#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015395.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_7015395
loop_
_publ_author_name
'Wu, Biao'
'Yang, Jin'
'Huang, Xiaojuan'
'Li, Shaoguang'
'Jia, Chuandong'
'Yang, Xiao-Juan'
'Tang, Ning'
'Janiak, Christoph'
_publ_section_title
;
 Anion binding by metallo-receptors of 5,5'-dicarbamate-2,2'-bipyridine
 ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5687
_journal_page_last               5696
_journal_paper_doi               10.1039/c0dt01561j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C108 H166 Fe2 N24 O49 S2'
_chemical_formula_weight         2760.47
_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                109.45(2)
_cell_angle_beta                 95.93(2)
_cell_angle_gamma                106.38(2)
_cell_formula_units_Z            1
_cell_length_a                   13.853(18)
_cell_length_b                   16.35(2)
_cell_length_c                   17.75(2)
_cell_measurement_temperature    233(2)
_cell_volume                     3550(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.2825
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11832
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.2526
_refine_ls_R_factor_gt           0.1182
_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)+(0.1665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2773
_refine_ls_wR_factor_ref         0.3450
_reflns_number_gt                3921
_reflns_number_total             11832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01561j.txt
_cod_data_source_block           L1FeSO4
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3549(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015395
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
Fe Fe 0.85124(10) 0.72338(9) 0.56966(9) 0.0389(4) Uani 1 1 d . . .
N1 N 0.7021(6) 0.6679(5) 0.5235(5) 0.0393(19) Uani 1 1 d . . .
N2 N 0.5083(6) 0.5582(6) 0.3325(6) 0.061(2) Uani 1 1 d . . .
H2A H 0.5490 0.5410 0.3011 0.073 Uiso 1 1 calc R . .
N3 N 0.8031(6) 0.7303(5) 0.6716(5) 0.045(2) Uani 1 1 d . . .
N4 N 0.9004(8) 0.8057(6) 0.8934(6) 0.065(3) Uani 1 1 d . . .
H4A H 0.9650 0.8166 0.8911 0.078 Uiso 1 1 calc R . .
N5 N 0.8690(5) 0.6062(5) 0.5605(5) 0.0358(18) Uani 1 1 d . . .
N6 N 0.7359(6) 0.3579(5) 0.4781(5) 0.053(2) Uani 1 1 d . . .
H6A H 0.6962 0.3558 0.4358 0.064 Uiso 1 1 calc R . .
N7 N 0.9990(5) 0.7724(5) 0.6236(4) 0.0359(19) Uani 1 1 d . . .
N8 N 1.2291(6) 0.9797(6) 0.7373(6) 0.061(3) Uani 1 1 d . . .
H8A H 1.2850 0.9901 0.7714 0.073 Uiso 1 1 calc R . .
N9 N 0.8850(5) 0.7191(5) 0.4639(5) 0.0345(18) Uani 1 1 d . . .
N10 N 0.9163(6) 0.5692(6) 0.2734(5) 0.047(2) Uani 1 1 d . . .
H10A H 0.8802 0.5187 0.2778 0.056 Uiso 1 1 calc R . .
N11 N 0.8443(5) 0.8457(5) 0.5767(5) 0.0366(19) Uani 1 1 d . . .
N12 N 0.7682(6) 1.0404(5) 0.6889(5) 0.045(2) Uani 1 1 d . . .
H12A H 0.7811 1.0963 0.6903 0.054 Uiso 1 1 calc R . .
O1 O 0.3420(8) 0.5599(8) 0.3286(7) 0.129(4) Uani 1 1 d . . .
O2 O 0.4040(6) 0.5161(6) 0.2155(6) 0.085(3) Uani 1 1 d . . .
O3 O 0.7922(9) 0.8184(8) 0.9810(6) 0.125(4) Uani 1 1 d . . .
O4 O 0.9617(8) 0.8557(7) 1.0241(5) 0.092(3) Uani 1 1 d . . .
O5 O 0.7704(7) 0.2699(5) 0.5478(6) 0.088(3) Uani 1 1 d . . .
O6 O 0.6288(6) 0.2189(6) 0.4451(6) 0.086(3) Uani 1 1 d . . .
O7 O 1.1406(6) 1.0543(5) 0.6857(5) 0.073(2) Uani 1 1 d . . .
O8 O 1.2904(6) 1.1296(5) 0.7810(5) 0.081(3) Uani 1 1 d . . .
O9 O 1.0239(6) 0.6223(5) 0.1975(5) 0.078(3) Uani 1 1 d . . .
O10 O 0.9351(6) 0.4714(5) 0.1629(5) 0.070(2) Uani 1 1 d . . .
O11 O 0.6859(6) 0.9429(5) 0.7477(5) 0.076(2) Uani 1 1 d . . .
O12 O 0.6968(6) 1.0936(5) 0.7904(5) 0.070(2) Uani 1 1 d . . .
C1 C 0.6544(7) 0.6322(6) 0.4445(7) 0.042(3) Uani 1 1 d . . .
H1A H 0.6945 0.6309 0.4048 0.050 Uiso 1 1 calc R . .
C2 C 0.5467(8) 0.5966(7) 0.4187(8) 0.056(3) Uani 1 1 d . . .
C3 C 0.4868(9) 0.5981(8) 0.4760(8) 0.066(3) Uani 1 1 d . . .
