709(19) 0.7247(4) 0.21000(16) 0.0540(11) Uani 1 1 d .
H1BA H 0.1562 0.7462 0.1904 0.065 Uiso 1 1 calc R
C1B1 C -0.0587(3) 0.3950(4) 0.1973(2) 0.0599(15) Uani 1 1 d .
H1BB H -0.0969 0.4392 0.2007 0.090 Uiso 1 1 calc R
H1BC H -0.0607 0.3345 0.2192 0.090 Uiso 1 1 calc R
H1BD H -0.0569 0.3692 0.1643 0.090 Uiso 1 1 calc R
C1B2 C 0.0053(2) 0.5558(4) 0.18692(17) 0.0406(12) Uani 1 1 d .
C1B3 C 0.0620(2) 0.6222(4) 0.19884(16) 0.0377(11) Uani 1 1 d .
C1B4 C 0.1117(2) 0.5828(4) 0.22892(17) 0.0426(12) Uani 1 1 d .
C1B5 C 0.1025(3) 0.4788(5) 0.2499(2) 0.0578(15) Uani 1 1 d .
H1BE H 0.1346 0.4505 0.2710 0.069 Uiso 1 1 calc R
C1B6 C 0.0480(3) 0.4205(5) 0.2398(2) 0.0557(15) Uani 1 1 d .
H1BF H 0.0432 0.3527 0.2540 0.067 Uiso 1 1 calc R
C1B7 C 0.1758(2) 0.6392(5) 0.23791(19) 0.0520(14) Uani 1 1 d .
C1B8 C 0.2483(2) 0.7841(5) 0.2105(2) 0.0601(15) Uani 1 1 d .
H1BG H 0.2757 0.7583 0.2375 0.072 Uiso 1 1 calc R
H1BH H 0.2392 0.8600 0.2162 0.072 Uiso 1 1 calc R
C1B9 C 0.2849(3) 0.7743(6) 0.1650(2) 0.0727(17) Uani 1 1 d .
H1BI H 0.2944 0.6985 0.1595 0.087 Uiso 1 1 calc R
H1BJ H 0.3263 0.8118 0.1694 0.087 Uiso 1 1 calc R
O1C1 O -0.07034(14) 0.8280(3) 0.14534(12) 0.0420(8) Uani 1 1 d .
O1C2 O 0.03999(15) 0.8639(3) 0.10396(12) 0.0437(8) Uani 1 1 d .
O1C3 O 0.13461(19) 1.1636(3) 0.12450(18) 0.0835(14) Uani 1 1 d .
N1C1 N -0.07768(19) 1.0024(3) 0.17342(17) 0.0522(11) Uani 1 1 d .
N1C2 N 0.1484(2) 0.9900(4) 0.10327(17) 0.0601(12) Uani 1 1 d .
H1CA H 0.1301 0.9275 0.1010 0.072 Uiso 1 1 calc R
C1C1 C -0.1421(3) 0.9797(5) 0.1937(2) 0.0664(17) Uani 1 1 d .
H1CB H -0.1388 0.9189 0.2155 0.100 Uiso 1 1 calc R
H1CC H -0.1728 0.9637 0.1676 0.100 Uiso 1 1 calc R
H1CD H -0.1567 1.0419 0.2114 0.100 Uiso 1 1 calc R
C1C2 C -0.0471(2) 0.9239(4) 0.14904(18) 0.0437(12) Uani 1 1 d .
C1C3 C 0.0155(2) 0.9456(4) 0.12753(18) 0.0403(12) Uani 1 1 d .
C1C5 C 0.0105(3) 1.1238(5) 0.1611(3) 0.0696(18) Uani 1 1 d .
H1CE H 0.0290 1.1918 0.1659 0.084 Uiso 1 1 calc R
C1C4 C 0.0451(2) 1.0454(4) 0.1354(2) 0.0499(13) Uani 1 1 d .
