#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306004.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_4306004
loop_
_publ_author_name
'Rebecca J. Warr'
'Anthony C. Willis'
'S. Bruce Wild'
_publ_contact_author_address
;
Research School of Chemistry,
Institute of Advanced Studies,
The Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' sbw@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' S. Bruce Wild '
_publ_contact_author_phone       ' 61 2 6125 4236 '
_publ_section_title
;
Inorganic Asymmetric Synthesis: Diastereoselective Syntheses of Mono- and
Dinuclear Complexes Containing Octahedral, Two-Bladed Propeller,
Bis(pyridine-2-aldehyde 2'-pyridylhydrazone)iron(II) Stereocenters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9351
_journal_page_last               9362
_journal_paper_doi               10.1021/ic800936d
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' C94 H88 Fe2 N16 O8 4+, (C6 H5 O3 S -)4, C2 H6 O, 5.65(C H4 O), H2 O '
_chemical_formula_sum            'C125.65 H138.6 Fe2 N16 O27.65 S4'
_chemical_formula_weight         2555.3
_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
_audit_creation_date             05-21-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-04-22 - Report on C125.65 H138.6 Fe2 N16 O27.65 S4
             by Anthony C. Willis
             for Rebecca J. Warr and S. Bruce Wild

2005-04-22 - passes checkcif tests with warnings  
2008-05-19 - start to put 3 cifs together for paper
;
_cell_angle_alpha                94.4353(11)
_cell_angle_beta                 94.9183(10)
_cell_angle_gamma                105.3598(9)
_cell_formula_units_Z            2
_cell_length_a                   16.8888(3)
_cell_length_b                   18.8087(3)
_cell_length_c                   20.6913(3)
_cell_measurement_reflns_used    175089
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     6280.29(18)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_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            107985
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.231
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2683.4
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         12142
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          .046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.85 1.17 1.95 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1266
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1030
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12142
_reflns_number_total             22240
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic800936d_si_001_2.cif
_cod_data_source_block           wil0502
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6280.29(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C125.65 H138.6 Fe2 N16 O27.65 S4 '
_cod_database_code               4306004
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.68967(5) 0.90743(5) 0.44249(4) 0.0435 1.0000 Uani . . . . . .
Fe2 Fe 0.90004(5) 0.53953(5) 0.79344(5) 0.0496 1.0000 Uani . . . . . .
S51 S 0.98597(11) 0.19972(10) 0.53733(11) 0.0641 1.0000 Uani . . . . . .
S52 S 0.8003(2) 0.5037(2) 1.06867(17) 0.1248 1.0000 Uani . . . . . .
S531 S 0.5798(2) 0.1183(2) 0.77206(16) 0.0878(9) 0.759(5) Uiso D . P . . .
S541 S 0.5127(5) 0.4933(4) 0.6142(4) 0.0992(13) 0.345(4) Uiso D . P . . .
S551 S 0.5014(4) 0.4403(4) 0.6507(3) 0.0992(13) 0.394(4) Uiso D . P . . .
S561 S 0.4507(6) 0.4073(4) 0.7717(5) 0.0992(13) 0.260(4) Uiso D . P . . .
S571 S 0.5740(6) 0.0790(8) 0.7766(4) 0.0878(9) 0.242(5) Uiso D . P . . .
O117 O 0.7396(3) 0.8278(2) 0.60634(19) 0.0472 1.0000 Uani . . . . . .
O119 O 0.8695(3) 0.8223(2) 0.6325(2) 0.0560 1.0000 Uani . . . . . .
O217 O 0.9162(3) 0.7151(2) 0.9190(2) 0.0552 1.0000 Uani . . . . . .
O219 O 1.0340(4) 0.7246(3) 0.9816(3) 0.0833 1.0000 Uani . . . . . .
O317 O 0.5374(2) 0.9029(2) 0.5807(2) 0.0495 1.0000 Uani . . . . . .
O319 O 0.4171(3) 0.8865(3) 0.5184(2) 0.0687 1.0000 Uani . . . . . .
O417 O 0.8144(3) 0.6888(2) 0.7270(2) 0.0501 1.0000 Uani . . . . . .
O419 O 0.7121(3) 0.6481(2) 0.6459(2) 0.0541 1.0000 Uani . . . . . .
O511 O 0.9465(3) 0.1761(3) 0.4714(3) 0.0811 1.0000 Uani . . . . . .
O512 O 1.0065(3) 0.1382(3) 0.5672(3) 0.0842 1.0000 Uani . . . . . .
O513 O 1.0538(4) 0.2645(3) 0.5432(4) 0.1040 1.0000 Uani . . . . . .
O521 O 0.8681(3) 0.5080(4) 1.0331(3) 0.0887 1.0000 Uani . . . . . .
O522 O 0.7967(7) 0.5799(6) 1.0896(6) 0.1951 1.0000 Uani . . . . . .
O523 O 0.8019(6) 0.4598(8) 1.1216(5) 0.1923 1.0000 Uani . . . . . .
O531 O 0.5595(6) 0.1728(6) 0.7329(5) 0.1198(19) 0.759(5) Uiso D . P . . .
O532 O 0.5533(6) 0.0489(6) 0.7290(5) 0.1198(19) 0.759(5) Uiso D . P . . .
O533 O 0.6640(6) 0.1397(6) 0.8021(5) 0.1198(19) 0.759(5) Uiso D . P . . .
O541 O 0.5200(16) 0.5203(13) 0.6795(9) 0.136(2) 0.345(4) Uiso D . P . . .
O542 O 0.5672(7) 0.4521(6) 0.6090(5) 0.136(2) 0.345(4) Uiso D . P . . .
O543 O 0.5164(15) 0.5569(11) 0.5834(11) 0.136(2) 0.345(4) Uiso D . P . . .
O551 O 0.5013(15) 0.4985(11) 0.6993(10) 0.136(2) 0.394(4) Uiso D . P . . .
O552 O 0.5672(7) 0.4521(6) 0.6090(5) 0.136(2) 0.394(4) Uiso D . P . . .
O553 O 0.4985(13) 0.3771(10) 0.6843(10) 0.136(2) 0.394(4) Uiso D . P . . .
O561 O 0.5026(17) 0.4543(16) 0.7307(14) 0.136(2) 0.260(4) Uiso D . P . . .
O562 O 0.4267(18) 0.4525(15) 0.8190(12) 0.136(2) 0.260(4) Uiso D . P . . .
O563 O 0.4713(18) 0.3480(13) 0.8011(14) 0.136(2) 0.260(4) Uiso D . P . . .
O571 O 0.5528(18) 0.0019(12) 0.7635(15) 0.1198(19) 0.242(5) Uiso D . P . . .
O572 O 0.5656(19) 0.1139(18) 0.7162(11) 0.1198(19) 0.242(5) Uiso D . P . . .
O573 O 0.6548(13) 0.0979(18) 0.8109(14) 0.1198(19) 0.242(5) Uiso D . P . . .
O601 O 0.2639(11) 0.7238(10) 0.9193(10) 0.261(7) 1.0000 Uiso . . . . . .
O602 O 0.9653(7) 0.6394(6) 0.5627(5) 0.157(3) 1.0000 Uiso . . . . . .
O605 O 0.0529(13) 0.2810(11) 0.828(1) 0.280(8) 1.0000 Uiso . . . . . .
O606 O 1.0298(3) 0.9635(3) 0.5749(2) 0.0593(11) 1.0000 Uiso . . . . . .
O607 O 0.6934(6) 0.3952(6) 0.5898(5) 0.150(3) 1.0000 Uiso . . . . . .
O608 O 0.6283(9) 0.3162(8) 0.7105(7) 0.115(4) 0.6500 Uiso . . . . . .
O702 O 0.3183(19) 0.9009(17) 0.8435(15) 0.239(12) 0.5000 Uiso . . . . . .
O703 O 0.3053(18) 0.8297(17) 0.9130(15) 0.222(11) 0.5000 Uiso . . . . . .
O801 O 0.3524(13) 0.3286(12) 0.9410(9) 0.271(8) 1.0000 Uiso . . . . . .
N101 N 0.7105(3) 1.0012(3) 0.3997(2) 0.0480 1.0000 Uani . . . . . .
N107 N 0.5712(3) 0.9526(3) 0.3662(3) 0.0611 1.0000 Uani . . . . . .
N108 N 0.5811(3) 0.8994(3) 0.4052(2) 0.0520 1.0000 Uani . . . . . .
N115 N 0.6262(3) 0.8096(3) 0.4758(2) 0.0436 1.0000 Uani . . . . . .
N201 N 0.9569(4) 0.4938(3) 0.7284(4) 0.0673 1.0000 Uani . . . . . .
N207 N 0.8294(4) 0.4732(3) 0.6699(3) 0.0726 1.0000 Uani . . . . . .
N208 N 0.8130(3) 0.5067(3) 0.7255(3) 0.0564 1.0000 Uani . . . . . .
N215 N 0.8080(3) 0.5722(3) 0.8374(3) 0.0493 1.0000 Uani . . . . . .
N301 N 0.7110(3) 0.8516(3) 0.3630(2) 0.0525 1.0000 Uani . . . . . .
N307 N 0.8393(3) 0.8810(3) 0.4206(3) 0.0564 1.0000 Uani . . . . . .
N308 N 0.8030(3) 0.9166(3) 0.4640(2) 0.0437 1.0000 Uani . . . . . .
N315 N 0.7112(3) 0.9689(3) 0.5331(2) 0.0407 1.0000 Uani . . . . . .
N401 N 0.8719(3) 0.4452(3) 0.8334(3) 0.0579 1.0000 Uani . . . . . .
N407 N 0.9902(3) 0.5068(3) 0.9008(3) 0.0630 1.0000 Uani . . . . . .
N408 N 0.9900(3) 0.5600(3) 0.8589(3) 0.0540 1.0000 Uani . . . . . .
N415 N 0.9653(3) 0.6430(3) 0.7722(2) 0.0444 1.0000 Uani . . . . . .
C102 C 0.7788(4) 1.0565(4) 0.4020(3) 0.0550 1.0000 Uani . . . . . .
C103 C 0.7841(4) 1.1180(4) 0.3678(3) 0.0584 1.0000 Uani . . . . . .
C104 C 0.7165(5) 1.1207(4) 0.3280(4) 0.0651 1.0000 Uani . . . . . .
C105 C 0.6434(5) 1.0659(4) 0.3249(3) 0.0603 1.0000 Uani . . . . . .
C106 C 0.6418(4) 1.0062(4) 0.3629(3) 0.0549 1.0000 Uani . . . . . .
C109 C 0.5209(4) 0.8406(4) 0.4095(3) 0.0561 1.0000 Uani . . . . . .
C110 C 0.5442(4) 0.7895(4) 0.4507(3) 0.0501 1.0000 Uani . . . . . .
C111 C 0.4873(4) 0.7273(4) 0.4644(3) 0.0568 1.0000 Uani . . . . . .
C112 C 0.5128(5) 0.6814(4) 0.5070(4) 0.0631 1.0000 Uani . . . . . .
C113 C 0.5938(4) 0.7010(4) 0.5321(3) 0.0558 1.0000 Uani . . . . . .
C114 C 0.6496(4) 0.7637(3) 0.5164(3) 0.0453 1.0000 Uani . . . . . .
C116 C 0.7369(4) 0.7817(3) 0.5465(3) 0.0451 1.0000 Uani . . . . . .
C118 C 0.8101(4) 0.8425(3) 0.6465(3) 0.0456 1.0000 Uani . . . . . .
C120 C 0.8067(4) 0.8875(3) 0.7082(3) 0.0467 1.0000 Uani . . . . . .
C121 C 0.8785(4) 0.9087(3) 0.7535(3) 0.0512 1.0000 Uani . . . . . .
C122 C 0.8786(5) 0.9556(3) 0.8082(3) 0.0580 1.0000 Uani . . . . . .
C123 C 0.9506(5) 0.9894(4) 0.8612(4) 0.0683 1.0000 Uani . . . . . .
C124 C 0.9062(6) 1.0196(4) 0.9155(4) 0.0803 1.0000 Uani . . . . . .
C125 C 0.8267(7) 1.0339(4) 0.8818(4) 0.0864 1.0000 Uani . . . . . .
C126 C 0.8430(8) 1.1130(4) 0.8622(5) 0.1193 1.0000 Uani . . . . . .
C127 C 0.7560(7) 1.0179(6) 0.9237(5) 0.1025 1.0000 Uani . . . . . .
C128 C 0.8107(5) 0.9794(4) 0.8197(3) 0.0639 1.0000 Uani . . . . . .
C129 C 0.7390(5) 0.9569(4) 0.7769(3) 0.0596 1.0000 Uani . . . . . .
C130 C 0.7369(4) 0.9102(3) 0.7208(3) 0.0486 1.0000 Uani . . . . . .
C202 C 1.0355(5) 0.4881(4) 0.7338(5) 0.0842 1.0000 Uani . . . . . .
C203 C 1.0649(7) 0.4524(5) 0.6831(8) 0.1262 1.0000 Uani . . . . . .
C204 C 1.0148(8) 0.4244(6) 0.6267(8) 0.1416 1.0000 Uani . . . . . .
C205 C 0.9363(7) 0.4313(5) 0.6205(6) 0.1203 1.0000 Uani . . . . . .
C206 C 0.9078(5) 0.4666(4) 0.6719(5) 0.0798 1.0000 Uani . . . . . .
C209 C 0.7395(4) 0.5107(4) 0.7349(4) 0.0605 1.0000 Uani . . . . . .
C210 C 0.7343(4) 0.5456(4) 0.7983(4) 0.0576 1.0000 Uani . . . . . .
C211 C 0.6591(4) 0.5523(4) 0.8159(5) 0.0678 1.0000 Uani . . . . . .
C212 C 0.6577(5) 0.5861(5) 0.8771(5) 0.0790 1.0000 Uani . . . . . .
C213 C 0.7305(6) 0.6147(5) 0.9167(4) 0.0731 1.0000 Uani . . . . . .
C214 C 0.8050(4) 0.6073(4) 0.8958(4) 0.0590 1.0000 Uani . . . . . .
