#------------------------------------------------------------------------------
#$Date: 2017-05-02 04:55:51 +0300 (Tue, 02 May 2017) $
#$Revision: 195888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042846.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_7042846
loop_
_publ_author_name
'Murray, Keith S.'
'Phonsri, Wasinee'
'Macedo, David'
'Davies, Casey G.'
'Jameson, Guy N. L.'
'Moubaraki, Boujemaa'
_publ_section_title
;
 Heteroleptic Iron(III) Schiff Base Spin Crossover Complexes; Halogen
 Substitution, Solvent Loss and Crystallite Size Effects
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00947J
_journal_year                    2017
_chemical_formula_sum            'C58 H49 F2 Fe2 N15 O4 S2'
_chemical_formula_weight         1233.94
_chemical_name_common            '[Fe(qsal-F)(thsa)]2.5MeCN'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                119.54(3)
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                91.39(3)
_cell_formula_units_Z            2
_cell_length_a                   13.066(3)
_cell_length_b                   16.467(3)
_cell_length_c                   16.472(3)
_cell_measurement_reflns_used    15927
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      31.857
_cell_measurement_theta_min      0.816
_cell_volume                     2840.2(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65132
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         31.857
_diffrn_reflns_theta_min         1.457
_diffrn_source                   'MX1, Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         15927
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0520P)²+1.8102P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14499
_reflns_number_total             15927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00947j2.cif
_cod_data_source_block           160K_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2840.1(13)
_cod_database_code               7042846
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40779(2) 0.79313(2) 0.25654(2) 0.02064(5) Uani 1 1 d . . . . .
Fe2 Fe 0.47985(2) 0.24785(2) 0.32659(2) 0.02266(5) Uani 1 1 d . . . . .
S1 S 0.51413(3) 0.79120(2) 0.39185(3) 0.02428(7) Uani 1 1 d . . . . .
S2 S 0.36241(3) 0.24563(3) 0.17764(3) 0.03083(9) Uani 1 1 d . . . . .
F1 F 0.08401(11) 1.06491(9) 0.48145(12) 0.0554(3) Uani 1 1 d . . . . .
F2 F -0.03544(11) 0.01346(14) 0.22639(13) 0.0779(5) Uani 1 1 d . . . . .
O1 O 0.27799(9) 0.78249(7) 0.28021(9) 0.0265(2) Uani 1 1 d . . . . .
O2 O 0.32447(9) 0.79605(8) 0.13918(8) 0.0282(2) Uani 1 1 d . . . . .
O3 O 0.36639(10) 0.25111(9) 0.38042(9) 0.0324(2) Uani 1 1 d . . . . .
O4 O 0.59363(10) 0.27965(8) 0.45242(9) 0.0294(2) Uani 1 1 d . . . . .
N1 N 0.44739(10) 0.93139(8) 0.33510(9) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.54147(11) 0.80795(9) 0.22899(10) 0.0245(2) Uani 1 1 d . . . . .
N3 N 0.38148(10) 0.65425(8) 0.18647(9) 0.0225(2) Uani 1 1 d . . . . .
N4 N 0.43300(11) 0.60791(9) 0.23516(9) 0.0251(2) Uani 1 1 d . . . . .
N5 N 0.54589(12) 0.63217(9) 0.38847(10) 0.0275(2) Uani 1 1 d . . . . .
H5A H 0.5396 0.5700 0.3606 0.033 Uiso 1 1 calc R U . . .
H5B H 0.5866 0.6714 0.4534 0.033 Uiso 1 1 calc R U . . .
N6 N 0.41826(11) 0.09449(9) 0.23270(10) 0.0267(2) Uani 1 1 d . . . . .
N7 N 0.59803(12) 0.19719(10) 0.25852(11) 0.0309(3) Uani 1 1 d . . . . .
N8 N 0.49016(11) 0.42618(9) 0.30755(10) 0.0267(2) Uani 1 1 d . . . . .
N9 N 0.53109(10) 0.39271(8) 0.37185(9) 0.0230(2) Uani 1 1 d . . . . .