H3A H 0.4145 0.5757 0.4599 0.079 Uiso 1 1 calc R . .
C4 C 0.5357(9) 0.6335(8) 0.5583(8) 0.063(3) Uani 1 1 d . . .
H4B H 0.4961 0.6340 0.5983 0.076 Uiso 1 1 calc R . .
C5 C 0.6434(8) 0.6683(6) 0.5818(7) 0.047(3) Uani 1 1 d . . .
C6 C 0.7016(8) 0.7012(7) 0.6643(6) 0.047(3) Uani 1 1 d . . .
C7 C 0.6563(9) 0.7024(8) 0.7316(8) 0.064(3) Uani 1 1 d . . .
H7A H 0.5843 0.6798 0.7245 0.077 Uiso 1 1 calc R . .
C8 C 0.7214(11) 0.7384(9) 0.8108(8) 0.074(4) Uani 1 1 d . . .
H8B H 0.6929 0.7423 0.8572 0.089 Uiso 1 1 calc R . .
C9 C 0.8265(9) 0.7674(7) 0.8186(7) 0.054(3) Uani 1 1 d . . .
C10 C 0.8666(8) 0.7640(6) 0.7488(6) 0.047(3) Uani 1 1 d . . .
H10B H 0.9385 0.7851 0.7543 0.057 Uiso 1 1 calc R . .
C11 C 0.4110(10) 0.5468(9) 0.2965(10) 0.075(4) Uani 1 1 d . . .
C12 C 0.3068(12) 0.5074(12) 0.1642(13) 0.129(7) Uani 1 1 d . . .
H12B H 0.2467 0.4784 0.1835 0.155 Uiso 1 1 calc R . .
C13 C 0.3089(16) 0.5989(15) 0.1694(13) 0.197(11) Uani 1 1 d . . .
H13A H 0.3096 0.6359 0.2251 0.295 Uiso 1 1 calc R . .
H13B H 0.2482 0.5934 0.1329 0.295 Uiso 1 1 calc R . .
H13C H 0.3703 0.6283 0.1536 0.295 Uiso 1 1 calc R . .
C14 C 0.3039(14) 0.4463(13) 0.0780(11) 0.145(7) Uani 1 1 d . . .
H14A H 0.2420 0.4385 0.0416 0.218 Uiso 1 1 calc R . .
H14B H 0.3039 0.3865 0.0770 0.218 Uiso 1 1 calc R . .
H14C H 0.3641 0.4745 0.0602 0.218 Uiso 1 1 calc R . .
C15 C 0.8778(12) 0.8257(9) 0.9662(9) 0.073(4) Uani 1 1 d . . .
C16 C 0.9537(13) 0.8856(10) 1.1106(8) 0.092(5) Uani 1 1 d . . .
H16A H 0.8810 0.8760 1.1150 0.111 Uiso 1 1 calc R . .
C17 C 1.0168(14) 0.9842(12) 1.1511(10) 0.128(6) Uani 1 1 d . . .
H17A H 0.9871 1.0199 1.1277 0.192 Uiso 1 1 calc R . .
H17B H 1.0865 0.9928 1.1429 0.192 Uiso 1 1 calc R . .
H17C H 1.0180 1.0047 1.2092 0.192 Uiso 1 1 calc R . .
C18 C 0.9958(15) 0.8264(12) 1.1442(9) 0.135(7) Uani 1 1 d . . .
H18A H 0.9507 0.7627 1.1178 0.203 Uiso 1 1 calc R . .
H18B H 0.9996 0.8470 1.2027 0.203 Uiso 1 1 calc R . .
H18C H 1.0642 0.8313 1.1338 0.203 Uiso 1 1 calc R . .
C19 C 0.7984(7) 0.5222(6) 0.5233(6) 0.038(2) Uani 1 1 d . . .
H19A H 0.7339 0.5166 0.4954 0.046 Uiso 1 1 calc R . .
C20 C 0.8165(7) 0.4415(6) 0.5238(6) 0.044(2) Uani 1 1 d . . .
C21 C 0.9092(8) 0.4494(7) 0.5672(6) 0.053(3) Uani 1 1 d . . .
H21A H 0.9219 0.3972 0.5711 0.063 Uiso 1 1 calc R . .
C22 C 0.9833(8) 0.5363(7) 0.6051(7) 0.056(3) Uani 1 1 d . . .
H22A H 1.0473 0.5435 0.6350 0.067 Uiso 1 1 calc R . .
C23 C 0.9632(7) 0.6131(6) 0.5989(6) 0.039(2) Uani 1 1 d . . .
C24 C 1.0385(7) 0.7075(6) 0.6344(6) 0.042(2) Uani 1 1 d . . .
C25 C 1.1398(7) 0.7303(7) 0.6710(6) 0.047(3) Uani 1 1 d . . .
H25A H 1.1656 0.6836 0.6731 0.056 Uiso 1 1 calc R . .
C26 C 1.2034(9) 0.8197(7) 0.7043(7) 0.062(3) Uani 1 1 d . . .
H26A H 1.2717 0.8354 0.7318 0.075 Uiso 1 1 calc R . .
C27 C 1.1652(8) 0.8873(7) 0.6970(6) 0.048(3) Uani 1 1 d . . .