C216 C 0.8832(5) 0.6416(4) 0.9397(3) 0.0599 1.0000 Uani . . . . . .
C218 C 0.9931(5) 0.7515(4) 0.9462(3) 0.0566 1.0000 Uani . . . . . .
C220 C 1.0211(4) 0.8264(4) 0.9251(3) 0.0516 1.0000 Uani . . . . . .
C221 C 0.9663(5) 0.8653(4) 0.9012(3) 0.0527 1.0000 Uani . . . . . .
C222 C 0.9980(5) 0.9359(4) 0.8842(3) 0.0618 1.0000 Uani . . . . . .
C224 C 1.0203(6) 1.0487(4) 0.8351(5) 0.0945 1.0000 Uani . . . . . .
C225 C 1.1050(7) 1.0446(5) 0.8681(5) 0.1073 1.0000 Uani . . . . . .
C226 C 1.1312(8) 1.1015(5) 0.9305(6) 0.1426 1.0000 Uani . . . . . .
C227 C 1.1704(7) 1.0559(8) 0.8225(6) 0.1425 1.0000 Uani . . . . . .
C228 C 1.0832(5) 0.9672(4) 0.8888(4) 0.0739 1.0000 Uani . . . . . .
C229 C 1.1381(5) 0.9288(4) 0.9121(4) 0.0703 1.0000 Uani . . . . . .
C230 C 1.1059(5) 0.8586(4) 0.9318(3) 0.0647 1.0000 Uani . . . . . .
C302 C 0.6590(5) 0.8190(5) 0.3089(3) 0.0708 1.0000 Uani . . . . . .
C303 C 0.6836(6) 0.7812(6) 0.2591(4) 0.0895 1.0000 Uani . . . . . .
C304 C 0.7632(6) 0.7750(6) 0.2624(4) 0.0884 1.0000 Uani . . . . . .
C305 C 0.8171(5) 0.8080(5) 0.3159(4) 0.0737 1.0000 Uani . . . . . .
C306 C 0.7890(4) 0.8462(4) 0.3654(3) 0.0532 1.0000 Uani . . . . . .
C309 C 0.8444(4) 0.9585(4) 0.5152(3) 0.0484 1.0000 Uani . . . . . .
C310 C 0.7931(3) 0.9897(3) 0.5546(3) 0.0421 1.0000 Uani . . . . . .
C311 C 0.8269(4) 1.0372(3) 0.6108(3) 0.0503 1.0000 Uani . . . . . .
C312 C 0.7742(5) 1.0637(4) 0.6468(3) 0.0565 1.0000 Uani . . . . . .
C313 C 0.6913(4) 1.0417(4) 0.6277(3) 0.0527 1.0000 Uani . . . . . .
C314 C 0.6604(4) 0.9945(3) 0.5703(3) 0.0428 1.0000 Uani . . . . . .
C316 C 0.5707(4) 0.9698(4) 0.5502(3) 0.0486 1.0000 Uani . . . . . .
C318 C 0.4569(4) 0.8672(4) 0.5617(3) 0.0508 1.0000 Uani . . . . . .
C320 C 0.4257(4) 0.8045(4) 0.5991(3) 0.0489 1.0000 Uani . . . . . .
C321 C 0.4674(3) 0.7948(3) 0.6568(3) 0.0416 1.0000 Uani . . . . . .
C322 C 0.4312(4) 0.7357(3) 0.6906(3) 0.0457 1.0000 Uani . . . . . .
C323 C 0.4628(4) 0.7181(4) 0.7566(3) 0.0518 1.0000 Uani . . . . . .
C324 C 0.4061(4) 0.6381(4) 0.7591(4) 0.0654 1.0000 Uani . . . . . .
C325 C 0.3261(4) 0.6285(4) 0.7119(4) 0.0667 1.0000 Uani . . . . . .
C326 C 0.2565(4) 0.6458(5) 0.7483(4) 0.0744 1.0000 Uani . . . . . .
C327 C 0.2936(5) 0.5491(5) 0.6750(5) 0.0930 1.0000 Uani . . . . . .
C328 C 0.3544(4) 0.6862(4) 0.6669(4) 0.0546 1.0000 Uani . . . . . .
C329 C 0.3146(4) 0.6961(4) 0.6080(4) 0.0635 1.0000 Uani . . . . . .
C330 C 0.3483(4) 0.7550(4) 0.5757(4) 0.0632 1.0000 Uani . . . . . .
C402 C 0.8076(4) 0.3830(4) 0.8155(4) 0.0633 1.0000 Uani . . . . . .
C403 C 0.8009(5) 0.3199(4) 0.8461(5) 0.0818 1.0000 Uani . . . . . .
C404 C 0.8588(5) 0.3199(4) 0.8996(5) 0.0816 1.0000 Uani . . . . . .
C405 C 0.9224(5) 0.3816(4) 0.9187(5) 0.0722 1.0000 Uani . . . . . .
C406 C 0.9272(4) 0.4437(4) 0.8850(4) 0.0626 1.0000 Uani . . . . . .
C409 C 1.0515(4) 0.6178(4) 0.8595(4) 0.0562 1.0000 Uani . . . . . .
C410 C 1.0386(4) 0.6663(3) 0.8104(3) 0.0451 1.0000 Uani . . . . . .
C411 C 1.0990(4) 0.7315(3) 0.8045(3) 0.0514 1.0000 Uani . . . . . .
C412 C 1.0824(4) 0.7755(4) 0.7567(4) 0.0568 1.0000 Uani . . . . . .
C413 C 1.0092(4) 0.7528(3) 0.7180(3) 0.0527 1.0000 Uani . . . . . .
C414 C 0.9513(4) 0.6874(3) 0.7265(3) 0.0470 1.0000 Uani . . . . . .
C416 C 0.8701(4) 0.6671(4) 0.6854(3) 0.0521 1.0000 Uani . . . . . .
C418 C 0.7360(4) 0.6785(3) 0.6999(3) 0.0451 1.0000 Uani . . . . . .
C420 C 0.6858(4) 0.7086(3) 0.7441(3) 0.0438 1.0000 Uani . . . . . .
C421 C 0.6024(4) 0.6973(3) 0.7257(3) 0.0447 1.0000 Uani . . . . . .
C422 C 0.5542(4) 0.7250(3) 0.7668(3) 0.0463 1.0000 Uani . . . . . .
C424 C 0.4544(5) 0.7748(4) 0.8126(3) 0.0644 1.0000 Uani . . . . . .
C425 C 0.5275(5) 0.7852(5) 0.8644(4) 0.0731 1.0000 Uani . . . . . .
C426 C 0.5059(6) 0.7317(7) 0.9180(4) 0.1023 1.0000 Uani . . . . . .
C427 C 0.5572(6) 0.8654(6) 0.8978(5) 0.0996 1.0000 Uani . . . . . .
C428 C 0.5910(5) 0.7632(4) 0.8262(3) 0.0562 1.0000 Uani . . . . . .
C429 C 0.6742(5) 0.7756(4) 0.8454(3) 0.0601 1.0000 Uani . . . . . .
C430 C 0.7224(4) 0.7481(3) 0.8036(3) 0.0505 1.0000 Uani . . . . . .
C511 C 0.9123(4) 0.2224(4) 0.5848(3) 0.0553(16) 1.0000 Uiso . . . . . .
C512 C 0.8329(4) 0.2177(4) 0.5561(4) 0.0613(18) 1.0000 Uiso . . . . . .
C513 C 0.7766(5) 0.2351(5) 0.5957(4) 0.075(2) 1.0000 Uiso . . . . . .
C514 C 0.7978(5) 0.2574(5) 0.6603(4) 0.077(2) 1.0000 Uiso . . . . . .
C515 C 0.8757(6) 0.2608(5) 0.6890(5) 0.083(2) 1.0000 Uiso . . . . . .
C516 C 0.9331(5) 0.2440(5) 0.6497(4) 0.077(2) 1.0000 Uiso . . . . . .
C521 C 0.7079(6) 0.4600(5) 1.0113(5) 0.083(2) 1.0000 Uiso . . . . . .
C522 C 0.6297(8) 0.4609(7) 1.0348(7) 0.126(4) 1.0000 Uiso . . . . . .
C523 C 0.5619(8) 0.4272(7) 0.9863(6) 0.121(4) 1.0000 Uiso . . . . . .
C524 C 0.5629(9) 0.3936(8) 0.9287(7) 0.137(4) 1.0000 Uiso . . . . . .
C525 C 0.6399(8) 0.3956(7) 0.9074(6) 0.121(4) 1.0000 Uiso . . . . . .
C526 C 0.7129(7) 0.4324(6) 0.9542(6) 0.107(3) 1.0000 Uiso . . . . . .
C531 C 0.5116(7) 0.1054(13) 0.8313(6) 0.214(4) 0.759(5) Uiso D . P . . .
C532 C 0.4863(11) 0.1651(13) 0.8560(9) 0.214(4) 0.759(5) Uiso D . P . . .
C533 C 0.4307(12) 0.1537(14) 0.9031(10) 0.214(4) 0.759(5) Uiso D . P . . .
C534 C 0.4006(11) 0.0866(16) 0.9246(9) 0.214(4) 0.759(5) Uiso D . P . . .
C535 C 0.4223(11) 0.0224(14) 0.9017(9) 0.214(4) 0.759(5) Uiso D . P . . .
C536 C 0.4811(11) 0.0360(13) 0.8512(9) 0.214(4) 0.759(5) Uiso D . P . . .
C541 C 0.4103(9) 0.4412(8) 0.5905(9) 0.0900(19) 0.345(4) Uiso D . P . . .
C542 C 0.3704(14) 0.3866(10) 0.6264(10) 0.0900(19) 0.345(4) Uiso D . P . . .
C543 C 0.2903(16) 0.3473(10) 0.6080(11) 0.0900(19) 0.345(4) Uiso D . P . . .
C544 C 0.2510(14) 0.3628(11) 0.5542(12) 0.0900(19) 0.345(4) Uiso D . P . . .
C545 C 0.2881(16) 0.4182(12) 0.5151(10) 0.0900(19) 0.345(4) Uiso D . P . . .
C546 C 0.3698(15) 0.4577(10) 0.5344(10) 0.0900(19) 0.345(4) Uiso D . P . . .
C551 C 0.4076(10) 0.4231(8) 0.6024(7) 0.0900(19) 0.394(4) Uiso D . P . . .
C552 C 0.3376(13) 0.3702(9) 0.6169(9) 0.0900(19) 0.394(4) Uiso D . P . . .
C553 C 0.2629(14) 0.3566(9) 0.5799(10) 0.0900(19) 0.394(4) Uiso D . P . . .
C554 C 0.2570(13) 0.3960(11) 0.5262(10) 0.0900(19) 0.394(4) Uiso D . P . . .
C555 C 0.3276(15) 0.4504(10) 0.5104(9) 0.0900(19) 0.394(4) Uiso D . P . . .
C556 C 0.4043(13) 0.4629(9) 0.5503(9) 0.0900(19) 0.394(4) Uiso D . P . . .
C561 C 0.3554(11) 0.3838(6) 0.7224(10) 0.0900(19) 0.260(4) Uiso D . P . . .
C562 C 0.3451(16) 0.3615(7) 0.6548(13) 0.0900(19) 0.260(4) Uiso D . P . . .
C563 C 0.2654(17) 0.3447(7) 0.6186(13) 0.0900(19) 0.260(4) Uiso D . P . . .
C564 C 0.1983(16) 0.3492(7) 0.6483(13) 0.0900(19) 0.260(4) Uiso D . P . . .
C565 C 0.2092(16) 0.3715(7) 0.7159(13) 0.0900(19) 0.260(4) Uiso D . P . . .
C566 C 0.2869(15) 0.3887(7) 0.7523(12) 0.0900(19) 0.260(4) Uiso D . P . . .
C571 C 0.5147(13) 0.112(2) 0.8306(8) 0.214(4) 0.242(5) Uiso D . P . . .
C572 C 0.519(2) 0.189(2) 0.8460(15) 0.214(4) 0.242(5) Uiso D . P . . .
C573 C 0.468(3) 0.209(3) 0.8907(17) 0.214(4) 0.242(5) Uiso D . P . . .
C574 C 0.413(2) 0.152(4) 0.9188(14) 0.214(4) 0.242(5) Uiso D . P . . .
C575 C 0.4104(19) 0.079(4) 0.9026(15) 0.214(4) 0.242(5) Uiso D . P . . .
C576 C 0.4621(18) 0.060(3) 0.8579(14) 0.214(4) 0.242(5) Uiso D . P . . .
C601 C 0.2858(14) 0.7544(13) 0.9791(13) 0.216(9) 1.0000 Uiso . . . . . .
C602 C 1.0526(9) 0.6428(8) 0.5782(7) 0.142(5) 1.0000 Uiso . . . . . .
C605 C 0.1410(15) 0.2924(12) 0.8608(11) 0.211(8) 1.0000 Uiso . . . . . .
C606 C 1.0356(5) 0.9726(4) 0.6439(4) 0.071(2) 1.0000 Uiso . . . . . .
C607 C 0.7059(13) 0.4539(12) 0.5534(11) 0.204(8) 1.0000 Uiso . . . . . .
C608 C 0.608(3) 0.321(3) 0.737(2) 0.24(2) 0.6500 Uiso . . . . . .
C802 C 0.2974(16) 0.2693(14) 0.9342(11) 0.204(8) 1.0000 Uiso . . . . . .
C803 C 0.2304(18) 0.2948(14) 0.9225(13) 0.241(10) 1.0000 Uiso . . . . . .
H1021 H 0.8290 1.0537 0.4300 0.0678 1.0000 Uiso R . . . . .
H1031 H 0.8364 1.1591 0.3721 0.0735 1.0000 Uiso R . . . . .
H1041 H 0.7200 1.1631 0.3010 0.0825 1.0000 Uiso R . . . . .
H1051 H 0.5930 1.0681 0.2969 0.0779 1.0000 Uiso R . . . . .
H1071 H 0.5169 0.9519 0.3424 0.0754 1.0000 Uiso R . . . . .
H1091 H 0.4642 0.8317 0.3864 0.0662 1.0000 Uiso R . . . . .