N10 N 0.37264(13) 0.39175(10) 0.15274(11) 0.0340(3) Uani 1 1 d . . . . .
H10A H 0.3978 0.4505 0.1703 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3210 0.3517 0.0923 0.041 Uiso 1 1 calc R U . . .
N11 N 0.14414(17) 0.00411(17) 0.00330(15) 0.0579(5) Uani 1 1 d . . . . .
N12 N 0.1476(2) 0.2999(3) -0.0327(2) 0.0859(9) Uani 1 1 d . . . . .
N13 N 0.0839(2) 1.32781(16) 0.7222(2) 0.0676(6) Uani 1 1 d . . . . .
C1 C 0.23743(12) 0.85425(11) 0.33116(11) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.13771(14) 0.83129(12) 0.33981(13) 0.0317(3) Uani 1 1 d . . . . .
H2 H 0.1052 0.7660 0.3106 0.038 Uiso 1 1 calc R U . . .
C3 C 0.08685(14) 0.90106(13) 0.38941(15) 0.0360(3) Uani 1 1 d . . . . .
H3 H 0.0195 0.8843 0.3937 0.043 Uiso 1 1 calc R U . . .
C4 C 0.13577(15) 0.99649(13) 0.43310(15) 0.0365(4) Uani 1 1 d . . . . .
C5 C 0.23248(14) 1.02341(12) 0.42940(13) 0.0317(3) Uani 1 1 d . . . . .
H5 H 0.2642 1.0894 0.4612 0.038 Uiso 1 1 calc R U . . .
C6 C 0.28579(12) 0.95290(10) 0.37810(11) 0.0247(3) Uani 1 1 d . . . . .
C7 C 0.38781(12) 0.98622(10) 0.37799(11) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.4139 1.0535 0.4118 0.028 Uiso 1 1 calc R U . . .
C8 C 0.55194(12) 0.97060(10) 0.34460(11) 0.0219(2) Uani 1 1 d . . . . .
C9 C 0.60795(12) 1.06534(10) 0.40402(11) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.5777 1.1127 0.4459 0.030 Uiso 1 1 calc R U . . .
C10 C 0.71053(13) 1.09168(11) 0.40233(13) 0.0301(3) Uani 1 1 d . . . . .
H10 H 0.7487 1.1571 0.4436 0.036 Uiso 1 1 calc R U . . .
C11 C 0.75638(14) 1.02534(12) 0.34268(13) 0.0314(3) Uani 1 1 d . . . . .
H11 H 0.8253 1.0450 0.3426 0.038 Uiso 1 1 calc R U . . .
C12 C 0.70111(13) 0.92732(11) 0.28112(12) 0.0281(3) Uani 1 1 d . . . . .
C13 C 0.73915(15) 0.85345(13) 0.21416(14) 0.0358(3) Uani 1 1 d . . . . .
H13 H 0.8069 0.8677 0.2092 0.043 Uiso 1 1 calc R U . . .
C14 C 0.67756(16) 0.76154(13) 0.15677(15) 0.0385(4) Uani 1 1 d . . . . .
H14 H 0.7013 0.7118 0.1102 0.046 Uiso 1 1 calc R U . . .
C15 C 0.57906(15) 0.74064(12) 0.16671(13) 0.0324(3) Uani 1 1 d . . . . .
H15 H 0.5381 0.6762 0.1275 0.039 Uiso 1 1 calc R U . . .
C16 C 0.59938(12) 0.90088(10) 0.28423(11) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.25581(12) 0.72196(11) 0.05251(11) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.18387(14) 0.73888(13) -0.02031(13) 0.0343(3) Uani 1 1 d . . . . .
H18 H 0.1870 0.8028 -0.0049 0.041 Uiso 1 1 calc R U . . .
C19 C 0.10926(15) 0.66469(14) -0.11322(14) 0.0394(4) Uani 1 1 d . . . . .
