# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_090719_SNS_26iPr_rev2

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H40 Cl3 N3 S2'
_chemical_formula_moiety         'C32 H40 Cl3 N3 S2'
_chemical_formula_weight         637.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.089(3)
_cell_length_b                   15.277(3)
_cell_length_c                   18.575(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.530(3)
_cell_angle_gamma                90.0000
_cell_volume                     3400.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344.00
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            26859
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7774
_reflns_number_gt                4425
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1941
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7774
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0579P)²+3.4688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 1.21940(14) 0.07996(10) 0.21213(9) 0.0945(6) Uani 1.0 4 d . . .
Cl2 Cl 1.09474(11) 0.05108(10) 0.07307(7) 0.0747(5) Uani 1.0 4 d . . .
Cl3 Cl 1.00437(14) -0.00462(12) 0.19855(12) 0.1190(8) Uani 1.0 4 d . . .
S1 S 1.13722(10) 0.43039(7) 0.42220(6) 0.0467(3) Uani 1.0 4 d . . .
S2 S 0.66506(10) 0.08248(8) 0.43127(7) 0.0568(4) Uani 1.0 4 d . . .
N1 N 0.9156(3) 0.23932(17) 0.40614(15) 0.0264(7) Uani 1.0 4 d . . .
N2 N 1.1041(3) 0.27711(19) 0.35786(16) 0.0317(7) Uani 1.0 4 d . . .
N3 N 0.8203(3) 0.09974(18) 0.34427(16) 0.0313(7) Uani 1.0 4 d . . .
C1 C 1.0711(3) 0.3372(3) 0.40286(19) 0.0312(8) Uani 1.0 4 d . . .
C2 C 0.7706(3) 0.1301(3) 0.3996(2) 0.0332(9) Uani 1.0 4 d . . .
C3 C 0.9682(3) 0.3111(3) 0.43462(19) 0.0295(8) Uani 1.0 4 d . . .
C4 C 0.9309(4) 0.3586(3) 0.4903(2) 0.0368(9) Uani 1.0 4 d . . .
C5 C 0.8362(4) 0.3302(3) 0.5178(3) 0.0451(11) Uani 1.0 4 d . . .
C6 C 0.7803(3) 0.2568(3) 0.4881(2) 0.0394(10) Uani 1.0 4 d . . .
C7 C 0.8241(3) 0.2126(3) 0.43261(19) 0.0311(8) Uani 1.0 4 d . . .
C8 C 1.1962(3) 0.2853(3) 0.3172(2) 0.0325(9) Uani 1.0 4 d . . .
C9 C 1.1740(4) 0.3176(3) 0.2460(2) 0.0376(9) Uani 1.0 4 d . . .
C10 C 1.2640(4) 0.3216(3) 0.2064(3) 0.0496(11) Uani 1.0 4 d . . .
C11 C 1.3679(4) 0.2936(3) 0.2355(3) 0.0558(13) Uani 1.0 4 d . . .
C12 C 1.3875(4) 0.2625(3) 0.3053(3) 0.0511(12) Uani 1.0 4 d . . .
C13 C 1.3027(4) 0.2584(3) 0.3486(3) 0.0393(10) Uani 1.0 4 d . . .
C14 C 1.3236(4) 0.2246(3) 0.4258(3) 0.0509(12) Uani 1.0 4 d . . .
C15 C 1.4215(5) 0.2724(4) 0.4695(3) 0.0872(19) Uani 1.0 4 d . . .
C16 C 1.3434(5) 0.1260(4) 0.4259(3) 0.0788(17) Uani 1.0 4 d . . .
C17 C 1.0571(4) 0.3447(3) 0.2150(3) 0.0454(11) Uani 1.0 4 d . . .
C18 C 1.0538(5) 0.4132(4) 0.1555(3) 0.0796(17) Uani 1.0 4 d . . .
C19 C 0.9881(4) 0.2645(4) 0.1872(3) 0.0641(14) Uani 1.0 4 d . . .
C20 C 0.7946(3) 0.0185(3) 0.3069(2) 0.0322(9) Uani 1.0 4 d . . .
C21 C 0.8426(3) -0.0585(3) 0.3385(2) 0.0338(9) Uani 1.0 4 d . . .
C22 C 0.8203(4) -0.1360(3) 0.3011(3) 0.0411(10) Uani 1.0 4 d . . .
C23 C 0.7547(4) -0.1371(3) 0.2342(3) 0.0465(11) Uani 1.0 4 d . . .
C24 C 0.7110(4) -0.0610(3) 0.2042(3) 0.0458(11) Uani 1.0 4 d . . .
C25 C 0.7292(4) 0.0193(3) 0.2396(2) 0.0388(10) Uani 1.0 4 d . . .
C26 C 0.6806(5) 0.1020(3) 0.2040(3) 0.0534(13) Uani 1.0 4 d . . .
C27 C 0.5549(5) 0.1022(4) 0.2023(4) 0.0810(18) Uani 1.0 4 d . . .
C28 C 0.7135(5) 0.1145(4) 0.1289(3) 0.0759(17) Uani 1.0 4 d . . .
C29 C 0.9180(4) -0.0562(3) 0.4109(3) 0.0435(10) Uani 1.0 4 d . . .
C30 C 1.0381(5) -0.0401(6) 0.3974(4) 0.136(4) Uani 1.0 4 d . . .
C31 C 0.9096(7) -0.1361(4) 0.4544(4) 0.125(4) Uani 1.0 4 d . . .
C32 C 1.1272(4) 0.0099(3) 0.1604(3) 0.0523(12) Uani 1.0 4 d . . .
H2 H 1.0656 0.2281 0.3528 0.0380 Uiso 1.0 4 calc R . .
H3 H 0.8731 0.1323 0.3296 0.0375 Uiso 1.0 4 calc R . .
H4 H 0.9695 0.4094 0.5092 0.0441 Uiso 1.0 4 calc R . .
H5 H 0.8096 0.3608 0.5566 0.0541 Uiso 1.0 4 calc R . .
H6 H 0.7139 0.2371 0.5052 0.0473 Uiso 1.0 4 calc R . .
H10 H 1.2531 0.3442 0.1583 0.0595 Uiso 1.0 4 calc R . .
H11 H 1.4274 0.2958 0.2068 0.0670 Uiso 1.0 4 calc R . .
H12 H 1.4604 0.2435 0.3242 0.0613 Uiso 1.0 4 calc R . .
H14 H 1.2553 0.2360 0.4494 0.0611 Uiso 1.0 4 calc R . .
H15A H 1.4051 0.3352 0.4706 0.1046 Uiso 1.0 4 calc R . .
H15B H 1.4892 0.2631 0.4467 0.1046 Uiso 1.0 4 calc R . .
H15C H 1.4329 0.2495 0.5192 0.1046 Uiso 1.0 4 calc R . .
H16A H 1.3348 0.1021 0.4738 0.0946 Uiso 1.0 4 calc R . .
H16B H 1.4191 0.1141 0.4149 0.0946 Uiso 1.0 4 calc R . .
H16C H 1.2890 0.0984 0.3890 0.0946 Uiso 1.0 4 calc R . .
H17 H 1.0210 0.3708 0.2554 0.0544 Uiso 1.0 4 calc R . .
H18A H 1.0834 0.3881 0.1134 0.0955 Uiso 1.0 4 calc R . .
H18B H 1.0992 0.4637 0.1735 0.0955 Uiso 1.0 4 calc R . .
H18C H 0.9765 0.4320 0.1412 0.0955 Uiso 1.0 4 calc R . .
H19A H 0.9110 0.2823 0.1712 0.0769 Uiso 1.0 4 calc R . .
H19B H 0.9893 0.2214 0.2264 0.0769 Uiso 1.0 4 calc R . .
H19C H 1.0201 0.2384 0.1463 0.0769 Uiso 1.0 4 calc R . .
H22 H 0.8504 -0.1892 0.3216 0.0494 Uiso 1.0 4 calc R . .
H23 H 0.7400 -0.1910 0.2092 0.0557 Uiso 1.0 4 calc R . .
H24 H 0.6670 -0.0628 0.1580 0.0549 Uiso 1.0 4 calc R . .
H26 H 0.7111 0.1525 0.2346 0.0641 Uiso 1.0 4 calc R . .
H27A H 0.5248 0.1584 0.1833 0.0972 Uiso 1.0 4 calc R . .
H27B H 0.5361 0.0935 0.2515 0.0972 Uiso 1.0 4 calc R . .
H27C H 0.5224 0.0547 0.1708 0.0972 Uiso 1.0 4 calc R . .
H28A H 0.6853 0.0654 0.0979 0.0910 Uiso 1.0 4 calc R . .
H28B H 0.7949 0.1171 0.1321 0.0910 Uiso 1.0 4 calc R . .
H28C H 0.6813 0.1693 0.1082 0.0910 Uiso 1.0 4 calc R . .
H29 H 0.8944 -0.0056 0.4394 0.0522 Uiso 1.0 4 calc R . .
H30A H 1.0639 -0.0896 0.3704 0.1630 Uiso 1.0 4 calc R . .
H30B H 1.0859 -0.0341 0.4440 0.1630 Uiso 1.0 4 calc R . .
H30C H 1.0416 0.0137 0.3691 0.1630 Uiso 1.0 4 calc R . .
H31A H 0.9311 -0.1870 0.4273 0.1495 Uiso 1.0 4 calc R . .
H31B H 0.8326 -0.1432 0.4647 0.1495 Uiso 1.0 4 calc R . .
H31C H 0.9596 -0.1311 0.5003 0.1495 Uiso 1.0 4 calc R . .
H32 H 1.1642 -0.0484 0.1575 0.0627 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C32 1.741(5) yes . .
Cl2 C32 1.736(5) yes . .
Cl3 C32 1.742(5) yes . .
S1 C1 1.649(4) yes . .
S2 C2 1.642(4) yes . .
N1 C3 1.341(5) yes . .
N1 C7 1.332(5) yes . .
N2 C1 1.337(5) yes . .
N2 C8 1.430(5) yes . .
N3 C2 1.340(5) yes . .
N3 C20 1.437(5) yes . .
C1 C3 1.499(6) yes . .
C2 C7 1.511(5) yes . .
C3 C4 1.386(6) yes . .
C4 C5 1.383(6) yes . .
C5 C6 1.385(6) yes . .
C6 C7 1.394(6) yes . .
C8 C9 1.405(6) yes . .
C8 C13 1.403(5) yes . .
C9 C10 1.392(7) yes . .
C9 C17 1.513(6) yes . .
C10 C11 1.369(7) yes . .
C11 C12 1.373(8) yes . .
C12 C13 1.385(7) yes . .
C13 C14 1.512(6) yes . .
C14 C15 1.530(8) yes . .
C14 C16 1.526(7) yes . .
C17 C18 1.518(7) yes . .
C17 C19 1.533(7) yes . .
C20 C21 1.405(5) yes . .
C20 C25 1.388(5) yes . .
C21 C22 1.381(6) yes . .
C21 C29 1.524(6) yes . .
C22 C23 1.383(6) yes . .
C23 C24 1.365(6) yes . .
C24 C25 1.396(6) yes . .
C25 C26 1.508(6) yes . .
C26 C27 1.517(8) yes . .
C26 C28 1.512(8) yes . .
C29 C30 1.526(8) yes . .
C29 C31 1.474(8) yes . .
N2 H2 0.880 no . .
N3 H3 0.880 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 1.000 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17 1.000 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 1.000 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29 1.000 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 N1 C7 118.6(3) yes . . .
C1 N2 C8 125.9(3) yes . . .
C2 N3 C20 125.4(3) yes . . .
S1 C1 N2 123.6(3) yes . . .
S1 C1 C3 123.2(3) yes . . .
N2 C1 C3 113.2(3) yes . . .
S2 C2 N3 124.7(3) yes . . .
S2 C2 C7 122.4(3) yes . . .
N3 C2 C7 112.8(3) yes . . .
N1 C3 C1 115.9(3) yes . . .
N1 C3 C4 122.6(4) yes . . .
C1 C3 C4 121.5(3) yes . . .
C3 C4 C5 118.5(4) yes . . .
C4 C5 C6 119.4(4) yes . . .
C5 C6 C7 118.3(4) yes . . .
N1 C7 C2 116.0(4) yes . . .
N1 C7 C6 122.6(4) yes . . .
C2 C7 C6 121.4(4) yes . . .
N2 C8 C9 117.5(4) yes . . .
N2 C8 C13 119.3(4) yes . . .
C9 C8 C13 123.1(4) yes . . .
C8 C9 C10 116.5(4) yes . . .
C8 C9 C17 120.6(4) yes . . .
C10 C9 C17 122.9(4) yes . . .
C9 C10 C11 121.2(5) yes . . .
C10 C11 C12 121.1(5) yes . . .
C11 C12 C13 121.0(4) yes . . .
C8 C13 C12 117.0(4) yes . . .
C8 C13 C14 121.6(4) yes . . .
C12 C13 C14 121.4(4) yes . . .
C13 C14 C15 111.2(4) yes . . .
C13 C14 C16 110.2(4) yes . . .
C15 C14 C16 111.1(4) yes . . .
C9 C17 C18 113.6(4) yes . . .
C9 C17 C19 110.4(4) yes . . .
C18 C17 C19 110.2(4) yes . . .
N3 C20 C21 118.0(3) yes . . .
N3 C20 C25 119.3(3) yes . . .
C21 C20 C25 122.6(4) yes . . .
C20 C21 C22 117.7(4) yes . . .
C20 C21 C29 121.1(4) yes . . .
C22 C21 C29 121.2(4) yes . . .
C21 C22 C23 120.9(4) yes . . .
C22 C23 C24 120.0(4) yes . . .
C23 C24 C25 121.9(4) yes . . .
C20 C25 C24 116.8(4) yes . . .
C20 C25 C26 123.1(4) yes . . .
C24 C25 C26 120.1(4) yes . . .
C25 C26 C27 110.1(4) yes . . .
C25 C26 C28 112.1(4) yes . . .
C27 C26 C28 111.3(5) yes . . .
C21 C29 C30 109.2(4) yes . . .
C21 C29 C31 112.9(4) yes . . .
C30 C29 C31 111.1(6) yes . . .
Cl1 C32 Cl2 110.0(3) yes . . .
Cl1 C32 Cl3 111.8(3) yes . . .
Cl2 C32 Cl3 109.0(3) yes . . .
C1 N2 H2 117.035 no . . .
C8 N2 H2 117.038 no . . .
C2 N3 H3 117.294 no . . .
C20 N3 H3 117.296 no . . .
C3 C4 H4 120.741 no . . .
C5 C4 H4 120.740 no . . .
C4 C5 H5 120.291 no . . .
C6 C5 H5 120.284 no . . .
C5 C6 H6 120.873 no . . .
C7 C6 H6 120.866 no . . .
C9 C10 H10 119.396 no . . .
C11 C10 H10 119.401 no . . .
C10 C11 H11 119.417 no . . .
C12 C11 H11 119.443 no . . .
C11 C12 H12 119.502 no . . .
C13 C12 H12 119.499 no . . .
C13 C14 H14 108.059 no . . .
C15 C14 H14 108.070 no . . .
C16 C14 H14 108.060 no . . .
C14 C15 H15A 109.471 no . . .
C14 C15 H15B 109.467 no . . .
C14 C15 H15C 109.476 no . . .
H15A C15 H15B 109.463 no . . .
H15A C15 H15C 109.480 no . . .
H15B C15 H15C 109.470 no . . .
C14 C16 H16A 109.474 no . . .
C14 C16 H16B 109.466 no . . .
C14 C16 H16C 109.477 no . . .
H16A C16 H16B 109.475 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.467 no . . .
C9 C17 H17 107.469 no . . .
C18 C17 H17 107.462 no . . .
C19 C17 H17 107.462 no . . .
C17 C18 H18A 109.482 no . . .
C17 C18 H18B 109.471 no . . .
C17 C18 H18C 109.472 no . . .
H18A C18 H18B 109.472 no . . .
H18A C18 H18C 109.465 no . . .
H18B C18 H18C 109.466 no . . .
C17 C19 H19A 109.470 no . . .
C17 C19 H19B 109.467 no . . .
C17 C19 H19C 109.474 no . . .
H19A C19 H19B 109.467 no . . .
H19A C19 H19C 109.471 no . . .
H19B C19 H19C 109.477 no . . .
C21 C22 H22 119.525 no . . .
C23 C22 H22 119.547 no . . .
C22 C23 H23 119.972 no . . .
C24 C23 H23 119.989 no . . .
C23 C24 H24 119.047 no . . .
C25 C24 H24 119.048 no . . .
C25 C26 H26 107.725 no . . .
C27 C26 H26 107.726 no . . .
C28 C26 H26 107.717 no . . .
C26 C27 H27A 109.474 no . . .
C26 C27 H27B 109.475 no . . .
C26 C27 H27C 109.471 no . . .
H27A C27 H27B 109.465 no . . .
H27A C27 H27C 109.464 no . . .
H27B C27 H27C 109.479 no . . .
C26 C28 H28A 109.475 no . . .
C26 C28 H28B 109.478 no . . .
C26 C28 H28C 109.472 no . . .
H28A C28 H28B 109.464 no . . .
H28A C28 H28C 109.466 no . . .
H28B C28 H28C 109.472 no . . .
C21 C29 H29 107.806 no . . .
C30 C29 H29 107.804 no . . .
C31 C29 H29 107.806 no . . .
C29 C30 H30A 109.470 no . . .
C29 C30 H30B 109.470 no . . .
C29 C30 H30C 109.469 no . . .
H30A C30 H30B 109.473 no . . .
H30A C30 H30C 109.472 no . . .
H30B C30 H30C 109.473 no . . .
C29 C31 H31A 109.473 no . . .
C29 C31 H31B 109.469 no . . .
C29 C31 H31C 109.479 no . . .
H31A C31 H31B 109.466 no . . .
H31A C31 H31C 109.462 no . . .
H31B C31 H31C 109.478 no . . .
Cl1 C32 H32 108.633 no . . .
Cl2 C32 H32 108.637 no . . .
Cl3 C32 H32 108.636 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 N1 C7 C2 -178.4(3) no . . . .
C3 N1 C7 C6 0.6(5) no . . . .
C7 N1 C3 C1 179.5(3) no . . . .
C7 N1 C3 C4 -0.1(5) no . . . .
C1 N2 C8 C9 -93.2(4) no . . . .
C1 N2 C8 C13 88.9(4) no . . . .
C8 N2 C1 S1 -3.3(5) no . . . .
C8 N2 C1 C3 177.1(3) no . . . .
C2 N3 C20 C21 -81.9(5) no . . . .
C2 N3 C20 C25 101.7(4) no . . . .
C20 N3 C2 S2 -4.3(5) no . . . .
C20 N3 C2 C7 173.9(3) no . . . .
S1 C1 C3 N1 171.2(3) no . . . .
S1 C1 C3 C4 -9.2(5) no . . . .
N2 C1 C3 N1 -9.2(4) no . . . .
N2 C1 C3 C4 170.3(3) no . . . .
S2 C2 C7 N1 173.7(3) no . . . .
S2 C2 C7 C6 -5.4(5) no . . . .
N3 C2 C7 N1 -4.6(5) no . . . .
N3 C2 C7 C6 176.3(3) no . . . .
N1 C3 C4 C5 0.4(5) no . . . .
C1 C3 C4 C5 -179.1(3) no . . . .
C3 C4 C5 C6 -1.3(6) no . . . .
C4 C5 C6 C7 1.8(6) no . . . .
C5 C6 C7 N1 -1.5(6) no . . . .
C5 C6 C7 C2 177.5(3) no . . . .
N2 C8 C9 C10 -177.4(3) no . . . .
N2 C8 C9 C17 1.5(5) no . . . .
N2 C8 C13 C12 176.0(3) no . . . .
N2 C8 C13 C14 -2.8(5) no . . . .
C9 C8 C13 C12 -1.8(5) no . . . .
C9 C8 C13 C14 179.4(3) no . . . .
C13 C8 C9 C10 0.4(5) no . . . .
C13 C8 C9 C17 179.4(3) no . . . .
C8 C9 C10 C11 1.3(6) no . . . .
C8 C9 C17 C18 153.8(3) no . . . .
C8 C9 C17 C19 -81.9(4) no . . . .
C10 C9 C17 C18 -27.3(6) no . . . .
C10 C9 C17 C19 97.0(5) no . . . .
C17 C9 C10 C11 -177.7(4) no . . . .
C9 C10 C11 C12 -1.5(7) no . . . .
C10 C11 C12 C13 0.0(7) no . . . .
C11 C12 C13 C8 1.5(6) no . . . .
C11 C12 C13 C14 -179.7(4) no . . . .
C8 C13 C14 C15 -128.5(4) no . . . .
C8 C13 C14 C16 107.8(4) no . . . .
C12 C13 C14 C15 52.8(5) no . . . .
C12 C13 C14 C16 -70.9(5) no . . . .
N3 C20 C21 C22 -178.0(3) no . . . .
N3 C20 C21 C29 1.1(6) no . . . .
N3 C20 C25 C24 177.2(3) no . . . .
N3 C20 C25 C26 -1.6(6) no . . . .
C21 C20 C25 C24 1.0(6) no . . . .
C21 C20 C25 C26 -177.8(4) no . . . .
C25 C20 C21 C22 -1.8(6) no . . . .
C25 C20 C21 C29 177.4(4) no . . . .
C20 C21 C22 C23 1.2(6) no . . . .
C20 C21 C29 C30 -88.2(5) no . . . .
C20 C21 C29 C31 147.6(4) no . . . .
C22 C21 C29 C30 90.9(5) no . . . .
C22 C21 C29 C31 -33.2(6) no . . . .
C29 C21 C22 C23 -177.9(4) no . . . .
C21 C22 C23 C24 0.0(7) no . . . .
C22 C23 C24 C25 -0.8(7) no . . . .
C23 C24 C25 C20 0.3(7) no . . . .
C23 C24 C25 C26 179.2(4) no . . . .
C20 C25 C26 C27 -111.1(4) no . . . .
C20 C25 C26 C28 124.4(4) no . . . .
C24 C25 C26 C27 70.1(5) no . . . .
C24 C25 C26 C28 -54.4(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C4 3.139(5) no . .
S1 C8 3.097(4) no . .
S2 C6 3.125(4) no . .
S2 C20 3.114(5) no . .
N1 N2 2.620(5) no . .
N1 N3 2.617(4) no . .
N1 C5 2.769(6) no . .
N2 C14 2.898(6) no . .
N2 C17 2.836(5) no . .
N2 C19 3.299(6) no . .
N3 C26 2.913(6) no . .
N3 C29 2.868(5) no . .
N3 C30 3.433(8) no . .
C1 C9 3.328(6) no . .
C1 C13 3.323(6) no . .
C1 C14 3.481(6) no . .
C1 C17 3.474(6) no . .
C2 C21 3.256(6) no . .
C2 C25 3.400(6) no . .
C2 C29 3.350(6) no . .
C3 C6 2.725(6) no . .
C4 C7 2.724(5) no . .
C8 C11 2.730(7) no . .
C8 C16 3.496(7) no . .
C8 C19 3.266(6) no . .
C9 C12 2.800(6) no . .
C10 C13 2.794(6) no . .
C10 C18 2.946(7) no . .
C10 C19 3.420(7) no . .
C12 C15 3.027(8) no . .
C12 C16 3.156(8) no . .
C20 C23 2.745(6) no . .
C20 C27 3.512(7) no . .
C20 C30 3.315(7) no . .
C21 C24 2.776(6) no . .
C22 C25 2.795(6) no . .
C22 C30 3.323(8) no . .
C22 C31 2.911(8) no . .
C24 C27 3.124(7) no . .
C24 C28 3.027(7) no . .
Cl3 C11 3.591(5) no . 2_745
Cl3 C20 3.455(5) no . .
Cl3 C21 3.548(5) no . .
Cl3 C25 3.527(5) no . .
N1 C31 3.496(7) no . 3_756
C3 C31 3.575(7) no . 3_756
C11 Cl3 3.591(5) no . 2_755
C20 Cl3 3.455(5) no . .
C21 Cl3 3.548(5) no . .
C25 Cl3 3.527(5) no . .
C31 N1 3.496(7) no . 3_756
C31 C3 3.575(7) no . 3_756
S1 H2 3.4161 no . .
S1 H4 2.7718 no . .
S1 H14 3.3045 no . .
S1 H15A 3.5560 no . .
S1 H17 3.3553 no . .
S2 H3 3.4229 no . .
S2 H6 2.7572 no . .
S2 H27B 3.4988 no . .
S2 H29 3.0674 no . .