H1111 H 0.4286 0.7150 0.4444 0.0666 1.0000 Uiso R . . . . .
H1121 H 0.4729 0.6359 0.5187 0.0729 1.0000 Uiso R . . . . .
H1131 H 0.6135 0.6690 0.5626 0.0664 1.0000 Uiso R . . . . .
H1161 H 0.7752 0.8093 0.5170 0.0546 1.0000 Uiso R . . . . .
H1162 H 0.7523 0.7355 0.5558 0.0546 1.0000 Uiso R . . . . .
H1211 H 0.9276 0.8902 0.7461 0.0599 1.0000 Uiso R . . . . .
H1241 H 0.9431 1.0669 0.9387 0.0957 1.0000 Uiso R . . . . .
H1242 H 0.8912 0.9822 0.9474 0.0957 1.0000 Uiso R . . . . .
H1261 H 0.7908 1.1203 0.8407 0.1368 1.0000 Uiso R . . . . .
H1262 H 0.8631 1.1492 0.9020 0.1368 1.0000 Uiso R . . . . .
H1263 H 0.8860 1.1210 0.8312 0.1368 1.0000 Uiso R . . . . .
H1271 H 0.7063 1.0277 0.9002 0.1276 1.0000 Uiso R . . . . .
H1272 H 0.7723 1.0505 0.9658 0.1276 1.0000 Uiso R . . . . .
H1273 H 0.7427 0.9648 0.9327 0.1276 1.0000 Uiso R . . . . .
H1291 H 0.6894 0.9740 0.7860 0.0717 1.0000 Uiso R . . . . .
H1301 H 0.6854 0.8930 0.6896 0.0583 1.0000 Uiso R . . . . .
H2021 H 1.0730 0.5097 0.7747 0.1017 1.0000 Uiso R . . . . .
H2031 H 1.1226 0.4475 0.6882 0.1492 1.0000 Uiso R . . . . .
H2041 H 1.0354 0.3988 0.5902 0.1581 1.0000 Uiso R . . . . .
H2051 H 0.8991 0.4114 0.5792 0.1314 1.0000 Uiso R . . . . .
H2071 H 0.7875 0.4548 0.6309 0.0843 1.0000 Uiso R . . . . .
H2091 H 0.6907 0.4914 0.7013 0.0728 1.0000 Uiso R . . . . .
H2111 H 0.6074 0.5331 0.7851 0.0860 1.0000 Uiso R . . . . .
H2121 H 0.6042 0.5899 0.8924 0.1052 1.0000 Uiso R . . . . .
H2131 H 0.7304 0.6408 0.9606 0.0979 1.0000 Uiso R . . . . .
H2161 H 0.8712 0.6458 0.9862 0.0790 1.0000 Uiso R . . . . .
H2162 H 0.9232 0.6113 0.9351 0.0790 1.0000 Uiso R . . . . .
H2211 H 0.9053 0.8421 0.8965 0.0639 1.0000 Uiso R . . . . .
H2241 H 1.0131 1.0992 0.8459 0.1052 1.0000 Uiso R . . . . .
H2242 H 1.0179 1.0383 0.7867 0.1052 1.0000 Uiso R . . . . .
H2261 H 1.1857 1.0990 0.9518 0.1537 1.0000 Uiso R . . . . .
H2262 H 1.1362 1.1526 0.9177 0.1537 1.0000 Uiso R . . . . .
H2263 H 1.0887 1.0895 0.9617 0.1537 1.0000 Uiso R . . . . .
H2271 H 1.2235 1.0528 0.8460 0.1572 1.0000 Uiso R . . . . .
H2272 H 1.1784 1.1058 0.8064 0.1572 1.0000 Uiso R . . . . .
H2273 H 1.1531 1.0166 0.7847 0.1572 1.0000 Uiso R . . . . .
H2291 H 1.1991 0.9512 0.9148 0.0798 1.0000 Uiso R . . . . .
H2301 H 1.1441 0.8312 0.9507 0.0774 1.0000 Uiso R . . . . .
H3021 H 0.6008 0.8226 0.3056 0.0862 1.0000 Uiso R . . . . .
H3031 H 0.6435 0.7580 0.2200 0.1067 1.0000 Uiso R . . . . .
H3041 H 0.7812 0.7468 0.2262 0.1080 1.0000 Uiso R . . . . .
H3051 H 0.8755 0.8049 0.3195 0.0944 1.0000 Uiso R . . . . .
H3071 H 0.8983 0.8803 0.4284 0.0717 1.0000 Uiso R . . . . .
H3091 H 0.9054 0.9680 0.5261 0.0583 1.0000 Uiso R . . . . .
H3111 H 0.8877 1.0516 0.6247 0.0592 1.0000 Uiso R . . . . .
H3121 H 0.7966 1.0990 0.6869 0.0685 1.0000 Uiso R . . . . .
H3131 H 0.6526 1.0593 0.6547 0.0672 1.0000 Uiso R . . . . .
H3161 H 0.5443 1.0091 0.5650 0.0636 1.0000 Uiso R . . . . .
H3162 H 0.5599 0.9592 0.5017 0.0636 1.0000 Uiso R . . . . .
H3211 H 0.5223 0.8295 0.6739 0.0507 1.0000 Uiso R . . . . .
H3241 H 0.3917 0.6312 0.8045 0.0836 1.0000 Uiso R . . . . .
H3242 H 0.4353 0.6008 0.7448 0.0836 1.0000 Uiso R . . . . .
H3261 H 0.2062 0.6391 0.7167 0.0938 1.0000 Uiso R . . . . .
H3262 H 0.2750 0.6982 0.7689 0.0938 1.0000 Uiso R . . . . .
H3263 H 0.2432 0.6114 0.7828 0.0938 1.0000 Uiso R . . . . .
H3271 H 0.2423 0.5460 0.6456 0.1128 1.0000 Uiso R . . . . .
H3272 H 0.2807 0.5117 0.7072 0.1128 1.0000 Uiso R . . . . .
H3273 H 0.3368 0.5387 0.6485 0.1128 1.0000 Uiso R . . . . .
H3291 H 0.2611 0.6598 0.5896 0.0746 1.0000 Uiso R . . . . .
H3301 H 0.3178 0.7634 0.5346 0.0758 1.0000 Uiso R . . . . .
H4021 H 0.7646 0.3835 0.7793 0.0784 1.0000 Uiso R . . . . .
H4031 H 0.7552 0.2742 0.8308 0.1006 1.0000 Uiso R . . . . .
H4041 H 0.8531 0.2747 0.9233 0.1041 1.0000 Uiso R . . . . .
H4051 H 0.9646 0.3824 0.9559 0.0935 1.0000 Uiso R . . . . .
H4071 H 1.0326 0.5137 0.9393 0.0795 1.0000 Uiso R . . . . .
H4091 H 1.1030 0.6284 0.8905 0.0698 1.0000 Uiso R . . . . .
H4111 H 1.1524 0.7463 0.8336 0.0623 1.0000 Uiso R . . . . .
H4121 H 1.1237 0.8229 0.7509 0.0700 1.0000 Uiso R . . . . .
H4131 H 0.9968 0.7837 0.6833 0.0652 1.0000 Uiso R . . . . .
H4161 H 0.8738 0.6947 0.6458 0.0640 1.0000 Uiso R . . . . .
H4162 H 0.8514 0.6126 0.6717 0.0640 1.0000 Uiso R . . . . .
H4211 H 0.5766 0.6692 0.6827 0.0554 1.0000 Uiso R . . . . .
H4241 H 0.4553 0.8232 0.7954 0.0843 1.0000 Uiso R . . . . .
H4242 H 0.4015 0.7555 0.8318 0.0843 1.0000 Uiso R . . . . .
H4261 H 0.5549 0.7399 0.9512 0.1357 1.0000 Uiso R . . . . .
H4262 H 0.4585 0.7414 0.9396 0.1357 1.0000 Uiso R . . . . .
H4263 H 0.4902 0.6794 0.8974 0.1357 1.0000 Uiso R . . . . .
H4271 H 0.6050 0.8700 0.9314 0.1239 1.0000 Uiso R . . . . .
H4272 H 0.5111 0.8781 0.9192 0.1239 1.0000 Uiso R . . . . .
H4273 H 0.5748 0.9002 0.8642 0.1239 1.0000 Uiso R . . . . .
H4291 H 0.6996 0.8037 0.8885 0.0739 1.0000 Uiso R . . . . .
H4301 H 0.7829 0.7567 0.8164 0.0627 1.0000 Uiso R . . . . .
H5121 H 0.8169 0.2023 0.5084 0.0731 1.0000 Uiso R . . . . .
H5131 H 0.7193 0.2314 0.5760 0.0910 1.0000 Uiso R . . . . .
H5141 H 0.7566 0.2710 0.6873 0.0923 1.0000 Uiso R . . . . .
H5151 H 0.8910 0.2754 0.7369 0.1000 1.0000 Uiso R . . . . .
H5161 H 0.9903 0.2479 0.6697 0.0917 1.0000 Uiso R . . . . .
H5221 H 0.6240 0.4823 1.0794 0.1501 1.0000 Uiso R . . . . .
H5231 H 0.5064 0.4299 0.9977 0.1446 1.0000 Uiso R . . . . .
H5241 H 0.5101 0.3671 0.9011 0.1680 1.0000 Uiso R . . . . .
H5251 H 0.6448 0.3734 0.8629 0.1478 1.0000 Uiso R . . . . .
H5261 H 0.7691 0.4359 0.9404 0.1301 1.0000 Uiso R . . . . .
H5321 H 0.5070 0.2156 0.8416 0.2612 0.759 Uiso R . . . . .
H5331 H 0.4120 0.1960 0.9226 0.2612 0.759 Uiso R . . . . .
H5341 H 0.3611 0.0807 0.9584 0.2612 0.759 Uiso R . . . . .
H5351 H 0.4008 -0.0279 0.9163 0.2612 0.759 Uiso R . . . . .
H5361 H 0.4991 -0.0061 0.8305 0.2612 0.759 Uiso R . . . . .
H5421 H 0.4009 0.3747 0.6659 0.1104 0.345 Uiso R . . . . .
H5431 H 0.2618 0.3070 0.6337 0.1104 0.345 Uiso R . . . . .
H5441 H 0.1922 0.3343 0.5408 0.1104 0.345 Uiso R . . . . .
H5451 H 0.2571 0.4297 0.4757 0.1104 0.345 Uiso R . . . . .
H5461 H 0.3991 0.4981 0.5091 0.1104 0.345 Uiso R . . . . .
H5521 H 0.3421 0.3416 0.6552 0.1104 0.394 Uiso R . . . . .
H5531 H 0.2133 0.3192 0.5913 0.1104 0.394 Uiso R . . . . .
H5541 H 0.2030 0.3863 0.4984 0.1104 0.394 Uiso R . . . . .
H5551 H 0.3236 0.4790 0.4720 0.1104 0.394 Uiso R . . . . .
H5561 H 0.4549 0.5001 0.5403 0.1104 0.394 Uiso R . . . . .
H5621 H 0.3941 0.3583 0.6321 0.1104 0.260 Uiso R . . . . .
H5631 H 0.2592 0.3303 0.5705 0.1104 0.260 Uiso R . . . . .
H5641 H 0.1424 0.3372 0.6230 0.1104 0.260 Uiso R . . . . .
H5651 H 0.1601 0.3744 0.7386 0.1104 0.260 Uiso R . . . . .
H5661 H 0.2925 0.4037 0.8002 0.1104 0.260 Uiso R . . . . .
H5721 H 0.559 0.222 0.8208 0.2612 0.242 Uiso R . . . . .
H5731 H 0.476 0.264 0.8955 0.2612 0.242 Uiso R . . . . .
H5741 H 0.380 0.174 0.9490 0.2612 0.242 Uiso R . . . . .
H5751 H 0.3704 0.046 0.9279 0.2612 0.242 Uiso R . . . . .