C28 C 1.0627(7) 0.8617(6) 0.6562(6) 0.043(2) Uani 1 1 d . . .
H28A H 1.0372 0.9077 0.6512 0.052 Uiso 1 1 calc R . .
C29 C 0.7150(11) 0.2789(8) 0.4952(9) 0.069(3) Uani 1 1 d . . .
C30 C 0.5848(13) 0.1357(10) 0.4641(14) 0.136(6) Uani 1 1 d U . .
H30A H 0.6316 0.1308 0.5071 0.163 Uiso 1 1 calc R . .
C31 C 0.5595(17) 0.0612(12) 0.3874(15) 0.199(9) Uani 1 1 d U . .
H31A H 0.5324 0.0034 0.3947 0.298 Uiso 1 1 calc R . .
H31B H 0.6208 0.0626 0.3653 0.298 Uiso 1 1 calc R . .
H31C H 0.5079 0.0665 0.3498 0.298 Uiso 1 1 calc R . .
C32 C 0.4838(16) 0.1352(12) 0.4832(15) 0.182(8) Uani 1 1 d U . .
H32A H 0.4936 0.1832 0.5361 0.273 Uiso 1 1 calc R . .
H32B H 0.4470 0.0757 0.4844 0.273 Uiso 1 1 calc R . .
H32C H 0.4441 0.1461 0.4415 0.273 Uiso 1 1 calc R . .
C33 C 1.2130(9) 1.0543(7) 0.7288(8) 0.061(3) Uani 1 1 d . . .
C34 C 1.2937(12) 1.2224(9) 0.7834(10) 0.097(5) Uani 1 1 d . . .
H34A H 1.2224 1.2233 0.7730 0.117 Uiso 1 1 calc R . .
C35 C 1.3481(14) 1.2866(10) 0.8702(12) 0.145(7) Uani 1 1 d . . .
H35A H 1.3081 1.2699 0.9078 0.217 Uiso 1 1 calc R . .
H35B H 1.3554 1.3495 0.8765 0.217 Uiso 1 1 calc R . .
H35C H 1.4157 1.2818 0.8820 0.217 Uiso 1 1 calc R . .
C36 C 1.3444(12) 1.2399(11) 0.7193(10) 0.129(6) Uani 1 1 d . . .
H36A H 1.3041 1.1947 0.6662 0.194 Uiso 1 1 calc R . .
H36B H 1.4127 1.2353 0.7276 0.194 Uiso 1 1 calc R . .
H36C H 1.3501 1.3012 0.7215 0.194 Uiso 1 1 calc R . .
C37 C 0.8958(6) 0.6495(7) 0.4065(6) 0.036(2) Uani 1 1 d . . .
H37A H 0.8883 0.5954 0.4165 0.044 Uiso 1 1 calc R . .
C38 C 0.9179(7) 0.6494(7) 0.3307(6) 0.039(2) Uani 1 1 d . . .
C39 C 0.9407(8) 0.7356(7) 0.3225(6) 0.049(3) Uani 1 1 d . . .
H39A H 0.9635 0.7424 0.2761 0.058 Uiso 1 1 calc R . .
C40 C 0.9299(7) 0.8062(7) 0.3795(6) 0.048(3) Uani 1 1 d . . .
H40A H 0.9431 0.8623 0.3720 0.057 Uiso 1 1 calc R . .
C41 C 0.8989(7) 0.8005(6) 0.4520(6) 0.040(2) Uani 1 1 d . . .
C42 C 0.8718(7) 0.8682(6) 0.5137(6) 0.039(2) Uani 1 1 d . . .
C43 C 0.8697(8) 0.9550(6) 0.5114(7) 0.048(3) Uani 1 1 d . . .
H43A H 0.8933 0.9740 0.4702 0.058 Uiso 1 1 calc R . .
C44 C 0.8336(8) 1.0087(6) 0.5686(6) 0.045(3) Uani 1 1 d . . .
H44A H 0.8287 1.0636 0.5653 0.054 Uiso 1 1 calc R . .
C45 C 0.8039(7) 0.9840(6) 0.6319(6) 0.038(2) Uani 1 1 d . . .
C46 C 0.8095(7) 0.9001(6) 0.6333(6) 0.037(2) Uani 1 1 d . . .
H46A H 0.7880 0.8816 0.6754 0.044 Uiso 1 1 calc R . .
C47 C 0.9649(8) 0.5593(7) 0.2100(6) 0.049(3) Uani 1 1 d . . .
C48 C 0.9754(13) 0.4426(9) 0.0927(11) 0.109(6) Uani 1 1 d . . .
H48A H 1.0322 0.4939 0.0906 0.131 Uiso 1 1 calc R . .
C49 C 0.879(2) 0.4058(17) 0.0164(12) 0.205(11) Uani 1 1 d . . .
H49A H 0.8564 0.4566 0.0156 0.307 Uiso 1 1 calc R . .
H49B H 0.8227 0.3586 0.0221 0.307 Uiso 1 1 calc R . .
H49C H 0.8998 0.3800 -0.0343 0.307 Uiso 1 1 calc R . .
C50 C 1.0062(17) 0.3665(13) 0.0869(15) 0.198(13) Uani 1 1 d . . .
H50A H 1.0617 0.3837 0.1332 0.298 Uiso 1 1 calc R . .