H19 H 0.0613 0.6785 -0.1600 0.047 Uiso 1 1 calc R U . . .
C20 C 0.10360(15) 0.56971(14) -0.13901(13) 0.0376(4) Uani 1 1 d . . . . .
H20 H 0.0525 0.5188 -0.2030 0.045 Uiso 1 1 calc R U . . .
C21 C 0.17352(14) 0.55132(12) -0.06987(12) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.1707 0.4867 -0.0876 0.038 Uiso 1 1 calc R U . . .
C22 C 0.24902(12) 0.62507(11) 0.02617(11) 0.0262(3) Uani 1 1 d . . . . .
C23 C 0.31420(12) 0.59657(10) 0.09330(11) 0.0257(3) Uani 1 1 d . . . . .
H23 H 0.3071 0.5298 0.0668 0.031 Uiso 1 1 calc R U . . .
C24 C 0.49339(12) 0.66727(10) 0.33185(11) 0.0232(3) Uani 1 1 d . . . . .
C25 C 0.26938(14) 0.19269(13) 0.33874(13) 0.0327(3) Uani 1 1 d . . . . .
C26 C 0.18499(17) 0.22705(17) 0.37350(17) 0.0450(4) Uani 1 1 d . . . . .
H26 H 0.1983 0.2926 0.4245 0.054 Uiso 1 1 calc R U . . .
C27 C 0.08324(18) 0.1672(2) 0.3348(2) 0.0548(6) Uani 1 1 d . . . . .
H27 H 0.0269 0.1914 0.3586 0.066 Uiso 1 1 calc R U . . .
C28 C 0.06439(17) 0.0721(2) 0.26128(18) 0.0549(6) Uani 1 1 d . . . . .
C29 C 0.14185(17) 0.03519(17) 0.22425(16) 0.0466(5) Uani 1 1 d . . . . .
H29 H 0.1261 -0.0308 0.1735 0.056 Uiso 1 1 calc R U . . .
C30 C 0.24625(14) 0.09488(13) 0.26112(13) 0.0339(3) Uani 1 1 d . . . . .
C31 C 0.32225(15) 0.05110(12) 0.21509(12) 0.0325(3) Uani 1 1 d . . . . .
H31 H 0.3000 -0.0160 0.1672 0.039 Uiso 1 1 calc R U . . .
C32 C 0.48039(15) 0.04351(11) 0.17488(11) 0.0290(3) Uani 1 1 d . . . . .
C33 C 0.45705(18) -0.05373(12) 0.10711(13) 0.0390(4) Uani 1 1 d . . . . .
H33 H 0.3948 -0.0940 0.0968 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5254(2) -0.09384(14) 0.05281(14) 0.0471(5) Uani 1 1 d . . . . .
H34 H 0.5071 -0.1609 0.0054 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6163(2) -0.03961(15) 0.06632(15) 0.0445(5) Uani 1 1 d . . . . .
H35 H 0.6604 -0.0685 0.0285 0.053 Uiso 1 1 calc R U . . .
C36 C 0.64511(17) 0.06050(14) 0.13727(14) 0.0379(4) Uani 1 1 d . . . . .
C37 C 0.73905(19) 0.12282(18) 0.15805(17) 0.0502(5) Uani 1 1 d . . . . .
H37 H 0.7873 0.0982 0.1236 0.060 Uiso 1 1 calc R U . . .
C38 C 0.7602(2) 0.21800(19) 0.2273(2) 0.0574(6) Uani 1 1 d . . . . .
H38 H 0.8235 0.2603 0.2421 0.069 Uiso 1 1 calc R U . . .
C39 C 0.68746(16) 0.25307(15) 0.27670(17) 0.0452(4) Uani 1 1 d . . . . .
H39 H 0.7030 0.3197 0.3252 0.054 Uiso 1 1 calc R U . . .
C40 C 0.57575(14) 0.10140(12) 0.19025(12) 0.0298(3) Uani 1 1 d . . . . .
C41 C 0.65831(12) 0.35860(11) 0.53562(11) 0.0250(3) Uani 1 1 d . . . . .