H5761 H 0.4538 0.005 0.8529 0.2612 0.242 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Fe  ' 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.100
-2 -4 -4 0.130
2 4 4 0.050
-1 -2 2 0.108
1 2 -2 0.109
0 0 1 0.108
0 0 -1 0.170
-1 0 0 0.114
1 -1 0 0.178
2 1 -2 0.058
-2 0 1 0.069
1 -5 -2 0.136
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N101 . Fe1 . N108 . 80.5(2) yes
N101 . Fe1 . N115 . 159.9(2) yes
N108 . Fe1 . N115 . 79.5(2) yes
N101 . Fe1 . N301 . 91.6(2) yes
N108 . Fe1 . N301 . 90.7(2) yes
N115 . Fe1 . N301 . 90.8(2) yes
N101 . Fe1 . N308 . 93.7(2) yes
N108 . Fe1 . N308 . 169.5(2) yes
N115 . Fe1 . N308 . 106.4(2) yes
N301 . Fe1 . N308 . 80.7(2) yes
N101 . Fe1 . N315 . 89.7(2) yes
N108 . Fe1 . N315 . 109.4(2) yes
N115 . Fe1 . N315 . 94.86(18) yes
N301 . Fe1 . N315 . 159.8(2) yes
N308 . Fe1 . N315 . 79.1(2) yes
N201 . Fe2 . N208 . 80.5(3) yes
N201 . Fe2 . N215 . 160.8(3) yes
N208 . Fe2 . N215 . 80.4(2) yes
N201 . Fe2 . N401 . 89.3(2) yes
N208 . Fe2 . N401 . 93.7(2) yes
N215 . Fe2 . N401 . 90.2(2) yes
N201 . Fe2 . N408 . 93.8(3) yes
N208 . Fe2 . N408 . 172.3(2) yes
N215 . Fe2 . N408 . 105.0(2) yes
N401 . Fe2 . N408 . 80.9(2) yes
N201 . Fe2 . N415 . 89.1(2) yes
N208 . Fe2 . N415 . 104.9(2) yes
N215 . Fe2 . N415 . 97.47(18) yes
N401 . Fe2 . N415 . 160.8(2) yes
N408 . Fe2 . N415 . 80.1(2) yes
O511 . S51 . O512 . 110.7(4) yes
O511 . S51 . O513 . 114.3(4) yes
O512 . S51 . O513 . 112.9(4) yes
O511 . S51 . C511 . 107.8(3) yes
O512 . S51 . C511 . 104.3(3) yes
O513 . S51 . C511 . 106.0(3) yes
O521 . S52 . O522 . 108.9(6) yes
O521 . S52 . O523 . 112.2(4) yes
O522 . S52 . O523 . 112.9(8) yes
O521 . S52 . C521 . 106.2(5) yes
O522 . S52 . C521 . 107.2(6) yes
O523 . S52 . C521 . 109.1(7) yes
O531 . S531 . O532 . 104.4(6) yes
O531 . S531 . O533 . 113.7(6) yes
O532 . S531 . O533 . 116.9(6) yes
O531 . S531 . C531 . 106.5(8) yes
O532 . S531 . C531 . 104.1(8) yes
O533 . S531 . C531 . 110.4(6) yes
O541 . S541 . O542 . 106.7(13) yes
O541 . S541 . O543 . 101.7(14) yes
O542 . S541 . O543 . 124.2(12) yes
O541 . S541 . C541 . 108.7(12) yes
O542 . S541 . C541 . 112.6(8) yes
O543 . S541 . C541 . 101.9(12) yes
O551 . S551 . O552 . 118.5(11) yes
O551 . S551 . O553 . 105.8(13) yes
O552 . S551 . O553 . 110.9(10) yes
O551 . S551 . C551 . 105.1(11) yes
O552 . S551 . C551 . 108.8(8) yes
O553 . S551 . C551 . 107.1(11) yes
O561 . S551 . C551 . 118.5(11) yes
O561 . S561 . O562 . 108.7(16) yes
O561 . S561 . O563 . 124.2(17) yes
O562 . S561 . O563 . 109.1(16) yes
O561 . S561 . C561 . 100.3(14) yes
O562 . S561 . C561 . 94.8(14) yes
O563 . S561 . C561 . 115.5(13) yes
O571 . S571 . O572 . 110.6(16) yes
O571 . S571 . O573 . 104.5(17) yes
O572 . S571 . O573 . 116.0(16) yes
O571 . S571 . C571 . 114.7(17) yes
O572 . S571 . C571 . 106.8(15) yes
O573 . S571 . C571 . 104.3(14) yes
C116 . O117 . C118 . 115.5(5) yes
C216 . O217 . C218 . 115.2(5) yes
C316 . O317 . C318 . 115.8(4) yes
C416 . O417 . C418 . 116.2(5) yes
Fe1 . N101 . C102 . 130.2(4) yes
Fe1 . N101 . C106 . 111.8(4) yes
C102 . N101 . C106 . 118.0(6) yes
N108 . N107 . C106 . 113.7(5) yes
N108 . N107 . H1071 . 123.180 no
C106 . N107 . H1071 . 123.143 no
N107 . N108 . Fe1 . 116.9(4) yes
N107 . N108 . C109 . 121.6(5) yes
Fe1 . N108 . C109 . 120.8(4) yes
Fe1 . N115 . C110 . 110.9(4) yes
Fe1 . N115 . C114 . 132.8(4) yes
C110 . N115 . C114 . 116.3(5) yes
Fe2 . N201 . C202 . 128.8(7) yes
Fe2 . N201 . C206 . 112.4(5) yes
C202 . N201 . C206 . 118.8(7) yes
N208 . N207 . C206 . 114.0(7) yes
N208 . N207 . H2071 . 123.041 no
C206 . N207 . H2071 . 122.992 no
N207 . N208 . Fe2 . 117.2(5) yes
N207 . N208 . C209 . 122.4(7) yes
Fe2 . N208 . C209 . 120.2(5) yes
Fe2 . N215 . C210 . 109.6(5) yes
Fe2 . N215 . C214 . 133.8(5) yes
C210 . N215 . C214 . 116.4(6) yes
Fe1 . N301 . C302 . 129.7(5) yes
Fe1 . N301 . C306 . 113.1(4) yes
C302 . N301 . C306 . 117.2(6) yes
N308 . N307 . C306 . 115.1(5) yes
N308 . N307 . H3071 . 122.423 no
C306 . N307 . H3071 . 122.523 no
N307 . N308 . Fe1 . 116.1(4) yes
N307 . N308 . C309 . 122.4(5) yes
Fe1 . N308 . C309 . 121.3(4) yes
Fe1 . N315 . C310 . 110.7(4) yes
Fe1 . N315 . C314 . 132.0(4) yes
C310 . N315 . C314 . 117.2(5) yes
Fe2 . N401 . C402 . 129.3(5) yes
Fe2 . N401 . C406 . 112.9(4) yes
C402 . N401 . C406 . 117.7(6) yes
N408 . N407 . C406 . 113.7(6) yes
N408 . N407 . H4071 . 123.210 no
C406 . N407 . H4071 . 123.090 no
N407 . N408 . Fe2 . 116.7(4) yes
N407 . N408 . C409 . 122.4(6) yes
Fe2 . N408 . C409 . 120.5(5) yes
Fe2 . N415 . C410 . 110.2(4) yes
Fe2 . N415 . C414 . 133.0(4) yes
C410 . N415 . C414 . 116.7(5) yes
N101 . C102 . C103 . 123.4(6) yes
N101 . C102 . H1021 . 118.203 no
C103 . C102 . H1021 . 118.439 no
C102 . C103 . C104 . 118.5(7) yes
C102 . C103 . H1031 . 120.596 no
C104 . C103 . H1031 . 120.925 no
C103 . C104 . C105 . 120.6(7) yes
C103 . C104 . H1041 . 119.724 no
C105 . C104 . H1041 . 119.721 no
C104 . C105 . C106 . 117.7(6) yes
C104 . C105 . H1051 . 121.165 no
C106 . C105 . H1051 . 121.095 no
C105 . C106 . N101 . 121.7(7) yes
C105 . C106 . N107 . 121.6(6) yes
N101 . C106 . N107 . 116.6(6) yes
N108 . C109 . C110 . 113.4(6) yes
N108 . C109 . H1091 . 123.252 no
C110 . C109 . H1091 . 123.310 no
C109 . C110 . N115 . 114.9(6) yes
C109 . C110 . C111 . 121.3(6) yes
N115 . C110 . C111 . 123.8(6) yes
C110 . C111 . C112 . 118.8(6) yes
C110 . C111 . H1111 . 120.638 no
C112 . C111 . H1111 . 120.578 no
C111 . C112 . C113 . 117.7(6) yes
C111 . C112 . H1121 . 121.110 no
C113 . C112 . H1121 . 121.215 no
C112 . C113 . C114 . 121.8(6) yes
C112 . C113 . H1131 . 119.104 no
C114 . C113 . H1131 . 119.081 no
C113 . C114 . N115 . 121.6(6) yes
C113 . C114 . C116 . 118.5(5) yes
N115 . C114 . C116 . 119.9(5) yes
C114 . C116 . O117 . 105.0(5) yes
C114 . C116 . H1161 . 110.545 no
O117 . C116 . H1161 . 110.486 no
C114 . C116 . H1162 . 110.647 no
O117 . C116 . H1162 . 110.673 no
H1161 . C116 . H1162 . 109.467 no
O117 . C118 . O119 . 122.8(6) yes
O117 . C118 . C120 . 112.2(5) yes
O119 . C118 . C120 . 125.0(6) yes
C118 . C120 . C121 . 117.4(6) yes
C118 . C120 . C130 . 122.2(5) yes
C121 . C120 . C130 . 120.4(6) yes
C120 . C121 . C122 . 118.1(7) yes
C120 . C121 . H1211 . 120.864 no
C122 . C121 . H1211 . 121.066 no
C121 . C122 . C123 . 127.1(7) yes
C121 . C122 . C128 . 121.4(6) yes
C123 . C122 . C128 . 111.5(6) yes
C122 . C123 . C124 . 101.5(6) yes
C122 . C123 . C222 . 114.9(6) yes
C124 . C123 . C222 . 113.3(6) yes
C122 . C123 . C224 . 111.4(6) yes
C124 . C123 . C224 . 115.3(7) yes
C222 . C123 . C224 . 101.0(7) yes
C123 . C124 . C125 . 107.4(6) yes
C123 . C124 . H1241 . 110.018 no
C125 . C124 . H1241 . 109.936 no
C123 . C124 . H1242 . 109.964 no
C125 . C124 . H1242 . 110.032 no
H1241 . C124 . H1242 . 109.467 no
C124 . C125 . C126 . 111.7(8) yes
C124 . C125 . C127 . 112.2(7) yes
C126 . C125 . C127 . 110.3(8) yes
C124 . C125 . C128 . 100.7(6) yes
C126 . C125 . C128 . 108.8(7) yes
C127 . C125 . C128 . 112.7(8) yes
C125 . C126 . H1261 . 109.674 no
C125 . C126 . H1262 . 109.416 no
H1261 . C126 . H1262 . 109.476 no
C125 . C126 . H1263 . 109.309 no
H1261 . C126 . H1263 . 109.476 no
H1262 . C126 . H1263 . 109.476 no
C125 . C127 . H1271 . 109.561 no
C125 . C127 . H1272 . 109.463 no
H1271 . C127 . H1272 . 109.476 no
C125 . C127 . H1273 . 109.376 no
H1271 . C127 . H1273 . 109.475 no
H1272 . C127 . H1273 . 109.476 no
C125 . C128 . C122 . 112.1(7) yes
C125 . C128 . C129 . 126.8(7) yes
C122 . C128 . C129 . 121.1(6) yes
C128 . C129 . C130 . 119.1(7) yes
C128 . C129 . H1291 . 120.515 no
C130 . C129 . H1291 . 120.419 no
C120 . C130 . C129 . 119.9(6) yes
C120 . C130 . H1301 . 120.012 no
C129 . C130 . H1301 . 120.063 no
N201 . C202 . C203 . 121.0(10) yes
N201 . C202 . H2021 . 119.478 no
C203 . C202 . H2021 . 119.518 no
C202 . C203 . C204 . 119.8(10) yes
C202 . C203 . H2031 . 120.042 no
C204 . C203 . H2031 . 120.167 no
C203 . C204 . C205 . 119.5(10) yes
C203 . C204 . H2041 . 120.311 no
C205 . C204 . H2041 . 120.215 no
C204 . C205 . C206 . 119.9(12) yes
C204 . C205 . H2051 . 120.149 no
C206 . C205 . H2051 . 119.952 no
C205 . C206 . N207 . 123.0(10) yes
C205 . C206 . N201 . 121.0(9) yes
N207 . C206 . N201 . 116.0(7) yes
N208 . C209 . C210 . 113.8(7) yes
N208 . C209 . H2091 . 123.164 no
C210 . C209 . H2091 . 122.987 no
C209 . C210 . N215 . 115.4(6) yes
C209 . C210 . C211 . 120.3(7) yes
N215 . C210 . C211 . 124.3(8) yes
C210 . C211 . C212 . 117.9(8) yes
C210 . C211 . H2111 . 121.093 no
C212 . C211 . H2111 . 120.957 no
C211 . C212 . C213 . 119.2(7) yes
C211 . C212 . H2121 . 120.430 no
C213 . C212 . H2121 . 120.361 no
C212 . C213 . C214 . 120.2(8) yes
C212 . C213 . H2131 . 119.893 no
C214 . C213 . H2131 . 119.886 no
C213 . C214 . N215 . 121.9(8) yes
C213 . C214 . C216 . 118.3(7) yes
N215 . C214 . C216 . 119.7(6) yes
C214 . C216 . O217 . 105.6(5) yes
C214 . C216 . H2161 . 110.263 no
O217 . C216 . H2161 . 110.344 no
C214 . C216 . H2162 . 110.510 no
O217 . C216 . H2162 . 110.570 no
H2161 . C216 . H2162 . 109.467 no
O217 . C218 . O219 . 123.1(7) yes
O217 . C218 . C220 . 112.2(5) yes
O219 . C218 . C220 . 124.6(7) yes
C218 . C220 . C221 . 122.9(7) yes
C218 . C220 . C230 . 116.5(6) yes
C221 . C220 . C230 . 120.6(6) yes
C220 . C221 . C222 . 119.0(7) yes
C220 . C221 . H2211 . 120.521 no
C222 . C221 . H2211 . 120.495 no
C123 . C222 . C221 . 127.9(7) yes
C123 . C222 . C228 . 111.7(6) yes
C221 . C222 . C228 . 120.4(6) yes