N1 H2 2.1843 no . .
N1 H3 2.1830 no . .
N1 H4 3.2429 no . .
N1 H6 3.2416 no . .
N1 H19B 3.5772 no . .
N2 H3 3.5470 no . .
N2 H14 2.4100 no . .
N2 H16C 3.5288 no . .
N2 H17 2.4855 no . .
N2 H19B 2.7794 no . .
N3 H2 3.5413 no . .
N3 H26 2.4161 no . .
N3 H29 2.4698 no . .
N3 H30C 2.9614 no . .
C1 H4 2.6952 no . .
C1 H14 2.7546 no . .
C1 H17 2.7742 no . .
C2 H6 2.7092 no . .
C2 H26 3.0747 no . .
C2 H29 2.6057 no . .
C3 H2 2.4038 no . .
C3 H3 3.4642 no . .
C3 H5 3.2435 no . .
C3 H17 3.5883 no . .
C4 H6 3.2540 no . .
C6 H4 3.2536 no . .
C7 H2 3.4515 no . .
C7 H3 2.4110 no . .
C7 H5 3.2500 no . .
C7 H29 3.4382 no . .
C8 H10 3.2441 no . .
C8 H12 3.2425 no . .
C8 H14 2.5768 no . .
C8 H16C 3.2862 no . .
C8 H17 2.6219 no . .
C8 H19B 2.9913 no . .
C9 H2 2.8638 no . .
C9 H11 3.2571 no . .
C9 H18A 2.7784 no . .
C9 H18B 2.6998 no . .
C9 H18C 3.3657 no . .
C9 H19A 3.3426 no . .
C9 H19B 2.6578 no . .
C9 H19C 2.7294 no . .
C10 H12 3.2389 no . .
C10 H17 3.2745 no . .
C10 H18A 2.7920 no . .
C10 H18B 2.9550 no . .
C10 H19C 3.2698 no . .
C12 H10 3.2386 no . .
C12 H14 3.3161 no . .
C12 H15A 3.2445 no . .
C12 H15B 2.7496 no . .
C12 H16B 3.0373 no . .
C12 H16C 3.2567 no . .
C13 H2 2.9137 no . .
C13 H11 3.2527 no . .
C13 H15A 2.7023 no . .
C13 H15B 2.7074 no . .
C13 H15C 3.3503 no . .
C13 H16A 3.3194 no . .
C13 H16B 2.8107 no . .
C13 H16C 2.5686 no . .
C14 H2 3.2343 no . .
C14 H12 2.6814 no . .
C15 H12 2.8333 no . .
C15 H16A 2.8102 no . .
C15 H16B 2.6219 no . .
C15 H16C 3.3528 no . .
C16 H12 3.0802 no . .
C16 H15A 3.3614 no . .
C16 H15B 2.7331 no . .
C16 H15C 2.6923 no . .
C17 H2 3.1097 no . .
C17 H10 2.7157 no . .
C18 H10 2.6247 no . .
C18 H19A 2.6820 no . .
C18 H19B 3.3463 no . .
C18 H19C 2.7028 no . .
C19 H2 3.1447 no . .
C19 H10 3.5325 no . .
C19 H18A 2.6807 no . .
C19 H18B 3.3492 no . .
C19 H18C 2.6970 no . .
C19 H28B 3.3091 no . .
C20 H22 3.2473 no . .
C20 H24 3.2326 no . .
C20 H26 2.5804 no . .
C20 H27B 3.3608 no . .
C20 H28B 3.5794 no . .
C20 H29 2.6223 no . .
C20 H30C 3.0576 no . .
C21 H3 2.9449 no . .
C21 H23 3.2593 no . .
C21 H30A 2.7048 no . .
C21 H30B 3.3344 no . .
C21 H30C 2.6393 no . .
C21 H31A 2.6946 no . .
C21 H31B 2.6945 no . .
C21 H31C 3.3394 no . .
C22 H24 3.2334 no . .
C22 H29 3.2822 no . .
C22 H30A 3.1366 no . .
C22 H31A 2.6602 no . .
C22 H31B 3.0247 no . .
C24 H22 3.2339 no . .
C24 H26 3.3109 no . .
C24 H27B 3.3617 no . .
C24 H27C 2.8881 no . .
C24 H28A 2.7518 no . .
C24 H28B 3.2536 no . .
C25 H3 2.8353 no . .
C25 H23 3.2676 no . .
C25 H27A 3.3223 no . .
C25 H27B 2.6304 no . .
C25 H27C 2.7092 no . .
C25 H28A 2.7095 no . .
C25 H28B 2.6952 no . .
C25 H28C 3.3427 no . .
C26 H3 3.1062 no . .
C26 H24 2.6567 no . .
C27 H24 3.0258 no . .
C27 H28A 2.7138 no . .
C27 H28B 3.3417 no . .
C27 H28C 2.6729 no . .
C28 H19A 3.5209 no . .
C28 H24 2.8335 no . .
C28 H27A 2.6973 no . .
C28 H27B 3.3412 no . .
C28 H27C 2.6914 no . .
C29 H3 3.2648 no . .
C29 H22 2.6821 no . .
C30 H3 3.4410 no . .
C30 H22 3.3883 no . .
C30 H31A 2.6848 no . .
C30 H31B 3.3203 no . .
C30 H31C 2.6383 no . .
C31 H22 2.6074 no . .
C31 H30A 2.6798 no . .
C31 H30B 2.6675 no . .
C31 H30C 3.3106 no . .
H2 H3 2.7349 no . .
H2 H14 2.7223 no . .
H2 H16C 3.3467 no . .
H2 H17 2.8388 no . .
H2 H19B 2.4094 no . .
H2 H30C 3.3053 no . .
H3 H19B 2.8649 no . .
H3 H26 2.4779 no . .
H3 H29 2.9200 no . .
H3 H30C 2.7523 no . .
H4 H5 2.3476 no . .
H5 H6 2.3515 no . .
H10 H11 2.3019 no . .
H10 H17 3.5519 no . .
H10 H18A 2.2155 no . .
H10 H18B 2.6477 no . .
H10 H18C 3.5784 no . .
H10 H19C 3.2296 no . .
H11 H12 2.3079 no . .
H12 H15A 3.2051 no . .
H12 H15B 2.2753 no . .
H12 H16B 2.6859 no . .
H12 H16C 3.3625 no . .
H14 H15A 2.3542 no . .
H14 H15B 2.8650 no . .
H14 H15C 2.3677 no . .
H14 H16A 2.2809 no . .
H14 H16B 2.8521 no . .
H14 H16C 2.4425 no . .
H15A H16B 3.5434 no . .
H15B H16A 3.1682 no . .
H15B H16B 2.4746 no . .
H15B H16C 3.5582 no . .
H15C H16A 2.6325 no . .
H15C H16B 2.8253 no . .
H16C H30B 3.4387 no . .
H16C H30C 3.2354 no . .
H17 H18A 2.8497 no . .
H17 H18B 2.3662 no . .
H17 H18C 2.3174 no . .
H17 H19A 2.3452 no . .
H17 H19B 2.3654 no . .
H17 H19C 2.8618 no . .
H18A H19A 2.9484 no . .
H18A H19B 3.5792 no . .
H18A H19C 2.5122 no . .
H18B H19A 3.5818 no . .
H18B H19C 3.5894 no . .
H18C H19A 2.5072 no . .
H18C H19B 3.5812 no . .
H18C H19C 3.0038 no . .
H19A H26 3.4502 no . .
H19A H28B 2.9332 no . .
H19A H28C 3.3476 no . .
H19B H26 3.5464 no . .
H19B H28B 3.1708 no . .
H19C H28B 3.2750 no . .
H22 H23 2.3260 no . .
H22 H29 3.5553 no . .
H22 H30A 3.0307 no . .
H22 H31A 2.0754 no . .
H22 H31B 2.7845 no . .
H22 H31C 3.5209 no . .
H23 H24 2.3013 no . .
H24 H26 3.5962 no . .
H24 H27B 3.4555 no . .
H24 H27C 2.5382 no . .
H24 H28A 2.2804 no . .
H24 H28B 3.2206 no . .
H26 H27A 2.3298 no . .
H26 H27B 2.3584 no . .
H26 H27C 2.8518 no . .
H26 H28A 2.8483 no . .
H26 H28B 2.3355 no . .
H26 H28C 2.3430 no . .
H27A H28A 3.0186 no . .
H27A H28B 3.5759 no . .
H27A H28C 2.5001 no . .
H27B H28A 3.5964 no . .
H27B H28C 3.5691 no . .
H27C H28A 2.5377 no . .
H27C H28B 3.5916 no . .
H27C H28C 2.9485 no . .
H29 H30A 2.8594 no . .
H29 H30B 2.3462 no . .
H29 H30C 2.3602 no . .
H29 H31A 2.8207 no . .
H29 H31B 2.3002 no . .
H29 H31C 2.3119 no . .
H30A H31A 2.5211 no . .
H30A H31B 3.5825 no . .
H30A H31C 2.9337 no . .
H30B H31A 2.9841 no . .
H30B H31B 3.5509 no . .
H30B H31C 2.4578 no . .
H30C H31A 3.5690 no . .
H30C H31C 3.5286 no . .
Cl1 H5 3.3436 no . 4_554
Cl1 H16C 3.2952 no . .
Cl1 H18B 3.3553 no . 2_745
Cl1 H19B 3.5588 no . .
Cl1 H19C 3.5198 no . .
Cl2 H5 2.9773 no . 4_554
Cl2 H15A 3.3964 no . 2_745
Cl2 H15A 3.2801 no . 4_454
Cl2 H19C 3.3437 no . .
Cl3 H11 3.5623 no . 2_745
Cl3 H19B 3.4992 no . .
Cl3 H28B 3.2513 no . .
Cl3 H30A 3.4336 no . .
Cl3 H30C 3.1527 no . .
S1 H4 3.1158 no . 3_766
S1 H5 3.2684 no . 3_766
S1 H27C 3.0728 no . 2_655
S1 H28A 3.2390 no . 4_555
S1 H32 2.9985 no . 2_755
S2 H15B 3.5181 no . 1_455
S2 H16A 3.3255 no . 3_756
S2 H16B 2.9887 no . 1_455
S2 H18C 3.0688 no . 2_645
N1 H23 2.8646 no . 2_655
N1 H24 3.3529 no . 2_655
N1 H31A 3.4844 no . 3_756
N1 H31C 2.7095 no . 3_756
N3 H23 3.3986 no . 2_655
C1 H24 3.3230 no . 2_655
C2 H23 3.3926 no . 2_655
C2 H30B 3.5037 no . 3_756
C2 H31C 3.5366 no . 3_756
C3 H23 3.4215 no . 2_655
C3 H24 2.9324 no . 2_655
C3 H31A 3.2923 no . 3_756
C3 H31C 3.0839 no . 3_756
C4 H24 3.0948 no . 2_655
C4 H28C 3.5219 no . 4_555
C4 H31A 3.3654 no . 3_756
C5 H27A 3.5845 no . 4_555
C6 H10 3.5714 no . 4_455
C6 H15B 3.5041 no . 1_455
C7 H23 3.0283 no . 2_655
C7 H31C 3.0142 no . 3_756
C8 H32 3.0533 no . 2_755
C9 H32 3.2121 no . 2_755
C10 H30A 2.9979 no . 2_755
C10 H32 3.2436 no . 2_755
C11 H27A 3.0475 no . 1_655
C11 H30A 2.8566 no . 2_755
C11 H32 3.1836 no . 2_755
C12 H27A 3.3770 no . 1_655
C12 H27B 3.3709 no . 1_655
C12 H32 3.0547 no . 2_755
C13 H32 2.9838 no . 2_755
C14 H31B 3.2037 no . 3_756
C15 H6 3.5516 no . 1_655
C15 H19C 3.3486 no . 4_555
C16 H18B 3.2204 no . 2_745
C16 H31B 3.1410 no . 3_756
C18 H16B 3.3681 no . 2_755
C18 H16C 3.5648 no . 2_755
C18 H27B 3.4990 no . 2_655
C19 H15C 3.1122 no . 4_454
C22 H11 3.2453 no . 2_745
C22 H19A 3.1652 no . 2_645
C22 H26 3.3105 no . 2_645
C22 H28C 3.4207 no . 2_645
C23 H17 3.3659 no . 2_645
C23 H19A 3.0878 no . 2_645
C23 H26 3.2814 no . 2_645
C24 H17 3.1725 no . 2_645
C26 H22 3.2404 no . 2_655
C27 H11 3.3416 no . 1_455
C27 H12 3.4318 no . 1_455
C27 H22 3.4353 no . 2_655
C28 H4 3.4720 no . 4_454
C28 H22 3.2585 no . 2_655
C28 H31A 3.5856 no . 2_655
C29 H29 3.4794 no . 3_756
C29 H30B 3.0332 no . 3_756
C29 H31C 3.5307 no . 3_756
C30 H10 3.3551 no . 2_745
C30 H11 3.2279 no . 2_745
C30 H29 3.1130 no . 3_756
C30 H31C 3.2319 no . 3_756
C31 H14 3.2298 no . 3_756
C31 H16A 3.4365 no . 3_756
C31 H28C 3.3263 no . 2_645
C31 H29 3.5997 no . 3_756
C31 H30B 3.2086 no . 3_756
C32 H15A 3.5974 no . 2_745
H2 H31C 3.1554 no . 3_756
H3 H23 3.0693 no . 2_655
H3 H31C 3.5213 no . 3_756
H4 S1 3.1158 no . 3_766
H4 C28 3.4720 no . 4_555
H4 H4 2.8957 no . 3_766
H4 H24 3.3479 no . 2_655
H4 H27A 3.3779 no . 4_555
H4 H27C 3.0352 no . 4_555
H4 H28A 3.4878 no . 2_655
H4 H28A 2.9221 no . 4_555
H4 H28C 3.1854 no . 4_555
H5 Cl1 3.3436 no . 4_455
H5 Cl2 2.9773 no . 4_455
H5 S1 3.2684 no . 3_766
H5 H27A 3.2840 no . 4_555
H5 H27C 3.3694 no . 4_555
H6 C15 3.5516 no . 1_455
H6 H10 3.0828 no . 4_455
H6 H15B 2.8187 no . 1_455
H6 H15C 3.4464 no . 1_455
H6 H18A 3.3192 no . 4_455
H10 C6 3.5714 no . 4_554
H10 C30 3.3551 no . 2_755
H10 H6 3.0828 no . 4_554
H10 H30A 2.5528 no . 2_755
H10 H30B 3.4395 no . 2_755
H11 Cl3 3.5623 no . 2_755
H11 C22 3.2453 no . 2_755
H11 C27 3.3416 no . 1_655
H11 C30 3.2279 no . 2_755
H11 H22 2.8140 no . 2_755
H11 H27A 2.4733 no . 1_655
H11 H27B 3.4180 no . 1_655
H11 H30A 2.2753 no . 2_755
H11 H31A 3.2128 no . 2_755
H12 C27 3.4318 no . 1_655
H12 H27A 3.1114 no . 1_655
H12 H27B 2.8701 no . 1_655
H12 H32 3.5537 no . 2_755
H14 C31 3.2298 no . 3_756
H14 H28C 3.5050 no . 4_555
H14 H31A 3.4981 no . 3_756
H14 H31B 2.4770 no . 3_756
H14 H31C 3.2906 no . 3_756
H15A Cl2 3.3964 no . 2_755
H15A Cl2 3.2801 no . 4_555
H15A C32 3.5974 no . 2_755
H15A H19C 3.5593 no . 4_555
H15A H28B 3.5145 no . 4_555
H15A H32 2.9994 no . 2_755
H15B S2 3.5181 no . 1_655
H15B C6 3.5041 no . 1_655
H15B H6 2.8187 no . 1_655
H15C C19 3.1122 no . 4_555
H15C H6 3.4464 no . 1_655
H15C H18A 3.1554 no . 4_555
H15C H18C 3.5767 no . 4_555
H15C H19A 2.9109 no . 4_555
H15C H19C 2.4637 no . 4_555
H15C H28B 3.4994 no . 4_555
H16A S2 3.3255 no . 3_756
H16A C31 3.4365 no . 3_756
H16A H18C 3.3873 no . 4_555
H16A H31B 2.5308 no . 3_756
H16B S2 2.9887 no . 1_655
H16B C18 3.3681 no . 2_745
H16B H18A 3.4913 no . 2_745
H16B H18B 2.8154 no . 2_745
H16B H18C 3.2792 no . 2_745
H16B H27B 3.5262 no . 1_655
H16C Cl1 3.2952 no . .
H16C C18 3.5648 no . 2_745
H16C H18A 3.5662 no . 2_745
H16C H18B 2.7961 no . 2_745
H16C H31B 3.3268 no . 3_756
H17 C23 3.3659 no . 2_655
H17 C24 3.1725 no . 2_655
H17 H23 3.4388 no . 2_655
H17 H24 3.1201 no . 2_655
H17 H27B 3.4702 no . 2_655
H17 H27C 3.1995 no . 2_655
H18A H6 3.3192 no . 4_554
H18A H15C 3.1554 no . 4_454
H18A H16B 3.4913 no . 2_755
H18A H16C 3.5662 no . 2_755
H18B Cl1 3.3553 no . 2_755
H18B C16 3.2204 no . 2_755
H18B H16B 2.8154 no . 2_755
H18B H16C 2.7961 no . 2_755
H18B H27B 3.0244 no . 2_655
H18C S2 3.0688 no . 2_655
H18C H15C 3.5767 no . 4_454
H18C H16A 3.3873 no . 4_454
H18C H16B 3.2792 no . 2_755
H18C H27B 3.1875 no . 2_655
H19A C22 3.1652 no . 2_655
H19A C23 3.0878 no . 2_655
H19A H15C 2.9109 no . 4_454
H19A H22 3.2101 no . 2_655
H19A H23 3.0824 no . 2_655
H19B Cl1 3.5588 no . .
H19B Cl3 3.4992 no . .
H19B H23 3.4328 no . 2_655
H19C Cl1 3.5198 no . .
H19C Cl2 3.3437 no . .
H19C C15 3.3486 no . 4_454
H19C H15A 3.5593 no . 4_454
H19C H15C 2.4637 no . 4_454
H22 C26 3.2404 no . 2_645
H22 C27 3.4353 no . 2_645
H22 C28 3.2585 no . 2_645
H22 H11 2.8140 no . 2_745
H22 H19A 3.2101 no . 2_645
H22 H26 2.6993 no . 2_645
H22 H27A 2.7827 no . 2_645
H22 H28C 2.5796 no . 2_645
H23 N1 2.8646 no . 2_645
H23 N3 3.3986 no . 2_645
H23 C2 3.3926 no . 2_645
H23 C3 3.4215 no . 2_645
H23 C7 3.0283 no . 2_645
H23 H3 3.0693 no . 2_645
H23 H17 3.4388 no . 2_645
H23 H19A 3.0824 no . 2_645
H23 H19B 3.4328 no . 2_645
H23 H26 2.6447 no . 2_645
H24 N1 3.3529 no . 2_645
H24 C1 3.3230 no . 2_645
H24 C3 2.9324 no . 2_645
H24 C4 3.0948 no . 2_645
H24 H4 3.3479 no . 2_645
H24 H17 3.1201 no . 2_645
H26 C22 3.3105 no . 2_655
H26 C23 3.2814 no . 2_655
H26 H22 2.6993 no . 2_655
H26 H23 2.6447 no . 2_655
H27A C5 3.5845 no . 4_454
H27A C11 3.0475 no . 1_455
H27A C12 3.3770 no . 1_455
H27A H4 3.3779 no . 4_454
H27A H5 3.2840 no . 4_454
H27A H11 2.4733 no . 1_455
H27A H12 3.1114 no . 1_455
H27A H22 2.7827 no . 2_655
H27A H31A 3.2209 no . 2_655
H27B C12 3.3709 no . 1_455
H27B C18 3.4990 no . 2_645
H27B H11 3.4180 no . 1_455
H27B H12 2.8701 no . 1_455
H27B H16B 3.5262 no . 1_455
H27B H17 3.4702 no . 2_645
H27B H18B 3.0244 no . 2_645
H27B H18C 3.1875 no . 2_645
H27C S1 3.0728 no . 2_645
H27C H4 3.0352 no . 4_454
H27C H5 3.3694 no . 4_454
H27C H17 3.1995 no . 2_645
H28A S1 3.2390 no . 4_454
H28A H4 3.4878 no . 2_645
H28A H4 2.9221 no . 4_454
H28B Cl3 3.2513 no . .
H28B H15A 3.5145 no . 4_454
H28B H15C 3.4994 no . 4_454
H28C C4 3.5219 no . 4_454
H28C C22 3.4207 no . 2_655
H28C C31 3.3263 no . 2_655
H28C H4 3.1854 no . 4_454
H28C H14 3.5050 no . 4_454
H28C H22 2.5796 no . 2_655
H28C H31A 2.6199 no . 2_655
H28C H31B 3.1624 no . 2_655
H29 C29 3.4794 no . 3_756
H29 C30 3.1130 no . 3_756
H29 C31 3.5997 no . 3_756
H29 H29 3.1787 no . 3_756
H29 H30B 2.2311 no . 3_756
H29 H30C 3.5418 no . 3_756
H29 H31C 2.8660 no . 3_756
H30A Cl3 3.4336 no . .
H30A C10 2.9979 no . 2_745
H30A C11 2.8566 no . 2_745
H30A H10 2.5528 no . 2_745
H30A H11 2.2753 no . 2_745
H30B C2 3.5037 no . 3_756
H30B C29 3.0332 no . 3_756
H30B C31 3.2086 no . 3_756
H30B H10 3.4395 no . 2_745
H30B H29 2.2311 no . 3_756
H30B H30B 3.2956 no . 3_756
H30B H31B 3.2786 no . 3_756
H30B H31C 2.8101 no . 3_756
H30C Cl3 3.1527 no . .
H30C H29 3.5418 no . 3_756
H30C H31C 3.0197 no . 3_756
H31A N1 3.4844 no . 3_756
H31A C3 3.2923 no . 3_756
H31A C4 3.3654 no . 3_756
H31A C28 3.5856 no . 2_645
H31A H11 3.2128 no . 2_745
H31A H14 3.4981 no . 3_756
H31A H27A 3.2209 no . 2_645
H31A H28C 2.6199 no . 2_645
H31B C14 3.2037 no . 3_756
H31B C16 3.1410 no . 3_756
H31B H14 2.4770 no . 3_756
H31B H16A 2.5308 no . 3_756
H31B H16C 3.3268 no . 3_756
H31B H28C 3.1624 no . 2_645
H31B H30B 3.2786 no . 3_756
H31C N1 2.7095 no . 3_756
H31C C2 3.5366 no . 3_756
H31C C3 3.0839 no . 3_756
H31C C7 3.0142 no . 3_756
H31C C29 3.5307 no . 3_756
H31C C30 3.2319 no . 3_756
H31C H2 3.1554 no . 3_756
H31C H3 3.5213 no . 3_756
H31C H14 3.2906 no . 3_756
H31C H29 2.8660 no . 3_756
H31C H30B 2.8101 no . 3_756
H31C H30C 3.0197 no . 3_756
H32 S1 2.9985 no . 2_745
H32 C8 3.0533 no . 2_745
H32 C9 3.2121 no . 2_745
H32 C10 3.2436 no . 2_745
H32 C11 3.1836 no . 2_745
H32 C12 3.0547 no . 2_745
H32 C13 2.9838 no . 2_745
H32 H12 3.5537 no . 2_745
H32 H15A 2.9994 no . 2_745

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 N1 . . . 2.620(5) 0.880 2.184 110.1 no
N3 H3 N1 . . . 2.617(4) 0.880 2.183 109.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        H2LDIP
_database_code_depnum_ccdc_archive 'CCDC 1028474'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FeH2LDIP_bis_Br_2

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H96 Br2 Fe N6 O3 S4'
_chemical_formula_moiety         'C68 H96 Br2 Fe N6 O3 S4'
_chemical_formula_weight         1389.44
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.5723(19)
_cell_length_b                   15.106(3)
_cell_length_c                   18.852(3)
_cell_angle_alpha                87.160(4)
_cell_angle_beta                 84.309(4)
_cell_angle_gamma                87.522(4)
_cell_volume                     3555.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8334
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460.00
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            28056
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15634
_reflns_number_gt                11929
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1459
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15634
_refine_ls_number_parameters     757
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0446P)²+8.5589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br1 Br 0.74382(3) 0.65394(3) 0.74693(2) 0.03574(11) Uani 1.0 2 d . . .
Br2 Br 0.21275(4) 0.79959(3) 1.30367(3) 0.05004(13) Uani 1.0 2 d . . .