C42 C 0.72407(13) 0.35581(13) 0.62079(13) 0.0311(3) Uani 1 1 d . . . . .
H42 H 0.7226 0.2961 0.6166 0.037 Uiso 1 1 calc R U . . .
C43 C 0.79033(15) 0.43817(14) 0.70989(14) 0.0371(4) Uani 1 1 d . . . . .
H43 H 0.8333 0.4345 0.7664 0.044 Uiso 1 1 calc R U . . .
C44 C 0.79550(15) 0.52710(14) 0.71862(14) 0.0391(4) Uani 1 1 d . . . . .
H44 H 0.8415 0.5836 0.7804 0.047 Uiso 1 1 calc R U . . .
C45 C 0.73281(14) 0.53152(12) 0.63609(13) 0.0338(3) Uani 1 1 d . . . . .
H45 H 0.7362 0.5918 0.6415 0.041 Uiso 1 1 calc R U . . .
C46 C 0.66371(12) 0.44852(10) 0.54377(11) 0.0254(3) Uani 1 1 d . . . . .
C47 C 0.60197(13) 0.45944(10) 0.46115(11) 0.0258(3) Uani 1 1 d . . . . .
H47 H 0.6142 0.5221 0.4730 0.031 Uiso 1 1 calc R U . . .
C48 C 0.41335(13) 0.36305(10) 0.21872(11) 0.0254(3) Uani 1 1 d . . . . .
C49 C 0.11340(18) 0.07354(19) 0.03113(18) 0.0506(5) Uani 1 1 d . . . . .
C50 C 0.0732(2) 0.1610(2) 0.0707(3) 0.0760(9) Uani 1 1 d . . . . .
H50A H -0.0038 0.1455 0.0626 0.114 Uiso 1 1 calc R U . . .
H50B H 0.0764 0.1919 0.0336 0.114 Uiso 1 1 calc R U . . .
H50C H 0.1197 0.2044 0.1427 0.114 Uiso 1 1 calc R U . . .
C51 C 0.07140(17) 0.32465(19) -0.05870(16) 0.0515(5) Uani 1 1 d . . . . .
C52 C -0.02522(19) 0.3591(2) -0.0917(2) 0.0621(7) Uani 1 1 d . . . . .
H52A H -0.0338 0.4118 -0.0324 0.093 Uiso 1 1 calc R U . . .
H52B H -0.0916 0.3068 -0.1308 0.093 Uiso 1 1 calc R U . . .
H52C H -0.0155 0.3819 -0.1342 0.093 Uiso 1 1 calc R U . . .
C55 C 0.14594(18) 1.31011(15) 0.68544(17) 0.0451(4) Uani 1 1 d . . . . .
C56 C 0.2264(3) 1.2884(3) 0.6398(3) 0.0827(10) Uani 1 1 d . . . . .
H56A H 0.2840 1.3465 0.6729 0.124 Uiso 1 1 calc R U . . .
H56B H 0.1895 1.2650 0.5676 0.124 Uiso 1 1 calc R U . . .
H56C H 0.2604 1.2391 0.6477 0.124 Uiso 1 1 calc R U . . .