H50B H 1.0301 0.3467 0.0365 0.298 Uiso 1 1 calc R . .
H50C H 0.9483 0.3165 0.0868 0.298 Uiso 1 1 calc R . .
C51 C 0.7145(9) 1.0191(8) 0.7439(7) 0.055(3) Uani 1 1 d . . .
C52 C 0.6344(12) 1.0837(10) 0.8524(9) 0.095(5) Uani 1 1 d . . .
H52A H 0.5775 1.0238 0.8297 0.114 Uiso 1 1 calc R . .
C53 C 0.5917(17) 1.1627(12) 0.8696(13) 0.181(10) Uani 1 1 d . . .
H53A H 0.5487 1.1604 0.9091 0.271 Uiso 1 1 calc R . .
H53B H 0.5509 1.1572 0.8192 0.271 Uiso 1 1 calc R . .
H53C H 0.6483 1.2209 0.8914 0.271 Uiso 1 1 calc R . .
C54 C 0.7043(17) 1.0914(15) 0.9292(10) 0.168(9) Uani 1 1 d . . .
H54A H 0.7332 1.0421 0.9151 0.252 Uiso 1 1 calc R . .
H54B H 0.6641 1.0865 0.9701 0.252 Uiso 1 1 calc R . .
H54C H 0.7596 1.1504 0.9509 0.252 Uiso 1 1 calc R . .
S S 0.6696(2) 0.41164(19) 0.28101(18) 0.0532(8) Uani 1 1 d . . .
O13 O 0.6593(5) 0.4940(5) 0.2660(5) 0.067(2) Uani 1 1 d . . .
O15 O 0.7734(6) 0.4142(5) 0.2801(5) 0.076(3) Uani 1 1 d . . .
O14 O 0.6445(6) 0.4133(6) 0.3586(5) 0.087(3) Uani 1 1 d . . .
O16 O 0.5957(8) 0.3304(6) 0.2157(6) 0.126(4) Uani 1 1 d . . .
O17 O 0.1908(6) 0.7806(5) 0.3186(5) 0.079(2) Uani 1 1 d . . .
O18 O 0.8909(7) 0.1514(7) 0.1265(6) 0.101(3) Uani 1 1 d . . .
O19 O 0.7625(8) 0.2565(7) 0.1297(6) 0.113(3) Uani 1 1 d . . .
O20 O 0.4063(12) 0.1412(12) 1.0091(8) 0.210(7) Uani 1 1 d . . .
O21 O 0.3627(13) 0.9860(9) 0.8718(10) 0.234(9) Uani 1 1 d . . .
O22 O 0.5121(13) 0.1579(11) 0.2150(17) 0.280(13) Uani 1 1 d . . .
O23 O 0.5198(16) 0.3175(13) 0.0684(9) 0.273(10) Uani 1 1 d . . .
O24 O 0.5495(16) 0.1193(14) 0.0997(19) 0.307(12) Uani 1 1 d . . .
O25 O 0.304(3) 0.504(2) 0.8877(15) 0.184(12) Uani 0.50 1 d P . .
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'
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
N5 Fe N1 94.2(3) . . ?
N5 Fe N9 95.0(3) . . ?
N1 Fe N9 93.4(3) . . ?
N5 Fe N3 89.1(3) . . ?
N1 Fe N3 81.2(4) . . ?
N9 Fe N3 173.5(3) . . ?
N5 Fe N7 82.2(3) . . ?
N1 Fe N7 174.2(3) . . ?
N9 Fe N7 91.3(3) . . ?
N3 Fe N7 94.3(3) . . ?
N5 Fe N11 175.3(3) . . ?
N1 Fe N11 89.6(3) . . ?
N9 Fe N11 82.0(3) . . ?
N3 Fe N11 94.2(3) . . ?
N7 Fe N11 94.3(3) . . ?
C1 N1 C5 118.9(8) . . ?
C1 N1 Fe 127.4(6) . . ?
C5 N1 Fe 113.7(7) . . ?
C11 N2 C2 123.4(11) . . ?
C6 N3 C10 118.8(9) . . ?
C6 N3 Fe 116.1(7) . . ?
C10 N3 Fe 125.2(7) . . ?
C15 N4 C9 124.4(11) . . ?
C19 N5 C23 117.8(7) . . ?
C19 N5 Fe 126.9(6) . . ?
C23 N5 Fe 115.3(6) . . ?
C29 N6 C20 125.2(10) . . ?
C28 N7 C24 117.1(8) . . ?
C28 N7 Fe 128.1(6) . . ?
C24 N7 Fe 114.6(6) . . ?
C33 N8 C27 127.0(9) . . ?
C37 N9 C41 118.7(8) . . ?
C37 N9 Fe 127.4(6) . . ?
C41 N9 Fe 113.9(6) . . ?
C47 N10 C38 127.1(8) . . ?
C46 N11 C42 120.6(7) . . ?
C46 N11 Fe 125.9(6) . . ?
C42 N11 Fe 113.4(6) . . ?
C51 N12 C45 127.2(8) . . ?
C11 O2 C12 116.5(13) . . ?
C15 O4 C16 119.3(11) . . ?
C29 O6 C30 115.2(11) . . ?
C33 O8 C34 119.5(9) . . ?
C47 O10 C48 120.1(8) . . ?