Fe1 Fe 0.24984(3) 0.49264(3) 0.74901(2) 0.01614(10) Uani 1.0 2 d . . .
S1 S 0.29251(6) 0.60338(5) 0.82090(5) 0.02198(17) Uani 1.0 2 d . . .
S2 S 0.24118(7) 0.39677(6) 0.66183(5) 0.02468(18) Uani 1.0 2 d . . .
S3 S 0.26286(6) 0.39062(6) 0.83948(5) 0.02301(18) Uani 1.0 2 d . . .
S4 S 0.20171(6) 0.61045(6) 0.67363(5) 0.02334(18) Uani 1.0 2 d . . .
O1 O 0.4008(4) 0.7973(4) 1.4093(3) 0.0900(17) Uani 1.0 2 d . . .
O2 O 0.2397(4) 0.8271(3) 1.1345(2) 0.0688(12) Uani 1.0 2 d . . .
O3 O 0.1013(3) 0.7576(3) 1.05713(19) 0.0619(11) Uani 1.0 2 d . . .
N1 N 0.4036(2) 0.47035(17) 0.73303(14) 0.0175(6) Uani 1.0 2 d . . .
N2 N 0.4951(3) 0.64845(18) 0.82535(16) 0.0226(6) Uani 1.0 2 d . . .
N3 N 0.4035(3) 0.29308(19) 0.61171(15) 0.0236(6) Uani 1.0 2 d . . .
N4 N 0.0965(2) 0.47592(17) 0.76627(14) 0.0172(6) Uani 1.0 2 d . . .
N5 N -0.0033(3) 0.66016(18) 0.66367(15) 0.0212(6) Uani 1.0 2 d . . .
N6 N 0.1005(3) 0.30242(19) 0.90374(15) 0.0229(6) Uani 1.0 2 d . . .
C1 C 0.4264(3) 0.5920(2) 0.80649(17) 0.0176(6) Uani 1.0 2 d . . .
C2 C 0.3676(3) 0.3564(3) 0.65527(18) 0.0219(7) Uani 1.0 2 d . . .
C3 C 0.4718(3) 0.5116(2) 0.77141(18) 0.0200(7) Uani 1.0 2 d . . .
C4 C 0.5721(3) 0.4750(3) 0.7837(3) 0.0317(9) Uani 1.0 2 d . . .
C5 C 0.6060(3) 0.3950(3) 0.7549(3) 0.0383(10) Uani 1.0 2 d . . .
C6 C 0.5411(3) 0.3564(3) 0.7110(3) 0.0350(9) Uani 1.0 2 d . . .
C7 C 0.4419(3) 0.3952(3) 0.69966(18) 0.0222(7) Uani 1.0 2 d . . .
C8 C 0.4645(3) 0.7278(3) 0.86342(19) 0.0229(7) Uani 1.0 2 d . . .
C9 C 0.4449(3) 0.7220(3) 0.9378(2) 0.0283(8) Uani 1.0 2 d . . .
C10 C 0.4219(4) 0.8006(3) 0.9721(3) 0.0358(9) Uani 1.0 2 d . . .
C11 C 0.4189(4) 0.8813(3) 0.9346(3) 0.0382(10) Uani 1.0 2 d . . .
C12 C 0.4385(4) 0.8852(3) 0.8614(3) 0.0349(9) Uani 1.0 2 d . . .
C13 C 0.4626(3) 0.8090(3) 0.8236(2) 0.0276(8) Uani 1.0 2 d . . .
C14 C 0.4834(4) 0.8144(3) 0.7425(3) 0.0379(10) Uani 1.0 2 d . . .
C15 C 0.5585(5) 0.8877(4) 0.7161(3) 0.0587(14) Uani 1.0 2 d . . .
C16 C 0.3772(5) 0.8268(4) 0.7096(3) 0.0578(14) Uani 1.0 2 d . . .
C17 C 0.4511(4) 0.6345(3) 0.9804(2) 0.0340(9) Uani 1.0 2 d . . .
C18 C 0.3492(5) 0.6189(4) 1.0295(3) 0.0636(16) Uani 1.0 2 d . . .
C19 C 0.5463(5) 0.6294(4) 1.0243(4) 0.0668(17) Uani 1.0 2 d . . .
C20 C 0.3426(3) 0.2611(3) 0.55793(18) 0.0241(7) Uani 1.0 2 d . . .
C21 C 0.3636(4) 0.2963(3) 0.4879(2) 0.0327(9) Uani 1.0 2 d . . .
C22 C 0.3115(4) 0.2614(3) 0.4354(2) 0.0392(10) Uani 1.0 2 d . . .
C23 C 0.2402(4) 0.1943(3) 0.4508(3) 0.0401(10) Uani 1.0 2 d . . .
C24 C 0.2190(4) 0.1622(3) 0.5199(3) 0.0369(10) Uani 1.0 2 d . . .
C25 C 0.2696(3) 0.1939(3) 0.5753(2) 0.0269(8) Uani 1.0 2 d . . .
C26 C 0.2457(4) 0.1545(3) 0.6510(3) 0.0341(9) Uani 1.0 2 d . . .
C27 C 0.1263(4) 0.1614(4) 0.6759(3) 0.0489(12) Uani 1.0 2 d . . .
C28 C 0.2885(5) 0.0590(3) 0.6560(3) 0.0554(14) Uani 1.0 2 d . . .
C29 C 0.4368(4) 0.3740(4) 0.4702(3) 0.0425(11) Uani 1.0 2 d . . .
C30 C 0.5246(6) 0.3560(5) 0.4130(5) 0.098(3) Uani 1.0 2 d . . .
C31 C 0.3725(6) 0.4553(4) 0.4506(5) 0.096(3) Uani 1.0 2 d . . .
C32 C 0.1353(3) 0.3604(2) 0.85267(17) 0.0195(7) Uani 1.0 2 d . . .
C33 C 0.0686(3) 0.6009(2) 0.68601(17) 0.0191(7) Uani 1.0 2 d . . .
C34 C 0.0608(3) 0.4016(3) 0.80389(18) 0.0222(7) Uani 1.0 2 d . . .
C35 C -0.0341(3) 0.3641(3) 0.7923(3) 0.0337(9) Uani 1.0 2 d . . .
C36 C -0.0975(3) 0.4041(3) 0.7430(3) 0.0378(10) Uani 1.0 2 d . . .
C37 C -0.0684(3) 0.4852(3) 0.7105(2) 0.0292(8) Uani 1.0 2 d . . .
C38 C 0.0281(3) 0.5193(2) 0.72409(18) 0.0204(7) Uani 1.0 2 d . . .
C39 C 0.1655(3) 0.2646(3) 0.95714(19) 0.0240(7) Uani 1.0 2 d . . .
C40 C 0.1501(3) 0.2970(3) 1.0253(2) 0.0287(8) Uani 1.0 2 d . . .
C41 C 0.2096(4) 0.2580(3) 1.0773(2) 0.0367(9) Uani 1.0 2 d . . .
C42 C 0.2829(4) 0.1891(3) 1.0615(3) 0.0397(10) Uani 1.0 2 d . . .
C43 C 0.2968(4) 0.1574(3) 0.9937(3) 0.0359(9) Uani 1.0 2 d . . .
C44 C 0.2383(3) 0.1938(3) 0.9396(2) 0.0269(8) Uani 1.0 2 d . . .
C45 C 0.2512(4) 0.1548(3) 0.8665(3) 0.0334(9) Uani 1.0 2 d . . .
C46 C 0.3691(4) 0.1477(4) 0.8370(3) 0.0454(11) Uani 1.0 2 d . . .
C47 C 0.1997(5) 0.0651(3) 0.8697(3) 0.0471(12) Uani 1.0 2 d . . .
C48 C 0.0751(4) 0.3761(3) 1.0426(3) 0.0389(10) Uani 1.0 2 d . . .
C49 C 0.0148(5) 0.3684(4) 1.1171(3) 0.0596(15) Uani 1.0 2 d . . .
C50 C 0.1384(5) 0.4599(3) 1.0353(4) 0.0595(15) Uani 1.0 2 d . . .
C51 C 0.0235(3) 0.7380(3) 0.61847(19) 0.0230(7) Uani 1.0 2 d . . .
C52 C 0.0530(3) 0.7271(3) 0.5457(2) 0.0274(8) Uani 1.0 2 d . . .
C53 C 0.0759(4) 0.8038(3) 0.5032(2) 0.0349(9) Uani 1.0 2 d . . .
C54 C 0.0673(4) 0.8864(3) 0.5321(3) 0.0393(10) Uani 1.0 2 d . . .
C55 C 0.0354(4) 0.8949(3) 0.6036(3) 0.0368(10) Uani 1.0 2 d . . .
C56 C 0.0127(3) 0.8205(3) 0.6490(2) 0.0289(8) Uani 1.0 2 d . . .
C57 C -0.0201(4) 0.8310(3) 0.7281(3) 0.0406(10) Uani 1.0 2 d . . .
C58 C 0.0733(7) 0.8538(7) 0.7662(4) 0.109(4) Uani 1.0 2 d . . .
C59 C -0.1119(6) 0.8966(5) 0.7413(4) 0.090(3) Uani 1.0 2 d . . .
C60 C 0.0559(4) 0.6379(3) 0.5124(2) 0.0334(9) Uani 1.0 2 d . . .
C61 C -0.0394(5) 0.6306(4) 0.4695(4) 0.0646(16) Uani 1.0 2 d . . .
C62 C 0.1601(5) 0.6206(4) 0.4654(4) 0.0648(16) Uani 1.0 2 d . . .
C63 C 0.3822(7) 0.8541(6) 1.4677(5) 0.101(3) Uani 1.0 2 d . . .
C64 C 0.3631(10) 0.9424(6) 1.4475(7) 0.142(4) Uani 1.0 2 d . . .
C65 C 0.2445(6) 0.9234(4) 1.1262(4) 0.0675(16) Uani 1.0 2 d . . .
C66 C 0.3459(6) 0.9531(5) 1.1451(4) 0.080(2) Uani 1.0 2 d . . .
C67 C 0.1205(6) 0.7991(5) 0.9875(3) 0.0734(19) Uani 1.0 2 d . . .
C68 C 0.0553(7) 0.8815(5) 0.9783(4) 0.090(3) Uani 1.0 2 d . . .
H1 H 0.3473 0.8002 1.3858 0.1080 Uiso 1.0 2 calc R . .
H2 H 0.2560 0.8101 1.1752 0.0825 Uiso 1.0 2 calc R . .
H2A H 0.5638 0.6369 0.8140 0.0272 Uiso 1.0 2 calc R . .
H3 H 0.1341 0.7839 1.0860 0.0743 Uiso 1.0 2 calc R . .
H3A H 0.4679 0.2693 0.6158 0.0284 Uiso 1.0 2 calc R . .
H4 H 0.6170 0.5048 0.8116 0.0381 Uiso 1.0 2 calc R . .
H5 H -0.0713 0.6516 0.6771 0.0255 Uiso 1.0 2 calc R . .
H5A H 0.6724 0.3672 0.7651 0.0460 Uiso 1.0 2 calc R . .
H6 H 0.5646 0.3031 0.6885 0.0420 Uiso 1.0 2 calc R . .
H6A H 0.0339 0.2861 0.9051 0.0275 Uiso 1.0 2 calc R . .
H10 H 0.4079 0.7989 1.0226 0.0430 Uiso 1.0 2 calc R . .
H11 H 0.4033 0.9343 0.9594 0.0459 Uiso 1.0 2 calc R . .
H12 H 0.4354 0.9412 0.8361 0.0419 Uiso 1.0 2 calc R . .
H14 H 0.5179 0.7567 0.7271 0.0455 Uiso 1.0 2 calc R . .
H15A H 0.6272 0.8767 0.7361 0.0704 Uiso 1.0 2 calc R . .
H15B H 0.5269 0.9449 0.7315 0.0704 Uiso 1.0 2 calc R . .
H15C H 0.5699 0.8888 0.6639 0.0704 Uiso 1.0 2 calc R . .
H16A H 0.3406 0.8819 0.7256 0.0693 Uiso 1.0 2 calc R . .
H16B H 0.3322 0.7766 0.7246 0.0693 Uiso 1.0 2 calc R . .
H16C H 0.3908 0.8300 0.6574 0.0693 Uiso 1.0 2 calc R . .
H17 H 0.4606 0.5858 0.9460 0.0408 Uiso 1.0 2 calc R . .
H18A H 0.2882 0.6186 1.0010 0.0763 Uiso 1.0 2 calc R . .
H18B H 0.3378 0.6663 1.0634 0.0763 Uiso 1.0 2 calc R . .
H18C H 0.3562 0.5616 1.0558 0.0763 Uiso 1.0 2 calc R . .
H19A H 0.5392 0.6772 1.0580 0.0801 Uiso 1.0 2 calc R . .
H19B H 0.6124 0.6358 0.9925 0.0801 Uiso 1.0 2 calc R . .
H19C H 0.5488 0.5720 1.0508 0.0801 Uiso 1.0 2 calc R . .
H22 H 0.3247 0.2839 0.3876 0.0471 Uiso 1.0 2 calc R . .
H23 H 0.2060 0.1705 0.4137 0.0482 Uiso 1.0 2 calc R . .
H24 H 0.1685 0.1172 0.5301 0.0443 Uiso 1.0 2 calc R . .
H26 H 0.2842 0.1894 0.6835 0.0410 Uiso 1.0 2 calc R . .
H27A H 0.0866 0.1288 0.6442 0.0587 Uiso 1.0 2 calc R . .
H27B H 0.1018 0.2239 0.6748 0.0587 Uiso 1.0 2 calc R . .
H27C H 0.1141 0.1359 0.7247 0.0587 Uiso 1.0 2 calc R . .
H28A H 0.3659 0.0569 0.6427 0.0665 Uiso 1.0 2 calc R . .
H28B H 0.2536 0.0236 0.6234 0.0665 Uiso 1.0 2 calc R . .
H28C H 0.2736 0.0348 0.7050 0.0665 Uiso 1.0 2 calc R . .
H29 H 0.4706 0.3860 0.5145 0.0509 Uiso 1.0 2 calc R . .
H30A H 0.5703 0.4073 0.4057 0.1178 Uiso 1.0 2 calc R . .
H30B H 0.4939 0.3454 0.3686 0.1178 Uiso 1.0 2 calc R . .
H30C H 0.5674 0.3035 0.4273 0.1178 Uiso 1.0 2 calc R . .
H31A H 0.3396 0.4461 0.4067 0.1150 Uiso 1.0 2 calc R . .
H31B H 0.4193 0.5059 0.4429 0.1150 Uiso 1.0 2 calc R . .
H31C H 0.3165 0.4674 0.4892 0.1150 Uiso 1.0 2 calc R . .
H35 H -0.0556 0.3112 0.8180 0.0405 Uiso 1.0 2 calc R . .
H36 H -0.1598 0.3765 0.7316 0.0453 Uiso 1.0 2 calc R . .
H37 H -0.1136 0.5167 0.6796 0.0350 Uiso 1.0 2 calc R . .
H41 H 0.1999 0.2787 1.1244 0.0440 Uiso 1.0 2 calc R . .
H42 H 0.3239 0.1634 1.0975 0.0476 Uiso 1.0 2 calc R . .
H43 H 0.3472 0.1099 0.9836 0.0430 Uiso 1.0 2 calc R . .
H45 H 0.2128 0.1957 0.8333 0.0401 Uiso 1.0 2 calc R . .
H46A H 0.3746 0.1272 0.7882 0.0545 Uiso 1.0 2 calc R . .
H46B H 0.4077 0.1053 0.8672 0.0545 Uiso 1.0 2 calc R . .
H46C H 0.4005 0.2060 0.8368 0.0545 Uiso 1.0 2 calc R . .
H47A H 0.1236 0.0723 0.8861 0.0565 Uiso 1.0 2 calc R . .
H47B H 0.2348 0.0243 0.9030 0.0565 Uiso 1.0 2 calc R . .
H47C H 0.2077 0.0409 0.8221 0.0565 Uiso 1.0 2 calc R . .
H48 H 0.0212 0.3810 1.0068 0.0467 Uiso 1.0 2 calc R . .
H49A H 0.0663 0.3638 1.1531 0.0715 Uiso 1.0 2 calc R . .
H49B H -0.0279 0.3153 1.1212 0.0715 Uiso 1.0 2 calc R . .
H49C H -0.0324 0.4210 1.1249 0.0715 Uiso 1.0 2 calc R . .
H50A H 0.1729 0.4669 0.9865 0.0714 Uiso 1.0 2 calc R . .
H50B H 0.1931 0.4556 1.0690 0.0714 Uiso 1.0 2 calc R . .
H50C H 0.0900 0.5112 1.0456 0.0714 Uiso 1.0 2 calc R . .
H53 H 0.0978 0.7990 0.4538 0.0418 Uiso 1.0 2 calc R . .
H54 H 0.0835 0.9377 0.5024 0.0472 Uiso 1.0 2 calc R . .
H55 H 0.0287 0.9523 0.6225 0.0442 Uiso 1.0 2 calc R . .
H57 H -0.0445 0.7721 0.7485 0.0487 Uiso 1.0 2 calc R . .
H58A H 0.1019 0.9098 0.7458 0.1306 Uiso 1.0 2 calc R . .
H58B H 0.1290 0.8065 0.7608 0.1306 Uiso 1.0 2 calc R . .
H58C H 0.0502 0.8599 0.8170 0.1306 Uiso 1.0 2 calc R . .
H59A H -0.0900 0.9558 0.7236 0.1075 Uiso 1.0 2 calc R . .
H59B H -0.1338 0.8974 0.7927 0.1075 Uiso 1.0 2 calc R . .
H59C H -0.1721 0.8794 0.7164 0.1075 Uiso 1.0 2 calc R . .
H60 H 0.0508 0.5910 0.5518 0.0401 Uiso 1.0 2 calc R . .
H61A H -0.0371 0.6768 0.4311 0.0775 Uiso 1.0 2 calc R . .
H61B H -0.1058 0.6381 0.5009 0.0775 Uiso 1.0 2 calc R . .
H61C H -0.0366 0.5722 0.4489 0.0775 Uiso 1.0 2 calc R . .
H62A H 0.2207 0.6223 0.4943 0.0777 Uiso 1.0 2 calc R . .
H62B H 0.1673 0.6662 0.4267 0.0777 Uiso 1.0 2 calc R . .
H62C H 0.1593 0.5621 0.4453 0.0777 Uiso 1.0 2 calc R . .
H63A H 0.3200 0.8332 1.4995 0.1208 Uiso 1.0 2 calc R . .
H63B H 0.4452 0.8495 1.4955 0.1208 Uiso 1.0 2 calc R . .
H64A H 0.3001 0.9478 1.4206 0.1708 Uiso 1.0 2 calc R . .
H64B H 0.4254 0.9644 1.4175 0.1708 Uiso 1.0 2 calc R . .
H64C H 0.3503 0.9774 1.4901 0.1708 Uiso 1.0 2 calc R . .
H65A H 0.2354 0.9426 1.0761 0.0810 Uiso 1.0 2 calc R . .
H65B H 0.1853 0.9511 1.1571 0.0810 Uiso 1.0 2 calc R . .
H66A H 0.4046 0.9257 1.1145 0.0956 Uiso 1.0 2 calc R . .
H66B H 0.3539 0.9358 1.1951 0.0956 Uiso 1.0 2 calc R . .
H66C H 0.3476 1.0178 1.1384 0.0956 Uiso 1.0 2 calc R . .
H67A H 0.1048 0.7571 0.9515 0.0880 Uiso 1.0 2 calc R . .
H67B H 0.1972 0.8127 0.9786 0.0880 Uiso 1.0 2 calc R . .
H68A H 0.0721 0.9240 1.0128 0.1084 Uiso 1.0 2 calc R . .
H68B H -0.0207 0.8683 0.9862 0.1084 Uiso 1.0 2 calc R . .
H68C H 0.0712 0.9069 0.9298 0.1084 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 S1 2.3172(10) yes . .
Fe1 S2 2.2572(11) yes . .
Fe1 S3 2.2547(11) yes . .
Fe1 S4 2.3193(11) yes . .
Fe1 N1 1.943(3) yes . .
Fe1 N4 1.948(3) yes . .
S1 C1 1.681(4) yes . .
S2 C2 1.673(4) yes . .
S3 C32 1.678(4) yes . .
S4 C33 1.678(4) yes . .
O1 C63 1.424(10) yes . .
O2 C65 1.459(8) yes . .
O3 C67 1.430(7) yes . .
N1 C3 1.365(5) yes . .
N1 C7 1.372(5) yes . .
N2 C1 1.325(5) yes . .
N2 C8 1.446(5) yes . .
N3 C2 1.326(5) yes . .
N3 C20 1.444(5) yes . .
N4 C34 1.366(5) yes . .
N4 C38 1.355(5) yes . .
N5 C33 1.327(5) yes . .
N5 C51 1.450(5) yes . .
N6 C32 1.324(5) yes . .
N6 C39 1.440(5) yes . .
C1 C3 1.477(5) yes . .
C2 C7 1.472(5) yes . .
C3 C4 1.391(5) yes . .
C4 C5 1.382(6) yes . .
C5 C6 1.385(7) yes . .
C6 C7 1.386(5) yes . .
C8 C9 1.399(6) yes . .
C8 C13 1.406(5) yes . .
C9 C10 1.385(6) yes . .
C9 C17 1.515(6) yes . .
C10 C11 1.380(6) yes . .
C11 C12 1.377(7) yes . .
C12 C13 1.391(6) yes . .
C13 C14 1.524(6) yes . .
C14 C15 1.520(7) yes . .
C14 C16 1.528(8) yes . .
C17 C18 1.524(7) yes . .
C17 C19 1.518(8) yes . .
C20 C21 1.403(5) yes . .
C20 C25 1.403(5) yes . .
C21 C22 1.378(7) yes . .
C21 C29 1.527(7) yes . .
C22 C23 1.383(7) yes . .
C23 C24 1.371(6) yes . .
C24 C25 1.390(6) yes . .
C25 C26 1.525(6) yes . .
C26 C27 1.528(7) yes . .
C26 C28 1.520(6) yes . .
C29 C30 1.491(9) yes . .
C29 C31 1.492(8) yes . .
C32 C34 1.474(5) yes . .
C33 C38 1.480(5) yes . .
C34 C35 1.384(6) yes . .
C35 C36 1.383(6) yes . .
C36 C37 1.389(6) yes . .
C37 C38 1.390(5) yes . .
C39 C40 1.390(6) yes . .
C39 C44 1.407(5) yes . .
C40 C41 1.385(6) yes . .
C40 C48 1.517(6) yes . .
C41 C42 1.384(6) yes . .
C42 C43 1.379(7) yes . .
C43 C44 1.392(6) yes . .
C44 C45 1.518(6) yes . .
C45 C46 1.531(6) yes . .
C45 C47 1.523(6) yes . .
C48 C49 1.531(7) yes . .
C48 C50 1.517(7) yes . .
C51 C52 1.400(6) yes . .
C51 C56 1.393(5) yes . .
C52 C53 1.399(6) yes . .
C52 C60 1.513(6) yes . .
C53 C54 1.381(6) yes . .
C54 C55 1.379(7) yes . .
C55 C56 1.400(6) yes . .
C56 C57 1.522(6) yes . .
C57 C58 1.497(10) yes . .
C57 C59 1.499(9) yes . .
C60 C61 1.521(8) yes . .
C60 C62 1.528(7) yes . .
C63 C64 1.387(13) yes . .
C65 C66 1.452(10) yes . .
C67 C68 1.473(10) yes . .
O1 H1 0.840 no . .
O2 H2 0.840 no . .
O3 H3 0.840 no . .
N2 H2A 0.880 no . .
N3 H3A 0.880 no . .
N5 H5 0.880 no . .
N6 H6A 0.880 no . .
C4 H4 0.950 no . .
C5 H5A 0.950 no . .
C6 H6 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 1.000 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17 1.000 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 1.000 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29 1.000 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 1.000 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C48 H48 1.000 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57 1.000 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59A 0.980 no . .
C59 H59B 0.980 no . .
C59 H59C 0.980 no . .
C60 H60 1.000 no . .
C61 H61A 0.980 no . .
C61 H61B 0.980 no . .
C61 H61C 0.980 no . .
C62 H62A 0.980 no . .
C62 H62B 0.980 no . .
C62 H62C 0.980 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C67 H67A 0.990 no . .
C67 H67B 0.990 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Fe1 S2 166.47(4) yes . . .
S1 Fe1 S3 90.57(4) yes . . .
S1 Fe1 S4 83.92(4) yes . . .