C123 . C224 . C225 . 108.5(6) yes
C123 . C224 . H2241 . 109.635 no
C225 . C224 . H2241 . 109.830 no
C123 . C224 . H2242 . 109.722 no
C225 . C224 . H2242 . 109.705 no
H2241 . C224 . H2242 . 109.467 no
C224 . C225 . C226 . 109.2(10) yes
C224 . C225 . C227 . 112.6(8) yes
C226 . C225 . C227 . 111.8(9) yes
C224 . C225 . C228 . 101.6(7) yes
C226 . C225 . C228 . 108.8(8) yes
C227 . C225 . C228 . 112.3(11) yes
C225 . C226 . H2261 . 109.323 no
C225 . C226 . H2262 . 109.249 no
H2261 . C226 . H2262 . 109.476 no
C225 . C226 . H2263 . 109.828 no
H2261 . C226 . H2263 . 109.476 no
H2262 . C226 . H2263 . 109.475 no
C225 . C227 . H2271 . 109.478 no
C225 . C227 . H2272 . 109.405 no
H2271 . C227 . H2272 . 109.477 no
C225 . C227 . H2273 . 109.517 no
H2271 . C227 . H2273 . 109.476 no
H2272 . C227 . H2273 . 109.475 no
C225 . C228 . C222 . 112.1(7) yes
C225 . C228 . C229 . 126.9(8) yes
C222 . C228 . C229 . 121.0(7) yes
C228 . C229 . C230 . 118.5(7) yes
C228 . C229 . H2291 . 120.738 no
C230 . C229 . H2291 . 120.753 no
C229 . C230 . C220 . 120.5(6) yes
C229 . C230 . H2301 . 119.792 no
C220 . C230 . H2301 . 119.741 no
N301 . C302 . C303 . 122.1(8) yes
N301 . C302 . H3021 . 118.912 no
C303 . C302 . H3021 . 119.011 no
C302 . C303 . C304 . 120.4(8) yes
C302 . C303 . H3031 . 119.711 no
C304 . C303 . H3031 . 119.939 no
C303 . C304 . C305 . 118.9(8) yes
C303 . C304 . H3041 . 120.572 no
C305 . C304 . H3041 . 120.564 no
C304 . C305 . C306 . 118.6(8) yes
C304 . C305 . H3051 . 120.759 no
C306 . C305 . H3051 . 120.672 no
C305 . C306 . N307 . 122.1(6) yes
C305 . C306 . N301 . 122.9(7) yes
N307 . C306 . N301 . 114.9(6) yes
N308 . C309 . C310 . 112.8(5) yes
N308 . C309 . H3091 . 123.544 no
C310 . C309 . H3091 . 123.658 no
C309 . C310 . N315 . 115.4(5) yes
C309 . C310 . C311 . 121.1(5) yes
N315 . C310 . C311 . 123.5(6) yes
C310 . C311 . C312 . 118.0(6) yes
C310 . C311 . H3111 . 120.988 no
C312 . C311 . H3111 . 121.005 no
C311 . C312 . C313 . 119.8(6) yes
C311 . C312 . H3121 . 120.077 no
C313 . C312 . H3121 . 120.129 no
C312 . C313 . C314 . 120.1(6) yes
C312 . C313 . H3131 . 120.022 no
C314 . C313 . H3131 . 119.896 no
C313 . C314 . N315 . 121.3(6) yes
C313 . C314 . C316 . 120.1(6) yes
N315 . C314 . C316 . 118.6(6) yes
C314 . C316 . O317 . 107.6(4) yes
C314 . C316 . H3161 . 109.944 no
O317 . C316 . H3161 . 109.855 no
C314 . C316 . H3162 . 109.976 no
O317 . C316 . H3162 . 109.996 no
H3161 . C316 . H3162 . 109.467 no
O317 . C318 . O319 . 122.1(6) yes
O317 . C318 . C320 . 112.5(5) yes
O319 . C318 . C320 . 125.4(6) yes
C318 . C320 . C321 . 122.6(6) yes
C318 . C320 . C330 . 117.3(6) yes
C321 . C320 . C330 . 120.0(6) yes
C320 . C321 . C322 . 118.6(6) yes
C320 . C321 . H3211 . 120.720 no
C322 . C321 . H3211 . 120.720 no
C321 . C322 . C323 . 127.3(6) yes
C321 . C322 . C328 . 121.2(6) yes
C323 . C322 . C328 . 111.4(5) yes
C322 . C323 . C324 . 101.1(6) yes
C322 . C323 . C422 . 115.6(5) yes
C324 . C323 . C422 . 114.6(5) yes
C322 . C323 . C424 . 111.7(5) yes
C324 . C323 . C424 . 113.6(5) yes
C422 . C323 . C424 . 100.9(6) yes
C323 . C324 . C325 . 107.8(5) yes
C323 . C324 . H3241 . 109.972 no
C325 . C324 . H3241 . 109.988 no
C323 . C324 . H3242 . 109.744 no
C325 . C324 . H3242 . 109.826 no
H3241 . C324 . H3242 . 109.467 no
C324 . C325 . C326 . 111.4(7) yes
C324 . C325 . C327 . 112.7(6) yes
C326 . C325 . C327 . 108.6(6) yes
C324 . C325 . C328 . 101.9(5) yes
C326 . C325 . C328 . 109.8(6) yes
C327 . C325 . C328 . 112.3(7) yes
C325 . C326 . H3261 . 109.468 no
C325 . C326 . H3262 . 109.329 no
H3261 . C326 . H3262 . 109.476 no
C325 . C326 . H3263 . 109.602 no
H3261 . C326 . H3263 . 109.475 no
H3262 . C326 . H3263 . 109.476 no
C325 . C327 . H3271 . 109.355 no
C325 . C327 . H3272 . 109.682 no
H3271 . C327 . H3272 . 109.475 no
C325 . C327 . H3273 . 109.363 no
H3271 . C327 . H3273 . 109.476 no
H3272 . C327 . H3273 . 109.476 no
C325 . C328 . C322 . 112.1(6) yes
C325 . C328 . C329 . 128.6(6) yes
C322 . C328 . C329 . 119.3(6) yes
C328 . C329 . C330 . 119.9(7) yes
C328 . C329 . H3291 . 119.954 no
C330 . C329 . H3291 . 120.132 no
C320 . C330 . C329 . 121.0(7) yes
C320 . C330 . H3301 . 119.537 no
C329 . C330 . H3301 . 119.499 no
N401 . C402 . C403 . 121.4(8) yes
N401 . C402 . H4021 . 119.291 no
C403 . C402 . H4021 . 119.295 no
C402 . C403 . C404 . 119.6(8) yes
C402 . C403 . H4031 . 120.147 no
C404 . C403 . H4031 . 120.202 no
C403 . C404 . C405 . 119.7(7) yes
C403 . C404 . H4041 . 120.099 no
C405 . C404 . H4041 . 120.223 no
C404 . C405 . C406 . 118.3(8) yes
C404 . C405 . H4051 . 120.889 no
C406 . C405 . H4051 . 120.832 no
C405 . C406 . N401 . 123.2(7) yes
C405 . C406 . N407 . 121.2(7) yes
N401 . C406 . N407 . 115.5(6) yes
N408 . C409 . C410 . 113.2(6) yes
N408 . C409 . H4091 . 123.442 no
C410 . C409 . H4091 . 123.354 no
C409 . C410 . N415 . 115.4(5) yes
C409 . C410 . C411 . 120.7(6) yes
N415 . C410 . C411 . 123.9(6) yes
C410 . C411 . C412 . 117.7(6) yes
C410 . C411 . H4111 . 121.198 no
C412 . C411 . H4111 . 121.140 no
C411 . C412 . C413 . 119.0(6) yes
C411 . C412 . H4121 . 120.501 no
C413 . C412 . H4121 . 120.464 no
C412 . C413 . C414 . 120.6(6) yes
C412 . C413 . H4131 . 119.692 no
C414 . C413 . H4131 . 119.678 no
C413 . C414 . N415 . 122.1(6) yes
C413 . C414 . C416 . 118.6(6) yes
N415 . C414 . C416 . 119.3(5) yes
C414 . C416 . O417 . 104.5(5) yes
C414 . C416 . H4161 . 110.635 no
O417 . C416 . H4161 . 110.700 no
C414 . C416 . H4162 . 110.775 no
O417 . C416 . H4162 . 110.699 no
H4161 . C416 . H4162 . 109.467 no
O417 . C418 . O419 . 122.1(6) yes
O417 . C418 . C420 . 112.3(5) yes
O419 . C418 . C420 . 125.6(6) yes
C418 . C420 . C421 . 119.5(6) yes
C418 . C420 . C430 . 120.2(6) yes
C421 . C420 . C430 . 120.3(6) yes
C420 . C421 . C422 . 120.2(6) yes
C420 . C421 . H4211 . 119.960 no
C422 . C421 . H4211 . 119.815 no
C323 . C422 . C421 . 128.6(6) yes
C323 . C422 . C428 . 112.6(6) yes
C421 . C422 . C428 . 118.8(6) yes
C323 . C424 . C425 . 107.7(6) yes
C323 . C424 . H4241 . 109.893 no
C425 . C424 . H4241 . 109.849 no
C323 . C424 . H4242 . 109.924 no
C425 . C424 . H4242 . 109.995 no
H4241 . C424 . H4242 . 109.467 no
C424 . C425 . C426 . 111.6(7) yes
C424 . C425 . C427 . 112.0(7) yes
C426 . C425 . C427 . 108.3(8) yes
C424 . C425 . C428 . 102.8(6) yes
C426 . C425 . C428 . 108.8(6) yes
C427 . C425 . C428 . 113.2(7) yes
C425 . C426 . H4261 . 109.678 no
C425 . C426 . H4262 . 109.538 no
H4261 . C426 . H4262 . 109.476 no
C425 . C426 . H4263 . 109.183 no
H4261 . C426 . H4263 . 109.476 no
H4262 . C426 . H4263 . 109.476 no
C425 . C427 . H4271 . 109.645 no
C425 . C427 . H4272 . 109.571 no
H4271 . C427 . H4272 . 109.476 no
C425 . C427 . H4273 . 109.183 no
H4271 . C427 . H4273 . 109.475 no
H4272 . C427 . H4273 . 109.476 no
C425 . C428 . C422 . 110.3(6) yes
C425 . C428 . C429 . 127.7(7) yes
C422 . C428 . C429 . 122.0(6) yes
C428 . C429 . C430 . 118.8(6) yes
C428 . C429 . H4291 . 120.628 no
C430 . C429 . H4291 . 120.583 no
C429 . C430 . C420 . 119.8(6) yes
C429 . C430 . H4301 . 120.122 no
C420 . C430 . H4301 . 120.078 no
S51 . C511 . C512 . 120.3(5) yes
S51 . C511 . C516 . 119.7(6) yes
C512 . C511 . C516 . 120.1(7) yes
C511 . C512 . C513 . 118.2(7) yes
C511 . C512 . H5121 . 120.878 no
C513 . C512 . H5121 . 120.913 no
C512 . C513 . C514 . 121.6(8) yes
C512 . C513 . H5131 . 119.219 no
C514 . C513 . H5131 . 119.176 no
C513 . C514 . C515 . 120.3(9) yes
C513 . C514 . H5141 . 119.898 no
C515 . C514 . H5141 . 119.801 no
C514 . C515 . C516 . 118.7(9) yes
C514 . C515 . H5151 . 120.682 no
C516 . C515 . H5151 . 120.660 no
C515 . C516 . C511 . 121.1(8) yes
C515 . C516 . H5161 . 119.409 no
C511 . C516 . H5161 . 119.472 no
S52 . C521 . C522 . 115.6(8) yes
S52 . C521 . C526 . 121.7(8) yes
C522 . C521 . C526 . 122.7(11) yes
C521 . C522 . C523 . 111.3(11) yes
C521 . C522 . H5221 . 124.280 no
C523 . C522 . H5221 . 124.397 no
C522 . C523 . C524 . 128.6(14) yes
C522 . C523 . H5231 . 115.724 no
C524 . C523 . H5231 . 115.638 no
C523 . C524 . C525 . 117.8(14) yes
C523 . C524 . H5241 . 120.727 no
C525 . C524 . H5241 . 121.468 no
C524 . C525 . C526 . 116.2(12) yes
C524 . C525 . H5251 . 121.659 no
C526 . C525 . H5251 . 122.143 no
C525 . C526 . C521 . 123.0(11) yes
C525 . C526 . H5261 . 118.550 no
C521 . C526 . H5261 . 118.410 no
S531 . C531 . C532 . 118.9(16) yes
S531 . C531 . C536 . 120.3(16) yes
C532 . C531 . C536 . 120.8(15) yes
C531 . C532 . C533 . 118.2(17) yes
C531 . C532 . H5321 . 121.888 no
C533 . C532 . H5321 . 119.897 no
C532 . C533 . C534 . 122.5(18) yes
C532 . C533 . H5331 . 120.229 no
C534 . C533 . H5331 . 117.249 no
C533 . C534 . C535 . 123.2(18) yes
C533 . C534 . H5341 . 120.183 no
C535 . C534 . H5341 . 116.585 no
C534 . C535 . C536 . 113.1(17) yes
C534 . C535 . H5351 . 125.156 no
C536 . C535 . H5351 . 121.693 no
C535 . C536 . C531 . 122.0(17) yes
C535 . C536 . H5361 . 119.843 no
C531 . C536 . H5361 . 118.123 no
S541 . C541 . C542 . 121.5(14) yes
S541 . C541 . C546 . 117.6(15) yes
C542 . C541 . C546 . 120.8(14) yes
C541 . C542 . C543 . 120.9(16) yes
C541 . C542 . H5421 . 119.666 no
C543 . C542 . H5421 . 119.435 no
C542 . C543 . C544 . 118.6(17) yes
C542 . C543 . H5431 . 120.786 no
C544 . C543 . H5431 . 120.583 no
C543 . C544 . C545 . 123.5(17) yes
C543 . C544 . H5441 . 118.680 no
C545 . C544 . H5441 . 117.847 no
C544 . C545 . C546 . 117.3(17) yes
C544 . C545 . H5451 . 122.022 no
C546 . C545 . H5451 . 120.666 no
C541 . C546 . C545 . 118.9(16) yes