C1C6 C -0.0486(3) 1.1037(4) 0.1788(3) 0.0719(18) Uani 1 1 d .
H1CF H -0.0706 1.1584 0.1949 0.086 Uiso 1 1 calc R
C1C7 C 0.1132(3) 1.0723(5) 0.1204(2) 0.0546(14) Uani 1 1 d .
C1C8 C 0.2154(3) 0.9996(5) 0.0884(3) 0.0715(18) Uani 1 1 d .
H1CG H 0.2279 1.0754 0.0891 0.086 Uiso 1 1 calc R
H1CH H 0.2186 0.9742 0.0550 0.086 Uiso 1 1 calc R
C1C9 C 0.2617(3) 0.9368(5) 0.1205(3) 0.080(2) Uani 1 1 d .
H1CI H 0.3058 0.9504 0.1099 0.096 Uiso 1 1 calc R
H1CJ H 0.2588 0.9637 0.1536 0.096 Uiso 1 1 calc R
Fe2 Fe 0.00763(3) 0.22050(5) 0.37392(2) 0.03445(18) Uani 1 1 d .
N200 N -0.25174(18) 0.1327(4) 0.35810(15) 0.0476(11) Uani 1 1 d .
O2A1 O 0.05813(15) 0.1858(3) 0.43759(11) 0.0427(8) Uani 1 1 d .
O2A2 O -0.06079(15) 0.2528(3) 0.42206(11) 0.0429(8) Uani 1 1 d .
O2A3 O -0.2023(2) 0.1979(6) 0.52798(17) 0.130(2) Uani 1 1 d .
N2A1 N 0.0376(2) 0.1350(4) 0.51622(15) 0.0569(12) Uani 1 1 d .
N2A2 N -0.1869(2) 0.2318(4) 0.44898(16) 0.0613(13) Uani 1 1 d .
H2AA H -0.1582 0.2415 0.4270 0.074 Uiso 1 1 calc R
C2A1 C 0.1064(3) 0.1031(6) 0.5245(2) 0.079(2) Uani 1 1 d .
H2AB H 0.1197 0.0571 0.4984 0.119 Uiso 1 1 calc R
H2AC H 0.1109 0.0648 0.5550 0.119 Uiso 1 1 calc R
H2AD H 0.1334 0.1666 0.5257 0.119 Uiso 1 1 calc R
C2A2 C 0.0184(2) 0.1754(4) 0.47283(18) 0.0427(12) Uani 1 1 d .
C2A3 C -0.0483(2) 0.2090(4) 0.46502(17) 0.0425(12) Uani 1 1 d .
C2A4 C -0.0934(3) 0.1899(5) 0.50073(19) 0.0569(15) Uani 1 1 d .
C2A5 C -0.0698(3) 0.1454(6) 0.5452(2) 0.0722(18) Uani 1 1 d .
H2AE H -0.0986 0.1342 0.5703 0.087 Uiso 1 1 calc R
C2A6 C -0.0069(3) 0.1190(6) 0.5522(2) 0.0764(19) Uani 1 1 d .
H2AF H 0.0069 0.0892 0.5819 0.092 Uiso 1 1 calc R
C2A7 C -0.1658(3) 0.2077(5) 0.4932(2) 0.0671(17) Uani 1 1 d .
C2A8 C -0.2558(3) 0.2435(5) 0.4341(2) 0.0645(17) Uani 1 1 d .
H2AG H -0.2610 0.3076 0.4139 0.077 Uiso 1 1 calc R
H2AH H -0.2815 0.2538 0.4630 0.077 Uiso 1 1 calc R
C2A9 C -0.2815(3) 0.1465(5) 0.4062(2) 0.0600(15) Uani 1 1 d .
H2AI H -0.2733 0.0819 0.4255 0.072 Uiso 1 1 calc R
H2AJ H -0.3284 0.1538 0.4014 0.072 Uiso 1 1 calc R
O2B1 O 0.07065(14) 0.1469(3) 0.32757(11) 0.0411(8) Uani 1 1 d .