S1 Fe1 N1 84.99(9) yes . . .
S1 Fe1 N4 107.97(9) yes . . .
S2 Fe1 S3 97.16(4) yes . . .
S2 Fe1 S4 90.82(4) yes . . .
S2 Fe1 N1 84.90(9) yes . . .
S2 Fe1 N4 83.86(9) yes . . .
S3 Fe1 S4 166.22(4) yes . . .
S3 Fe1 N1 83.36(8) yes . . .
S3 Fe1 N4 84.93(8) yes . . .
S4 Fe1 N1 108.63(8) yes . . .
S4 Fe1 N4 84.78(8) yes . . .
N1 Fe1 N4 162.61(11) yes . . .
Fe1 S1 C1 98.02(12) yes . . .
Fe1 S2 C2 99.42(13) yes . . .
Fe1 S3 C32 99.79(12) yes . . .
Fe1 S4 C33 98.17(12) yes . . .
Fe1 N1 C3 120.9(2) yes . . .
Fe1 N1 C7 119.0(3) yes . . .
C3 N1 C7 117.3(3) yes . . .
C1 N2 C8 124.1(3) yes . . .
C2 N3 C20 123.5(3) yes . . .
Fe1 N4 C34 119.3(3) yes . . .
Fe1 N4 C38 120.4(2) yes . . .
C34 N4 C38 117.0(3) yes . . .
C33 N5 C51 123.9(3) yes . . .
C32 N6 C39 123.6(3) yes . . .
S1 C1 N2 125.4(3) yes . . .
S1 C1 C3 117.6(3) yes . . .
N2 C1 C3 117.0(3) yes . . .
S2 C2 N3 123.4(3) yes . . .
S2 C2 C7 117.3(3) yes . . .
N3 C2 C7 119.3(3) yes . . .
N1 C3 C1 115.1(3) yes . . .
N1 C3 C4 122.3(3) yes . . .
C1 C3 C4 122.1(4) yes . . .
C3 C4 C5 119.5(4) yes . . .
C4 C5 C6 118.5(4) yes . . .
C5 C6 C7 120.2(4) yes . . .
N1 C7 C2 115.2(3) yes . . .
N1 C7 C6 121.6(4) yes . . .
C2 C7 C6 123.1(4) yes . . .
N2 C8 C9 119.5(3) yes . . .
N2 C8 C13 117.7(3) yes . . .
C9 C8 C13 122.7(4) yes . . .
C8 C9 C10 117.2(4) yes . . .
C8 C9 C17 122.2(4) yes . . .
C10 C9 C17 120.5(4) yes . . .
C9 C10 C11 121.5(4) yes . . .
C10 C11 C12 120.1(4) yes . . .
C11 C12 C13 121.3(4) yes . . .
C8 C13 C12 117.1(4) yes . . .
C8 C13 C14 122.2(4) yes . . .
C12 C13 C14 120.7(4) yes . . .
C13 C14 C15 112.1(4) yes . . .
C13 C14 C16 109.7(4) yes . . .
C15 C14 C16 111.0(4) yes . . .
C9 C17 C18 112.0(4) yes . . .
C9 C17 C19 111.3(4) yes . . .
C18 C17 C19 109.3(4) yes . . .
N3 C20 C21 117.4(4) yes . . .
N3 C20 C25 120.4(3) yes . . .
C21 C20 C25 122.0(4) yes . . .
C20 C21 C22 117.7(4) yes . . .
C20 C21 C29 121.8(4) yes . . .
C22 C21 C29 120.4(4) yes . . .
C21 C22 C23 121.5(4) yes . . .
C22 C23 C24 119.8(5) yes . . .
C23 C24 C25 121.6(4) yes . . .
C20 C25 C24 117.3(4) yes . . .
C20 C25 C26 122.9(4) yes . . .
C24 C25 C26 119.8(4) yes . . .
C25 C26 C27 111.7(4) yes . . .
C25 C26 C28 110.3(4) yes . . .
C27 C26 C28 111.2(4) yes . . .
C21 C29 C30 113.5(5) yes . . .
C21 C29 C31 110.1(5) yes . . .
C30 C29 C31 110.3(5) yes . . .
S3 C32 N6 123.2(3) yes . . .
S3 C32 C34 116.8(3) yes . . .
N6 C32 C34 120.0(3) yes . . .
S4 C33 N5 125.3(3) yes . . .
S4 C33 C38 117.3(3) yes . . .
N5 C33 C38 117.4(3) yes . . .
N4 C34 C32 114.9(3) yes . . .
N4 C34 C35 122.0(4) yes . . .
C32 C34 C35 122.8(3) yes . . .
C34 C35 C36 119.7(4) yes . . .
C35 C36 C37 118.7(4) yes . . .
C36 C37 C38 118.7(4) yes . . .
N4 C38 C33 115.3(3) yes . . .
N4 C38 C37 123.0(3) yes . . .
C33 C38 C37 121.3(3) yes . . .
N6 C39 C40 118.4(3) yes . . .
N6 C39 C44 119.1(4) yes . . .
C40 C39 C44 122.4(4) yes . . .
C39 C40 C41 118.2(4) yes . . .
C39 C40 C48 121.8(4) yes . . .
C41 C40 C48 119.9(4) yes . . .
C40 C41 C42 120.7(4) yes . . .
C41 C42 C43 120.3(4) yes . . .
C42 C43 C44 121.2(4) yes . . .
C39 C44 C43 117.1(4) yes . . .
C39 C44 C45 122.7(4) yes . . .
C43 C44 C45 120.1(4) yes . . .
C44 C45 C46 111.3(4) yes . . .
C44 C45 C47 110.1(4) yes . . .
C46 C45 C47 111.4(4) yes . . .
C40 C48 C49 113.4(4) yes . . .
C40 C48 C50 109.2(4) yes . . .
C49 C48 C50 109.6(5) yes . . .
N5 C51 C52 118.4(3) yes . . .
N5 C51 C56 118.1(3) yes . . .
C52 C51 C56 123.3(4) yes . . .
C51 C52 C53 117.1(4) yes . . .
C51 C52 C60 122.7(4) yes . . .
C53 C52 C60 120.2(4) yes . . .
C52 C53 C54 120.9(4) yes . . .
C53 C54 C55 120.5(4) yes . . .
C54 C55 C56 121.1(4) yes . . .
C51 C56 C55 117.0(4) yes . . .
C51 C56 C57 122.6(4) yes . . .
C55 C56 C57 120.4(4) yes . . .
C56 C57 C58 111.1(4) yes . . .
C56 C57 C59 112.5(4) yes . . .
C58 C57 C59 111.3(6) yes . . .
C52 C60 C61 110.7(4) yes . . .
C52 C60 C62 111.9(4) yes . . .
C61 C60 C62 110.2(4) yes . . .
O1 C63 C64 113.8(8) yes . . .
O2 C65 C66 111.1(6) yes . . .
O3 C67 C68 112.8(5) yes . . .
C63 O1 H1 109.478 no . . .
C65 O2 H2 109.471 no . . .
C67 O3 H3 109.476 no . . .
C1 N2 H2A 117.940 no . . .
C8 N2 H2A 117.938 no . . .
C2 N3 H3A 118.271 no . . .
C20 N3 H3A 118.275 no . . .
C33 N5 H5 118.028 no . . .
C51 N5 H5 118.037 no . . .
C32 N6 H6A 118.221 no . . .
C39 N6 H6A 118.211 no . . .
C3 C4 H4 120.233 no . . .
C5 C4 H4 120.238 no . . .
C4 C5 H5A 120.756 no . . .
C6 C5 H5A 120.756 no . . .
C5 C6 H6 119.896 no . . .
C7 C6 H6 119.895 no . . .
C9 C10 H10 119.226 no . . .
C11 C10 H10 119.231 no . . .
C10 C11 H11 119.922 no . . .
C12 C11 H11 119.937 no . . .
C11 C12 H12 119.345 no . . .
C13 C12 H12 119.337 no . . .
C13 C14 H14 108.005 no . . .
C15 C14 H14 108.003 no . . .
C16 C14 H14 108.007 no . . .
C14 C15 H15A 109.471 no . . .
C14 C15 H15B 109.462 no . . .
C14 C15 H15C 109.480 no . . .
H15A C15 H15B 109.470 no . . .
H15A C15 H15C 109.473 no . . .
H15B C15 H15C 109.470 no . . .
C14 C16 H16A 109.469 no . . .
C14 C16 H16B 109.476 no . . .
C14 C16 H16C 109.467 no . . .
H16A C16 H16B 109.475 no . . .
H16A C16 H16C 109.471 no . . .
H16B C16 H16C 109.469 no . . .
C9 C17 H17 108.055 no . . .
C18 C17 H17 108.052 no . . .
C19 C17 H17 108.046 no . . .
C17 C18 H18A 109.475 no . . .
C17 C18 H18B 109.469 no . . .
C17 C18 H18C 109.473 no . . .
H18A C18 H18B 109.475 no . . .
H18A C18 H18C 109.477 no . . .
H18B C18 H18C 109.460 no . . .
C17 C19 H19A 109.471 no . . .
C17 C19 H19B 109.476 no . . .
C17 C19 H19C 109.469 no . . .
H19A C19 H19B 109.471 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.469 no . . .
C21 C22 H22 119.260 no . . .
C23 C22 H22 119.254 no . . .
C22 C23 H23 120.094 no . . .
C24 C23 H23 120.080 no . . .
C23 C24 H24 119.189 no . . .
C25 C24 H24 119.178 no . . .
C25 C26 H26 107.822 no . . .
C27 C26 H26 107.817 no . . .
C28 C26 H26 107.816 no . . .
C26 C27 H27A 109.468 no . . .
C26 C27 H27B 109.468 no . . .
C26 C27 H27C 109.474 no . . .
H27A C27 H27B 109.466 no . . .
H27A C27 H27C 109.470 no . . .
H27B C27 H27C 109.481 no . . .
C26 C28 H28A 109.469 no . . .
C26 C28 H28B 109.469 no . . .
C26 C28 H28C 109.465 no . . .
H28A C28 H28B 109.474 no . . .
H28A C28 H28C 109.471 no . . .
H28B C28 H28C 109.479 no . . .
C21 C29 H29 107.558 no . . .
C30 C29 H29 107.559 no . . .
C31 C29 H29 107.551 no . . .
C29 C30 H30A 109.474 no . . .
C29 C30 H30B 109.466 no . . .
C29 C30 H30C 109.461 no . . .
H30A C30 H30B 109.471 no . . .
H30A C30 H30C 109.485 no . . .
H30B C30 H30C 109.470 no . . .
C29 C31 H31A 109.464 no . . .
C29 C31 H31B 109.472 no . . .
C29 C31 H31C 109.478 no . . .
H31A C31 H31B 109.463 no . . .
H31A C31 H31C 109.476 no . . .
H31B C31 H31C 109.474 no . . .
C34 C35 H35 120.133 no . . .
C36 C35 H35 120.145 no . . .
C35 C36 H36 120.630 no . . .
C37 C36 H36 120.630 no . . .
C36 C37 H37 120.666 no . . .
C38 C37 H37 120.681 no . . .
C40 C41 H41 119.654 no . . .
C42 C41 H41 119.643 no . . .
C41 C42 H42 119.835 no . . .
C43 C42 H42 119.830 no . . .
C42 C43 H43 119.383 no . . .
C44 C43 H43 119.408 no . . .
C44 C45 H45 107.971 no . . .
C46 C45 H45 107.965 no . . .
C47 C45 H45 107.957 no . . .
C45 C46 H46A 109.474 no . . .
C45 C46 H46B 109.470 no . . .
C45 C46 H46C 109.471 no . . .
H46A C46 H46B 109.470 no . . .
H46A C46 H46C 109.472 no . . .
H46B C46 H46C 109.470 no . . .
C45 C47 H47A 109.466 no . . .
C45 C47 H47B 109.462 no . . .
C45 C47 H47C 109.476 no . . .
H47A C47 H47B 109.472 no . . .
H47A C47 H47C 109.476 no . . .
H47B C47 H47C 109.476 no . . .
C40 C48 H48 108.159 no . . .
C49 C48 H48 108.164 no . . .
C50 C48 H48 108.160 no . . .
C48 C49 H49A 109.465 no . . .
C48 C49 H49B 109.466 no . . .
C48 C49 H49C 109.478 no . . .
H49A C49 H49B 109.469 no . . .
H49A C49 H49C 109.466 no . . .
H49B C49 H49C 109.482 no . . .
C48 C50 H50A 109.469 no . . .
C48 C50 H50B 109.464 no . . .
C48 C50 H50C 109.474 no . . .
H50A C50 H50B 109.469 no . . .
H50A C50 H50C 109.485 no . . .
H50B C50 H50C 109.467 no . . .
C52 C53 H53 119.533 no . . .
C54 C53 H53 119.532 no . . .
C53 C54 H54 119.755 no . . .
C55 C54 H54 119.765 no . . .
C54 C55 H55 119.429 no . . .
C56 C55 H55 119.429 no . . .
C56 C57 H57 107.171 no . . .
C58 C57 H57 107.181 no . . .
C59 C57 H57 107.178 no . . .
C57 C58 H58A 109.477 no . . .
C57 C58 H58B 109.468 no . . .
C57 C58 H58C 109.473 no . . .
H58A C58 H58B 109.465 no . . .
H58A C58 H58C 109.471 no . . .
H58B C58 H58C 109.473 no . . .
C57 C59 H59A 109.473 no . . .
C57 C59 H59B 109.478 no . . .
C57 C59 H59C 109.468 no . . .
H59A C59 H59B 109.467 no . . .
H59A C59 H59C 109.468 no . . .
H59B C59 H59C 109.474 no . . .
C52 C60 H60 107.971 no . . .
C61 C60 H60 107.968 no . . .
C62 C60 H60 107.970 no . . .
C60 C61 H61A 109.479 no . . .
C60 C61 H61B 109.469 no . . .
C60 C61 H61C 109.464 no . . .
H61A C61 H61B 109.477 no . . .
H61A C61 H61C 109.472 no . . .
H61B C61 H61C 109.466 no . . .
C60 C62 H62A 109.466 no . . .
C60 C62 H62B 109.466 no . . .
C60 C62 H62C 109.469 no . . .
H62A C62 H62B 109.476 no . . .
H62A C62 H62C 109.475 no . . .
H62B C62 H62C 109.475 no . . .
O1 C63 H63A 108.797 no . . .
O1 C63 H63B 108.798 no . . .
C64 C63 H63A 108.794 no . . .
C64 C63 H63B 108.797 no . . .
H63A C63 H63B 107.664 no . . .
C63 C64 H64A 109.465 no . . .
C63 C64 H64B 109.470 no . . .
C63 C64 H64C 109.458 no . . .
H64A C64 H64B 109.485 no . . .
H64A C64 H64C 109.474 no . . .
H64B C64 H64C 109.476 no . . .
O2 C65 H65A 109.426 no . . .
O2 C65 H65B 109.422 no . . .
C66 C65 H65A 109.433 no . . .
C66 C65 H65B 109.419 no . . .
H65A C65 H65B 108.026 no . . .
C65 C66 H66A 109.466 no . . .
C65 C66 H66B 109.471 no . . .
C65 C66 H66C 109.471 no . . .
H66A C66 H66B 109.472 no . . .
H66A C66 H66C 109.472 no . . .
H66B C66 H66C 109.476 no . . .
O3 C67 H67A 109.029 no . . .
O3 C67 H67B 109.027 no . . .
C68 C67 H67A 109.038 no . . .
C68 C67 H67B 109.029 no . . .
H67A C67 H67B 107.809 no . . .
C67 C68 H68A 109.476 no . . .
C67 C68 H68B 109.473 no . . .
C67 C68 H68C 109.467 no . . .
H68A C68 H68B 109.470 no . . .
H68A C68 H68C 109.470 no . . .
H68B C68 H68C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Fe1 S3 C32 114.99(5) no . . . .
S3 Fe1 S1 C1 86.10(4) no . . . .
S1 Fe1 S4 C33 -108.39(5) no . . . .
S4 Fe1 S1 C1 -106.56(4) no . . . .
S1 Fe1 N1 C3 8.44(17) no . . . .
S1 Fe1 N1 C7 168.99(18) no . . . .
N1 Fe1 S1 C1 2.82(9) no . . . .
S1 Fe1 N4 C34 -107.22(17) no . . . .
S1 Fe1 N4 C38 94.03(18) no . . . .
N4 Fe1 S1 C1 170.95(9) no . . . .
S2 Fe1 S3 C32 -76.14(5) no . . . .
S3 Fe1 S2 C2 -71.34(5) no . . . .
S2 Fe1 S4 C33 84.10(5) no . . . .
S4 Fe1 S2 C2 119.92(4) no . . . .
S2 Fe1 N1 C3 179.44(18) no . . . .
S2 Fe1 N1 C7 -20.00(17) no . . . .
N1 Fe1 S2 C2 11.29(9) no . . . .
S2 Fe1 N4 C34 79.51(18) no . . . .
S2 Fe1 N4 C38 -79.24(18) no . . . .
N4 Fe1 S2 C2 -155.42(9) no . . . .
S3 Fe1 N1 C3 -82.73(17) no . . . .
S3 Fe1 N1 C7 77.83(17) no . . . .
N1 Fe1 S3 C32 -160.12(9) no . . . .
S3 Fe1 N4 C34 -18.27(17) no . . . .
S3 Fe1 N4 C38 -177.02(19) no . . . .
N4 Fe1 S3 C32 7.00(9) no . . . .
S4 Fe1 N1 C3 90.29(18) no . . . .
S4 Fe1 N1 C7 -109.15(16) no . . . .
N1 Fe1 S4 C33 169.00(9) no . . . .
S4 Fe1 N4 C34 170.90(19) no . . . .
S4 Fe1 N4 C38 12.16(17) no . . . .
N4 Fe1 S4 C33 0.35(9) no . . . .
Fe1 S1 C1 N2 168.4(3) no . . . .
Fe1 S1 C1 C3 -13.1(3) no . . . .
Fe1 S2 C2 N3 177.3(3) no . . . .
Fe1 S2 C2 C7 -3.8(3) no . . . .
Fe1 S3 C32 N6 -177.4(3) no . . . .
Fe1 S3 C32 C34 2.8(3) no . . . .
Fe1 S4 C33 N5 169.4(3) no . . . .
Fe1 S4 C33 C38 -11.5(3) no . . . .
Fe1 N1 C3 C1 -18.9(4) no . . . .
Fe1 N1 C3 C4 153.8(2) no . . . .
Fe1 N1 C7 C2 22.5(4) no . . . .
Fe1 N1 C7 C6 -153.8(2) no . . . .
C3 N1 C7 C2 -176.3(3) no . . . .
C3 N1 C7 C6 7.5(5) no . . . .
C7 N1 C3 C1 -179.8(3) no . . . .
C7 N1 C3 C4 -7.1(5) no . . . .
C1 N2 C8 C9 83.9(4) no . . . .
C1 N2 C8 C13 -100.2(4) no . . . .
C8 N2 C1 S1 1.9(5) no . . . .
C8 N2 C1 C3 -176.6(3) no . . . .
C2 N3 C20 C21 97.6(4) no . . . .
C2 N3 C20 C25 -85.7(4) no . . . .
C20 N3 C2 S2 9.3(5) no . . . .
C20 N3 C2 C7 -169.5(3) no . . . .
Fe1 N4 C34 C32 24.6(4) no . . . .
Fe1 N4 C34 C35 -150.2(2) no . . . .
Fe1 N4 C38 C33 -22.6(4) no . . . .
Fe1 N4 C38 C37 150.2(2) no . . . .
C34 N4 C38 C33 178.2(3) no . . . .
C34 N4 C38 C37 -9.0(5) no . . . .
C38 N4 C34 C32 -176.0(3) no . . . .
C38 N4 C34 C35 9.3(5) no . . . .
C33 N5 C51 C52 76.0(5) no . . . .
C33 N5 C51 C56 -107.5(4) no . . . .
C51 N5 C33 S4 6.8(5) no . . . .
C51 N5 C33 C38 -172.3(3) no . . . .
C32 N6 C39 C40 102.9(4) no . . . .
C32 N6 C39 C44 -80.2(4) no . . . .
C39 N6 C32 S3 5.5(5) no . . . .
C39 N6 C32 C34 -174.8(3) no . . . .
S1 C1 C3 N1 21.3(4) no . . . .
S1 C1 C3 C4 -151.3(3) no . . . .
N2 C1 C3 N1 -160.0(3) no . . . .
N2 C1 C3 C4 27.3(5) no . . . .
S2 C2 C7 N1 -10.3(4) no . . . .
S2 C2 C7 C6 166.0(3) no . . . .
N3 C2 C7 N1 168.7(3) no . . . .
N3 C2 C7 C6 -15.1(5) no . . . .
N1 C3 C4 C5 1.6(5) no . . . .
C1 C3 C4 C5 173.7(3) no . . . .
C3 C4 C5 C6 3.8(6) no . . . .
C4 C5 C6 C7 -3.5(6) no . . . .
C5 C6 C7 N1 -2.3(6) no . . . .
C5 C6 C7 C2 -178.3(4) no . . . .
N2 C8 C9 C10 176.4(3) no . . . .
N2 C8 C9 C17 -2.0(5) no . . . .
N2 C8 C13 C12 -176.8(3) no . . . .
N2 C8 C13 C14 4.6(5) no . . . .
C9 C8 C13 C12 -1.0(5) no . . . .
C9 C8 C13 C14 -179.6(3) no . . . .
C13 C8 C9 C10 0.7(6) no . . . .
C13 C8 C9 C17 -177.7(3) no . . . .
C8 C9 C10 C11 -0.3(6) no . . . .
C8 C9 C17 C18 -126.5(4) no . . . .
C8 C9 C17 C19 110.8(4) no . . . .
C10 C9 C17 C18 55.2(5) no . . . .
C10 C9 C17 C19 -67.5(5) no . . . .
C17 C9 C10 C11 178.1(4) no . . . .
C9 C10 C11 C12 0.4(7) no . . . .
C10 C11 C12 C13 -0.7(7) no . . . .
C11 C12 C13 C8 1.0(6) no . . . .
C11 C12 C13 C14 179.6(4) no . . . .
C8 C13 C14 C15 -135.2(4) no . . . .
C8 C13 C14 C16 101.1(4) no . . . .
C12 C13 C14 C15 46.2(5) no . . . .
C12 C13 C14 C16 -77.5(5) no . . . .
N3 C20 C21 C22 175.4(3) no . . . .
N3 C20 C21 C29 -8.0(5) no . . . .
N3 C20 C25 C24 -175.8(3) no . . . .
N3 C20 C25 C26 3.3(5) no . . . .
C21 C20 C25 C24 0.8(5) no . . . .
C21 C20 C25 C26 179.8(3) no . . . .
C25 C20 C21 C22 -1.3(6) no . . . .
C25 C20 C21 C29 175.3(3) no . . . .
C20 C21 C22 C23 0.4(6) no . . . .
C20 C21 C29 C30 126.5(4) no . . . .
C20 C21 C29 C31 -109.3(4) no . . . .
C22 C21 C29 C30 -57.0(5) no . . . .
C22 C21 C29 C31 67.3(5) no . . . .
C29 C21 C22 C23 -176.3(4) no . . . .
C21 C22 C23 C24 1.1(7) no . . . .
C22 C23 C24 C25 -1.6(7) no . . . .
C23 C24 C25 C20 0.7(6) no . . . .
C23 C24 C25 C26 -178.4(4) no . . . .
C20 C25 C26 C27 124.3(4) no . . . .
C20 C25 C26 C28 -111.5(4) no . . . .
C24 C25 C26 C27 -56.6(5) no . . . .
C24 C25 C26 C28 67.6(5) no . . . .
S3 C32 C34 N4 -16.6(4) no . . . .
S3 C32 C34 C35 158.1(3) no . . . .
N6 C32 C34 N4 163.6(3) no . . . .
N6 C32 C34 C35 -21.7(5) no . . . .
S4 C33 C38 N4 22.3(4) no . . . .
S4 C33 C38 C37 -150.7(3) no . . . .
N5 C33 C38 N4 -158.5(3) no . . . .
N5 C33 C38 C37 28.5(5) no . . . .
N4 C34 C35 C36 -2.3(6) no . . . .
C32 C34 C35 C36 -176.7(3) no . . . .
C34 C35 C36 C37 -5.2(6) no . . . .
C35 C36 C37 C38 5.5(6) no . . . .
C36 C37 C38 N4 1.7(6) no . . . .
C36 C37 C38 C33 174.1(3) no . . . .