C60 C 0.3763(15) 0.5778(13) -0.1543(13) 0.094(4) Uani 0.531(3) 1 d D . P A 1
H60A H 0.3268 0.6167 -0.1267 0.142 Uiso 0.531(3) 1 calc R U P A 1
H60B H 0.3339 0.5269 -0.2250 0.142 Uiso 0.531(3) 1 calc R U P A 1
H60C H 0.4357 0.6184 -0.1508 0.142 Uiso 0.531(3) 1 calc R U P A 1
N15 N 0.4639(4) 0.5042(3) -0.0469(4) 0.0706(13) Uani 0.531(3) 1 d D . P A 1
C61 C 0.4247(4) 0.5354(4) -0.0954(4) 0.0581(12) Uani 0.531(3) 1 d D . P A 1
C63 C 0.7179(5) 0.4654(5) 0.2800(6) 0.0693(17) Uani 0.487(3) 1 d D . P B 2
N16 N 0.7769(5) 0.4907(6) 0.3597(6) 0.098(2) Uani 0.487(3) 1 d D . P B 2
C64 C -0.0573(8) 0.3933(8) -0.4659(8) 0.116(4) Uani 0.618(3) 1 d D U P C 3
H64A H -0.1091 0.4056 -0.5149 0.174 Uiso 0.618(3) 1 calc R U P C 3
H64B H -0.0830 0.4084 -0.4115 0.174 Uiso 0.618(3) 1 calc R U P C 3
H64C H -0.0538 0.3256 -0.5001 0.174 Uiso 0.618(3) 1 calc R U P C 3
C65 C 0.0540(7) 0.4537(6) -0.4229(6) 0.115(2) Uani 0.618(3) 1 d D U P C 3
N18 N 1.0110(10) 0.3848(7) 0.3605(9) 0.130(4) Uani 0.364(3) 1 d D . P D 4
C67 C 1.0329(8) 0.4683(7) 0.3983(7) 0.088(3) Uani 0.364(3) 1 d D . P D 4
N17 N 0.1435(8) 0.4988(8) -0.3918(9) 0.195(4) Uani 0.618(3) 1 d D U P C 3
C62 C 0.6403(16) 0.4309(17) 0.1767(11) 0.118(7) Uani 0.487(3) 1 d D . P B 2
H62A H 0.5812 0.4665 0.1789 0.177 Uiso 0.487(3) 1 calc R U P B 2
H62B H 0.6076 0.3625 0.1423 0.177 Uiso 0.487(3) 1 calc R U P B 2
H62C H 0.6801 0.4404 0.1398 0.177 Uiso 0.487(3) 1 calc R U P B 2
C66 C 1.0584(9) 0.5718(6) 0.4458(8) 0.0514(19) Uani 0.364(3) 1 d D . P D 4
H66A H 1.1392 0.5961 0.4779 0.077 Uiso 0.364(3) 1 calc R U P D 4
H66B H 1.0266 0.6011 0.4972 0.077 Uiso 0.364(3) 1 calc R U P D 4
H66C H 1.0267 0.5880 0.3944 0.077 Uiso 0.364(3) 1 calc R U P D 4
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'
F F 0.0171 0.0103 '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'
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'
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_3
O1 Fe1 O2 90.40(6) .
O1 Fe1 N1 95.56(6) .
O2 Fe1 N1 89.55(6) .
O1 Fe1 N3 87.12(6) .
O2 Fe1 N3 95.30(6) .
N1 Fe1 N3 174.44(5) .
O1 Fe1 N2 177.33(5) .
O2 Fe1 N2 87.34(6) .
N1 Fe1 N2 83.00(6) .
N3 Fe1 N2 94.50(6) .
O1 Fe1 S1 93.05(4) .
O2 Fe1 S1 176.54(4) .
N1 Fe1 S1 89.86(6) .
N3 Fe1 S1 85.14(6) .
N2 Fe1 S1 89.20(5) .
O4 Fe2 O3 90.51(6) .
O4 Fe2 N9 86.46(7) .
O3 Fe2 N9 104.13(6) .
O4 Fe2 N7 87.39(6) .
O3 Fe2 N7 160.91(5) .
N9 Fe2 N7 94.68(6) .
O4 Fe2 N6 109.08(6) .
O3 Fe2 N6 86.91(6) .
N9 Fe2 N6 161.08(5) .
N7 Fe2 N6 75.90(6) .
O4 Fe2 S2 165.20(4) .
O3 Fe2 S2 96.87(4) .
N9 Fe2 S2 79.32(6) .
N7 Fe2 S2 89.69(5) .
N6 Fe2 S2 84.20(6) .
C24 S1 Fe1 96.32(7) .
C48 S2 Fe2 97.47(7) .
C1 O1 Fe1 125.69(10) .