O2B2 O -0.03655(14) 0.0777(2) 0.36540(11) 0.0366(7) Uani 1 1 d .
O2B3 O -0.13534(17) -0.1881(3) 0.30257(15) 0.0641(11) Uani 1 1 d .
N2B1 N 0.07449(18) 0.0053(3) 0.27377(14) 0.0446(10) Uani 1 1 d .
N2B2 N -0.14721(19) -0.0392(3) 0.34886(15) 0.0478(11) Uani 1 1 d .
H2BA H -0.1283 0.0182 0.3600 0.057 Uiso 1 1 calc R
C2B1 C 0.1361(2) 0.0459(5) 0.2546(2) 0.0582(15) Uani 1 1 d .
H2BD H 0.1491 0.0010 0.2279 0.087 Uiso 1 1 calc R
H2BC H 0.1693 0.0443 0.2800 0.087 Uiso 1 1 calc R
H2BB H 0.1301 0.1189 0.2433 0.087 Uiso 1 1 calc R
C2B2 C 0.0459(2) 0.0596(4) 0.31021(16) 0.0369(11) Uani 1 1 d .
C2B3 C -0.0149(2) 0.0208(4) 0.32870(16) 0.0332(11) Uani 1 1 d .
C2B4 C -0.0458(2) -0.0671(4) 0.30730(16) 0.0355(11) Uani 1 1 d .
C2B5 C -0.0127(2) -0.1233(4) 0.27012(19) 0.0477(13) Uani 1 1 d .
H2BE H -0.0311 -0.1853 0.2563 0.057 Uiso 1 1 calc R
C2B6 C 0.0454(3) -0.0870(4) 0.25482(19) 0.0521(14) Uani 1 1 d .
H2BF H 0.0666 -0.1255 0.2307 0.063 Uiso 1 1 calc R
C2B7 C -0.1131(2) -0.1042(4) 0.31991(18) 0.0407(12) Uani 1 1 d .
C2B8 C -0.2140(2) -0.0591(4) 0.3627(2) 0.0520(14) Uani 1 1 d .
H2BG H -0.2163 -0.0564 0.3981 0.062 Uiso 1 1 calc R
H2BH H -0.2268 -0.1312 0.3522 0.062 Uiso 1 1 calc R
C2B9 C -0.2616(2) 0.0223(5) 0.3406(2) 0.0555(14) Uani 1 1 d .
H2BI H -0.2577 0.0216 0.3054 0.067 Uiso 1 1 calc R
H2BJ H -0.3057 -0.0001 0.3478 0.067 Uiso 1 1 calc R
O2C1 O 0.04281(15) 0.3748(3) 0.36706(12) 0.0425(8) Uani 1 1 d .
O2C2 O -0.05462(14) 0.2783(3) 0.32361(11) 0.0397(8) Uani 1 1 d .
O2C3 O -0.22063(18) 0.4594(3) 0.27830(16) 0.0757(12) Uani 1 1 d .
N2C1 N 0.0011(2) 0.5436(3) 0.34951(17) 0.0551(12) Uani 1 1 d .
N2C2 N -0.1809(2) 0.2915(4) 0.29228(16) 0.0553(12) Uani 1 1 d .
H2CA H -0.1469 0.2543 0.3007 0.066 Uiso 1 1 calc R
C2C1 C 0.0609(3) 0.5942(5) 0.3691(3) 0.0780(19) Uani 1 1 d .
H2CB H 0.0970 0.5741 0.3493 0.117 Uiso 1 1 calc R
H2CC H 0.0691 0.5701 0.4021 0.117 Uiso 1 1 calc R
H2CD H 0.0560 0.6714 0.3687 0.117 Uiso 1 1 calc R
C2C2 C -0.0025(3) 0.4347(4) 0.34866(18) 0.0443(12) Uani 1 1 d .