N6 C39 C40 C41 177.3(3) no . . . .
N6 C39 C40 C48 -6.0(5) no . . . .
N6 C39 C44 C43 -177.9(3) no . . . .
N6 C39 C44 C45 -0.2(5) no . . . .
C40 C39 C44 C43 -1.1(5) no . . . .
C40 C39 C44 C45 176.6(3) no . . . .
C44 C39 C40 C41 0.5(6) no . . . .
C44 C39 C40 C48 177.2(3) no . . . .
C39 C40 C41 C42 0.5(6) no . . . .
C39 C40 C48 C49 143.8(4) no . . . .
C39 C40 C48 C50 -93.7(5) no . . . .
C41 C40 C48 C49 -39.6(5) no . . . .
C41 C40 C48 C50 82.9(5) no . . . .
C48 C40 C41 C42 -176.3(4) no . . . .
C40 C41 C42 C43 -0.9(7) no . . . .
C41 C42 C43 C44 0.3(7) no . . . .
C42 C43 C44 C39 0.7(6) no . . . .
C42 C43 C44 C45 -177.0(4) no . . . .
C39 C44 C45 C46 130.2(4) no . . . .
C39 C44 C45 C47 -105.8(4) no . . . .
C43 C44 C45 C46 -52.2(5) no . . . .
C43 C44 C45 C47 71.8(5) no . . . .
N5 C51 C52 C53 178.6(3) no . . . .
N5 C51 C52 C60 1.2(5) no . . . .
N5 C51 C56 C55 -177.8(3) no . . . .
N5 C51 C56 C57 3.4(5) no . . . .
C52 C51 C56 C55 -1.6(6) no . . . .
C52 C51 C56 C57 179.6(3) no . . . .
C56 C51 C52 C53 2.3(6) no . . . .
C56 C51 C52 C60 -175.0(3) no . . . .
C51 C52 C53 C54 -1.4(6) no . . . .
C51 C52 C60 C61 104.9(4) no . . . .
C51 C52 C60 C62 -131.8(4) no . . . .
C53 C52 C60 C61 -72.4(5) no . . . .
C53 C52 C60 C62 51.0(5) no . . . .
C60 C52 C53 C54 176.0(4) no . . . .
C52 C53 C54 C55 -0.2(7) no . . . .
C53 C54 C55 C56 1.0(7) no . . . .
C54 C55 C56 C51 -0.2(6) no . . . .
C54 C55 C56 C57 178.6(4) no . . . .
C51 C56 C57 C58 105.9(4) no . . . .
C51 C56 C57 C59 -128.4(4) no . . . .
C55 C56 C57 C58 -72.8(5) no . . . .
C55 C56 C57 C59 52.8(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C8 3.114(4) no . .
S2 C20 3.056(4) no . .
S2 C25 3.531(4) no . .
S2 C34 3.335(4) no . .
S2 C38 3.338(4) no . .
S3 C3 3.377(4) no . .
S3 C7 3.292(4) no . .
S3 C39 3.047(4) no . .
S3 C44 3.451(4) no . .
S3 C45 3.580(4) no . .
S4 C51 3.116(4) no . .
S4 C52 3.550(4) no . .
N1 N2 3.567(4) no . .
N1 C5 2.803(5) no . .
N2 C4 2.873(5) no . .
N2 C14 2.892(5) no . .
N2 C17 2.920(5) no . .
N3 C6 2.893(6) no . .
N3 C26 2.963(5) no . .
N3 C29 2.878(6) no . .
N4 N5 3.565(4) no . .
N4 N6 3.596(4) no . .
N4 C36 2.795(5) no . .
N5 C37 2.872(5) no . .
N5 C57 2.897(6) no . .
N5 C60 2.907(5) no . .
N6 C35 2.919(5) no . .
N6 C45 2.930(5) no . .
N6 C48 2.877(6) no . .
N6 C50 3.598(7) no . .
C1 C9 3.268(5) no . .
C1 C13 3.364(5) no . .
C1 C14 3.589(6) no . .
C1 C17 3.419(6) no . .
C2 C21 3.331(6) no . .
C2 C25 3.288(6) no . .
C2 C26 3.479(6) no . .
C2 C29 3.510(6) no . .
C3 C6 2.729(6) no . .
C4 C7 2.742(6) no . .
C8 C11 2.748(6) no . .
C8 C16 3.451(7) no . .
C8 C19 3.536(8) no . .
C9 C12 2.795(6) no . .
C10 C13 2.792(6) no . .
C10 C18 3.045(7) no . .
C10 C19 3.131(7) no . .
C12 C15 2.992(7) no . .
C12 C16 3.210(8) no . .
C20 C23 2.753(6) no . .
C20 C28 3.545(6) no . .
C20 C31 3.494(8) no . .
C21 C24 2.785(6) no . .
C22 C25 2.788(6) no . .
C22 C30 3.075(9) no . .
C22 C31 3.095(8) no . .
C24 C27 3.054(7) no . .
C24 C28 3.116(7) no . .
C31 C62 3.576(9) no . .
C32 C40 3.367(5) no . .
C32 C44 3.230(5) no . .
C32 C45 3.383(5) no . .
C33 C52 3.199(5) no . .
C33 C56 3.413(5) no . .
C33 C60 3.311(6) no . .
C34 C37 2.739(5) no . .
C35 C38 2.723(5) no . .
C39 C42 2.749(6) no . .
C39 C47 3.497(6) no . .
C39 C50 3.351(7) no . .
C40 C43 2.788(6) no . .
C41 C44 2.799(6) no . .
C41 C49 2.957(7) no . .
C41 C50 3.225(7) no . .
C43 C46 3.011(7) no . .
C43 C47 3.152(7) no . .
C51 C54 2.747(6) no . .
C51 C58 3.483(9) no . .
C51 C61 3.486(8) no . .
C52 C55 2.800(6) no . .
C53 C56 2.804(6) no . .
C53 C61 3.166(8) no . .
C53 C62 3.013(7) no . .
C55 C58 3.176(9) no . .
C55 C59 3.037(8) no . .
Br1 N2 3.326(3) no . .
Br1 N5 3.406(3) no . 1_655
Br1 C4 3.531(4) no . .
Br1 C37 3.446(4) no . 1_655
Br2 O1 3.237(5) no . .
Br2 O2 3.183(4) no . .
O1 Br2 3.237(5) no . .
O1 N3 2.764(5) no . 2_667
O1 C6 3.333(7) no . 2_667
O1 C20 3.415(6) no . 2_667
O2 Br2 3.183(4) no . .
O2 O3 2.659(6) no . .
O2 C67 3.331(8) no . .
O3 O2 2.659(6) no . .
O3 N6 2.749(5) no . 2_567
O3 C35 3.361(6) no . 2_567
O3 C39 3.424(5) no . 2_567
O3 C65 3.520(8) no . .
N2 Br1 3.326(3) no . .
N3 O1 2.764(5) no . 2_667
N4 C49 3.456(7) no . 2_567
N5 Br1 3.406(3) no . 1_455
N6 O3 2.749(5) no . 2_567
C4 Br1 3.531(4) no . .
C6 O1 3.333(7) no . 2_667
C20 O1 3.415(6) no . 2_667
C35 O3 3.361(6) no . 2_567
C37 Br1 3.446(4) no . 1_455
C38 C49 3.498(7) no . 2_567
C39 O3 3.424(5) no . 2_567
C49 N4 3.456(7) no . 2_567
C49 C38 3.498(7) no . 2_567
C65 O3 3.520(8) no . .
C67 O2 3.331(8) no . .
S1 H2A 3.4581 no . .
S1 H16B 3.1387 no . .
S1 H17 3.3137 no . .
S1 H18A 3.4087 no . .
S2 H3A 3.4329 no . .
S2 H26 3.1685 no . .
S2 H27B 3.1931 no . .
S2 H31C 3.4289 no . .
S3 H6A 3.4358 no . .
S3 H45 3.0481 no . .
S3 H46C 3.2175 no . .
S3 H50A 3.1413 no . .
S4 H5 3.4560 no . .
S4 H16B 3.2897 no . .
S4 H58B 3.5017 no . .
S4 H60 3.1518 no . .
S4 H62A 3.3627 no . .
O1 H64A 2.5618 no . .
O1 H64B 2.5701 no . .
O1 H64C 3.1929 no . .
O2 H66A 2.5916 no . .
O2 H66B 2.6050 no . .
O2 H66C 3.2441 no . .
O3 H68A 2.6315 no . .
O3 H68B 2.6268 no . .
O3 H68C 3.2507 no . .
N1 H4 3.2641 no . .
N1 H6 3.2581 no . .
N2 H4 2.6104 no . .
N2 H14 2.4126 no . .
N2 H16B 3.4076 no . .
N2 H17 2.4257 no . .
N3 H6 2.6171 no . .
N3 H26 2.4749 no . .
N3 H29 2.3625 no . .
N4 H35 3.2561 no . .
N4 H37 3.2619 no . .
N5 H37 2.6122 no . .
N5 H57 2.3909 no . .
N5 H58B 3.5120 no . .
N5 H60 2.4230 no . .
N5 H61B 3.4811 no . .
N6 H35 2.6578 no . .
N6 H45 2.4500 no . .
N6 H47A 3.5048 no . .
N6 H48 2.4324 no . .
N6 H50A 3.2083 no . .
C1 H4 2.6925 no . .
C1 H14 3.0472 no . .
C1 H16B 3.3477 no . .
C1 H17 2.7036 no . .
C2 H6 2.6942 no . .
C2 H26 2.7799 no . .
C2 H29 2.8590 no . .
C2 H31C 3.5792 no . .
C3 H2A 2.4672 no . .
C3 H5A 3.2595 no . .
C3 H17 3.5174 no . .
C4 H2A 2.5345 no . .
C4 H6 3.2382 no . .
C6 H3A 2.5412 no . .
C6 H4 3.2408 no . .
C6 H46C 3.5905 no . .
C7 H3A 2.5214 no . .
C7 H5A 3.2634 no . .
C7 H29 3.4832 no . .
C8 H10 3.2396 no . .
C8 H12 3.2495 no . .
C8 H14 2.6112 no . .
C8 H16B 3.2747 no . .
C8 H17 2.5860 no . .
C8 H19B 3.4128 no . .
C9 H2A 2.9626 no . .
C9 H11 3.2652 no . .
C9 H18A 2.7125 no . .
C9 H18B 2.7189 no . .
C9 H18C 3.3572 no . .
C9 H19A 2.7028 no . .
C9 H19B 2.6927 no . .
C9 H19C 3.3454 no . .
C10 H12 3.2421 no . .
C10 H17 3.3133 no . .
C10 H18A 3.2789 no . .
C10 H18B 2.7702 no . .
C10 H19A 2.8650 no . .
C10 H19B 3.4132 no . .
C12 H10 3.2409 no . .
C12 H14 3.3166 no . .
C12 H15A 3.1816 no . .
C12 H15B 2.7163 no . .
C12 H16A 2.9522 no . .
C12 H16B 3.5241 no . .
C13 H2A 2.8496 no . .
C13 H11 3.2664 no . .
C13 H15A 2.7190 no . .
C13 H15B 2.7209 no . .
C13 H15C 3.3635 no . .
C13 H16A 2.6835 no . .
C13 H16B 2.6795 no . .
C13 H16C 3.3422 no . .
C14 H2A 3.1140 no . .
C14 H12 2.6781 no . .
C15 H12 2.7467 no . .
C15 H16A 2.7333 no . .
C15 H16B 3.3519 no . .
C15 H16C 2.6738 no . .
C16 H12 3.1737 no . .
C16 H15A 3.3538 no . .
C16 H15B 2.7222 no . .
C16 H15C 2.6808 no . .
C16 H58B 3.1970 no . .
C17 H2A 3.3109 no . .
C17 H10 2.6616 no . .
C18 H10 2.8416 no . .
C18 H19A 2.6934 no . .
C18 H19B 3.3309 no . .
C18 H19C 2.6411 no . .
C18 H50A 3.4391 no . .
C18 H50B 3.2299 no . .
C19 H10 3.0330 no . .
C19 H18A 3.3297 no . .
C19 H18B 2.6936 no . .
C19 H18C 2.6437 no . .
C20 H22 3.2421 no . .
C20 H24 3.2468 no . .
C20 H26 2.6044 no . .
C20 H28A 3.4169 no . .
C20 H29 2.5826 no . .
C20 H31C 3.3312 no . .
C21 H3A 2.8603 no . .
C21 H23 3.2616 no . .
C21 H30A 3.3594 no . .
C21 H30B 2.7393 no . .
C21 H30C 2.7041 no . .
C21 H31A 2.6928 no . .
C21 H31B 3.3227 no . .
C21 H31C 2.6276 no . .
C22 H24 3.2369 no . .
C22 H29 3.3105 no . .
C22 H30B 2.8251 no . .
C22 H30C 3.2944 no . .
C22 H31A 2.8470 no . .
C22 H31C 3.3257 no . .
C24 H22 3.2355 no . .
C24 H26 3.3185 no . .
C24 H27A 2.7748 no . .
C24 H27B 3.2971 no . .
C24 H28A 3.3960 no . .
C24 H28B 2.8403 no . .
C25 H3A 2.9687 no . .
C25 H23 3.2649 no . .
C25 H27A 2.7243 no . .
C25 H27B 2.7185 no . .
C25 H27C 3.3664 no . .
C25 H28A 2.6817 no . .
C25 H28B 2.6939 no . .
C25 H28C 3.3449 no . .
C26 H3A 3.3450 no . .
C26 H24 2.6587 no . .
C26 H45 3.5045 no . .
C26 H46A 3.1869 no . .
C26 H47C 3.5780 no . .
C27 H24 2.8545 no . .
C27 H28A 3.3567 no . .
C27 H28B 2.7335 no . .
C27 H28C 2.6791 no . .
C27 H45 3.3311 no . .
C27 H47C 3.4438 no . .
C28 H24 3.0115 no . .
C28 H27A 2.7324 no . .
C28 H27B 3.3553 no . .
C28 H27C 2.6839 no . .
C28 H46A 3.0553 no . .
C28 H47C 3.1976 no . .
C29 H3A 3.1492 no . .
C29 H22 2.6606 no . .
C30 H22 2.8743 no . .
C30 H31A 2.6538 no . .
C30 H31B 2.6288 no . .
C30 H31C 3.2941 no . .
C31 H22 3.0097 no . .
C31 H30A 2.6289 no . .
C31 H30B 2.6534 no . .
C31 H30C 3.2941 no . .
C31 H62A 3.1881 no . .
C31 H62C 3.0758 no . .
C32 H35 2.6934 no . .
C32 H45 2.6623 no . .
C32 H48 3.1334 no . .
C32 H50A 3.1424 no . .
C33 H37 2.6836 no . .
C33 H57 3.1225 no . .
C33 H60 2.5734 no . .
C34 H6A 2.5292 no . .
C34 H36 3.2534 no . .
C35 H6A 2.5838 no . .
C35 H27B 3.4219 no . .
C35 H37 3.2487 no . .
C37 H5 2.5612 no . .
C37 H35 3.2468 no . .
C37 H60 3.5493 no . .
C38 H5 2.4838 no . .
C38 H36 3.2544 no . .
C38 H60 3.3610 no . .
C39 H41 3.2426 no . .
C39 H43 3.2524 no . .
C39 H45 2.6077 no . .
C39 H47A 3.3418 no . .
C39 H48 2.6089 no . .
C39 H50A 3.1382 no . .
C40 H6A 2.8297 no . .
C40 H42 3.2606 no . .
C40 H49A 2.7528 no . .
C40 H49B 2.7473 no . .
C40 H49C 3.3797 no . .
C40 H50A 2.6530 no . .
C40 H50B 2.6664 no . .
C40 H50C 3.3235 no . .
C41 H43 3.2500 no . .
C41 H48 3.2907 no . .
C41 H49A 2.7039 no . .
C41 H49B 3.1158 no . .
C41 H50A 3.5495 no . .
C41 H50B 2.9819 no . .
C43 H41 3.2509 no . .
C43 H45 3.3153 no . .
C43 H46B 2.7709 no . .
C43 H46C 3.1754 no . .
C43 H47A 3.4473 no . .
C43 H47B 2.8834 no . .
C44 H6A 2.9832 no . .
C44 H42 3.2677 no . .
C44 H46A 3.3559 no . .
C44 H46B 2.7469 no . .
C44 H46C 2.6765 no . .
C44 H47A 2.6772 no . .
C44 H47B 2.6882 no . .
C44 H47C 3.3389 no . .
C45 H6A 3.3479 no . .
C45 H26 3.4495 no . .
C45 H27C 3.3504 no . .
C45 H43 2.6652 no . .
C46 H26 3.2075 no . .
C46 H28C 3.4256 no . .
C46 H43 2.7831 no . .
C46 H47A 3.3637 no . .
C46 H47B 2.7383 no . .
C46 H47C 2.6910 no . .
C47 H27C 3.1573 no . .
C47 H28C 3.2008 no . .
C47 H43 3.0908 no . .
C47 H46A 2.7274 no . .
C47 H46B 2.7051 no . .
C47 H46C 3.3629 no . .
C48 H6A 3.0826 no . .
C48 H41 2.6574 no . .
C49 H41 2.6536 no . .
C49 H50A 3.3390 no . .
C49 H50B 2.7052 no . .
C49 H50C 2.6462 no . .
C50 H18A 3.1164 no . .
C50 H18C 3.2617 no . .
C50 H41 3.2453 no . .
C50 H49A 2.6932 no . .
C50 H49B 3.3371 no . .
C50 H49C 2.6643 no . .
C51 H53 3.2510 no . .
C51 H55 3.2445 no . .
C51 H57 2.5843 no . .
C51 H58B 3.3367 no . .
C51 H60 2.5985 no . .
C51 H61B 3.3315 no . .
C52 H5 2.9966 no . .
C52 H54 3.2731 no . .
C52 H61A 2.6929 no . .
C52 H61B 2.6818 no . .
C52 H61C 3.3382 no . .
C52 H62A 2.7118 no . .
C52 H62B 2.7206 no . .
C52 H62C 3.3566 no . .
C53 H55 3.2491 no . .
C53 H60 3.3173 no . .
C53 H61A 2.9021 no . .
C53 H61B 3.4665 no . .
C53 H62A 3.2260 no . .
C53 H62B 2.7352 no . .
C55 H53 3.2494 no . .
C55 H57 3.3204 no . .
C55 H58A 2.9076 no . .
C55 H58B 3.4807 no . .
C55 H59A 2.7962 no . .
C55 H59C 3.2069 no . .
C56 H5 2.8090 no . .
C56 H54 3.2743 no . .
C56 H58A 2.6819 no . .
C56 H58B 2.6782 no . .
C56 H58C 3.3344 no . .
C56 H59A 2.7416 no . .
C56 H59B 3.3496 no . .
C56 H59C 2.6748 no . .
C57 H5 3.0354 no . .
C57 H55 2.6816 no . .
C58 H16A 3.4116 no . .
C58 H16B 3.4393 no . .
C58 H55 3.1147 no . .
C58 H59A 2.6760 no . .
C58 H59B 2.6628 no . .
C58 H59C 3.3150 no . .
C59 H55 2.8308 no . .
C59 H58A 2.7140 no . .
C59 H58B 3.3132 no . .
C59 H58C 2.6258 no . .
C60 H5 3.3597 no . .
C60 H53 2.6729 no . .
C61 H53 3.1198 no . .
C61 H62A 3.3448 no . .
C61 H62B 2.7120 no . .
C61 H62C 2.6677 no . .
C62 H31A 3.5416 no . .
C62 H31C 3.0164 no . .
C62 H53 2.7776 no . .
C62 H61A 2.7152 no . .
C62 H61B 3.3459 no . .
C62 H61C 2.6618 no . .
C64 H1 2.5173 no . .
C66 H2 2.4954 no . .
C68 H3 2.6934 no . .
H1 H63A 2.2150 no . .
H1 H63B 2.6613 no . .
H1 H64A 2.3892 no . .
H1 H64B 2.8185 no . .
H1 H64C 3.4030 no . .
H2 H65A 2.6907 no . .
H2 H65B 2.2940 no . .
H2 H66A 2.7405 no . .
H2 H66B 2.3721 no . .
H2 H66C 3.4040 no . .
H2A H4 2.0788 no . .
H2A H14 2.4681 no . .
H2A H17 2.7798 no . .
H2A H19B 3.4792 no . .
H3 H67A 2.6512 no . .
H3 H67B 2.1316 no . .
H3 H68A 2.6026 no . .
H3 H68B 3.0380 no . .
H3 H68C 3.5425 no . .
H3A H6 2.0171 no . .
H3A H26 2.8154 no . .
H3A H28A 3.5020 no . .
H3A H29 2.5327 no . .
H4 H5A 2.3466 no . .
H4 H17 3.3010 no . .
H5 H37 2.1260 no . .
H5 H57 2.3718 no . .
H5 H60 2.8539 no . .
H5 H61B 3.4106 no . .
H5A H6 2.3447 no . .
H6 H46C 3.5961 no . .
H6A H35 2.0920 no . .
H6A H45 2.8410 no . .
H6A H47A 3.3975 no . .
H6A H48 2.4382 no . .
H10 H11 2.3173 no . .
H10 H18A 3.2297 no . .
H10 H18B 2.2897 no . .
H10 H19A 2.5267 no . .
H10 H19B 3.5069 no . .
H11 H12 2.3166 no . .
H12 H15A 3.0662 no . .
H12 H15B 2.1834 no . .
H12 H16A 2.7084 no . .
H14 H15A 2.3452 no . .
H14 H15B 2.8570 no . .
H14 H15C 2.3567 no . .
H14 H16A 2.8625 no . .
H14 H16B 2.3453 no . .
H14 H16C 2.3707 no . .
H15A H16C 3.5621 no . .
H15B H16A 2.5809 no . .
H15B H16C 2.9766 no . .
H15C H16A 3.0038 no . .
H15C H16B 3.5607 no . .
H15C H16C 2.4723 no . .
H16A H58A 3.0015 no . .
H16A H58B 2.9408 no . .
H16B H58A 3.4562 no . .
H16B H58B 2.6043 no . .
H17 H18A 2.3516 no . .
H17 H18B 2.8607 no . .
H17 H18C 2.3594 no . .
H17 H19A 2.8562 no . .
H17 H19B 2.3453 no . .
H17 H19C 2.3547 no . .
H18A H19A 3.5927 no . .
H18A H19C 3.5293 no . .
H18A H50A 2.8035 no . .
H18A H50B 2.9617 no . .
H18A H50C 3.0574 no . .
H18B H19A 2.5362 no . .
H18B H19B 3.5944 no . .
H18B H19C 2.9503 no . .
H18C H19A 2.9538 no . .
H18C H19B 3.5318 no . .
H18C H19C 2.4263 no . .
H18C H50A 3.1827 no . .
H18C H50B 2.6397 no . .
H18C H50C 3.4889 no . .
H22 H23 2.3236 no . .
H22 H29 3.5975 no . .
H22 H30B 2.3457 no . .
H22 H30C 3.2418 no . .
H22 H31A 2.5119 no . .
H22 H31C 3.4391 no . .
H23 H24 2.3105 no . .
H24 H26 3.5991 no . .
H24 H27A 2.3024 no . .
H24 H27B 3.2578 no . .
H24 H28A 3.4862 no . .
H24 H28B 2.4968 no . .
H26 H27A 2.8616 no . .
H26 H27B 2.3487 no . .
H26 H27C 2.3633 no . .
H26 H28A 2.3391 no . .
H26 H28B 2.8554 no . .
H26 H28C 2.3580 no . .
H26 H45 2.8824 no . .
H26 H46A 2.4983 no . .
H26 H46C 3.3904 no . .
H26 H47C 3.4492 no . .
H27A H28B 2.5880 no . .
H27A H28C 2.9911 no . .
H27B H28C 3.5633 no . .
H27B H35 3.4654 no . .
H27B H45 3.4216 no . .
H27C H28A 3.5668 no . .
H27C H28B 2.9997 no . .
H27C H28C 2.4772 no . .
H27C H45 2.7072 no . .
H27C H46A 3.5912 no . .
H27C H47A 3.1567 no . .
H27C H47C 2.6152 no . .
H28A H46A 3.0036 no . .
H28C H45 3.5209 no . .
H28C H46A 2.6052 no . .
H28C H47C 2.2848 no . .
H29 H30A 2.3107 no . .
H29 H30B 2.8311 no . .
H29 H30C 2.3255 no . .
H29 H31A 2.8317 no . .
H29 H31B 2.3117 no . .
H29 H31C 2.3260 no . .
H30A H31A 2.9325 no . .
H30A H31B 2.4303 no . .