C17 O2 Fe1 125.19(10) .
C25 O3 Fe2 130.38(11) .
C41 O4 Fe2 135.95(10) .
C7 N1 C8 121.21(12) .
C7 N1 Fe1 125.06(10) .
C8 N1 Fe1 113.73(10) .
C15 N2 C16 119.00(14) .
C15 N2 Fe1 128.39(11) .
C16 N2 Fe1 112.61(10) .
C23 N3 N4 113.93(12) .
C23 N3 Fe1 124.26(11) .
N4 N3 Fe1 121.79(10) .
C24 N4 N3 113.04(12) .
C24 N5 H5A 120.0 .
C24 N5 H5B 120.0 .
H5A N5 H5B 120.0 .
C31 N6 C32 120.01(14) .
C31 N6 Fe2 123.80(12) .
C32 N6 Fe2 115.21(10) .
C39 N7 C40 119.16(16) .
C39 N7 Fe2 124.26(13) .
C40 N7 Fe2 116.55(11) .
C48 N8 N9 114.85(12) .
C47 N9 N8 112.57(12) .
C47 N9 Fe2 124.87(10) .
N8 N9 Fe2 122.56(10) .
C48 N10 H10A 120.0 .
C48 N10 H10B 120.0 .
H10A N10 H10B 120.0 .
O1 C1 C2 117.17(14) .
O1 C1 C6 125.07(13) .
C2 C1 C6 117.77(14) .
C3 C2 C1 121.77(15) .
C3 C2 H2 119.1 .
C1 C2 H2 119.1 .
C2 C3 C4 118.77(15) .
C2 C3 H3 120.6 .
C4 C3 H3 120.6 .
C5 C4 F1 119.47(16) .
C5 C4 C3 122.39(16) .
F1 C4 C3 118.15(16) .
C4 C5 C6 119.83(15) .
C4 C5 H5 120.1 .
C6 C5 H5 120.1 .
C5 C6 C1 119.45(14) .
C5 C6 C7 116.92(14) .
C1 C6 C7 123.62(13) .
N1 C7 C6 124.84(13) .
N1 C7 H7 117.6 .
C6 C7 H7 117.6 .
C9 C8 C16 119.33(13) .
C9 C8 N1 127.43(14) .
C16 C8 N1 113.24(12) .
C8 C9 C10 119.67(14) .
C8 C9 H9 120.2 .
C10 C9 H9 120.2 .
C11 C10 C9 121.69(15) .
C11 C10 H10 119.2 .
C9 C10 H10 119.2 .
C10 C11 C12 120.00(15) .
C10 C11 H11 120.0 .
C12 C11 H11 120.0 .
C16 C12 C13 117.16(15) .
C16 C12 C11 118.22(15) .
C13 C12 C11 124.60(15) .
C14 C13 C12 119.46(16) .
C14 C13 H13 120.3 .
C12 C13 H13 120.3 .
C13 C14 C15 119.88(16) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
N2 C15 C14 122.16(16) .
N2 C15 H15 118.9 .
C14 C15 H15 118.9 .
N2 C16 C12 122.25(14) .
N2 C16 C8 116.69(13) .
C12 C16 C8 121.05(14) .
O2 C17 C18 118.23(14) .
O2 C17 C22 124.38(14) .
C18 C17 C22 117.39(15) .
C19 C18 C17 121.66(16) .
C19 C18 H18 119.2 .
C17 C18 H18 119.2 .
C18 C19 C20 120.72(17) .
C18 C19 H19 119.6 .
C20 C19 H19 119.6 .
C21 C20 C19 118.73(17) .
C21 C20 H20 120.6 .
C19 C20 H20 120.6 .
C20 C21 C22 122.16(16) .
C20 C21 H21 118.9 .
C22 C21 H21 118.9 .
C21 C22 C17 119.33(14) .
C21 C22 C23 116.74(14) .
C17 C22 C23 123.92(14) .
N3 C23 C22 125.49(14) .
N3 C23 H23 117.3 .