C2C3 C -0.0599(2) 0.3850(4) 0.32617(16) 0.0392(12) Uani 1 1 d .
C2C4 C -0.1122(2) 0.4461(4) 0.31054(18) 0.0482(13) Uani 1 1 d .
C2C5 C -0.1048(3) 0.5605(5) 0.3130(2) 0.0675(17) Uani 1 1 d .
H2CE H -0.1387 0.6047 0.3017 0.081 Uiso 1 1 calc R
C2C6 C -0.0503(3) 0.6053(5) 0.3313(2) 0.0682(17) Uani 1 1 d .
H2CF H -0.0466 0.6804 0.3317 0.082 Uiso 1 1 calc R
C2C7 C -0.1755(2) 0.3995(5) 0.29230(19) 0.0516(14) Uani 1 1 d .
C2C8 C -0.2404(2) 0.2326(5) 0.2791(2) 0.0606(15) Uani 1 1 d .
H2CG H -0.2288 0.1645 0.2638 0.073 Uiso 1 1 calc R
H2CH H -0.2657 0.2744 0.2553 0.073 Uiso 1 1 calc R
C2C9 C -0.2823(2) 0.2096(5) 0.3230(2) 0.0603(15) Uani 1 1 d .
H2CI H -0.2907 0.2772 0.3398 0.072 Uiso 1 1 calc R
H2CJ H -0.3240 0.1805 0.3116 0.072 Uiso 1 1 calc R
C1S1 C 0.7438(3) 0.6853(6) -0.1385(2) 0.081(2) Uani 1 1 d .
H1SA H 0.7428 0.6905 -0.1032 0.097 Uiso 1 1 calc R
H1SB H 0.7613 0.7525 -0.1509 0.097 Uiso 1 1 calc R
Cl1A Cl 0.66474(9) 0.66759(18) -0.16186(7) 0.0956(6) Uani 1 1 d .
Cl1B Cl 0.79510(11) 0.5780(2) -0.15460(9) 0.1193(8) Uani 1 1 d .
O2S1 O 0.8338(9) 0.0597(17) 0.0660(7) 0.207(7) Uiso 0.50 1 d P
C2S1 C 0.8999(7) -0.0503(12) 0.0228(5) 0.085(4) Uiso 0.50 1 d P
H2SA H 0.9367 -0.0667 0.0031 0.127 Uiso 0.50 1 calc PR
H2SB H 0.8606 -0.0757 0.0067 0.127 Uiso 0.50 1 calc PR
H2SC H 0.9052 -0.0853 0.0540 0.127 Uiso 0.50 1 calc PR
C2S2 C 0.8960(11) 0.0593(19) 0.0295(9) 0.159(8) Uiso 0.50 1 d P
H2SD H 0.8864 0.0975 -0.0009 0.191 Uiso 0.50 1 calc PR
H2SE H 0.9352 0.0888 0.0451 0.191 Uiso 0.50 1 calc PR
C2S3 C 0.7920(13) 0.165(2) 0.0935(11) 0.193(11) Uiso 0.50 1 d P
H2SF H 0.8164 0.1898 0.1222 0.232 Uiso 0.50 1 calc PR
H2SG H 0.7873 0.2251 0.0709 0.232 Uiso 0.50 1 calc PR
C2S4 C 0.7364(10) 0.1315(18) 0.1054(8) 0.145(7) Uiso 0.50 1 d P
H2SH H 0.7108 0.1914 0.1164 0.217 Uiso 0.50 1 calc PR
H2SI H 0.7413 0.0793 0.1313 0.217 Uiso 0.50 1 calc PR
H2SJ H 0.7148 0.0983 0.0776 0.217 Uiso 0.50 1 calc PR
O3S1 O 0.5000 0.0000 0.0000 0.220(11) Uiso 0.50 2 d SP
C3S1 C 0.5677(14) 0.048(2) 0.0142(11) 0.194(11) Uiso 0.50 1 d P
H3SA H 0.5681 0.1207 0.0005 0.232 Uiso 0.50 1 calc PR
H3SB H 0.5681 0.0571 0.0494 0.232 Uiso 0.50 1 calc PR
C3S2 C 0.6257(18) 0.004(3) 0.0037(15) 0.271(17) Uiso 0.50 1 d P
H3SC H 0.6601 0.0444 0.0199 0.407 Uiso 0.50 1 calc PR
H3SD H 0.6314 0.0065 -0.0310 0.407 Uiso 0.50 1 calc PR
H3SE H 0.6269 -0.0696 0.0146 0.407 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'
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'
Cl Cl 0.1484 0.1585 '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
O1A2 Fe1 O1C2 87.08(14) .