H30A H31C 3.5183 no . .
H30B H31A 2.4838 no . .
H30B H31B 2.9317 no . .
H30B H31C 3.5488 no . .
H30C H31A 3.5490 no . .
H30C H31B 3.5185 no . .
H31A H62A 3.4129 no . .
H31A H62C 2.8623 no . .
H31B H62A 3.0949 no . .
H31B H62C 3.3385 no . .
H31C H62A 2.5871 no . .
H31C H62C 2.5690 no . .
H35 H36 2.3450 no . .
H36 H37 2.3592 no . .
H37 H60 3.2069 no . .
H41 H42 2.3267 no . .
H41 H48 3.5635 no . .
H41 H49A 2.1149 no . .
H41 H49B 2.8998 no . .
H41 H49C 3.5510 no . .
H41 H50B 2.8223 no . .
H42 H43 2.3176 no . .
H43 H45 3.5996 no . .
H43 H46B 2.2538 no . .
H43 H46C 3.0875 no . .
H43 H47A 3.5885 no . .
H43 H47B 2.6003 no . .
H45 H46A 2.3429 no . .
H45 H46B 2.8645 no . .
H45 H46C 2.3784 no . .
H45 H47A 2.3444 no . .
H45 H47B 2.8592 no . .
H45 H47C 2.3625 no . .
H46A H47B 3.0554 no . .
H46A H47C 2.5296 no . .
H46B H47B 2.5565 no . .
H46B H47C 2.9511 no . .
H46C H47C 3.5912 no . .
H48 H49A 2.8671 no . .
H48 H49B 2.3654 no . .
H48 H49C 2.3615 no . .
H48 H50A 2.3416 no . .
H48 H50B 2.8564 no . .
H48 H50C 2.3599 no . .
H49A H50A 3.5975 no . .
H49A H50B 2.5397 no . .
H49A H50C 2.9392 no . .
H49B H50B 3.5978 no . .
H49B H50C 3.5397 no . .
H49C H50A 3.5476 no . .
H49C H50B 2.9836 no . .
H49C H50C 2.4454 no . .
H53 H54 2.3208 no . .
H53 H61A 2.6371 no . .
H53 H62A 3.1244 no . .
H53 H62B 2.2150 no . .
H54 H55 2.3177 no . .
H55 H58A 2.6246 no . .
H55 H59A 2.3030 no . .
H55 H59C 3.1437 no . .
H57 H58A 2.8317 no . .
H57 H58B 2.3010 no . .
H57 H58C 2.3351 no . .
H57 H59A 2.8333 no . .
H57 H59B 2.3072 no . .
H57 H59C 2.3322 no . .
H58A H59A 2.5493 no . .
H58A H59B 3.0180 no . .
H58A H59C 3.5952 no . .
H58B H59A 3.5835 no . .
H58B H59B 3.5301 no . .
H58C H59A 2.9051 no . .
H58C H59B 2.4400 no . .
H58C H59C 3.5241 no . .
H60 H61A 2.8575 no . .
H60 H61B 2.3442 no . .
H60 H61C 2.3586 no . .
H60 H62A 2.3534 no . .
H60 H62B 2.8624 no . .
H60 H62C 2.3612 no . .
H61A H62B 2.5609 no . .
H61A H62C 2.9815 no . .
H61B H62C 3.5526 no . .
H61C H62A 3.5494 no . .
H61C H62B 2.9683 no . .
H61C H62C 2.4559 no . .
H63A H64A 2.2473 no . .
H63A H64B 2.7556 no . .
H63A H64C 2.2231 no . .
H63B H64A 2.7556 no . .
H63B H64B 2.2406 no . .
H63B H64C 2.2299 no . .
H65A H66A 2.3138 no . .
H65A H66B 2.8094 no . .
H65A H66C 2.2932 no . .
H65B H66A 2.8095 no . .
H65B H66B 2.3033 no . .
H65B H66C 2.3034 no . .
H67A H68A 2.8216 no . .
H67A H68B 2.3261 no . .
H67A H68C 2.3079 no . .
H67B H68A 2.3222 no . .
H67B H68B 2.8218 no . .
H67B H68C 2.3116 no . .
Br1 H2A 2.4979 no . .
Br1 H4 2.9592 no . .
Br1 H5 2.5553 no . 1_655
Br1 H14 3.2231 no . .
Br1 H22 2.8601 no . 2_666
Br1 H31A 3.5975 no . 2_666
Br1 H37 2.9345 no . 1_655
Br1 H41 2.8409 no . 2_667
Br1 H49A 3.1800 no . 2_667
Br1 H57 3.2713 no . 1_655
Br2 H1 2.4041 no . .
Br2 H2 2.4271 no . .
Br2 H5A 3.1230 no . 2_667
Br2 H6 3.1542 no . 2_667
Br2 H36 2.8945 no . 2_567
Br2 H53 3.0478 no . 1_556
Br2 H62B 3.0225 no . 1_556
Br2 H64A 3.5020 no . .
Br2 H65B 3.5329 no . .
Br2 H66B 3.2786 no . .
S1 H49B 3.5815 no . 2_567
S1 H49C 3.3584 no . 2_567
S2 H61A 3.4958 no . 2_566
S2 H61C 3.4717 no . 2_566
S3 H19A 3.3932 no . 2_667
S3 H19C 3.3778 no . 2_667
S4 H30A 3.1060 no . 2_666
S4 H30C 3.5663 no . 2_666
O1 H3A 1.9262 no . 2_667
O1 H6 2.4398 no . 2_667
O1 H29 3.4674 no . 2_667
O1 H30C 3.4202 no . 2_667
O1 H62B 3.5906 no . 1_556
O2 H3 1.8426 no . .
O2 H10 2.8680 no . .
O2 H18B 2.9918 no . .
O2 H35 3.2161 no . 2_567
O2 H67B 3.0579 no . .
O2 H68A 3.4933 no . .
O3 H2 3.2461 no . .
O3 H6A 1.9079 no . 2_567
O3 H18A 3.2174 no . .
O3 H18B 3.2339 no . .
O3 H35 2.5476 no . 2_567
O3 H48 3.0170 no . 2_567
O3 H65A 3.3772 no . .
N1 H30A 3.1251 no . 2_666
N1 H30B 3.5167 no . 2_666
N3 H1 3.3823 no . 2_667
N3 H63B 3.4131 no . 2_667
N4 H49A 3.4176 no . 2_567
N4 H49C 2.6767 no . 2_567
N5 H49A 3.4716 no . 2_567
N6 H3 3.2603 no . 2_567
N6 H68B 3.3530 no . 2_567
C1 H19C 3.5939 no . 2_667
C1 H30B 3.4505 no . 2_666
C3 H19C 3.5126 no . 2_667
C3 H30A 3.5798 no . 2_666
C3 H30B 3.3320 no . 2_666
C4 H18C 3.2579 no . 2_667
C4 H19C 3.3897 no . 2_667
C5 H36 2.9370 no . 1_655
C6 H1 3.2440 no . 2_667
C6 H31B 3.4930 no . 2_666
C7 H30A 3.5082 no . 2_666
C7 H31B 3.3766 no . 2_666
C8 H42 3.3471 no . 2_667
C9 H42 3.4373 no . 2_667
C9 H67B 3.3809 no . .
C10 H42 3.3871 no . 2_667
C10 H43 3.4463 no . 2_667
C10 H66A 3.3437 no . .
C10 H67B 2.8145 no . .
C11 H42 3.2769 no . 2_667
C11 H43 3.4625 no . 2_667
C11 H46B 3.5574 no . 1_565
C11 H47B 3.1770 no . 1_565
C11 H65A 3.4832 no . .
C11 H66A 3.4755 no . .
C11 H66C 3.4944 no . 2_677
C11 H67B 3.0397 no . .
C12 H42 3.2060 no . 2_667
C12 H46B 3.3363 no . 1_565
C12 H47B 3.2991 no . 1_565
C12 H66C 3.1182 no . 2_677
C13 H42 3.2458 no . 2_667
C14 H22 3.5936 no . 2_666
C14 H30B 3.2584 no . 2_666
C15 H22 3.5075 no . 2_666
C15 H59C 3.3836 no . 1_655
C15 H64B 3.2798 no . 2_677
C15 H66B 3.4890 no . 2_677
C15 H66C 3.4821 no . 2_677
C16 H28C 3.3491 no . 1_565
C16 H30B 3.3330 no . 2_666
C16 H30C 3.3240 no . 2_666
C17 H19C 3.2030 no . 2_667
C18 H4 3.5026 no . 2_667
C18 H19C 3.4600 no . 2_667
C18 H67B 3.5712 no . .
C19 H17 3.2757 no . 2_667
C19 H18C 3.4447 no . 2_667
C20 H61B 3.5361 no . 2_566
C20 H63B 3.1885 no . 2_667
C21 H61B 3.3379 no . 2_566
C21 H63B 3.2159 no . 2_667
C22 H14 3.5764 no . 2_666
C22 H15C 3.2337 no . 2_666
C22 H61B 3.1079 no . 2_566
C23 H15C 3.3084 no . 2_666
C23 H59C 3.5881 no . 2_566
C23 H61B 3.1064 no . 2_566
C23 H64C 3.5738 no . 1_544
C24 H61A 3.3646 no . 2_566
C24 H61B 3.3021 no . 2_566
C24 H64C 3.2257 no . 1_544
C25 H61A 3.4528 no . 2_566
C25 H61B 3.5375 no . 2_566
C27 H61A 3.3198 no . 2_566
C28 H16A 2.9959 no . 1_545
C28 H58A 3.5694 no . 1_545
C28 H64C 3.4225 no . 1_544
C29 H31B 3.2264 no . 2_666
C30 H14 3.3114 no . 2_666
C30 H16C 3.2591 no . 2_666
C30 H63B 3.5004 no . 2_667
C31 H29 3.3006 no . 2_666
C31 H31B 3.5374 no . 2_666
C32 H49C 3.5231 no . 2_567
C33 H49A 3.3797 no . 2_567
C33 H49C 3.5499 no . 2_567
C34 H49C 3.0477 no . 2_567
C34 H50C 3.5302 no . 2_567
C35 H3 3.3180 no . 2_567
C36 H5A 2.9548 no . 1_455
C37 H49A 3.5240 no . 2_567
C37 H61C 3.3006 no . 2_566
C37 H62C 3.3743 no . 2_566
C38 H49A 3.0931 no . 2_567
C38 H49C 3.0354 no . 2_567
C38 H61C 3.5938 no . 2_566
C39 H19B 3.4625 no . 2_667
C39 H68B 2.8648 no . 2_567
C40 H19B 3.1763 no . 2_667
C40 H67A 3.3229 no . 2_567
C40 H68B 3.0667 no . 2_567
C41 H19B 2.9724 no . 2_667
C41 H59B 3.4039 no . 2_567
C41 H68B 3.4487 no . 2_567
C42 H19B 3.0877 no . 2_667
C42 H59B 3.4086 no . 2_567
C42 H66C 3.0230 no . 1_545
C43 H19A 3.3531 no . 2_667
C43 H19B 3.4018 no . 2_667
C43 H66C 3.4585 no . 1_545
C43 H68B 3.4911 no . 2_567
C44 H19A 3.4826 no . 2_667
C44 H68B 3.1068 no . 2_567
C46 H12 3.1947 no . 1_545
C46 H66A 3.2097 no . 2_667
C47 H12 3.4563 no . 1_545
C47 H68B 3.5102 no . 2_567
C47 H68C 3.0497 no . 1_545
C48 H50C 3.1732 no . 2_567
C48 H67A 3.0815 no . 2_567
C49 H57 3.2626 no . 2_567
C49 H67A 2.8993 no . 2_567
C50 H19B 3.3975 no . 2_667
C50 H48 3.1847 no . 2_567
C50 H50C 3.3842 no . 2_567
C51 H23 3.2433 no . 2_566
C52 H23 3.5726 no . 2_566
C53 H24 3.3552 no . 2_566
C53 H63A 3.1121 no . 1_554
C54 H24 3.2976 no . 2_566
C54 H54 3.2739 no . 2_576
C54 H63A 3.2487 no . 1_554
C54 H64A 3.5589 no . 1_554
C55 H23 3.2830 no . 2_566
C55 H28B 3.4903 no . 1_565
C55 H54 3.5198 no . 2_576
C56 H23 3.0928 no . 2_566
C57 H49B 3.5949 no . 2_567
C58 H49B 3.2716 no . 2_567
C58 H68C 3.2214 no . .
C59 H15A 3.3176 no . 1_455
C59 H23 3.4709 no . 2_566
C59 H65B 3.1166 no . 2_577
C60 H61C 3.2345 no . 2_566
C61 H27B 3.5397 no . 2_566
C61 H60 3.4027 no . 2_566
C61 H61C 3.4976 no . 2_566
C61 H62C 3.5720 no . 2_566
C62 H61C 3.5949 no . 2_566
C63 H3A 2.9840 no . 2_667
C63 H16C 3.5891 no . 1_556
C63 H30C 3.1049 no . 2_667
C64 H15C 3.3057 no . 2_677
C64 H54 3.5681 no . 1_556
C65 H3 2.7496 no . .
C65 H10 3.2871 no . .
C65 H11 3.5544 no . .
C65 H59B 3.3559 no . 2_577
C65 H67B 3.4305 no . .
C65 H68A 3.1918 no . .
C66 H10 3.3746 no . .
C66 H11 3.5266 no . .
C66 H12 3.2965 no . 2_677
C66 H15A 3.5407 no . 2_677
C66 H15B 3.4134 no . 2_677
C66 H42 3.2664 no . 1_565
C66 H46B 3.1737 no . 2_667
C66 H59B 3.5641 no . 2_577
C67 H6A 2.9502 no . 2_567
C67 H18A 3.3887 no . .
C67 H48 3.3077 no . 2_567
C67 H49B 3.0878 no . 2_567
C67 H58C 3.4863 no . .
C67 H65A 3.2686 no . .
C68 H6A 3.4202 no . 2_567
C68 H47A 3.3897 no . 1_565
C68 H47A 3.3139 no . 2_567
C68 H47B 3.3530 no . 1_565
C68 H58C 3.0815 no . .
C68 H65A 3.2489 no . .
C68 H68A 3.2891 no . 2_577
H1 Br2 2.4041 no . .
H1 N3 3.3823 no . 2_667
H1 C6 3.2440 no . 2_667
H1 H3A 2.5056 no . 2_667
H1 H6 2.3204 no . 2_667
H1 H53 3.2700 no . 1_556
H1 H62B 3.1161 no . 1_556
H2 Br2 2.4271 no . .
H2 O3 3.2461 no . .
H2 H3 2.4416 no . .
H2 H5A 2.9913 no . 2_667
H2 H10 3.2996 no . .
H2 H18B 3.1712 no . .
H2 H35 3.1674 no . 2_567
H2 H36 3.4473 no . 2_567
H2A Br1 2.4979 no . .
H2A H30B 3.5819 no . 2_666
H3 O2 1.8426 no . .
H3 N6 3.2603 no . 2_567
H3 C35 3.3180 no . 2_567
H3 C65 2.7496 no . .
H3 H2 2.4416 no . .
H3 H6A 2.3902 no . 2_567
H3 H10 3.5427 no . .
H3 H18A 3.4528 no . .
H3 H18B 3.0596 no . .
H3 H35 2.4126 no . 2_567
H3 H65A 2.7518 no . .
H3 H65B 3.0385 no . .
H3A O1 1.9262 no . 2_667
H3A C63 2.9840 no . 2_667
H3A H1 2.5056 no . 2_667
H3A H63B 2.9265 no . 2_667
H4 Br1 2.9592 no . .
H4 C18 3.5026 no . 2_667
H4 H18B 3.4770 no . 2_667
H4 H18C 2.6946 no . 2_667
H4 H19C 3.3559 no . 2_667
H4 H36 3.5896 no . 1_655
H4 H50B 3.5279 no . 2_667
H5 Br1 2.5553 no . 1_455
H5 H23 3.5700 no . 2_566
H5 H49A 3.2051 no . 2_567
H5A Br2 3.1230 no . 2_667
H5A C36 2.9548 no . 1_655
H5A H2 2.9913 no . 2_667
H5A H18B 3.2385 no . 2_667
H5A H18C 3.5747 no . 2_667
H5A H36 2.1506 no . 1_655
H6 Br2 3.1542 no . 2_667
H6 O1 2.4398 no . 2_667
H6 H1 2.3204 no . 2_667
H6A O3 1.9079 no . 2_567
H6A C67 2.9502 no . 2_567
H6A C68 3.4202 no . 2_567
H6A H3 2.3902 no . 2_567
H6A H50C 3.4997 no . 2_567
H6A H67A 3.1234 no . 2_567
H6A H68B 3.0256 no . 2_567
H10 O2 2.8680 no . .
H10 C65 3.2871 no . .
H10 C66 3.3746 no . .
H10 H2 3.2996 no . .
H10 H3 3.5427 no . .
H10 H43 3.4162 no . 2_667
H10 H65A 3.1314 no . .
H10 H66A 2.6431 no . .
H10 H67B 2.8495 no . .
H11 C65 3.5544 no . .
H11 C66 3.5266 no . .
H11 H43 2.7639 no . 1_565
H11 H43 3.4422 no . 2_667
H11 H46B 3.0410 no . 1_565
H11 H47B 2.7431 no . 1_565
H11 H65A 2.8978 no . .
H11 H66A 2.9225 no . .
H11 H66A 3.4243 no . 2_677
H11 H66C 3.5560 no . 2_677
H11 H67B 3.2224 no . .
H12 C46 3.1947 no . 1_565
H12 C47 3.4563 no . 1_565
H12 C66 3.2965 no . 2_677
H12 H28C 3.5570 no . 1_565
H12 H46A 2.9999 no . 1_565
H12 H46B 2.5773 no . 1_565
H12 H47B 2.9626 no . 1_565
H12 H47C 3.2044 no . 1_565
H12 H66A 3.1403 no . 2_677
H12 H66B 3.2903 no . 2_677
H12 H66C 2.9146 no . 2_677
H14 Br1 3.2231 no . .
H14 C22 3.5764 no . 2_666
H14 C30 3.3114 no . 2_666
H14 H22 2.8529 no . 2_666
H14 H30B 2.4495 no . 2_666
H14 H30C 3.3776 no . 2_666
H15A C59 3.3176 no . 1_655
H15A C66 3.5407 no . 2_677
H15A H22 3.4406 no . 2_666
H15A H23 3.4309 no . 2_666
H15A H42 3.2795 no . 2_667
H15A H59B 3.3184 no . 1_655
H15A H59C 2.5148 no . 1_655
H15A H66B 3.1998 no . 2_677
H15A H66C 2.9676 no . 2_677
H15B C66 3.4134 no . 2_677
H15B H28A 3.1386 no . 1_565
H15B H28C 3.4793 no . 1_565
H15B H46A 3.4386 no . 1_565
H15B H64B 3.0777 no . 2_677
H15B H66B 2.8802 no . 2_677
H15B H66C 3.1319 no . 2_677
H15C C22 3.2337 no . 2_666
H15C C23 3.3084 no . 2_666
H15C C64 3.3057 no . 2_677
H15C H22 3.0338 no . 2_666
H15C H23 3.1589 no . 2_666
H15C H28A 3.5669 no . 1_565
H15C H59C 3.4786 no . 1_655
H15C H64A 3.2779 no . 2_677
H15C H64B 2.6327 no . 2_677
H15C H64C 3.5418 no . 2_677
H16A C28 2.9959 no . 1_565
H16A H28A 3.0161 no . 1_565
H16A H28B 3.0484 no . 1_565
H16A H28C 2.4496 no . 1_565
H16A H47C 3.3687 no . 1_565
H16B H30B 3.2362 no . 2_666
H16B H30C 3.2789 no . 2_666
H16C C30 3.2591 no . 2_666
H16C C63 3.5891 no . 1_554
H16C H28A 3.4293 no . 1_565
H16C H28B 3.3974 no . 1_565
H16C H28C 3.4882 no . 1_565
H16C H30B 3.0027 no . 2_666
H16C H30C 2.6373 no . 2_666
H16C H63A 3.1896 no . 1_554
H16C H63B 3.0649 no . 1_554
H17 C19 3.2757 no . 2_667
H17 H17 3.3914 no . 2_667
H17 H18C 3.1327 no . 2_667
H17 H19C 2.3897 no . 2_667
H18A O3 3.2174 no . .
H18A C67 3.3887 no . .
H18A H3 3.4528 no . .
H18A H19C 3.5791 no . 2_667
H18A H67A 3.2221 no . .
H18A H67B 3.1256 no . .
H18B O2 2.9918 no . .
H18B O3 3.2339 no . .
H18B H2 3.1712 no . .
H18B H3 3.0596 no . .
H18B H4 3.4770 no . 2_667
H18B H5A 3.2385 no . 2_667
H18B H67B 3.2320 no . .