C22 C23 H23 117.3 .
N4 C24 N5 119.34(13) .
N4 C24 S1 123.60(11) .
N5 C24 S1 117.02(11) .
O3 C25 C26 119.26(18) .
O3 C25 C30 122.66(16) .
C26 C25 C30 118.07(17) .
C27 C26 C25 121.2(2) .
C27 C26 H26 119.4 .
C25 C26 H26 119.4 .
C28 C27 C26 119.3(2) .
C28 C27 H27 120.4 .
C26 C27 H27 120.4 .
C29 C28 F2 119.5(3) .
C29 C28 C27 122.2(2) .
F2 C28 C27 118.3(2) .
C28 C29 C30 120.0(2) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C29 C30 C25 119.24(18) .
C29 C30 C31 116.56(18) .
C25 C30 C31 124.20(15) .
N6 C31 C30 126.20(16) .
N6 C31 H31 116.9 .
C30 C31 H31 116.9 .
C33 C32 N6 126.80(17) .
C33 C32 C40 118.36(17) .
N6 C32 C40 114.83(14) .
C32 C33 C34 120.21(19) .
C32 C33 H33 119.9 .
C34 C33 H33 119.9 .
C35 C34 C33 122.10(18) .
C35 C34 H34 119.0 .
C33 C34 H34 118.9 .
C34 C35 C36 119.61(18) .
C34 C35 H35 120.2 .
C36 C35 H35 120.2 .
C37 C36 C40 117.52(18) .
C37 C36 C35 123.90(18) .
C40 C36 C35 118.58(19) .
C38 C37 C36 119.86(19) .
C38 C37 H37 120.1 .
C36 C37 H37 120.1 .
C37 C38 C39 119.2(2) .
C37 C38 H38 120.4 .
C39 C38 H38 120.4 .
N7 C39 C38 122.7(2) .
N7 C39 H39 118.6 .
C38 C39 H39 118.6 .
N7 C40 C36 121.53(17) .
N7 C40 C32 117.37(15) .
C36 C40 C32 121.09(16) .
O4 C41 C42 120.02(14) .
O4 C41 C46 121.89(13) .
C42 C41 C46 118.09(15) .
C43 C42 C41 121.06(16) .
C43 C42 H42 119.5 .
C41 C42 H42 119.5 .
C42 C43 C44 121.13(16) .
C42 C43 H43 119.4 .
C44 C43 H43 119.4 .
C45 C44 C43 118.87(17) .
C45 C44 H44 120.6 .
C43 C44 H44 120.6 .
C44 C45 C46 121.44(16) .
C44 C45 H45 119.3 .
C46 C45 H45 119.3 .
C45 C46 C41 119.41(14) .
C45 C46 C47 117.80(14) .
C41 C46 C47 122.79(14) .
N9 C47 C46 127.06(13) .
N9 C47 H47 116.5 .
C46 C47 H47 116.5 .
N8 C48 N10 116.99(14) .
N8 C48 S2 125.68(12) .
N10 C48 S2 117.30(12) .
N11 C49 C50 176.7(3) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
N12 C51 C52 178.3(3) .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
N13 C55 C56 179.2(3) .
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 .
C61 C60 H60A 109.5 .
C61 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C61 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C61 N15 N15 161.8(6) 2_665
N15 C61 C60 178.3(9) .
N16 C63 C62 178.7(11) .
C65 C64 H64A 109.5 .
C65 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C65 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
N17 C65 C64 177.3(13) .
N18 C67 C66 178.9(12) .
C63 C62 H62A 109.5 .
C63 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C63 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C67 C66 H66A 109.5 .
C67 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C67 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.8824(11) .
Fe1 O2 1.9094(13) .
Fe1 N1 1.9305(15) .
Fe1 N3 1.9444(14) .
Fe1 N2 1.9804(13) .
Fe1 S1 2.2250(9) .
Fe2 O4 1.9137(15) .
Fe2 O3 1.9496(12) .
Fe2 N9 2.1302(14) .