O1A2 Fe1 O1B2 86.67(13) .
O1C2 Fe1 O1B2 85.86(13) .
O1A2 Fe1 O1C1 164.67(14) .
O1C2 Fe1 O1C1 80.13(13) .
O1B2 Fe1 O1C1 100.67(13) .
O1A2 Fe1 O1A1 80.14(13) .
O1C2 Fe1 O1A1 102.93(13) .
O1B2 Fe1 O1A1 163.66(14) .
O1C1 Fe1 O1A1 94.46(13) .
O1A2 Fe1 O1B1 99.56(13) .
O1C2 Fe1 O1B1 163.38(13) .
O1B2 Fe1 O1B1 79.40(13) .
O1C1 Fe1 O1B1 95.03(13) .
O1A1 Fe1 O1B1 93.24(13) .
C1B9 N100 C1C9 107.3(5) .
C1B9 N100 C1A9 108.5(5) .
C1C9 N100 C1A9 109.2(5) .
C1A2 O1A1 Fe1 110.2(3) .
C1A3 O1A2 Fe1 114.2(3) .
C1A2 N1A1 C1A6 119.7(5) .
C1A2 N1A1 C1A1 119.8(5) .
C1A6 N1A1 C1A1 120.5(5) .
C1A7 N1A2 C1A8 124.4(5) .
O1A1 C1A2 N1A1 121.0(5) .
O1A1 C1A2 C1A3 119.8(4) .
N1A1 C1A2 C1A3 119.2(5) .
O1A2 C1A3 C1A4 126.3(5) .
O1A2 C1A3 C1A2 113.1(4) .
C1A4 C1A3 C1A2 120.6(5) .
C1A3 C1A4 C1A5 117.3(5) .
C1A3 C1A4 C1A7 122.9(5) .
C1A5 C1A4 C1A7 119.8(5) .
C1A6 C1A5 C1A4 121.2(6) .
C1A5 C1A6 N1A1 121.5(5) .
O1A3 C1A7 N1A2 123.5(6) .
O1A3 C1A7 C1A4 119.8(6) .
N1A2 C1A7 C1A4 116.6(5) .
N1A2 C1A8 C1A9 113.6(5) .
C1A8 C1A9 N100 115.5(6) .
C1B2 O1B1 Fe1 110.2(3) .
C1B3 O1B2 Fe1 113.7(3) .
C1B2 N1B1 C1B6 121.6(5) .
C1B2 N1B1 C1B1 117.3(4) .
C1B6 N1B1 C1B1 121.1(4) .
C1B7 N1B2 C1B8 124.2(4) .
O1B1 C1B2 N1B1 122.2(5) .
O1B1 C1B2 C1B3 119.4(4) .
N1B1 C1B2 C1B3 118.4(5) .
O1B2 C1B3 C1B4 126.5(4) .
O1B2 C1B3 C1B2 112.9(4) .
C1B4 C1B3 C1B2 120.5(4) .
C1B3 C1B4 C1B5 117.1(5) .
C1B3 C1B4 C1B7 124.1(5) .
C1B5 C1B4 C1B7 118.7(5) .
C1B6 C1B5 C1B4 121.2(5) .