H18C C4 3.2579 no . 2_667
H18C C19 3.4447 no . 2_667
H18C H4 2.6946 no . 2_667
H18C H5A 3.5747 no . 2_667
H18C H17 3.1327 no . 2_667
H18C H19B 3.1579 no . 2_667
H18C H19C 3.0409 no . 2_667
H19A S3 3.3932 no . 2_667
H19A C43 3.3531 no . 2_667
H19A C44 3.4826 no . 2_667
H19A H43 3.5939 no . 2_667
H19A H46C 2.8950 no . 2_667
H19B C39 3.4625 no . 2_667
H19B C40 3.1763 no . 2_667
H19B C41 2.9724 no . 2_667
H19B C42 3.0877 no . 2_667
H19B C43 3.4018 no . 2_667
H19B C50 3.3975 no . 2_667
H19B H18C 3.1579 no . 2_667
H19B H41 3.3231 no . 2_667
H19B H42 3.4849 no . 2_667
H19B H50A 3.1052 no . 2_667
H19B H50B 2.9224 no . 2_667
H19C S3 3.3778 no . 2_667
H19C C1 3.5939 no . 2_667
H19C C3 3.5126 no . 2_667
H19C C4 3.3897 no . 2_667
H19C C17 3.2030 no . 2_667
H19C C18 3.4600 no . 2_667
H19C H4 3.3559 no . 2_667
H19C H17 2.3897 no . 2_667
H19C H18A 3.5791 no . 2_667
H19C H18C 3.0409 no . 2_667
H19C H19C 3.3179 no . 2_667
H19C H50A 3.5296 no . 2_667
H22 Br1 2.8601 no . 2_666
H22 C14 3.5936 no . 2_666
H22 C15 3.5075 no . 2_666
H22 H14 2.8529 no . 2_666
H22 H15A 3.4406 no . 2_666
H22 H15C 3.0338 no . 2_666
H22 H61B 3.4937 no . 2_566
H23 C51 3.2433 no . 2_566
H23 C52 3.5726 no . 2_566
H23 C55 3.2830 no . 2_566
H23 C56 3.0928 no . 2_566
H23 C59 3.4709 no . 2_566
H23 H5 3.5700 no . 2_566
H23 H15A 3.4309 no . 2_666
H23 H15C 3.1589 no . 2_666
H23 H59C 2.6796 no . 2_566
H23 H61B 3.5057 no . 2_566
H23 H64A 3.5178 no . 1_544
H24 C53 3.3552 no . 2_566
H24 C54 3.2976 no . 2_566
H24 H53 3.5183 no . 2_566
H24 H54 3.0446 no . 1_545
H24 H54 3.4291 no . 2_566
H24 H55 3.4158 no . 1_545
H24 H61A 3.5340 no . 2_566
H24 H64C 3.1062 no . 1_544
H27A H53 3.2259 no . 2_566
H27A H55 2.8538 no . 1_545
H27A H61A 3.2590 no . 2_566
H27B C61 3.5397 no . 2_566
H27B H61A 2.6110 no . 2_566
H27C H58A 3.4272 no . 1_545
H28A H15B 3.1386 no . 1_545
H28A H15C 3.5669 no . 1_545
H28A H16A 3.0161 no . 1_545
H28A H16C 3.4293 no . 1_545
H28A H64B 2.7650 no . 2_667
H28A H64C 3.1984 no . 1_544
H28B C55 3.4903 no . 1_545
H28B H16A 3.0484 no . 1_545
H28B H16C 3.3974 no . 1_545
H28B H55 3.0709 no . 1_545
H28B H58A 3.3063 no . 1_545
H28B H64C 2.7886 no . 1_544
H28C C16 3.3491 no . 1_545
H28C H12 3.5570 no . 1_545
H28C H15B 3.4793 no . 1_545
H28C H16A 2.4496 no . 1_545
H28C H16C 3.4882 no . 1_545
H28C H58A 2.9490 no . 1_545
H29 O1 3.4674 no . 2_667
H29 C31 3.3006 no . 2_666
H29 H29 3.5590 no . 2_666
H29 H30A 3.5294 no . 2_666
H29 H31B 2.4035 no . 2_666
H29 H31C 3.5405 no . 2_666
H30A S4 3.1060 no . 2_666
H30A N1 3.1251 no . 2_666
H30A C3 3.5798 no . 2_666
H30A C7 3.5082 no . 2_666
H30A H29 3.5294 no . 2_666
H30A H31B 3.2162 no . 2_666
H30A H31C 3.2706 no . 2_666
H30A H62A 3.3853 no . 2_666
H30B N1 3.5167 no . 2_666
H30B C1 3.4505 no . 2_666
H30B C3 3.3320 no . 2_666
H30B C14 3.2584 no . 2_666
H30B C16 3.3330 no . 2_666
H30B H2A 3.5819 no . 2_666
H30B H14 2.4495 no . 2_666
H30B H16B 3.2362 no . 2_666
H30B H16C 3.0027 no . 2_666
H30C S4 3.5663 no . 2_666
H30C O1 3.4202 no . 2_667
H30C C16 3.3240 no . 2_666
H30C C63 3.1049 no . 2_667
H30C H14 3.3776 no . 2_666
H30C H16B 3.2789 no . 2_666
H30C H16C 2.6373 no . 2_666
H30C H62A 3.4269 no . 2_666
H30C H63A 2.8340 no . 2_667
H30C H63B 2.6724 no . 2_667
H31A Br1 3.5975 no . 2_666
H31A H37 3.4240 no . 2_566
H31A H61B 3.5190 no . 2_566
H31B C6 3.4930 no . 2_666
H31B C7 3.3766 no . 2_666
H31B C29 3.2264 no . 2_666
H31B C31 3.5374 no . 2_666
H31B H29 2.4035 no . 2_666
H31B H30A 3.2162 no . 2_666
H31B H31B 3.0943 no . 2_666
H31C H29 3.5405 no . 2_666
H31C H30A 3.2706 no . 2_666
H31C H61B 3.1348 no . 2_566
H35 O2 3.2161 no . 2_567
H35 O3 2.5476 no . 2_567
H35 H2 3.1674 no . 2_567
H35 H3 2.4126 no . 2_567
H36 Br2 2.8945 no . 2_567
H36 C5 2.9370 no . 1_455
H36 H2 3.4473 no . 2_567
H36 H4 3.5896 no . 1_455
H36 H5A 2.1506 no . 1_455
H36 H62B 3.0943 no . 2_566
H36 H62C 3.4156 no . 2_566
H37 Br1 2.9345 no . 1_455
H37 H31A 3.4240 no . 2_566
H37 H61C 3.2297 no . 2_566
H37 H62C 2.8102 no . 2_566
H41 Br1 2.8409 no . 2_667
H41 H19B 3.3231 no . 2_667
H41 H57 3.0279 no . 2_567
H41 H59B 3.1203 no . 2_567
H42 C8 3.3471 no . 2_667
H42 C9 3.4373 no . 2_667
H42 C10 3.3871 no . 2_667
H42 C11 3.2769 no . 2_667
H42 C12 3.2060 no . 2_667
H42 C13 3.2458 no . 2_667
H42 C66 3.2664 no . 1_545
H42 H15A 3.2795 no . 2_667
H42 H19B 3.4849 no . 2_667
H42 H59B 3.1414 no . 2_567
H42 H66C 2.3120 no . 1_545
H43 C10 3.4463 no . 2_667
H43 C11 3.4625 no . 2_667
H43 H10 3.4162 no . 2_667
H43 H11 2.7639 no . 1_545
H43 H11 3.4422 no . 2_667
H43 H19A 3.5939 no . 2_667
H43 H65A 3.2856 no . 1_545
H43 H66A 3.5012 no . 2_667
H43 H66C 3.1702 no . 1_545
H46A H12 2.9999 no . 1_545
H46A H15B 3.4386 no . 1_545
H46A H66A 3.5187 no . 2_667
H46A H66B 3.5439 no . 2_667
H46B C11 3.5574 no . 1_545
H46B C12 3.3363 no . 1_545
H46B C66 3.1737 no . 2_667
H46B H11 3.0410 no . 1_545
H46B H12 2.5773 no . 1_545
H46B H66A 2.4411 no . 2_667
H46B H66B 3.1565 no . 2_667
H46B H66C 3.5207 no . 2_667
H46C H19A 2.8950 no . 2_667
H46C H66A 3.2637 no . 2_667
H47A C68 3.3897 no . 1_545
H47A C68 3.3139 no . 2_567
H47A H68A 3.2303 no . 1_545
H47A H68A 2.9585 no . 2_567
H47A H68B 2.7872 no . 2_567
H47A H68C 2.6802 no . 1_545
H47B C11 3.1770 no . 1_545
H47B C12 3.2991 no . 1_545
H47B C68 3.3530 no . 1_545
H47B H11 2.7431 no . 1_545
H47B H12 2.9626 no . 1_545
H47B H65A 3.4325 no . 1_545
H47B H67B 3.4664 no . 1_545
H47B H68A 3.1440 no . 1_545
H47B H68C 2.7652 no . 1_545
H47C H12 3.2044 no . 1_545
H47C H16A 3.3687 no . 1_545
H47C H58A 2.9406 no . 1_545
H47C H58C 3.4547 no . 1_545
H47C H68C 3.2183 no . 1_545
H48 O3 3.0170 no . 2_567
H48 C50 3.1847 no . 2_567
H48 C67 3.3077 no . 2_567
H48 H50A 3.2765 no . 2_567
H48 H50C 2.3453 no . 2_567
H48 H67A 2.7123 no . 2_567
H49A Br1 3.1800 no . 2_667
H49A N4 3.4176 no . 2_567
H49A N5 3.4716 no . 2_567
H49A C33 3.3797 no . 2_567
H49A C37 3.5240 no . 2_567
H49A C38 3.0931 no . 2_567
H49A H5 3.2051 no . 2_567
H49A H57 2.7029 no . 2_567
H49B S1 3.5815 no . 2_567
H49B C57 3.5949 no . 2_567
H49B C58 3.2716 no . 2_567
H49B C67 3.0878 no . 2_567
H49B H57 2.9368 no . 2_567
H49B H58B 3.0307 no . 2_567
H49B H58C 2.8524 no . 2_567
H49B H67A 2.1243 no . 2_567
H49B H68B 3.5111 no . 2_567
H49C S1 3.3584 no . 2_567
H49C N4 2.6767 no . 2_567
H49C C32 3.5231 no . 2_567
H49C C33 3.5499 no . 2_567
H49C C34 3.0477 no . 2_567
H49C C38 3.0354 no . 2_567
H49C H50A 3.2431 no . 2_567
H49C H50C 3.4605 no . 2_567
H49C H67A 3.3166 no . 2_567
H50A H19B 3.1052 no . 2_667
H50A H19C 3.5296 no . 2_667
H50A H48 3.2765 no . 2_567
H50A H49C 3.2431 no . 2_567
H50A H50C 3.4176 no . 2_567
H50B H4 3.5279 no . 2_667
H50B H19B 2.9224 no . 2_667
H50C C34 3.5302 no . 2_567
H50C C48 3.1732 no . 2_567
H50C C50 3.3842 no . 2_567
H50C H6A 3.4997 no . 2_567
H50C H48 2.3453 no . 2_567
H50C H49C 3.4605 no . 2_567
H50C H50A 3.4176 no . 2_567
H50C H50C 3.0153 no . 2_567
H53 Br2 3.0478 no . 1_554
H53 H1 3.2700 no . 1_554
H53 H24 3.5183 no . 2_566
H53 H27A 3.2259 no . 2_566
H53 H63A 3.0747 no . 1_554
H53 H64A 3.4581 no . 1_554
H54 C54 3.2739 no . 2_576
H54 C55 3.5198 no . 2_576
H54 C64 3.5681 no . 1_554
H54 H24 3.0446 no . 1_565
H54 H24 3.4291 no . 2_566
H54 H54 2.7638 no . 2_576
H54 H55 3.2190 no . 2_576
H54 H63A 3.3021 no . 1_554
H54 H64A 3.0001 no . 1_554
H54 H64C 3.4171 no . 1_554
H55 H24 3.4158 no . 1_565
H55 H27A 2.8538 no . 1_565
H55 H28B 3.0709 no . 1_565
H55 H54 3.2190 no . 2_576
H57 Br1 3.2713 no . 1_455
H57 C49 3.2626 no . 2_567
H57 H41 3.0279 no . 2_567
H57 H49A 2.7029 no . 2_567
H57 H49B 2.9368 no . 2_567
H58A C28 3.5694 no . 1_565
H58A H27C 3.4272 no . 1_565
H58A H28B 3.3063 no . 1_565
H58A H28C 2.9490 no . 1_565
H58A H47C 2.9406 no . 1_565
H58A H68C 3.4494 no . .
H58B H49B 3.0307 no . 2_567
H58B H68C 3.5907 no . .
H58C C67 3.4863 no . .
H58C C68 3.0815 no . .
H58C H47C 3.4547 no . 1_565
H58C H49B 2.8524 no . 2_567
H58C H67A 3.0296 no . .
H58C H68B 3.2329 no . .
H58C H68C 2.3176 no . .
H59A H65B 2.8471 no . 2_577
H59B C41 3.4039 no . 2_567
H59B C42 3.4086 no . 2_567
H59B C65 3.3559 no . 2_577
H59B C66 3.5641 no . 2_577
H59B H15A 3.3184 no . 1_455
H59B H41 3.1203 no . 2_567
H59B H42 3.1414 no . 2_567
H59B H65B 2.5527 no . 2_577
H59B H66C 3.1188 no . 2_577
H59C C15 3.3836 no . 1_455
H59C C23 3.5881 no . 2_566
H59C H15A 2.5148 no . 1_455
H59C H15C 3.4786 no . 1_455
H59C H23 2.6796 no . 2_566
H59C H65B 3.5719 no . 2_577
H60 C61 3.4027 no . 2_566
H60 H61C 2.4801 no . 2_566
H60 H62C 3.5806 no . 2_566
H61A S2 3.4958 no . 2_566
H61A C24 3.3646 no . 2_566
H61A C25 3.4528 no . 2_566
H61A C27 3.3198 no . 2_566
H61A H24 3.5340 no . 2_566
H61A H27A 3.2590 no . 2_566
H61A H27B 2.6110 no . 2_566
H61B C20 3.5361 no . 2_566
H61B C21 3.3379 no . 2_566
H61B C22 3.1079 no . 2_566
H61B C23 3.1064 no . 2_566
H61B C24 3.3021 no . 2_566
H61B C25 3.5375 no . 2_566
H61B H22 3.4937 no . 2_566
H61B H23 3.5057 no . 2_566
H61B H31A 3.5190 no . 2_566
H61B H31C 3.1348 no . 2_566
H61B H62C 3.2185 no . 2_566
H61C S2 3.4717 no . 2_566
H61C C37 3.3006 no . 2_566
H61C C38 3.5938 no . 2_566
H61C C60 3.2345 no . 2_566
H61C C61 3.4976 no . 2_566
H61C C62 3.5949 no . 2_566
H61C H37 3.2297 no . 2_566
H61C H60 2.4801 no . 2_566
H61C H61C 3.0128 no . 2_566
H61C H62C 3.1189 no . 2_566
H62A H30A 3.3853 no . 2_666
H62A H30C 3.4269 no . 2_666
H62A H63A 3.4800 no . 1_554
H62B Br2 3.0225 no . 1_554
H62B O1 3.5906 no . 1_554
H62B H1 3.1161 no . 1_554
H62B H36 3.0943 no . 2_566
H62C C37 3.3743 no . 2_566
H62C C61 3.5720 no . 2_566
H62C H36 3.4156 no . 2_566
H62C H37 2.8102 no . 2_566
H62C H60 3.5806 no . 2_566
H62C H61B 3.2185 no . 2_566
H62C H61C 3.1189 no . 2_566
H63A C53 3.1121 no . 1_556
H63A C54 3.2487 no . 1_556
H63A H16C 3.1896 no . 1_556
H63A H30C 2.8340 no . 2_667
H63A H53 3.0747 no . 1_556
H63A H54 3.3021 no . 1_556
H63A H62A 3.4800 no . 1_556
H63B N3 3.4131 no . 2_667
H63B C20 3.1885 no . 2_667
H63B C21 3.2159 no . 2_667
H63B C30 3.5004 no . 2_667
H63B H3A 2.9265 no . 2_667
H63B H16C 3.0649 no . 1_556
H63B H30C 2.6724 no . 2_667
H64A Br2 3.5020 no . .
H64A C54 3.5589 no . 1_556
H64A H15C 3.2779 no . 2_677
H64A H23 3.5178 no . 1_566
H64A H53 3.4581 no . 1_556
H64A H54 3.0001 no . 1_556
H64B C15 3.2798 no . 2_677
H64B H15B 3.0777 no . 2_677
H64B H15C 2.6327 no . 2_677
H64B H28A 2.7650 no . 2_667
H64C C23 3.5738 no . 1_566
H64C C24 3.2257 no . 1_566
H64C C28 3.4225 no . 1_566
H64C H15C 3.5418 no . 2_677
H64C H24 3.1062 no . 1_566
H64C H28A 3.1984 no . 1_566
H64C H28B 2.7886 no . 1_566
H64C H54 3.4171 no . 1_556
H65A O3 3.3772 no . .
H65A C11 3.4832 no . .
H65A C67 3.2686 no . .
H65A C68 3.2489 no . .
H65A H3 2.7518 no . .
H65A H10 3.1314 no . .
H65A H11 2.8978 no . .
H65A H43 3.2856 no . 1_565
H65A H47B 3.4325 no . 1_565
H65A H67B 2.8410 no . .
H65A H68A 2.5079 no . .
H65B Br2 3.5329 no . .
H65B C59 3.1166 no . 2_577
H65B H3 3.0385 no . .
H65B H59A 2.8471 no . 2_577
H65B H59B 2.5527 no . 2_577
H65B H59C 3.5719 no . 2_577
H65B H68A 3.2439 no . .
H66A C10 3.3437 no . .
H66A C11 3.4755 no . .
H66A C46 3.2097 no . 2_667
H66A H10 2.6431 no . .
H66A H11 2.9225 no . .
H66A H11 3.4243 no . 2_677
H66A H12 3.1403 no . 2_677
H66A H43 3.5012 no . 2_667
H66A H46A 3.5187 no . 2_667
H66A H46B 2.4411 no . 2_667
H66A H46C 3.2637 no . 2_667
H66B Br2 3.2786 no . .
H66B C15 3.4890 no . 2_677
H66B H12 3.2903 no . 2_677
H66B H15A 3.1998 no . 2_677
H66B H15B 2.8802 no . 2_677
H66B H46A 3.5439 no . 2_667
H66B H46B 3.1565 no . 2_667
H66C C11 3.4944 no . 2_677
H66C C12 3.1182 no . 2_677
H66C C15 3.4821 no . 2_677
H66C C42 3.0230 no . 1_565
H66C C43 3.4585 no . 1_565
H66C H11 3.5560 no . 2_677
H66C H12 2.9146 no . 2_677
H66C H15A 2.9676 no . 2_677
H66C H15B 3.1319 no . 2_677
H66C H42 2.3120 no . 1_565
H66C H43 3.1702 no . 1_565
H66C H46B 3.5207 no . 2_667
H66C H59B 3.1188 no . 2_577
H67A C40 3.3229 no . 2_567
H67A C48 3.0815 no . 2_567
H67A C49 2.8993 no . 2_567
H67A H6A 3.1234 no . 2_567
H67A H18A 3.2221 no . .
H67A H48 2.7123 no . 2_567
H67A H49B 2.1243 no . 2_567
H67A H49C 3.3166 no . 2_567
H67A H58C 3.0296 no . .
H67B O2 3.0579 no . .
H67B C9 3.3809 no . .
H67B C10 2.8145 no . .
H67B C11 3.0397 no . .
H67B C18 3.5712 no . .
H67B C65 3.4305 no . .
H67B H10 2.8495 no . .
H67B H11 3.2224 no . .
H67B H18A 3.1256 no . .
H67B H18B 3.2320 no . .
H67B H47B 3.4664 no . 1_565
H67B H65A 2.8410 no . .
H68A O2 3.4933 no . .
H68A C65 3.1918 no . .
H68A C68 3.2891 no . 2_577
H68A H47A 3.2303 no . 1_565
H68A H47A 2.9585 no . 2_567
H68A H47B 3.1440 no . 1_565
H68A H65A 2.5079 no . .
H68A H65B 3.2439 no . .
H68A H68A 2.9144 no . 2_577
H68A H68B 3.1764 no . 2_577
H68A H68C 3.2297 no . 2_577
H68B N6 3.3530 no . 2_567
H68B C39 2.8648 no . 2_567
H68B C40 3.0667 no . 2_567
H68B C41 3.4487 no . 2_567
H68B C43 3.4911 no . 2_567
H68B C44 3.1068 no . 2_567
H68B C47 3.5102 no . 2_567
H68B H6A 3.0256 no . 2_567
H68B H47A 2.7872 no . 2_567
H68B H49B 3.5111 no . 2_567
H68B H58C 3.2329 no . .
H68B H68A 3.1764 no . 2_577
H68C C47 3.0497 no . 1_565
H68C C58 3.2214 no . .
H68C H47A 2.6802 no . 1_565
H68C H47B 2.7652 no . 1_565
H68C H47C 3.2183 no . 1_565
H68C H58A 3.4494 no . .
H68C H58B 3.5907 no . .
H68C H58C 2.3176 no . .
H68C H68A 3.2297 no . 2_577

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Br2 . . . 3.237(5) 0.840 2.404 171.2 no
O2 H2 Br2 . . . 3.183(4) 0.840 2.427 150.1 no
O3 H3 O2 . . . 2.659(6) 0.840 1.843 163.5 no
N2 H2A Br1 . . . 3.326(3) 0.880 2.498 157.0 no
N3 H3A O1 . . 2_667 2.764(5) 0.880 1.926 158.6 no
N6 H6A O3 . . 2_567 2.749(5) 0.880 1.908 159.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Fe(H2LDIP)2](2Br)'
_database_code_depnum_ccdc_archive 'CCDC 1028475'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Fe_car_0712

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C121 H127 Fe N5 S2'
_chemical_formula_moiety         'C121 H127 Fe N5 S2'
_chemical_formula_weight         1771.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.161(2)
_cell_length_b                   15.2047(16)
_cell_length_c                   20.041(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.4358(11)
_cell_angle_gamma                90.0000
_cell_volume                     5150.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12105
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892.00
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            40001
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11790
_reflns_number_gt                9817
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1556
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11790
_refine_ls_number_parameters     584
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0760P)²+1.7977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.26201(2) 0.2500 0.02277(10) Uani 1.0 2 d . . .
S1 S 0.21710(3) 0.27007(3) 0.34626(2) 0.03036(12) Uani 1.0 4 d . . .
N1 N 0.2500 0.39122(13) 0.2500 0.0230(4) Uani 1.0 2 d . . .
N2 N 0.22549(9) 0.42494(9) 0.41672(8) 0.0268(3) Uani 1.0 4 d . . .
N4 N 0.19005(9) 0.07877(9) 0.24860(8) 0.0275(3) Uani 1.0 4 d . . .
C1 C 0.23020(10) 0.38363(11) 0.36274(9) 0.0248(4) Uani 1.0 4 d . . .
C3 C 0.24378(10) 0.43643(11) 0.30585(9) 0.0245(4) Uani 1.0 4 d . . .
C4 C 0.24446(12) 0.52760(12) 0.30770(10) 0.0316(4) Uani 1.0 4 d . . .
C5 C 0.2500 0.57380(17) 0.2500 0.0370(7) Uani 1.0 2 d . . .
C6 C 0.19699(10) 0.38141(11) 0.46540(9) 0.0263(4) Uani 1.0 4 d . . .
C7 C 0.24741(11) 0.34111(12) 0.52808(10) 0.0294(4) Uani 1.0 4 d . . .
C8 C 0.21455(11) 0.30599(13) 0.57577(10) 0.0328(4) Uani 1.0 4 d . . .
C9 C 0.13408(12) 0.31059(14) 0.56265(10) 0.0340(4) Uani 1.0 4 d . . .
C10 C 0.08554(11) 0.35072(13) 0.49985(10) 0.0316(4) Uani 1.0 4 d . . .
C11 C 0.11495(11) 0.38609(12) 0.45038(9) 0.0285(4) Uani 1.0 4 d . . .
C12 C 0.06144(11) 0.43197(12) 0.38187(10) 0.0305(4) Uani 1.0 4 d . . .
C13 C 0.07911(11) 0.53003(13) 0.38283(11) 0.0349(5) Uani 1.0 4 d . . .
C14 C 0.07035(13) 0.57343(15) 0.31937(13) 0.0471(6) Uani 1.0 4 d . . .
C15 C 0.08704(15) 0.66270(17) 0.31978(17) 0.0603(8) Uani 1.0 4 d . . .
C16 C 0.11186(15) 0.70879(17) 0.38345(19) 0.0650(8) Uani 1.0 4 d . . .
C17 C 0.11971(14) 0.66694(16) 0.44643(17) 0.0576(7) Uani 1.0 4 d . . .
C18 C 0.10338(13) 0.57782(14) 0.44627(13) 0.0431(5) Uani 1.0 4 d . . .
C19 C -0.02580(11) 0.41300(13) 0.36529(10) 0.0327(4) Uani 1.0 4 d . . .
C20 C -0.07691(13) 0.47425(16) 0.37549(12) 0.0452(5) Uani 1.0 4 d . . .
C21 C -0.15521(14) 0.4526(2) 0.36219(15) 0.0583(7) Uani 1.0 4 d . . .
C22 C -0.18383(14) 0.37095(19) 0.33814(13) 0.0552(7) Uani 1.0 4 d . . .
C23 C -0.13380(15) 0.30949(18) 0.32700(14) 0.0559(7) Uani 1.0 4 d . . .
C24 C -0.05535(13) 0.33029(14) 0.34023(12) 0.0437(5) Uani 1.0 4 d . . .
C25 C 0.33626(11) 0.33746(12) 0.54472(10) 0.0297(4) Uani 1.0 4 d . . .
C26 C 0.37257(11) 0.25307(12) 0.58495(10) 0.0316(4) Uani 1.0 4 d . . .
C27 C 0.34876(13) 0.17265(13) 0.55007(12) 0.0400(5) Uani 1.0 4 d . . .
C28 C 0.37829(15) 0.09391(14) 0.58463(13) 0.0476(6) Uani 1.0 4 d . . .
C29 C 0.43203(15) 0.09345(15) 0.65406(14) 0.0490(6) Uani 1.0 4 d . . .
C30 C 0.45636(14) 0.17252(15) 0.68916(12) 0.0460(6) Uani 1.0 4 d . . .
C31 C 0.42687(13) 0.25178(14) 0.65466(11) 0.0384(5) Uani 1.0 4 d . . .
C32 C 0.37926(11) 0.42013(12) 0.58229(10) 0.0331(4) Uani 1.0 4 d . . .
C33 C 0.35813(13) 0.46448(15) 0.63311(12) 0.0456(6) Uani 1.0 4 d . . .
C34 C 0.40011(15) 0.53818(16) 0.66875(14) 0.0544(7) Uani 1.0 4 d . . .
C35 C 0.46391(17) 0.56769(16) 0.65371(14) 0.0582(7) Uani 1.0 4 d . . .
C36 C 0.48621(18) 0.52402(18) 0.60389(15) 0.0634(8) Uani 1.0 4 d . . .
C37 C 0.44363(15) 0.45098(15) 0.56827(13) 0.0482(6) Uani 1.0 4 d . . .
C38 C 0.09690(13) 0.27069(16) 0.61226(12) 0.0434(5) Uani 1.0 4 d . . .
C39 C 0.1496(2) 0.2722(3) 0.68946(15) 0.0958(14) Uani 1.0 4 d . . .
C40 C 0.0656(3) 0.17916(19) 0.58725(19) 0.0777(10) Uani 1.0 4 d . . .
C41 C 0.2500 0.13448(15) 0.2500 0.0247(5) Uani 1.0 2 d . . .
C42 C 0.21223(12) -0.00868(12) 0.24863(12) 0.0368(5) Uani 1.0 4 d . . .
C43 C 0.11192(11) 0.10479(11) 0.24452(10) 0.0286(4) Uani 1.0 4 d . . .