C51 O12 C52 117.3(9) . . ?
N1 C1 C2 122.4(10) . . ?
C3 C2 C1 119.5(11) . . ?
C3 C2 N2 125.0(10) . . ?
C1 C2 N2 115.4(10) . . ?
C2 C3 C4 118.5(10) . . ?
C3 C4 C5 120.4(10) . . ?
N1 C5 C4 120.2(10) . . ?
N1 C5 C6 114.8(9) . . ?
C4 C5 C6 124.9(10) . . ?
N3 C6 C7 122.4(10) . . ?
N3 C6 C5 114.1(9) . . ?
C7 C6 C5 123.6(10) . . ?
C6 C7 C8 118.8(11) . . ?
C9 C8 C7 119.0(10) . . ?
C8 C9 C10 119.1(11) . . ?
C8 C9 N4 125.2(10) . . ?
C10 C9 N4 115.6(10) . . ?
N3 C10 C9 121.8(10) . . ?
O1 C11 O2 124.3(12) . . ?
O1 C11 N2 128.4(15) . . ?
O2 C11 N2 107.4(13) . . ?
C13 C12 O2 109.1(13) . . ?
C13 C12 C14 111.7(19) . . ?
O2 C12 C14 105.9(15) . . ?
O3 C15 N4 126.6(14) . . ?
O3 C15 O4 122.6(13) . . ?
N4 C15 O4 110.8(12) . . ?
O4 C16 C17 107.4(12) . . ?
O4 C16 C18 105.2(11) . . ?
C17 C16 C18 112.1(15) . . ?
N5 C19 C20 122.9(9) . . ?
C21 C20 N6 125.2(8) . . ?
C21 C20 C19 119.0(9) . . ?
N6 C20 C19 115.8(9) . . ?
C20 C21 C22 118.3(9) . . ?
C21 C22 C23 120.2(9) . . ?
N5 C23 C22 121.6(8) . . ?
N5 C23 C24 114.3(7) . . ?
C22 C23 C24 124.1(9) . . ?
C25 C24 N7 121.9(8) . . ?
C25 C24 C23 124.7(8) . . ?
N7 C24 C23 113.3(8) . . ?
C26 C25 C24 120.9(8) . . ?
C25 C26 C27 118.6(10) . . ?
C26 C27 C28 119.3(9) . . ?
C26 C27 N8 117.8(9) . . ?
C28 C27 N8 122.6(8) . . ?
N7 C28 C27 122.0(8) . . ?
O5 C29 O6 128.3(11) . . ?
O5 C29 N6 123.8(13) . . ?
O6 C29 N6 107.9(11) . . ?
C31 C30 C32 103.6(18) . . ?
C31 C30 O6 104.1(16) . . ?
C32 C30 O6 107.7(12) . . ?
O7 C33 O8 125.7(10) . . ?
O7 C33 N8 126.4(10) . . ?
O8 C33 N8 107.8(11) . . ?
C36 C34 O8 108.3(13) . . ?
C36 C34 C35 115.9(13) . . ?
O8 C34 C35 104.2(12) . . ?
N9 C37 C38 125.1(8) . . ?
N10 C38 C37 118.7(8) . . ?
N10 C38 C39 126.2(8) . . ?
C37 C38 C39 115.2(9) . . ?
C40 C39 C38 120.1(9) . . ?
C39 C40 C41 122.2(8) . . ?
N9 C41 C40 118.1(8) . . ?
N9 C41 C42 114.0(8) . . ?
C40 C41 C42 127.6(8) . . ?
N11 C42 C41 116.0(7) . . ?
N11 C42 C43 118.9(8) . . ?
C41 C42 C43 125.1(9) . . ?
C44 C43 C42 119.7(9) . . ?
C43 C44 C45 120.7(8) . . ?
N12 C45 C44 119.0(8) . . ?
N12 C45 C46 123.0(9) . . ?
C44 C45 C46 118.0(9) . . ?
N11 C46 C45 122.0(9) . . ?
O9 C47 O10 125.7(9) . . ?
O9 C47 N10 125.4(10) . . ?
O10 C47 N10 108.9(9) . . ?
C50 C48 O10 111.9(15) . . ?
C50 C48 C49 105.8(16) . . ?
O10 C48 C49 104.9(14) . . ?
O11 C51 O12 126.4(10) . . ?
O11 C51 N12 124.8(10) . . ?
O12 C51 N12 108.8(10) . . ?
O12 C52 C53 104.4(12) . . ?
O12 C52 C54 109.4(12) . . ?
C53 C52 C54 111.9(15) . . ?
O15 S O14 111.3(5) . . ?
O15 S O16 111.9(6) . . ?
O14 S O16 108.7(6) . . ?
O15 S O13 107.3(4) . . ?
O14 S O13 110.3(5) . . ?
O16 S O13 107.1(6) . . ?
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
Fe N5 1.955(7) . ?
Fe N1 1.965(8) . ?
Fe N9 1.965(8) . ?
Fe N3 1.972(8) . ?
Fe N7 1.976(8) . ?
Fe N11 1.991(7) . ?
N1 C1 1.339(12) . ?
N1 C5 1.381(12) . ?
N2 C11 1.364(14) . ?
N2 C2 1.422(14) . ?
N3 C6 1.328(12) . ?
N3 C10 1.388(12) . ?