C1B5 C1B6 N1B1 121.1(5) .
O1B3 C1B7 N1B2 123.5(5) .
O1B3 C1B7 C1B4 120.3(5) .
N1B2 C1B7 C1B4 116.2(4) .
N1B2 C1B8 C1B9 114.2(5) .
C1B8 C1B9 N100 114.7(5) .
C1C2 O1C1 Fe1 111.0(3) .
C1C3 O1C2 Fe1 113.1(3) .
C1C2 N1C1 C1C6 119.9(4) .
C1C2 N1C1 C1C1 119.0(4) .
C1C6 N1C1 C1C1 121.1(4) .
C1C7 N1C2 C1C8 124.1(5) .
O1C1 C1C2 N1C1 122.1(4) .
O1C1 C1C2 C1C3 118.0(4) .
N1C1 C1C2 C1C3 119.8(5) .
O1C2 C1C3 C1C4 126.3(4) .
O1C2 C1C3 C1C2 114.4(4) .
C1C4 C1C3 C1C2 119.2(5) .
C1C6 C1C5 C1C4 121.9(5) .
C1C3 C1C4 C1C5 117.9(5) .
C1C3 C1C4 C1C7 123.9(5) .
C1C5 C1C4 C1C7 118.1(5) .
C1C5 C1C6 N1C1 121.1(5) .
O1C3 C1C7 N1C2 122.8(5) .
O1C3 C1C7 C1C4 121.0(5) .
N1C2 C1C7 C1C4 116.2(5) .
N1C2 C1C8 C1C9 112.6(5) .
N100 C1C9 C1C8 115.0(5) .
O2C2 Fe2 O2A2 86.36(13) .
O2C2 Fe2 O2B2 87.50(13) .
O2A2 Fe2 O2B2 85.94(13) .
O2C2 Fe2 O2A1 165.08(13) .
O2A2 Fe2 O2A1 80.04(13) .
O2B2 Fe2 O2A1 97.54(13) .
O2C2 Fe2 O2B1 97.69(13) .
O2A2 Fe2 O2B1 165.16(13) .
O2B2 Fe2 O2B1 80.01(12) .
O2A1 Fe2 O2B1 97.01(13) .
O2C2 Fe2 O2C1 79.77(13) .
O2A2 Fe2 O2C1 97.48(13) .
O2B2 Fe2 O2C1 166.55(13) .
O2A1 Fe2 O2C1 95.86(13) .
O2B1 Fe2 O2C1 97.28(13) .
C2B9 N200 C2A9 110.1(4) .
C2B9 N200 C2C9 109.7(4) .
C2A9 N200 C2C9 109.1(4) .
C2A2 O2A1 Fe2 110.1(3) .
C2A3 O2A2 Fe2 112.7(3) .
C2A2 N2A1 C2A6 120.4(5) .
C2A2 N2A1 C2A1 119.5(5) .
C2A6 N2A1 C2A1 120.1(5) .
C2A7 N2A2 C2A8 124.7(5) .
O2A1 C2A2 N2A1 121.8(5) .
O2A1 C2A2 C2A3 118.6(4) .
N2A1 C2A2 C2A3 119.6(5) .
O2A2 C2A3 C2A4 125.7(5) .
O2A2 C2A3 C2A2 114.4(4) .
C2A4 C2A3 C2A2 119.8(5) .
C2A3 C2A4 C2A5 117.1(5) .
C2A3 C2A4 C2A7 123.6(5) .
C2A5 C2A4 C2A7 119.2(5) .
C2A6 C2A5 C2A4 121.7(5) .
C2A5 C2A6 N2A1 121.2(6) .
O2A3 C2A7 N2A2 123.1(6) .
O2A3 C2A7 C2A4 119.8(6) .
N2A2 C2A7 C2A4 117.2(5) .
N2A2 C2A8 C2A9 112.4(5) .
N200 C2A9 C2A8 113.4(4) .
C2B2 O2B1 Fe2 110.8(3) .