C541 . C546 . H5461 . 120.097 no
C545 . C546 . H5461 . 120.999 no
S551 . C551 . C552 . 120.8(14) yes
S551 . C551 . C556 . 118.0(13) yes
C552 . C551 . C556 . 121.2(14) yes
C551 . C552 . C553 . 121.7(16) yes
C551 . C552 . H5521 . 119.335 no
C553 . C552 . H5521 . 118.993 no
C552 . C553 . C554 . 118.9(17) yes
C552 . C553 . H5531 . 120.649 no
C554 . C553 . H5531 . 120.428 no
C553 . C554 . C555 . 120.5(16) yes
C553 . C554 . H5541 . 119.931 no
C555 . C554 . H5541 . 119.558 no
C554 . C555 . C556 . 118.7(16) yes
C554 . C555 . H5551 . 120.817 no
C556 . C555 . H5551 . 120.504 no
C555 . C556 . C551 . 119.1(15) yes
C555 . C556 . H5561 . 120.630 no
C551 . C556 . H5561 . 120.316 no
S561 . C561 . C562 . 124.4(15) yes
S561 . C561 . C566 . 117.2(15) yes
C562 . C561 . C566 . 118.4(15) yes
C561 . C562 . C543 . 139(2) yes
C561 . C562 . C563 . 120.5(17) yes
C561 . C562 . H5621 . 119.653 no
C563 . C562 . H5621 . 119.832 no
C562 . C563 . C564 . 120.8(19) yes
C562 . C563 . H5631 . 119.589 no
C564 . C563 . H5631 . 119.621 no
C563 . C564 . C565 . 118.3(18) yes
C563 . C564 . H5641 . 120.860 no
C565 . C564 . H5641 . 120.804 no
C564 . C565 . C566 . 121.8(18) yes
C564 . C565 . H5651 . 119.153 no
C566 . C565 . H5651 . 119.051 no
C565 . C566 . C561 . 120.2(17) yes
C565 . C566 . H5661 . 119.914 no
C561 . C566 . H5661 . 119.878 no
S571 . C571 . C572 . 125(2) yes
S571 . C571 . C576 . 115(2) yes
C572 . C571 . C576 . 120.3(18) yes
C571 . C572 . C573 . 119(2) yes
C571 . C572 . H5721 . 111.891 no
C573 . C572 . H5721 . 128.580 no
C572 . C573 . C574 . 119(2) yes
C572 . C573 . H5731 . 111.009 no
C574 . C573 . H5731 . 130.270 no
C573 . C574 . C575 . 120(2) yes
C573 . C574 . H5741 . 110.363 no
C575 . C574 . H5741 . 129.849 no
C574 . C575 . C576 . 121(2) yes
C574 . C575 . H5751 . 109.795 no
C576 . C575 . H5751 . 129.085 no
C575 . C576 . C571 . 121(2) yes
C575 . C576 . H5761 . 110.576 no
C571 . C576 . H5761 . 128.760 no
O801 . C802 . C803 . 100(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N101 . 1.997(5) yes
Fe1 . N108 . 1.890(5) yes
Fe1 . N115 . 2.071(5) yes
Fe1 . N301 . 1.992(5) yes
Fe1 . N308 . 1.886(5) yes
Fe1 . N315 . 2.075(5) yes
Fe2 . N201 . 1.989(6) yes
Fe2 . N208 . 1.883(6) yes
Fe2 . N215 . 2.069(5) yes
Fe2 . N401 . 1.975(5) yes
Fe2 . N408 . 1.884(6) yes
Fe2 . N415 . 2.068(5) yes
S51 . O511 . 1.448(6) yes
S51 . O512 . 1.459(6) yes
S51 . O513 . 1.423(6) yes
S51 . C511 . 1.766(7) yes
S52 . O521 . 1.400(6) yes
S52 . O522 . 1.485(10) yes
S52 . O523 . 1.424(8) yes
S52 . C521 . 1.837(10) yes
S531 . O531 . 1.446(10) yes
S531 . O532 . 1.463(10) yes
S531 . O533 . 1.439(9) yes
S531 . C531 . 1.741(15) yes
S541 . O541 . 1.391(16) yes
S541 . O542 . 1.357(11) yes
S541 . O543 . 1.388(16) yes
S541 . C541 . 1.752(15) yes
S551 . O551 . 1.429(16) yes
S551 . O552 . 1.445(11) yes
S551 . O553 . 1.414(15) yes
S551 . C551 . 1.737(14) yes
S561 . O561 . 1.449(18) yes
S561 . O562 . 1.403(17) yes
S561 . O563 . 1.419(17) yes
S561 . C561 . 1.760(16) yes
S571 . O571 . 1.397(17) yes
S571 . O572 . 1.469(18) yes
S571 . O573 . 1.425(17) yes
S571 . C571 . 1.747(19) yes
O117 . C116 . 1.445(7) yes
O117 . C118 . 1.344(7) yes
O119 . C118 . 1.212(7) yes
O217 . C216 . 1.459(8) yes
O217 . C218 . 1.348(8) yes
O219 . C218 . 1.194(8) yes
O317 . C316 . 1.450(7) yes
O317 . C318 . 1.356(7) yes
O319 . C318 . 1.208(7) yes
O417 . C416 . 1.443(7) yes
O417 . C418 . 1.352(7) yes
O419 . C418 . 1.202(7) yes
O601 . C601 . 1.30(2) yes
O602 . C602 . 1.465(16) yes
O605 . C605 . 1.54(2) yes
O606 . C606 . 1.416(9) yes
O607 . C607 . 1.37(2) yes
O801 . C802 . 1.24(2) yes
N101 . C102 . 1.327(8) yes
N101 . C106 . 1.360(8) yes
N107 . N108 . 1.366(7) yes
N107 . C106 . 1.354(9) yes
N107 . H1071 . 1.000 no
N108 . C109 . 1.305(8) yes
N115 . C110 . 1.378(8) yes
N115 . C114 . 1.358(7) yes
N201 . C202 . 1.356(9) yes
N201 . C206 . 1.354(11) yes
N207 . N208 . 1.354(8) yes
N207 . C206 . 1.360(10) yes
N207 . H2071 . 1.000 no
N208 . C209 . 1.294(8) yes
N215 . C210 . 1.374(9) yes
N215 . C214 . 1.343(9) yes
N301 . C302 . 1.356(9) yes
N301 . C306 . 1.346(8) yes
N307 . N308 . 1.360(7) yes
N307 . C306 . 1.369(9) yes
N307 . H3071 . 1.000 no
N308 . C309 . 1.297(8) yes
N315 . C310 . 1.358(7) yes
N315 . C314 . 1.355(7) yes
N401 . C402 . 1.371(9) yes
N401 . C406 . 1.365(9) yes
N407 . N408 . 1.373(7) yes
N407 . C406 . 1.363(9) yes
N407 . H4071 . 1.000 no
N408 . C409 . 1.288(8) yes
N415 . C410 . 1.356(8) yes
N415 . C414 . 1.356(8) yes
C102 . C103 . 1.389(9) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.365(10) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.376(11) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.415(9) yes
C105 . H1051 . 1.000 no
C109 . C110 . 1.438(9) yes
C109 . H1091 . 1.000 no
C110 . C111 . 1.370(9) yes
C111 . C112 . 1.398(10) yes
C111 . H1111 . 1.000 no
C112 . C113 . 1.364(10) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.381(9) yes
C113 . H1131 . 1.000 no
C114 . C116 . 1.491(8) yes
C116 . H1161 . 1.000 no
C116 . H1162 . 1.000 no
C118 . C120 . 1.489(9) yes
C120 . C121 . 1.415(8) yes
C120 . C130 . 1.393(9) yes
C121 . C122 . 1.379(9) yes
C121 . H1211 . 1.000 no
C122 . C123 . 1.528(9) yes
C122 . C128 . 1.370(11) yes
C123 . C124 . 1.555(12) yes
C123 . C222 . 1.522(9) yes
C123 . C224 . 1.559(12) yes
C124 . C125 . 1.555(11) yes
C124 . H1241 . 1.000 no
C124 . H1242 . 1.000 no
C125 . C126 . 1.533(12) yes
C125 . C127 . 1.515(15) yes
C125 . C128 . 1.537(10) yes
C126 . H1261 . 1.000 no
C126 . H1262 . 1.000 no
C126 . H1263 . 1.000 no
C127 . H1271 . 1.000 no
C127 . H1272 . 1.000 no
C127 . H1273 . 1.000 no
C128 . C129 . 1.385(10) yes
C129 . C130 . 1.392(9) yes
C129 . H1291 . 1.000 no
C130 . H1301 . 1.000 no
C202 . C203 . 1.398(13) yes
C202 . H2021 . 1.000 no
C203 . C204 . 1.361(18) yes
C203 . H2031 . 1.000 no
C204 . C205 . 1.363(16) yes
C204 . H2041 . 1.000 no
C205 . C206 . 1.397(12) yes
C205 . H2051 . 1.000 no
C209 . C210 . 1.441(11) yes
C209 . H2091 . 1.000 no
C210 . C211 . 1.384(9) yes
C211 . C212 . 1.377(12) yes
C211 . H2111 . 1.000 no
C212 . C213 . 1.372(12) yes
C212 . H2121 . 1.000 no
C213 . C214 . 1.403(10) yes
C213 . H2131 . 1.000 no
C214 . C216 . 1.496(10) yes
C216 . H2161 . 1.000 no
C216 . H2162 . 1.000 no
C218 . C220 . 1.475(9) yes
C220 . C221 . 1.404(8) yes
C220 . C230 . 1.389(10) yes
C221 . C222 . 1.380(9) yes
C221 . H2211 . 1.000 no
C222 . C228 . 1.396(11) yes
C224 . C225 . 1.555(13) yes
C224 . H2241 . 1.000 no
C224 . H2242 . 1.000 no
C225 . C226 . 1.564(15) yes
C225 . C227 . 1.497(17) yes
C225 . C228 . 1.509(11) yes
C226 . H2261 . 1.000 no
C226 . H2262 . 1.000 no
C226 . H2263 . 1.000 no
C227 . H2271 . 1.000 no
C227 . H2272 . 1.000 no
C227 . H2273 . 1.000 no
C228 . C229 . 1.394(11) yes
C229 . C230 . 1.395(10) yes
C229 . H2291 . 1.000 no
C230 . H2301 . 1.000 no
C302 . C303 . 1.361(12) yes
C302 . H3021 . 1.000 no
C303 . C304 . 1.377(13) yes
C303 . H3031 . 1.000 no
C304 . C305 . 1.364(12) yes
C304 . H3041 . 1.000 no
C305 . C306 . 1.392(10) yes
C305 . H3051 . 1.000 no
C309 . C310 . 1.440(9) yes
C309 . H3091 . 1.000 no
C310 . C311 . 1.391(9) yes
C311 . C312 . 1.372(9) yes
C311 . H3111 . 1.000 no
C312 . C313 . 1.364(9) yes
C312 . H3121 . 1.000 no
C313 . C314 . 1.398(9) yes
C313 . H3131 . 1.000 no
C314 . C316 . 1.475(8) yes
C316 . H3161 . 1.000 no
C316 . H3162 . 1.000 no
C318 . C320 . 1.466(9) yes
C320 . C321 . 1.383(8) yes
C320 . C330 . 1.410(9) yes
C321 . C322 . 1.390(8) yes
C321 . H3211 . 1.000 no
C322 . C323 . 1.516(9) yes
C322 . C328 . 1.403(9) yes
C323 . C324 . 1.561(10) yes
C323 . C422 . 1.510(9) yes
C323 . C424 . 1.554(10) yes
C324 . C325 . 1.558(11) yes
C324 . H3241 . 1.000 no
C324 . H3242 . 1.000 no
C325 . C326 . 1.540(10) yes
C325 . C327 . 1.559(12) yes
C325 . C328 . 1.495(10) yes
C326 . H3261 . 1.000 no
C326 . H3262 . 1.000 no
C326 . H3263 . 1.000 no
C327 . H3271 . 1.000 no
C327 . H3272 . 1.000 no
C327 . H3273 . 1.000 no
C328 . C329 . 1.389(10) yes
C329 . C330 . 1.359(10) yes
C329 . H3291 . 1.000 no
C330 . H3301 . 1.000 no
C402 . C403 . 1.372(10) yes
C402 . H4021 . 1.000 no
C403 . C404 . 1.412(13) yes
C403 . H4031 . 1.000 no
C404 . C405 . 1.362(12) yes
C404 . H4041 . 1.000 no
C405 . C406 . 1.393(9) yes
C405 . H4051 . 1.000 no
C409 . C410 . 1.457(9) yes
C409 . H4091 . 1.000 no
C410 . C411 . 1.394(9) yes
C411 . C412 . 1.393(9) yes
C411 . H4111 . 1.000 no
C412 . C413 . 1.360(10) yes
C412 . H4121 . 1.000 no
C413 . C414 . 1.387(9) yes
C413 . H4131 . 1.000 no
C414 . C416 . 1.490(9) yes
C416 . H4161 . 1.000 no
C416 . H4162 . 1.000 no
C418 . C420 . 1.475(9) yes
C420 . C421 . 1.383(8) yes
C420 . C430 . 1.390(9) yes
C421 . C422 . 1.390(9) yes
C421 . H4211 . 1.000 no
C422 . C428 . 1.381(9) yes
C424 . C425 . 1.523(11) yes
C424 . H4241 . 1.000 no
C424 . H4242 . 1.000 no
C425 . C426 . 1.556(11) yes
C425 . C427 . 1.544(13) yes
C425 . C428 . 1.509(10) yes
C426 . H4261 . 1.000 no
C426 . H4262 . 1.000 no
C426 . H4263 . 1.000 no
C427 . H4271 . 1.000 no
C427 . H4272 . 1.000 no
C427 . H4273 . 1.000 no
C428 . C429 . 1.380(10) yes
C429 . C430 . 1.397(9) yes
C429 . H4291 . 1.000 no
C430 . H4301 . 1.000 no
C511 . C512 . 1.398(10) yes
C511 . C516 . 1.360(10) yes
C512 . C513 . 1.392(11) yes
C512 . H5121 . 1.000 no
C513 . C514 . 1.357(11) yes
C513 . H5131 . 1.000 no
C514 . C515 . 1.380(11) yes
C514 . H5141 . 1.000 no
C515 . C516 . 1.400(12) yes
C515 . H5151 . 1.000 no
C516 . H5161 . 1.000 no
C521 . C522 . 1.450(15) yes