N4 C15 1.316(14) . ?
N4 C9 1.417(14) . ?
N5 C19 1.335(11) . ?
N5 C23 1.365(11) . ?
N6 C29 1.381(13) . ?
N6 C20 1.409(12) . ?
N7 C28 1.360(11) . ?
N7 C24 1.380(10) . ?
N8 C33 1.350(13) . ?
N8 C27 1.405(12) . ?
N9 C37 1.308(10) . ?
N9 C41 1.380(10) . ?
N10 C47 1.358(11) . ?
N10 C38 1.359(11) . ?
N11 C46 1.334(10) . ?
N11 C42 1.348(11) . ?
N12 C51 1.363(12) . ?
N12 C45 1.363(11) . ?
O1 C11 1.196(15) . ?
O2 C11 1.338(16) . ?
O2 C12 1.488(15) . ?
O3 C15 1.222(14) . ?
O4 C15 1.321(15) . ?
O4 C16 1.475(14) . ?
O5 C29 1.221(14) . ?
O6 C29 1.311(15) . ?
O6 C30 1.487(14) . ?
O7 C33 1.198(13) . ?
O8 C33 1.346(13) . ?
O8 C34 1.492(14) . ?
O9 C47 1.222(11) . ?
O10 C47 1.314(11) . ?
O10 C48 1.410(14) . ?
O11 C51 1.222(12) . ?
O12 C51 1.329(12) . ?
O12 C52 1.490(14) . ?
C1 C2 1.401(13) . ?
C2 C3 1.376(14) . ?
C3 C4 1.393(16) . ?
C4 C5 1.399(14) . ?
C5 C6 1.440(14) . ?
C6 C7 1.402(14) . ?
C7 C8 1.423(16) . ?
C8 C9 1.374(16) . ?
C9 C10 1.401(13) . ?
C12 C13 1.46(2) . ?
C12 C14 1.51(2) . ?
C16 C17 1.478(19) . ?
C16 C18 1.504(19) . ?
C19 C20 1.414(11) . ?
C20 C21 1.377(13) . ?
C21 C22 1.387(14) . ?
C22 C23 1.396(12) . ?
C23 C24 1.475(12) . ?
C24 C25 1.374(13) . ?
C25 C26 1.360(13) . ?
C26 C27 1.389(13) . ?
C27 C28 1.403(13) . ?
C30 C31 1.42(3) . ?
C30 C32 1.47(2) . ?
C34 C36 1.46(2) . ?
C34 C35 1.51(2) . ?
C37 C38 1.410(12) . ?
C38 C39 1.415(12) . ?
C39 C40 1.316(12) . ?
C40 C41 1.421(13) . ?
C41 C42 1.441(12) . ?
C42 C43 1.442(12) . ?
C43 C44 1.344(12) . ?
C44 C45 1.379(12) . ?
C45 C46 1.404(11) . ?
C48 C50 1.40(2) . ?
C48 C49 1.62(2) . ?
C52 C53 1.522(18) . ?
C52 C54 1.53(2) . ?
S O15 1.429(7) . ?
S O14 1.448(8) . ?
S O16 1.455(9) . ?
S O13 1.497(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10A O15 0.87 1.93 2.788(11) 166.8 .
N6 H6A O14 0.87 2.08 2.881(11) 153.7 .
N2 H2A O13 0.87 1.96 2.792(11) 158.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe N1 C1 -87.8(7) . . . . ?
N9 Fe N1 C1 7.5(7) . . . . ?
N3 Fe N1 C1 -176.2(7) . . . . ?
N7 Fe N1 C1 -138(3) . . . . ?
N11 Fe N1 C1 89.5(7) . . . . ?
N5 Fe N1 C5 92.8(6) . . . . ?
N9 Fe N1 C5 -171.9(6) . . . . ?
N3 Fe N1 C5 4.4(6) . . . . ?
N7 Fe N1 C5 43(3) . . . . ?
N11 Fe N1 C5 -89.9(6) . . . . ?
N5 Fe N3 C6 -97.1(7) . . . . ?
N1 Fe N3 C6 -2.8(6) . . . . ?
N9 Fe N3 C6 32(3) . . . . ?
N7 Fe N3 C6 -179.2(6) . . . . ?
N11 Fe N3 C6 86.2(7) . . . . ?
N5 Fe N3 C10 83.9(7) . . . . ?
N1 Fe N3 C10 178.3(7) . . . . ?
N9 Fe N3 C10 -147(3) . . . . ?
N7 Fe N3 C10 1.9(7) . . . . ?
N11 Fe N3 C10 -92.7(7) . . . . ?
N1 Fe N5 C19 7.9(8) . . . . ?
N9 Fe N5 C19 -86.0(7) . . . . ?
N3 Fe N5 C19 89.0(8) . . . . ?
N7 Fe N5 C19 -176.6(8) . . . . ?
N11 Fe N5 C19 -136(4) . . . . ?
N1 Fe N5 C23 -169.9(6) . . . . ?
N9 Fe N5 C23 96.3(6) . . . . ?
N3 Fe N5 C23 -88.8(7) . . . . ?
N7 Fe N5 C23 5.6(6) . . . . ?
N11 Fe N5 C23 46(4) . . . . ?
N5 Fe N7 C28 -179.4(8) . . . . ?