C2B3 O2B2 Fe2 113.7(3) .
C2B2 N2B1 C2B6 119.8(4) .
C2B2 N2B1 C2B1 119.3(4) .
C2B6 N2B1 C2B1 120.9(4) .
C2B7 N2B2 C2B8 124.4(4) .
O2B1 C2B2 N2B1 121.2(4) .
O2B1 C2B2 C2B3 119.3(4) .
N2B1 C2B2 C2B3 119.5(4) .
O2B2 C2B3 C2B4 125.9(4) .
O2B2 C2B3 C2B2 113.8(4) .
C2B4 C2B3 C2B2 120.3(4) .
C2B3 C2B4 C2B5 117.8(4) .
C2B3 C2B4 C2B7 123.8(4) .
C2B5 C2B4 C2B7 118.4(4) .
C2B6 C2B5 C2B4 120.2(5) .
C2B5 C2B6 N2B1 122.2(5) .
O2B3 C2B7 N2B2 122.9(5) .
O2B3 C2B7 C2B4 120.3(5) .
N2B2 C2B7 C2B4 116.8(4) .
N2B2 C2B8 C2B9 112.6(4) .
N200 C2B9 C2B8 114.1(4) .
C2C2 O2C1 Fe2 108.7(3) .
C2C3 O2C2 Fe2 111.9(3) .
C2C2 N2C1 C2C6 120.3(5) .
C2C2 N2C1 C2C1 118.5(5) .
C2C6 N2C1 C2C1 121.2(5) .
C2C7 N2C2 C2C8 124.6(5) .
O2C1 C2C2 N2C1 122.1(5) .
O2C1 C2C2 C2C3 119.5(4) .
N2C1 C2C2 C2C3 118.3(5) .
O2C2 C2C3 C2C4 126.6(5) .
O2C2 C2C3 C2C2 112.2(4) .
C2C4 C2C3 C2C2 121.2(5) .
C2C3 C2C4 C2C5 116.8(5) .
C2C3 C2C4 C2C7 123.8(5) .
C2C5 C2C4 C2C7 119.4(5) .
C2C6 C2C5 C2C4 121.3(5) .
C2C5 C2C6 N2C1 121.9(5) .
O2C3 C2C7 N2C2 122.3(5) .
O2C3 C2C7 C2C4 120.5(5) .
N2C2 C2C7 C2C4 117.2(4) .
N2C2 C2C8 C2C9 112.5(5) .
N200 C2C9 C2C8 113.3(4) .
Cl1A C1S1 Cl1B 111.8(3) .
C2S2 O2S1 C2S3 131.6(18) .
C2S1 C2S2 O2S1 97.6(17) .
C2S4 C2S3 O2S1 109(2) .
C3S1 O3S1 C3S1 180(3) 3_655
C3S2 C3S1 O3S1 125(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1A2 1.979(3) .
Fe1 O1C2 1.991(3) .
Fe1 O1B2 2.000(3) .
Fe1 O1C1 2.038(3) .
Fe1 O1A1 2.040(3) .
Fe1 O1B1 2.063(3) .
N100 C1B9 1.483(7) .
N100 C1C9 1.484(7) .
N100 C1A9 1.490(7) .
O1A1 C1A2 1.278(6) .
O1A2 C1A3 1.308(5) .
O1A3 C1A7 1.232(6) .
N1A1 C1A2 1.351(6) .
N1A1 C1A6 1.390(7) .
N1A1 C1A1 1.469(7) .
N1A2 C1A7 1.316(7) .
N1A2 C1A8 1.463(7) .
C1A2 C1A3 1.434(7) .
C1A3 C1A4 1.383(7) .
C1A4 C1A5 1.407(8) .
C1A4 C1A7 1.505(8) .
C1A5 C1A6 1.345(8) .
C1A8 C1A9 1.466(9) .
O1B1 C1B2 1.276(6) .
O1B2 C1B3 1.317(5) .