C521 . C526 . 1.272(13) yes
C522 . C523 . 1.429(16) yes
C522 . H5221 . 1.000 no
C523 . C524 . 1.309(16) yes
C523 . H5231 . 1.000 no
C524 . C525 . 1.401(17) yes
C524 . H5241 . 1.000 no
C525 . C526 . 1.476(15) yes
C525 . H5251 . 1.000 no
C526 . H5261 . 1.000 no
C531 . C532 . 1.38(2) yes
C531 . C536 . 1.38(2) yes
C532 . C533 . 1.40(2) yes
C532 . H5321 . 1.000 no
C533 . C534 . 1.35(2) yes
C533 . H5331 . 1.000 no
C534 . C535 . 1.41(2) yes
C534 . H5341 . 1.000 no
C535 . C536 . 1.49(2) yes
C535 . H5351 . 1.000 no
C536 . H5361 . 1.000 no
C541 . C542 . 1.38(2) yes
C541 . C546 . 1.40(2) yes
C542 . C543 . 1.36(2) yes
C542 . H5421 . 1.000 no
C543 . C544 . 1.34(2) yes
C543 . H5431 . 1.000 no
C544 . C545 . 1.42(2) yes
C544 . H5441 . 1.000 no
C545 . C546 . 1.39(2) yes
C545 . H5451 . 1.000 no
C546 . H5461 . 1.000 no
C551 . C552 . 1.40(2) yes
C551 . C556 . 1.36(2) yes
C552 . C553 . 1.37(2) yes
C552 . H5521 . 1.000 no
C553 . C554 . 1.39(2) yes
C553 . H5531 . 1.000 no
C554 . C555 . 1.43(2) yes
C554 . H5541 . 1.000 no
C555 . C556 . 1.43(2) yes
C555 . H5551 . 1.000 no
C556 . H5561 . 1.000 no
C561 . C562 . 1.41(2) yes
C561 . C566 . 1.38(2) yes
C562 . C563 . 1.43(2) yes
C562 . H5621 . 1.000 no
C563 . C564 . 1.35(2) yes
C563 . H5631 . 1.000 no
C564 . C565 . 1.41(2) yes
C564 . H5641 . 1.000 no
C565 . C566 . 1.40(2) yes
C565 . H5651 . 1.000 no
C566 . H5661 . 1.000 no
C571 . C572 . 1.44(3) yes
C571 . C576 . 1.34(3) yes
C572 . C573 . 1.42(3) yes
C572 . H5721 . 1.000 no
C573 . C574 . 1.42(3) yes
C573 . H5731 . 1.000 no
C574 . C575 . 1.38(3) yes
C574 . H5741 . 1.000 no
C575 . C576 . 1.42(3) yes
C575 . H5751 . 1.000 no
C576 . H5761 . 1.000 no
C802 . C803 . 1.35(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 N101 C102 C103 . . . . 178.4(5) no
Fe1 N101 C106 N107 . . . . 6.1(7) no
Fe1 N101 C106 C105 . . . . -176.1(5) no
Fe1 N108 N107 C106 . . . . -3.2(7) no
Fe1 N108 C109 C110 . . . . 6.8(8) no
Fe1 N115 C110 C109 . . . . -1.6(7) no
Fe1 N115 C110 C111 . . . . -179.9(6) no
Fe1 N115 C114 C113 . . . . 178.9(5) no
Fe1 N115 C114 C116 . . . . 0.5(9) no
Fe1 N301 C302 C303 . . . . -178.5(7) no
Fe1 N301 C306 N307 . . . . -1.4(8) no
Fe1 N301 C306 C305 . . . . 178.4(6) no
Fe1 N308 N307 C306 . . . . 3.1(7) no
Fe1 N308 C309 C310 . . . . 5.3(8) no
Fe1 N315 C310 C309 . . . . -6.9(7) no
Fe1 N315 C310 C311 . . . . 173.7(5) no
Fe1 N315 C314 C313 . . . . -173.5(5) no
Fe1 N315 C314 C316 . . . . 8.3(9) no
Fe2 N201 C202 C203 . . . . 178.6(7) no
Fe2 N201 C206 N207 . . . . -1.7(9) no
Fe2 N201 C206 C205 . . . . -179.0(7) no
Fe2 N208 N207 C206 . . . . 1.4(8) no
Fe2 N208 C209 C210 . . . . 3.6(9) no
Fe2 N215 C210 C209 . . . . -7.2(8) no
Fe2 N215 C210 C211 . . . . 174.4(7) no
Fe2 N215 C214 C213 . . . . -171.8(6) no
Fe2 N215 C214 C216 . . . . 10(1) no
Fe2 N401 C402 C403 . . . . 175.0(6) no
Fe2 N401 C406 N407 . . . . 1.3(9) no
Fe2 N401 C406 C405 . . . . -176.6(7) no
Fe2 N408 N407 C406 . . . . 4.9(8) no
Fe2 N408 C409 C410 . . . . 6.2(9) no
Fe2 N415 C410 C409 . . . . -4.6(7) no
Fe2 N415 C410 C411 . . . . 175.2(5) no
Fe2 N415 C414 C413 . . . . -173.8(5) no
Fe2 N415 C414 C416 . . . . 8(1) no
S51 C511 C512 C513 . . . . 179.1(6) no
S51 C511 C516 C515 . . . . -178.6(7) no
S52 C521 C522 C523 . . . . 178.7(9) no
S52 C521 C526 C525 . . . . 178.7(9) no
O117 C116 C114 N115 . . . . 88.5(6) no
O117 C116 C114 C113 . . . . -89.9(7) no
O117 C118 C120 C121 . . . . -177.9(5) no
O117 C118 C120 C130 . . . . 0.3(8) no
O119 C118 O117 C116 . . . . 4.0(8) no
O119 C118 C120 C121 . . . . 0.6(9) no
O119 C118 C120 C130 . . . . 178.7(6) no
O217 C216 C214 N215 . . . . 85.1(8) no
O217 C216 C214 C213 . . . . -93.3(8) no
O217 C218 C220 C221 . . . . 22.7(9) no
O217 C218 C220 C230 . . . . -159.2(6) no
O219 C218 O217 C216 . . . . 4(1) no
O219 C218 C220 C221 . . . . -159.5(8) no
O219 C218 C220 C230 . . . . 19(1) no
O317 C316 C314 N315 . . . . 90.0(6) no
O317 C316 C314 C313 . . . . -88.2(7) no
O317 C318 C320 C321 . . . . 15(1) no
O317 C318 C320 C330 . . . . -168.2(6) no
O319 C318 O317 C316 . . . . 5.6(9) no
O319 C318 C320 C321 . . . . -165.3(7) no
O319 C318 C320 C330 . . . . 12(1) no
O417 C416 C414 N415 . . . . 78.1(7) no
O417 C416 C414 C413 . . . . -99.8(7) no
O417 C418 C420 C421 . . . . -174.9(5) no
O417 C418 C420 C430 . . . . 5.3(8) no
O419 C418 O417 C416 . . . . 5.3(8) no
O419 C418 C420 C421 . . . . 5.1(9) no
O419 C418 C420 C430 . . . . -174.7(6) no
O511 S51 C511 C512 . . . . -1.8(7) no
O511 S51 C511 C516 . . . . 177.8(6) no
O512 S51 C511 C512 . . . . -119.5(6) no
O512 S51 C511 C516 . . . . 60.0(7) no
O513 S51 C511 C512 . . . . 121.0(7) no
O513 S51 C511 C516 . . . . -59.5(8) no
O521 S52 C521 C522 . . . . -170.3(9) no
O521 S52 C521 C526 . . . . 8(1) no
O522 S52 C521 C522 . . . . -54(1) no
O522 S52 C521 C526 . . . . 125(1) no
O523 S52 C521 C522 . . . . 69(1) no
O523 S52 C521 C526 . . . . -113(1) no
N101 Fe1 N108 N107 . . . . 5.1(4) no
N101 Fe1 N108 C109 . . . . 176.1(5) no
N101 Fe1 N115 C110 . . . . 10.3(8) no
N101 Fe1 N115 C114 . . . . -169.4(6) no
N101 Fe1 N301 C302 . . . . -84.7(6) no
N101 Fe1 N301 C306 . . . . 95.9(5) no
N101 Fe1 N308 N307 . . . . -93.9(4) no
N101 Fe1 N308 C309 . . . . 81.8(5) no
N101 Fe1 N315 C310 . . . . -86.6(4) no
N101 Fe1 N315 C314 . . . . 88.5(6) no
N101 C102 C103 C104 . . . . -2(1) no
N101 C106 N107 N108 . . . . -2.1(9) no
N101 C106 C105 C104 . . . . -2(1) no
N107 N108 Fe1 N115 . . . . -177.1(5) no
N107 N108 Fe1 N301 . . . . -86.4(4) no
N107 N108 Fe1 N308 . . . . -52(2) no
N107 N108 Fe1 N315 . . . . 91.4(4) no
N107 N108 C109 C110 . . . . 177.4(6) no
N107 C106 N101 C102 . . . . -174.0(6) no
N107 C106 C105 C104 . . . . 175.5(7) no
N108 Fe1 N101 C102 . . . . 174.2(6) no
N108 Fe1 N101 C106 . . . . -5.9(4) no
N108 Fe1 N115 C110 . . . . 3.9(4) no
N108 Fe1 N115 C114 . . . . -175.8(6) no
N108 Fe1 N301 C302 . . . . -4.1(7) no
N108 Fe1 N301 C306 . . . . 176.4(5) no
N108 Fe1 N308 N307 . . . . -38(2) no
N108 Fe1 N308 C309 . . . . 138(1) no
N108 Fe1 N315 C310 . . . . -166.4(4) no
N108 Fe1 N315 C314 . . . . 8.7(6) no
N108 N107 C106 C105 . . . . -179.9(6) no
N108 C109 C110 N115 . . . . -2.9(9) no
N108 C109 C110 C111 . . . . 175.4(6) no
N115 Fe1 N101 C102 . . . . 167.8(6) no
N115 Fe1 N101 C106 . . . . -12.3(8) no
N115 Fe1 N108 C109 . . . . -6.1(5) no
N115 Fe1 N301 C302 . . . . 75.4(6) no
N115 Fe1 N301 C306 . . . . -104.1(5) no
N115 Fe1 N308 N307 . . . . 85.2(4) no
N115 Fe1 N308 C309 . . . . -99.1(5) no
N115 Fe1 N315 C310 . . . . 113.0(4) no
N115 Fe1 N315 C314 . . . . -71.9(6) no
N115 C110 C111 C112 . . . . 1(1) no
N115 C114 C113 C112 . . . . 1(1) no
N201 Fe2 N208 N207 . . . . -1.8(5) no
N201 Fe2 N208 C209 . . . . 172.3(6) no
N201 Fe2 N215 C210 . . . . 2(1) no
N201 Fe2 N215 C214 . . . . 175.8(7) no
N201 Fe2 N401 C402 . . . . -83.2(7) no
N201 Fe2 N401 C406 . . . . 95.1(5) no
N201 Fe2 N408 N407 . . . . -91.9(5) no
N201 Fe2 N408 C409 . . . . 81.5(6) no
N201 Fe2 N415 C410 . . . . -88.2(5) no
N201 Fe2 N415 C414 . . . . 87.0(6) no
N201 C202 C203 C204 . . . . 2(2) no
N201 C206 N207 N208 . . . . 0.3(9) no
N201 C206 C205 C204 . . . . -1(1) no
N207 N208 Fe2 N215 . . . . 179.9(5) no
N207 N208 Fe2 N401 . . . . -90.4(5) no
N207 N208 Fe2 N415 . . . . 84.7(5) no
N207 N208 C209 C210 . . . . 177.4(6) no
N207 C206 N201 C202 . . . . 179.2(7) no
N207 C206 C205 C204 . . . . -177.7(9) no
N208 Fe2 N201 C202 . . . . -179.1(7) no
N208 Fe2 N201 C206 . . . . 1.8(5) no
N208 Fe2 N215 C210 . . . . 7.0(5) no
N208 Fe2 N215 C214 . . . . -179.1(7) no
N208 Fe2 N401 C402 . . . . -2.8(7) no
N208 Fe2 N401 C406 . . . . 175.4(5) no
N208 Fe2 N415 C410 . . . . -168.1(4) no
N208 Fe2 N415 C414 . . . . 7.1(7) no
N208 N207 C206 C205 . . . . 177.6(8) no
N208 C209 C210 N215 . . . . 3(1) no
N208 C209 C210 C211 . . . . -178.5(7) no
N215 Fe2 N201 C202 . . . . -174.1(7) no
N215 Fe2 N201 C206 . . . . 7(1) no
N215 Fe2 N208 C209 . . . . -6.0(6) no
N215 Fe2 N401 C402 . . . . 77.6(7) no
N215 Fe2 N401 C406 . . . . -104.1(5) no
N215 Fe2 N408 N407 . . . . 84.6(5) no
N215 Fe2 N408 C409 . . . . -102.0(6) no
N215 Fe2 N415 C410 . . . . 109.9(4) no
N215 Fe2 N415 C414 . . . . -74.9(6) no
N215 C210 C211 C212 . . . . -2(1) no
N215 C214 C213 C212 . . . . -0(1) no
N301 Fe1 N101 C102 . . . . -95.4(6) no
N301 Fe1 N101 C106 . . . . 84.5(4) no
N301 Fe1 N108 C109 . . . . 84.6(5) no
N301 Fe1 N115 C110 . . . . -86.7(4) no
N301 Fe1 N115 C114 . . . . 93.6(6) no
N301 Fe1 N308 N307 . . . . -2.9(4) no
N301 Fe1 N308 C309 . . . . 172.8(6) no
N301 Fe1 N315 C310 . . . . 7.1(9) no
N301 Fe1 N315 C314 . . . . -177.8(6) no
N301 C302 C303 C304 . . . . -0(2) no
N301 C306 N307 N308 . . . . -1.0(9) no
N301 C306 C305 C304 . . . . 0(1) no
N307 N308 Fe1 N315 . . . . 177.1(5) no
N307 N308 C309 C310 . . . . -179.2(6) no
N307 C306 N301 C302 . . . . 179.1(6) no
N307 C306 C305 C304 . . . . -179.8(8) no
N308 Fe1 N101 C102 . . . . -14.6(6) no
N308 Fe1 N101 C106 . . . . 165.3(4) no
N308 Fe1 N108 C109 . . . . 119(1) no
N308 Fe1 N115 C110 . . . . -167.3(4) no
N308 Fe1 N115 C114 . . . . 13.0(6) no
N308 Fe1 N301 C302 . . . . -178.2(7) no
N308 Fe1 N301 C306 . . . . 2.3(5) no
N308 Fe1 N315 C310 . . . . 7.3(4) no
N308 Fe1 N315 C314 . . . . -177.6(6) no
N308 N307 C306 C305 . . . . 179.3(7) no
N308 C309 C310 N315 . . . . 1.7(9) no
N308 C309 C310 C311 . . . . -178.8(6) no
N315 Fe1 N101 C102 . . . . 64.5(6) no
N315 Fe1 N101 C106 . . . . -115.7(4) no
N315 Fe1 N108 C109 . . . . -97.6(5) no