N1 Fe N7 C28 -129(3) . . . . ?
N9 Fe N7 C28 85.8(8) . . . . ?
N3 Fe N7 C28 -90.9(8) . . . . ?
N11 Fe N7 C28 3.6(8) . . . . ?
N5 Fe N7 C24 -4.9(6) . . . . ?
N1 Fe N7 C24 46(3) . . . . ?
N9 Fe N7 C24 -99.7(6) . . . . ?
N3 Fe N7 C24 83.6(7) . . . . ?
N11 Fe N7 C24 178.2(6) . . . . ?
N5 Fe N9 C37 10.2(8) . . . . ?
N1 Fe N9 C37 -84.3(7) . . . . ?
N3 Fe N9 C37 -118(3) . . . . ?
N7 Fe N9 C37 92.4(7) . . . . ?
N11 Fe N9 C37 -173.4(7) . . . . ?
N5 Fe N9 C41 -169.2(6) . . . . ?
N1 Fe N9 C41 96.3(6) . . . . ?
N3 Fe N9 C41 62(3) . . . . ?
N7 Fe N9 C41 -87.0(6) . . . . ?
N11 Fe N9 C41 7.1(6) . . . . ?
N5 Fe N11 C46 -139(4) . . . . ?
N1 Fe N11 C46 77.2(7) . . . . ?
N9 Fe N11 C46 170.7(7) . . . . ?
N3 Fe N11 C46 -4.0(7) . . . . ?
N7 Fe N11 C46 -98.6(7) . . . . ?
N5 Fe N11 C42 46(4) . . . . ?
N1 Fe N11 C42 -98.1(6) . . . . ?
N9 Fe N11 C42 -4.6(6) . . . . ?
N3 Fe N11 C42 -179.2(6) . . . . ?
N7 Fe N11 C42 86.1(6) . . . . ?
C5 N1 C1 C2 1.2(12) . . . . ?
Fe N1 C1 C2 -178.2(6) . . . . ?
N1 C1 C2 C3 0.1(14) . . . . ?
N1 C1 C2 N2 -177.8(8) . . . . ?
C11 N2 C2 C3 23.2(16) . . . . ?
C11 N2 C2 C1 -158.9(9) . . . . ?
C1 C2 C3 C4 -1.3(15) . . . . ?
N2 C2 C3 C4 176.4(10) . . . . ?
C2 C3 C4 C5 1.2(16) . . . . ?
C1 N1 C5 C4 -1.3(13) . . . . ?
Fe N1 C5 C4 178.1(7) . . . . ?
C1 N1 C5 C6 175.2(7) . . . . ?
Fe N1 C5 C6 -5.3(10) . . . . ?
C3 C4 C5 N1 0.1(15) . . . . ?
C3 C4 C5 C6 -176.1(10) . . . . ?
C10 N3 C6 C7 -0.8(13) . . . . ?
Fe N3 C6 C7 -179.8(8) . . . . ?
C10 N3 C6 C5 179.7(8) . . . . ?
Fe N3 C6 C5 0.7(10) . . . . ?
N1 C5 C6 N3 3.1(12) . . . . ?
C4 C5 C6 N3 179.4(9) . . . . ?
N1 C5 C6 C7 -176.5(9) . . . . ?
C4 C5 C6 C7 -0.1(16) . . . . ?
N3 C6 C7 C8 1.9(15) . . . . ?
C5 C6 C7 C8 -178.7(9) . . . . ?
C6 C7 C8 C9 -2.7(16) . . . . ?
C7 C8 C9 C10 2.4(16) . . . . ?
C7 C8 C9 N4 179.1(10) . . . . ?
C15 N4 C9 C8 -6.1(17) . . . . ?
C15 N4 C9 C10 170.7(10) . . . . ?
C6 N3 C10 C9 0.6(13) . . . . ?
Fe N3 C10 C9 179.4(7) . . . . ?
C8 C9 C10 N3 -1.4(15) . . . . ?
N4 C9 C10 N3 -178.4(8) . . . . ?
C12 O2 C11 O1 6(2) . . . . ?
C12 O2 C11 N2 -174.2(10) . . . . ?
C2 N2 C11 O1 -6(2) . . . . ?
C2 N2 C11 O2 175.2(9) . . . . ?
C11 O2 C12 C13 76(2) . . . . ?
C11 O2 C12 C14 -163.3(14) . . . . ?
C9 N4 C15 O3 -3(2) . . . . ?
C9 N4 C15 O4 176.6(9) . . . . ?
C16 O4 C15 O3 -2.8(19) . . . . ?
C16 O4 C15 N4 177.6(10) . . . . ?
C15 O4 C16 C17 -117.9(14) . . . . ?
C15 O4 C16 C18 122.6(14) . . . . ?
C23 N5 C19 C20 1.6(13) . . . . ?
Fe N5 C19 C20 -176.2(7) . . . . ?
C29 N6 C20 C21 29.5(16) . . . . ?
C29 N6 C20 C19 -151.0(10) . . . . ?
N5 C19 C20 C21 2.6(15) . . . . ?
N5 C19 C20 N6 -176.9(8) . . . . ?
N6 C20 C21 C22 176.1(9) . . . . ?
C19 C20 C21 C22 -3.4(15) . . . . ?
C20 C21 C22 C23 0.1(16) . . . . ?