Fe2 N7 2.1463(15) .
Fe2 N6 2.1577(17) .
Fe2 S2 2.4143(10) .
S1 C24 1.7393(16) .
S2 C48 1.7301(16) .
F1 C4 1.365(2) .
F2 C28 1.367(2) .
O1 C1 1.3131(18) .
O2 C17 1.314(2) .
O3 C25 1.314(2) .
O4 C41 1.310(2) .
N1 C7 1.2978(19) .
N1 C8 1.4232(18) .
N2 C15 1.325(2) .
N2 C16 1.365(2) .
N3 C23 1.293(2) .
N3 N4 1.3980(17) .
N4 C24 1.313(2) .
N5 C24 1.3445(18) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 C31 1.297(2) .
N6 C32 1.421(2) .
N7 C39 1.323(2) .
N7 C40 1.361(2) .
N8 C48 1.312(2) .
N8 N9 1.3900(17) .
N9 C47 1.303(2) .
N10 C48 1.3523(19) .
N10 H10A 0.8800 .
N10 H10B 0.8800 .
N11 C49 1.142(3) .
N12 C51 1.120(3) .
N13 C55 1.125(3) .
C1 C2 1.418(2) .
C1 C6 1.424(2) .
C2 C3 1.376(2) .
C2 H2 0.9500 .
C3 C4 1.390(3) .
C3 H3 0.9500 .
C4 C5 1.359(2) .
C5 C6 1.415(2) .
C5 H5 0.9500 .
C6 C7 1.430(2) .
C7 H7 0.9500 .
C8 C9 1.378(2) .
C8 C16 1.415(2) .
C9 C10 1.412(2) .
C9 H9 0.9500 .
C10 C11 1.369(2) .
C10 H10 0.9500 .
C11 C12 1.417(2) .
C11 H11 0.9500 .
C12 C16 1.413(2) .
C12 C13 1.417(2) .
C13 C14 1.366(3) .
C13 H13 0.9500 .
C14 C15 1.405(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C17 C18 1.417(2) .
C17 C22 1.424(2) .
C18 C19 1.382(3) .
C18 H18 0.9500 .
C19 C20 1.397(3) .
C19 H19 0.9500 .
C20 C21 1.378(2) .
C20 H20 0.9500 .
C21 C22 1.407(2) .
C21 H21 0.9500 .
C22 C23 1.444(2) .
C23 H23 0.9500 .
C25 C26 1.409(3) .
C25 C30 1.419(3) .
C26 C27 1.382(3) .
C26 H26 0.9500 .
C27 C28 1.376(4) .
C27 H27 0.9500 .
C28 C29 1.354(3) .
C29 C30 1.415(2) .
C29 H29 0.9500 .
C30 C31 1.438(3) .
C31 H31 0.9500 .
C32 C33 1.376(2) .
C32 C40 1.423(2) .
C33 C34 1.415(3) .
C33 H33 0.9500 .
C34 C35 1.355(3) .
C34 H34 0.9500 .
C35 C36 1.417(3) .
C35 H35 0.9500 .
C36 C37 1.413(3) .
C36 C40 1.415(2) .
C37 C38 1.358(4) .
C37 H37 0.9500 .
C38 C39 1.402(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C41 C42 1.410(2) .
C41 C46 1.417(2) .
C42 C43 1.376(3) .
C42 H42 0.9500 .
C43 C44 1.397(3) .
C43 H43 0.9500 .
C44 C45 1.378(2) .
C44 H44 0.9500 .
C45 C46 1.411(2) .
C45 H45 0.9500 .
C46 C47 1.438(2) .
C47 H47 0.9500 .
C49 C50 1.452(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.450(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C55 C56 1.437(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C60 C61 1.455(10) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N15 C61 1.146(6) .
N15 N15 1.602(10) 2_665
C63 N16 1.130(7) .
C63 C62 1.462(11) .
C64 C65 1.473(9) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 N17 1.173(7) .
N18 C67 1.176(8) .
C67 C66 1.454(10) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