O1B3 C1B7 1.231(6) .
N1B1 C1B2 1.342(6) .
N1B1 C1B6 1.365(7) .
N1B1 C1B1 1.468(6) .
N1B2 C1B7 1.327(7) .
N1B2 C1B8 1.453(6) .
C1B2 C1B3 1.452(7) .
C1B3 C1B4 1.380(6) .
C1B4 C1B5 1.421(7) .
C1B4 C1B7 1.500(7) .
C1B5 C1B6 1.350(8) .
C1B8 C1B9 1.475(8) .
O1C1 C1C2 1.280(6) .
O1C2 C1C3 1.306(6) .
O1C3 C1C7 1.215(6) .
N1C1 C1C2 1.342(6) .
N1C1 C1C6 1.392(7) .
N1C1 C1C1 1.473(6) .
N1C2 C1C7 1.339(7) .
N1C2 C1C8 1.446(6) .
C1C2 C1C3 1.451(6) .
C1C3 C1C4 1.388(7) .
C1C5 C1C6 1.339(8) .
C1C5 C1C4 1.400(8) .
C1C4 C1C7 1.503(7) .
C1C8 C1C9 1.491(9) .
Fe2 O2C2 1.983(3) .
Fe2 O2A2 1.990(3) .
Fe2 O2B2 1.993(3) .
Fe2 O2A1 2.046(3) .
Fe2 O2B1 2.047(3) .
Fe2 O2C1 2.048(3) .
N200 C2B9 1.458(7) .
N200 C2A9 1.474(7) .
N200 C2C9 1.477(6) .
O2A1 C2A2 1.285(5) .
O2A2 C2A3 1.313(5) .
O2A3 C2A7 1.232(6) .
N2A1 C2A2 1.337(6) .
N2A1 C2A6 1.374(7) .
N2A1 C2A1 1.475(7) .
N2A2 C2A7 1.308(7) .
N2A2 C2A8 1.466(7) .
C2A2 C2A3 1.437(7) .
C2A3 C2A4 1.384(7) .
C2A4 C2A5 1.408(8) .
C2A4 C2A7 1.507(8) .
C2A5 C2A6 1.337(8) .
C2A8 C2A9 1.509(8) .
O2B1 C2B2 1.278(5) .
O2B2 C2B3 1.313(5) .
O2B3 C2B7 1.222(6) .
N2B1 C2B2 1.349(6) .
N2B1 C2B6 1.381(6) .
N2B1 C2B1 1.467(6) .
N2B2 C2B7 1.338(6) .
N2B2 C2B8 1.451(6) .
C2B2 C2B3 1.440(6) .
C2B3 C2B4 1.378(6) .
C2B4 C2B5 1.420(7) .
C2B4 C2B7 1.502(6) .
C2B5 C2B6 1.349(7) .
C2B8 C2B9 1.514(7) .
O2C1 C2C2 1.280(6) .
O2C2 C2C3 1.325(5) .
O2C3 C2C7 1.237(6) .
N2C1 C2C2 1.348(6) .
N2C1 C2C6 1.381(7) .
N2C1 C2C1 1.463(7) .
N2C2 C2C7 1.339(7) .
N2C2 C2C8 1.455(7) .
C2C2 C2C3 1.447(7) .
C2C3 C2C4 1.370(6) .
C2C4 C2C5 1.423(8) .
C2C4 C2C7 1.491(7) .
C2C5 C2C6 1.331(8) .
C2C8 C2C9 1.524(7) .
C1S1 Cl1A 1.737(6) .
C1S1 Cl1B 1.755(7) .
O2S1 C2S2 1.64(2) .
O2S1 C2S3 1.74(3) .
C2S1 C2S2 1.37(2) .
C2S3 C2S4 1.26(3) .
O3S1 C3S1 1.55(3) 3_655
O3S1 C3S1 1.55(3) .
C3S1 C3S2 1.34(3) .