C19 N5 C23 C22 -5.0(14) . . . . ?
Fe N5 C23 C22 173.0(8) . . . . ?
C19 N5 C23 C24 176.7(8) . . . . ?
Fe N5 C23 C24 -5.3(10) . . . . ?
C21 C22 C23 N5 4.2(16) . . . . ?
C21 C22 C23 C24 -177.6(9) . . . . ?
C28 N7 C24 C25 -4.7(14) . . . . ?
Fe N7 C24 C25 -179.9(7) . . . . ?
C28 N7 C24 C23 178.5(8) . . . . ?
Fe N7 C24 C23 3.3(10) . . . . ?
N5 C23 C24 C25 -175.4(9) . . . . ?
C22 C23 C24 C25 6.2(16) . . . . ?
N5 C23 C24 N7 1.3(12) . . . . ?
C22 C23 C24 N7 -177.1(9) . . . . ?
N7 C24 C25 C26 5.5(16) . . . . ?
C23 C24 C25 C26 -178.1(10) . . . . ?
C24 C25 C26 C27 -3.2(17) . . . . ?
C25 C26 C27 C28 0.4(16) . . . . ?
C25 C26 C27 N8 175.0(10) . . . . ?
C33 N8 C27 C26 169.9(11) . . . . ?
C33 N8 C27 C28 -15.7(17) . . . . ?
C24 N7 C28 C27 1.9(13) . . . . ?
Fe N7 C28 C27 176.3(7) . . . . ?
C26 C27 C28 N7 0.2(15) . . . . ?
N8 C27 C28 N7 -174.1(9) . . . . ?
C30 O6 C29 O5 11(2) . . . . ?
C30 O6 C29 N6 -169.9(11) . . . . ?
C20 N6 C29 O5 -7.2(18) . . . . ?
C20 N6 C29 O6 173.4(9) . . . . ?
C29 O6 C30 C31 -133.1(16) . . . . ?
C29 O6 C30 C32 117.2(17) . . . . ?
C34 O8 C33 O7 -4.6(19) . . . . ?
C34 O8 C33 N8 178.7(11) . . . . ?
C27 N8 C33 O7 1(2) . . . . ?
C27 N8 C33 O8 177.4(9) . . . . ?
C33 O8 C34 C36 -84.8(14) . . . . ?
C33 O8 C34 C35 151.3(12) . . . . ?
C41 N9 C37 C38 -2.1(13) . . . . ?
Fe N9 C37 C38 178.5(7) . . . . ?
C47 N10 C38 C37 -157.5(9) . . . . ?
C47 N10 C38 C39 22.1(15) . . . . ?
N9 C37 C38 N10 -173.2(8) . . . . ?
N9 C37 C38 C39 7.2(13) . . . . ?
N10 C38 C39 C40 173.4(9) . . . . ?
C37 C38 C39 C40 -7.0(14) . . . . ?
C38 C39 C40 C41 2.2(15) . . . . ?
C37 N9 C41 C40 -3.3(12) . . . . ?
Fe N9 C41 C40 176.1(7) . . . . ?
C37 N9 C41 C42 172.2(8) . . . . ?
Fe N9 C41 C42 -8.4(9) . . . . ?
C39 C40 C41 N9 3.3(14) . . . . ?
C39 C40 C41 C42 -171.5(10) . . . . ?
C46 N11 C42 C41 -174.2(8) . . . . ?
Fe N11 C42 C41 1.3(10) . . . . ?
C46 N11 C42 C43 4.2(12) . . . . ?
Fe N11 C42 C43 179.7(7) . . . . ?
N9 C41 C42 N11 4.6(12) . . . . ?
C40 C41 C42 N11 179.6(9) . . . . ?
N9 C41 C42 C43 -173.7(8) . . . . ?
C40 C41 C42 C43 1.3(16) . . . . ?
N11 C42 C43 C44 -4.7(14) . . . . ?
C41 C42 C43 C44 173.6(9) . . . . ?
C42 C43 C44 C45 3.5(15) . . . . ?
C51 N12 C45 C44 164.0(10) . . . . ?
C51 N12 C45 C46 -14.3(15) . . . . ?
C43 C44 C45 N12 179.7(9) . . . . ?
C43 C44 C45 C46 -1.9(14) . . . . ?
C42 N11 C46 C45 -2.7(13) . . . . ?
Fe N11 C46 C45 -177.7(6) . . . . ?
N12 C45 C46 N11 179.7(8) . . . . ?
C44 C45 C46 N11 1.4(13) . . . . ?
C48 O10 C47 O9 3.1(19) . . . . ?
C48 O10 C47 N10 -179.4(12) . . . . ?
C38 N10 C47 O9 5.0(17) . . . . ?
C38 N10 C47 O10 -172.6(9) . . . . ?
C47 O10 C48 C50 133.4(15) . . . . ?
C47 O10 C48 C49 -112.4(13) . . . . ?
C52 O12 C51 O11 -1.2(17) . . . . ?
C52 O12 C51 N12 177.2(10) . . . . ?
C45 N12 C51 O11 -3.5(17) . . . . ?
C45 N12 C51 O12 178.0(9) . . . . ?
C51 O12 C52 C53 -157.8(13) . . . . ?
C51 O12 C52 C54 82.3(15) . . . . ?