N315 Fe1 N115 C110 . . . . 112.7(4) no
N315 Fe1 N115 C114 . . . . -67.0(6) no
N315 Fe1 N301 C302 . . . . -178.0(6) no
N315 Fe1 N301 C306 . . . . 2.5(9) no
N315 Fe1 N308 C309 . . . . -7.2(5) no
N315 C310 C311 C312 . . . . 0.8(9) no
N315 C314 C313 C312 . . . . 1(1) no
N401 Fe2 N201 C202 . . . . -85.2(7) no
N401 Fe2 N201 C206 . . . . 95.8(5) no
N401 Fe2 N208 C209 . . . . 83.6(6) no
N401 Fe2 N215 C210 . . . . -86.8(5) no
N401 Fe2 N215 C214 . . . . 87.1(7) no
N401 Fe2 N408 N407 . . . . -3.3(5) no
N401 Fe2 N408 C409 . . . . 170.1(6) no
N401 Fe2 N415 C410 . . . . -3.1(9) no
N401 Fe2 N415 C414 . . . . 172.1(7) no
N401 C402 C403 C404 . . . . 4(1) no
N401 C406 N407 N408 . . . . -3.9(9) no
N401 C406 C405 C404 . . . . -1(1) no
N407 N408 Fe2 N415 . . . . 179.7(5) no
N407 N408 C409 C410 . . . . 179.2(6) no
N407 C406 N401 C402 . . . . 179.8(7) no
N407 C406 C405 C404 . . . . -178.7(8) no
N408 Fe2 N201 C202 . . . . -4.3(7) no
N408 Fe2 N201 C206 . . . . 176.6(5) no
N408 Fe2 N215 C210 . . . . -167.5(5) no
N408 Fe2 N215 C214 . . . . 6.4(7) no
N408 Fe2 N401 C402 . . . . -177.2(7) no
N408 Fe2 N401 C406 . . . . 1.0(5) no
N408 Fe2 N415 C410 . . . . 5.9(4) no
N408 Fe2 N415 C414 . . . . -179.0(6) no
N408 N407 C406 C405 . . . . 174.1(7) no
N408 C409 C410 N415 . . . . -0(1) no
N408 C409 C410 C411 . . . . 179.8(7) no
N415 Fe2 N201 C202 . . . . 75.6(7) no
N415 Fe2 N201 C206 . . . . -103.4(5) no
N415 Fe2 N208 C209 . . . . -101.3(6) no
N415 Fe2 N215 C210 . . . . 110.8(5) no
N415 Fe2 N215 C214 . . . . -75.3(7) no
N415 Fe2 N401 C402 . . . . -168.3(6) no
N415 Fe2 N401 C406 . . . . 10(1) no
N415 Fe2 N408 C409 . . . . -6.9(6) no
N415 C410 C411 C412 . . . . 1(1) no
N415 C414 C413 C412 . . . . -1(1) no
C102 N101 C106 C105 . . . . 4(1) no
C102 C103 C104 C105 . . . . 4(1) no
C103 C102 N101 C106 . . . . -1(1) no
C103 C104 C105 C106 . . . . -2(1) no
C106 N107 N108 C109 . . . . -174.2(6) no
C109 C110 N115 C114 . . . . 178.1(6) no
C109 C110 C111 C112 . . . . -177.2(7) no
C110 N115 C114 C113 . . . . -0.8(9) no
C110 N115 C114 C116 . . . . -179.2(6) no
C110 C111 C112 C113 . . . . -1(1) no
C111 C110 N115 C114 . . . . -0(1) no
C111 C112 C113 C114 . . . . -0(1) no
C112 C113 C114 C116 . . . . 179.3(7) no
C114 C116 O117 C118 . . . . 171.1(5) no
C116 O117 C118 C120 . . . . -177.6(4) no
C118 C120 C121 C122 . . . . 174.6(5) no
C118 C120 C130 C129 . . . . -175.1(6) no
C120 C121 C122 C123 . . . . -175.9(6) no
C120 C121 C122 C128 . . . . 1.9(9) no
C120 C130 C129 C128 . . . . -1(1) no
C121 C120 C130 C129 . . . . 3.0(9) no
C121 C122 C123 C124 . . . . -166.9(6) no
C121 C122 C123 C222 . . . . -44(1) no
C121 C122 C123 C224 . . . . 70.0(9) no
C121 C122 C128 C125 . . . . -177.4(6) no
C121 C122 C128 C129 . . . . 0(1) no
C122 C121 C120 C130 . . . . -3.6(9) no
C122 C123 C124 C125 . . . . -24.9(7) no
C122 C123 C222 C221 . . . . -47(1) no
C122 C123 C222 C228 . . . . 134.7(7) no
C122 C123 C224 C225 . . . . -144.8(7) no
C122 C128 C125 C124 . . . . -16.2(8) no
C122 C128 C125 C126 . . . . 101(1) no
C122 C128 C125 C127 . . . . -136.0(8) no
C122 C128 C129 C130 . . . . -1(1) no
C123 C122 C128 C125 . . . . 0.8(8) no
C123 C122 C128 C129 . . . . 178.5(6) no
C123 C124 C125 C126 . . . . -90.3(8) no
C123 C124 C125 C127 . . . . 145.3(7) no
C123 C124 C125 C128 . . . . 25.1(7) no
C123 C222 C221 C220 . . . . -176.2(7) no
C123 C222 C228 C225 . . . . -1.5(9) no
C123 C222 C228 C229 . . . . 176.8(7) no
C123 C224 C225 C226 . . . . -93.2(8) no
C123 C224 C225 C227 . . . . 141.9(9) no
C123 C224 C225 C228 . . . . 21.6(9) no
C124 C123 C122 C128 . . . . 15.0(7) no
C124 C123 C222 C221 . . . . 69.1(9) no
C124 C123 C222 C228 . . . . -109.2(7) no
C124 C123 C224 C225 . . . . 100.3(9) no
C124 C125 C128 C129 . . . . 166.2(7) no
C125 C124 C123 C222 . . . . -148.7(6) no
C125 C124 C123 C224 . . . . 95.6(8) no
C125 C128 C129 C130 . . . . 176.3(7) no
C126 C125 C128 C129 . . . . -76(1) no
C127 C125 C128 C129 . . . . 46(1) no
C128 C122 C123 C222 . . . . 137.8(7) no
C128 C122 C123 C224 . . . . -108.1(8) no
C202 N201 C206 C205 . . . . 2(1) no
C202 C203 C204 C205 . . . . -0(2) no
C203 C202 N201 C206 . . . . -2(1) no
C203 C204 C205 C206 . . . . -0(2) no
C206 N207 N208 C209 . . . . -172.5(7) no
C209 C210 N215 C214 . . . . 177.7(7) no
C209 C210 C211 C212 . . . . 180.0(8) no
C210 N215 C214 C213 . . . . 2(1) no
C210 N215 C214 C216 . . . . -176.6(7) no
C210 C211 C212 C213 . . . . 3(1) no
C211 C210 N215 C214 . . . . -1(1) no
C211 C212 C213 C214 . . . . -2(1) no
C212 C213 C214 C216 . . . . 178.0(8) no
C214 C216 O217 C218 . . . . -170.8(6) no
C216 O217 C218 C220 . . . . -177.7(6) no
C218 C220 C221 C222 . . . . 178.3(6) no
C218 C220 C230 C229 . . . . 178.9(6) no
C220 C221 C222 C228 . . . . 2(1) no
C220 C230 C229 C228 . . . . 3(1) no
C221 C220 C230 C229 . . . . -3(1) no
C221 C222 C123 C224 . . . . -167.1(7) no
C221 C222 C228 C225 . . . . -179.9(7) no
C221 C222 C228 C229 . . . . -2(1) no
C222 C123 C224 C225 . . . . -22.2(8) no
C222 C221 C220 C230 . . . . 0(1) no
C222 C228 C225 C224 . . . . -13(1) no
C222 C228 C225 C226 . . . . 103(1) no
C222 C228 C225 C227 . . . . -133.1(9) no
C222 C228 C229 C230 . . . . -1(1) no
C224 C123 C222 C228 . . . . 14.7(8) no
C224 C225 C228 C229 . . . . 169.3(8) no
C225 C228 C229 C230 . . . . 177.0(8) no
C226 C225 C228 C229 . . . . -76(1) no
C227 C225 C228 C229 . . . . 49(1) no
C302 N301 C306 C305 . . . . -1(1) no
C302 C303 C304 C305 . . . . -1(2) no
C303 C302 N301 C306 . . . . 1(1) no
C303 C304 C305 C306 . . . . 1(1) no
C306 N307 N308 C309 . . . . -172.6(6) no
C309 C310 N315 C314 . . . . 177.2(6) no
C309 C310 C311 C312 . . . . -178.7(6) no
C310 N315 C314 C313 . . . . 1.4(9) no
C310 N315 C314 C316 . . . . -176.8(6) no
C310 C311 C312 C313 . . . . 2(1) no
C311 C310 N315 C314 . . . . -2.2(9) no
C311 C312 C313 C314 . . . . -2(1) no
C312 C313 C314 C316 . . . . 179.0(7) no
C314 C316 O317 C318 . . . . -172.6(5) no
C316 O317 C318 C320 . . . . -174.4(6) no
C318 C320 C321 C322 . . . . 176.9(7) no
C318 C320 C330 C329 . . . . -179.1(7) no
C320 C321 C322 C323 . . . . -175.3(7) no
C320 C321 C322 C328 . . . . 1(1) no
C320 C330 C329 C328 . . . . 4(1) no
C321 C320 C330 C329 . . . . -2(1) no
C321 C322 C323 C324 . . . . -168.3(7) no
C321 C322 C323 C422 . . . . -44(1) no
C321 C322 C323 C424 . . . . 70.7(9) no
C321 C322 C328 C325 . . . . -178.2(6) no
C321 C322 C328 C329 . . . . 1(1) no
C322 C321 C320 C330 . . . . -0(1) no
C322 C323 C324 C325 . . . . -23.1(8) no
C322 C323 C422 C421 . . . . -47.7(9) no
C322 C323 C422 C428 . . . . 133.7(6) no
C322 C323 C424 C425 . . . . -145.8(6) no
C322 C328 C325 C324 . . . . -12.9(9) no
C322 C328 C325 C326 . . . . 105.4(7) no
C322 C328 C325 C327 . . . . -133.7(7) no
C322 C328 C329 C330 . . . . -3(1) no
C323 C322 C328 C325 . . . . -1.8(9) no
C323 C322 C328 C329 . . . . 177.4(7) no
C323 C324 C325 C326 . . . . -94.7(7) no
C323 C324 C325 C327 . . . . 142.8(7) no
C323 C324 C325 C328 . . . . 22.3(8) no
C323 C422 C421 C420 . . . . -179.1(6) no
C323 C422 C428 C425 . . . . 1.5(8) no
C323 C422 C428 C429 . . . . 179.8(7) no
C323 C424 C425 C426 . . . . -92.9(8) no
C323 C424 C425 C427 . . . . 145.5(7) no
C323 C424 C425 C428 . . . . 23.6(8) no
C324 C323 C322 C328 . . . . 15.5(8) no
C324 C323 C422 C421 . . . . 69.3(9) no
C324 C323 C422 C428 . . . . -109.3(7) no
C324 C323 C424 C425 . . . . 100.7(7) no
C324 C325 C328 C329 . . . . 168.1(8) no
C325 C324 C323 C422 . . . . -148.1(6) no
C325 C324 C323 C424 . . . . 96.6(7) no
C325 C328 C329 C330 . . . . 176.0(8) no
C326 C325 C328 C329 . . . . -74(1) no
C327 C325 C328 C329 . . . . 47(1) no
C328 C322 C323 C422 . . . . 139.8(6) no
C328 C322 C323 C424 . . . . -105.5(7) no
C402 N401 C406 C405 . . . . 2(1) no
C402 C403 C404 C405 . . . . -2(1) no
C403 C402 N401 C406 . . . . -3(1) no
C403 C404 C405 C406 . . . . 1(1) no
C406 N407 N408 C409 . . . . -168.4(7) no
C409 C410 N415 C414 . . . . 179.4(6) no
C409 C410 C411 C412 . . . . -179.7(7) no
C410 N415 C414 C413 . . . . 1.2(9) no
C410 N415 C414 C416 . . . . -176.7(6) no
C410 C411 C412 C413 . . . . -1(1) no
C411 C410 N415 C414 . . . . -1(1) no
C411 C412 C413 C414 . . . . 1(1) no
C412 C413 C414 C416 . . . . 176.6(7) no
C414 C416 O417 C418 . . . . 177.7(5) no
C416 O417 C418 C420 . . . . -174.7(5) no
C418 C420 C421 C422 . . . . 179.8(5) no
C418 C420 C430 C429 . . . . -179.3(6) no
C420 C421 C422 C428 . . . . -0.6(9) no
C420 C430 C429 C428 . . . . -0(1) no
C421 C420 C430 C429 . . . . 0.9(9) no
C421 C422 C323 C424 . . . . -168.3(6) no
C421 C422 C428 C425 . . . . -177.3(6) no
C421 C422 C428 C429 . . . . 1(1) no
C422 C323 C424 C425 . . . . -22.4(7) no
C422 C421 C420 C430 . . . . -0.4(9) no
C422 C428 C425 C424 . . . . -15.7(8) no
C422 C428 C425 C426 . . . . 102.7(7) no
C422 C428 C425 C427 . . . . -136.7(7) no
C422 C428 C429 C430 . . . . -1(1) no
C424 C323 C422 C428 . . . . 13.0(7) no
C424 C425 C428 C429 . . . . 166.1(7) no
C425 C428 C429 C430 . . . . 177.5(7) no
C426 C425 C428 C429 . . . . -75.5(9) no
C427 C425 C428 C429 . . . . 45(1) no
C511 C512 C513 C514 . . . . 1(1) no
C511 C516 C515 C514 . . . . -2(1) no
C512 C511 C516 C515 . . . . 1(1) no
C512 C513 C514 C515 . . . . -2(1) no
C513 C512 C511 C516 . . . . -0(1) no
C513 C514 C515 C516 . . . . 3(1) no
C521 C522 C523 C524 . . . . 5(2) no
C521 C526 C525 C524 . . . . 1(2) no
C522 C521 C526 C525 . . . . -3(2) no
C522 C523 C524 C525 . . . . -7(2) no
C523 C522 C521 C526 . . . . 0(2) no
C523 C524 C525 C526 . . . . 3(2) no