C44 C 0.05970(11) 0.13994(12) 0.18036(10) 0.0315(4) Uani 1.0 4 d . . .
C45 C -0.01657(12) 0.16108(14) 0.17667(11) 0.0387(5) Uani 1.0 4 d . . .
C46 C -0.03935(13) 0.14611(15) 0.23445(12) 0.0424(5) Uani 1.0 4 d . . .
C47 C 0.01333(12) 0.11152(14) 0.29710(11) 0.0390(5) Uani 1.0 4 d . . .
C48 C 0.09090(11) 0.09083(12) 0.30456(10) 0.0322(4) Uani 1.0 4 d . . .
C49 C 0.14728(13) 0.05441(14) 0.37522(11) 0.0393(5) Uani 1.0 4 d . . .
C50 C 0.14258(15) 0.10414(16) 0.44000(12) 0.0482(6) Uani 1.0 4 d . . .
C51 C 0.13063(17) -0.04346(16) 0.38209(15) 0.0562(7) Uani 1.0 4 d . . .
C52 C 0.07972(11) 0.15069(13) 0.11383(10) 0.0334(4) Uani 1.0 4 d . . .
C53 C 0.05724(14) 0.24132(15) 0.08002(13) 0.0469(6) Uani 1.0 4 d . . .
C54 C 0.03867(16) 0.07780(16) 0.06054(12) 0.0515(6) Uani 1.0 4 d . . .
C55 C 0.1828(12) 0.9220(7) 0.6058(7) 0.399(12) Uani 1.0 4 d . . .
C56 C 0.2284(7) 0.9777(8) 0.6751(10) 0.409(14) Uani 1.0 4 d . . .
C57 C 0.2500 0.9457(6) 0.7500 0.361(16) Uani 1.0 2 d . . .
C58 C 0.3682(3) 0.6635(3) 0.4452(3) 0.1136(18) Uani 1.0 4 d . . .
C59 C 0.3910(3) 0.7113(4) 0.4017(3) 0.1104(16) Uani 1.0 4 d . . .
C60 C 0.3765(3) 0.7964(4) 0.3955(3) 0.1038(13) Uani 1.0 4 d . . .
C61 C 0.3383(3) 0.8374(3) 0.4335(3) 0.0986(13) Uani 1.0 4 d . . .
C62 C 0.3132(2) 0.7901(5) 0.4804(3) 0.1151(16) Uani 1.0 4 d . . .
C63 C 0.3283(3) 0.6970(5) 0.4856(3) 0.129(3) Uani 1.0 4 d . . .
H4 H 0.2412 0.5580 0.3479 0.0379 Uiso 1.0 4 calc R . .
H5 H 0.2500 0.6363 0.2500 0.0444 Uiso 1.0 2 calc R . .
H8 H 0.2484 0.2782 0.6184 0.0394 Uiso 1.0 4 calc R . .
H10 H 0.0304 0.3542 0.4902 0.0380 Uiso 1.0 4 calc R . .
H12 H 0.0745 0.4061 0.3417 0.0365 Uiso 1.0 4 calc R . .
H14 H 0.0528 0.5419 0.2754 0.0565 Uiso 1.0 4 calc R . .
H15 H 0.0814 0.6919 0.2763 0.0724 Uiso 1.0 4 calc R . .
H16 H 0.1236 0.7697 0.3837 0.0779 Uiso 1.0 4 calc R . .
H17 H 0.1363 0.6990 0.4901 0.0691 Uiso 1.0 4 calc R . .
H18 H 0.1088 0.5492 0.4900 0.0517 Uiso 1.0 4 calc R . .
H20 H -0.0583 0.5317 0.3917 0.0542 Uiso 1.0 4 calc R . .
H21 H -0.1894 0.4952 0.3700 0.0699 Uiso 1.0 4 calc R . .
H22 H -0.2375 0.3567 0.3292 0.0663 Uiso 1.0 4 calc R . .
H23 H -0.1532 0.2525 0.3101 0.0671 Uiso 1.0 4 calc R . .
H24 H -0.0215 0.2875 0.3320 0.0525 Uiso 1.0 4 calc R . .
H25 H 0.3432 0.3346 0.4975 0.0356 Uiso 1.0 4 calc R . .
H27 H 0.3119 0.1718 0.5021 0.0480 Uiso 1.0 4 calc R . .
H28 H 0.3612 0.0398 0.5601 0.0571 Uiso 1.0 4 calc R . .
H29 H 0.4521 0.0395 0.6775 0.0588 Uiso 1.0 4 calc R . .
H30 H 0.4934 0.1729 0.7371 0.0552 Uiso 1.0 4 calc R . .
H31 H 0.4443 0.3057 0.6794 0.0461 Uiso 1.0 4 calc R . .
H33 H 0.3142 0.4443 0.6439 0.0548 Uiso 1.0 4 calc R . .
H34 H 0.3846 0.5678 0.7033 0.0653 Uiso 1.0 4 calc R . .
H35 H 0.4925 0.6180 0.6776 0.0698 Uiso 1.0 4 calc R . .
H36 H 0.5307 0.5438 0.5938 0.0760 Uiso 1.0 4 calc R . .
H37 H 0.4592 0.4218 0.5336 0.0579 Uiso 1.0 4 calc R . .
H38 H 0.0499 0.3079 0.6079 0.0521 Uiso 1.0 4 calc R . .
H39A H 0.1639 0.3332 0.7046 0.1149 Uiso 1.0 4 calc R . .
H39B H 0.1976 0.2383 0.6960 0.1149 Uiso 1.0 4 calc R . .
H39C H 0.1218 0.2463 0.7184 0.1149 Uiso 1.0 4 calc R . .
H40A H 0.0357 0.1577 0.6159 0.0932 Uiso 1.0 4 calc R . .
H40B H 0.1101 0.1394 0.5931 0.0932 Uiso 1.0 4 calc R . .
H40C H 0.0310 0.1813 0.5366 0.0932 Uiso 1.0 4 calc R . .
H42 H 0.1805 -0.0589 0.2470 0.0442 Uiso 1.0 4 calc R . .
H45 H -0.0532 0.1860 0.1340 0.0465 Uiso 1.0 4 calc R . .
H46 H -0.0917 0.1598 0.2308 0.0509 Uiso 1.0 4 calc R . .
H47 H -0.0034 0.1015 0.3362 0.0468 Uiso 1.0 4 calc R . .
H49 H 0.2024 0.0601 0.3759 0.0472 Uiso 1.0 4 calc R . .
H50A H 0.1872 0.0871 0.4832 0.0579 Uiso 1.0 4 calc R . .
H50B H 0.0929 0.0896 0.4461 0.0579 Uiso 1.0 4 calc R . .
H50C H 0.1446 0.1676 0.4322 0.0579 Uiso 1.0 4 calc R . .
H51A H 0.0757 -0.0508 0.3786 0.0674 Uiso 1.0 4 calc R . .
H51B H 0.1665 -0.0656 0.4285 0.0674 Uiso 1.0 4 calc R . .
H51C H 0.1390 -0.0765 0.3435 0.0674 Uiso 1.0 4 calc R . .
H52 H 0.1382 0.1433 0.1279 0.0400 Uiso 1.0 4 calc R . .
H53A H 0.0835 0.2867 0.1155 0.0563 Uiso 1.0 4 calc R . .
H53B H -0.0002 0.2490 0.0639 0.0563 Uiso 1.0 4 calc R . .
H53C H 0.0740 0.2466 0.0389 0.0563 Uiso 1.0 4 calc R . .
H54A H -0.0187 0.0823 0.0476 0.0618 Uiso 1.0 4 calc R . .
H54B H 0.0569 0.0203 0.0825 0.0618 Uiso 1.0 4 calc R . .
H54C H 0.0515 0.0841 0.0174 0.0618 Uiso 1.0 4 calc R . .
H55A H 0.1272 0.9161 0.6004 0.4790 Uiso 1.0 4 calc R . .
H55B H 0.2068 0.8635 0.6103 0.4790 Uiso 1.0 4 calc R . .
H55C H 0.1862 0.9518 0.5636 0.4790 Uiso 1.0 4 calc R . .
H56A H 0.2785 0.9966 0.6705 0.4908 Uiso 1.0 4 calc R . .
H56B H 0.1967 1.0317 0.6715 0.4908 Uiso 1.0 4 calc R . .
H57A H 0.2052 0.9059 0.7453 0.4331 Uiso 1.0 4 calc R . .
H57B H 0.2948 0.9059 0.7547 0.4331 Uiso 1.0 4 calc R . .
H58 H 0.3799 0.6024 0.4487 0.1363 Uiso 1.0 4 calc R . .
H59 H 0.4182 0.6843 0.3746 0.1325 Uiso 1.0 4 calc R . .
H60 H 0.3933 0.8299 0.3636 0.1245 Uiso 1.0 4 calc R . .
H61 H 0.3286 0.8989 0.4279 0.1183 Uiso 1.0 4 calc R . .
H62 H 0.2871 0.8181 0.5079 0.1381 Uiso 1.0 4 calc R . .
H63 H 0.3114 0.6605 0.5158 0.1547 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 S1 2.2217(6) yes . .
Fe1 S1 2.2217(6) yes . 2_555
Fe1 N1 1.965(2) yes . .
Fe1 C41 1.939(3) yes . .
S1 C1 1.7577(18) yes . .
N1 C3 1.353(3) yes . .
N1 C3 1.353(3) yes . 2_555
N2 C1 1.281(3) yes . .
N2 C6 1.424(3) yes . .
N4 C41 1.372(3) yes . .
N4 C42 1.389(3) yes . .
N4 C43 1.446(3) yes . .
C1 C3 1.487(3) yes . .
C3 C4 1.387(3) yes . .
C4 C5 1.388(3) yes . .
C6 C7 1.397(3) yes . .
C6 C11 1.410(3) yes . .
C7 C8 1.404(4) yes . .
C7 C25 1.525(3) yes . .
C8 C9 1.389(3) yes . .
C9 C10 1.387(3) yes . .
C9 C38 1.518(4) yes . .
C10 C11 1.394(3) yes . .
C11 C12 1.530(3) yes . .
C12 C13 1.524(3) yes . .
C12 C19 1.523(3) yes . .
C13 C14 1.389(4) yes . .
C13 C18 1.389(4) yes . .
C14 C15 1.390(4) yes . .
C15 C16 1.379(5) yes . .
C16 C17 1.374(5) yes . .
C17 C18 1.387(4) yes . .
C19 C20 1.382(4) yes . .
C19 C24 1.387(3) yes . .
C20 C21 1.387(4) yes . .
C21 C22 1.363(4) yes . .
C22 C23 1.377(4) yes . .
C23 C24 1.387(4) yes . .
C25 C26 1.531(3) yes . .
C25 C32 1.525(3) yes . .
C26 C27 1.396(3) yes . .
C26 C31 1.385(3) yes . .
C27 C28 1.389(3) yes . .
C28 C29 1.377(4) yes . .
C29 C30 1.381(4) yes . .
C30 C31 1.395(3) yes . .
C32 C33 1.387(4) yes . .
C32 C37 1.380(4) yes . .
C33 C34 1.396(4) yes . .
C34 C35 1.375(5) yes . .
C35 C36 1.377(5) yes . .
C36 C37 1.392(4) yes . .
C38 C39 1.493(4) yes . .
C38 C40 1.517(4) yes . .
C42 C42 1.353(4) yes . 2_555
C43 C44 1.395(3) yes . .
C43 C48 1.405(4) yes . .
C44 C45 1.397(3) yes . .
C44 C52 1.514(4) yes . .
C45 C46 1.383(4) yes . .
C46 C47 1.375(3) yes . .
C47 C48 1.397(3) yes . .
C48 C49 1.517(3) yes . .
C49 C50 1.531(4) yes . .
C49 C51 1.535(4) yes . .
C52 C53 1.524(3) yes . .
C52 C54 1.531(3) yes . .
C55 C56 1.579(19) yes . .
C56 C57 1.487(18) yes . .
C58 C59 1.313(8) yes . .
C58 C63 1.367(9) yes . .
C59 C60 1.318(8) yes . .
C60 C61 1.355(8) yes . .
C61 C62 1.385(8) yes . .
C62 C63 1.439(10) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C12 H12 1.000 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 1.000 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 1.000 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C42 H42 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C49 H49 1.000 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52 1.000 no . .
C53 H53A 0.980 no . .
C53 H53B 0.980 no . .
C53 H53C 0.980 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55A 0.980 no . .
C55 H55B 0.980 no . .
C55 H55C 0.980 no . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C57 H57A 0.990 no . .
C57 H57A 0.990 no . 2_556
C57 H57B 0.990 no . .
C57 H57B 0.990 no . 2_556
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Fe1 S1 173.68(3) yes . . 2_555
S1 Fe1 N1 86.838(15) yes . . .
S1 Fe1 C41 93.162(15) yes . . .
S1 Fe1 N1 86.838(15) yes 2_555 . .
S1 Fe1 C41 93.162(15) yes 2_555 . .
N1 Fe1 C41 180.000 yes . . .
Fe1 S1 C1 99.00(7) yes . . .
Fe1 N1 C3 120.54(11) yes . . .
Fe1 N1 C3 120.54(11) yes . . 2_555
C3 N1 C3 118.93(18) yes . . 2_555
C1 N2 C6 120.27(15) yes . . .
C41 N4 C42 111.30(17) yes . . .
C41 N4 C43 125.96(15) yes . . .
C42 N4 C43 122.69(16) yes . . .
S1 C1 N2 126.47(15) yes . . .
S1 C1 C3 115.81(14) yes . . .
N2 C1 C3 117.64(16) yes . . .
N1 C3 C1 116.58(16) yes . . .
N1 C3 C4 121.83(19) yes . . .
C1 C3 C4 121.44(18) yes . . .
C3 C4 C5 119.1(2) yes . . .
C4 C5 C4 119.2(3) yes . . 2_555
N2 C6 C7 122.49(17) yes . . .
N2 C6 C11 116.79(14) yes . . .
C7 C6 C11 120.56(19) yes . . .
C6 C7 C8 118.49(18) yes . . .
C6 C7 C25 120.41(19) yes . . .
C8 C7 C25 121.09(16) yes . . .
C7 C8 C9 122.11(17) yes . . .
C8 C9 C10 118.0(2) yes . . .
C8 C9 C38 123.04(17) yes . . .
C10 C9 C38 118.89(19) yes . . .
C9 C10 C11 122.24(19) yes . . .
C6 C11 C10 118.57(15) yes . . .
C6 C11 C12 119.32(19) yes . . .
C10 C11 C12 122.08(18) yes . . .
C11 C12 C13 111.90(14) yes . . .
C11 C12 C19 112.24(18) yes . . .
C13 C12 C19 112.68(16) yes . . .
C12 C13 C14 120.00(19) yes . . .
C12 C13 C18 121.2(2) yes . . .
C14 C13 C18 118.8(2) yes . . .
C13 C14 C15 120.4(3) yes . . .
C14 C15 C16 119.9(3) yes . . .
C15 C16 C17 120.3(3) yes . . .
C16 C17 C18 120.0(3) yes . . .
C13 C18 C17 120.6(3) yes . . .
C12 C19 C20 122.79(18) yes . . .
C12 C19 C24 118.99(19) yes . . .
C20 C19 C24 118.2(2) yes . . .
C19 C20 C21 120.5(3) yes . . .
C20 C21 C22 121.1(3) yes . . .
C21 C22 C23 119.1(3) yes . . .
C22 C23 C24 120.4(3) yes . . .
C19 C24 C23 120.7(3) yes . . .
C7 C25 C26 111.32(17) yes . . .
C7 C25 C32 112.82(17) yes . . .
C26 C25 C32 112.74(14) yes . . .
C25 C26 C27 118.39(16) yes . . .
C25 C26 C31 123.65(17) yes . . .
C27 C26 C31 117.95(18) yes . . .
C26 C27 C28 120.84(19) yes . . .
C27 C28 C29 120.7(2) yes . . .
C28 C29 C30 119.1(2) yes . . .
C29 C30 C31 120.40(19) yes . . .
C26 C31 C30 121.00(19) yes . . .
C25 C32 C33 122.3(2) yes . . .
C25 C32 C37 119.9(2) yes . . .
C33 C32 C37 117.79(19) yes . . .
C32 C33 C34 121.3(3) yes . . .
C33 C34 C35 119.8(3) yes . . .
C34 C35 C36 119.7(3) yes . . .
C35 C36 C37 120.1(3) yes . . .
C32 C37 C36 121.3(3) yes . . .
C9 C38 C39 113.7(3) yes . . .
C9 C38 C40 110.6(3) yes . . .
C39 C38 C40 112.2(3) yes . . .
Fe1 C41 N4 128.14(10) yes . . .
Fe1 C41 N4 128.14(10) yes . . 2_555
N4 C41 N4 103.72(18) yes . . 2_555
N4 C42 C42 106.83(17) yes . . 2_555
N4 C43 C44 118.6(2) yes . . .
N4 C43 C48 118.57(15) yes . . .
C44 C43 C48 122.76(19) yes . . .
C43 C44 C45 117.6(2) yes . . .
C43 C44 C52 123.50(19) yes . . .
C45 C44 C52 118.76(16) yes . . .
C44 C45 C46 120.78(18) yes . . .
C45 C46 C47 120.4(3) yes . . .
C46 C47 C48 121.5(3) yes . . .
C43 C48 C47 116.95(17) yes . . .
C43 C48 C49 123.55(19) yes . . .
C47 C48 C49 119.5(2) yes . . .
C48 C49 C50 112.55(19) yes . . .
C48 C49 C51 110.48(17) yes . . .
C50 C49 C51 109.2(3) yes . . .
C44 C52 C53 112.19(19) yes . . .
C44 C52 C54 108.90(19) yes . . .
C53 C52 C54 111.19(16) yes . . .
C55 C56 C57 124.9(10) yes . . .
C56 C57 C56 141.8(10) yes . . 2_556
C59 C58 C63 123.5(6) yes . . .
C58 C59 C60 120.3(6) yes . . .
C59 C60 C61 121.6(5) yes . . .
C60 C61 C62 120.4(5) yes . . .
C61 C62 C63 117.3(5) yes . . .
C58 C63 C62 116.8(6) yes . . .
C3 C4 H4 120.454 no . . .
C5 C4 H4 120.441 no . . .
C4 C5 H5 120.411 no . . .
C4 C5 H5 120.411 no 2_555 . .
C7 C8 H8 118.957 no . . .
C9 C8 H8 118.934 no . . .
C9 C10 H10 118.878 no . . .
C11 C10 H10 118.884 no . . .
C11 C12 H12 106.502 no . . .
C13 C12 H12 106.494 no . . .
C19 C12 H12 106.499 no . . .
C13 C14 H14 119.785 no . . .
C15 C14 H14 119.780 no . . .
C14 C15 H15 120.051 no . . .
C16 C15 H15 120.052 no . . .
C15 C16 H16 119.871 no . . .
C17 C16 H16 119.876 no . . .
C16 C17 H17 119.997 no . . .
C18 C17 H17 119.990 no . . .
C13 C18 H18 119.699 no . . .
C17 C18 H18 119.681 no . . .
C19 C20 H20 119.724 no . . .
C21 C20 H20 119.744 no . . .
C20 C21 H21 119.475 no . . .
C22 C21 H21 119.468 no . . .
C21 C22 H22 120.466 no . . .
C23 C22 H22 120.461 no . . .
C22 C23 H23 119.776 no . . .
C24 C23 H23 119.782 no . . .
C19 C24 H24 119.647 no . . .
C23 C24 H24 119.671 no . . .
C7 C25 H25 106.471 no . . .
C26 C25 H25 106.473 no . . .
C32 C25 H25 106.481 no . . .
C26 C27 H27 119.572 no . . .
C28 C27 H27 119.585 no . . .
C27 C28 H28 119.659 no . . .
C29 C28 H28 119.665 no . . .
C28 C29 H29 120.431 no . . .
C30 C29 H29 120.437 no . . .
C29 C30 H30 119.801 no . . .
C31 C30 H30 119.802 no . . .
C26 C31 H31 119.489 no . . .
C30 C31 H31 119.511 no . . .
C32 C33 H33 119.343 no . . .
C34 C33 H33 119.335 no . . .
C33 C34 H34 120.130 no . . .
C35 C34 H34 120.120 no . . .
C34 C35 H35 120.122 no . . .
C36 C35 H35 120.129 no . . .
C35 C36 H36 119.963 no . . .
C37 C36 H36 119.974 no . . .
C32 C37 H37 119.339 no . . .
C36 C37 H37 119.343 no . . .
C9 C38 H38 106.583 no . . .
C39 C38 H38 106.584 no . . .
C40 C38 H38 106.593 no . . .
C38 C39 H39A 109.472 no . . .
C38 C39 H39B 109.460 no . . .
C38 C39 H39C 109.466 no . . .
H39A C39 H39B 109.481 no . . .
H39A C39 H39C 109.477 no . . .
H39B C39 H39C 109.471 no . . .
C38 C40 H40A 109.473 no . . .
C38 C40 H40B 109.470 no . . .
C38 C40 H40C 109.477 no . . .
H40A C40 H40B 109.469 no . . .
H40A C40 H40C 109.471 no . . .
H40B C40 H40C 109.467 no . . .
N4 C42 H42 126.586 no . . .
C42 C42 H42 126.580 no 2_555 . .
C44 C45 H45 119.616 no . . .
C46 C45 H45 119.605 no . . .
C45 C46 H46 119.792 no . . .
C47 C46 H46 119.800 no . . .
C46 C47 H47 119.278 no . . .
C48 C47 H47 119.271 no . . .
C48 C49 H49 108.165 no . . .
C50 C49 H49 108.167 no . . .
C51 C49 H49 108.159 no . . .
C49 C50 H50A 109.469 no . . .
C49 C50 H50B 109.464 no . . .
C49 C50 H50C 109.463 no . . .
H50A C50 H50B 109.479 no . . .
H50A C50 H50C 109.482 no . . .
H50B C50 H50C 109.470 no . . .
C49 C51 H51A 109.473 no . . .
C49 C51 H51B 109.473 no . . .
C49 C51 H51C 109.469 no . . .
H51A C51 H51B 109.466 no . . .
H51A C51 H51C 109.476 no . . .
H51B C51 H51C 109.472 no . . .
C44 C52 H52 108.132 no . . .
C53 C52 H52 108.146 no . . .
C54 C52 H52 108.150 no . . .
C52 C53 H53A 109.478 no . . .
C52 C53 H53B 109.472 no . . .
C52 C53 H53C 109.474 no . . .
H53A C53 H53B 109.469 no . . .
H53A C53 H53C 109.467 no . . .
H53B C53 H53C 109.467 no . . .
C52 C54 H54A 109.477 no . . .
C52 C54 H54B 109.468 no . . .
C52 C54 H54C 109.468 no . . .
H54A C54 H54B 109.475 no . . .
H54A C54 H54C 109.474 no . . .
H54B C54 H54C 109.465 no . . .
C56 C55 H55A 109.475 no . . .
C56 C55 H55B 109.474 no . . .
C56 C55 H55C 109.473 no . . .
H55A C55 H55B 109.471 no . . .
H55A C55 H55C 109.473 no . . .
H55B C55 H55C 109.461 no . . .
C55 C56 H56A 106.098 no . . .
C55 C56 H56B 106.095 no . . .
C57 C56 H56A 106.095 no . . .
C57 C56 H56B 106.093 no . . .
H56A C56 H56B 106.315 no . . .
C56 C57 H57A 101.538 no . . .
C56 C57 H57A 101.548 no . . 2_556
C56 C57 H57B 101.548 no . . .
C56 C57 H57B 101.538 no . . 2_556
C56 C57 H57A 101.548 no 2_556 . .
C56 C57 H57A 101.538 no 2_556 . 2_556
C56 C57 H57B 101.538 no 2_556 . .
C56 C57 H57B 101.548 no 2_556 . 2_556
H57A C57 H57A 104.599 no . . 2_556
H57A C57 H57B 104.599 no . . .
H57A C57 H57B 0.000 no . . 2_556
H57A C57 H57B 0.000 no 2_556 . .
H57A C57 H57B 104.599 no 2_556 . 2_556
H57B C57 H57B 104.599 no . . 2_556
C59 C58 H58 118.270 no . . .
C63 C58 H58 118.264 no . . .
C58 C59 H59 119.820 no . . .
C60 C59 H59 119.830 no . . .
C59 C60 H60 119.179 no . . .
C61 C60 H60 119.188 no . . .
C60 C61 H61 119.830 no . . .
C62 C61 H61 119.817 no . . .
C61 C62 H62 121.326 no . . .
C63 C62 H62 121.334 no . . .
C58 C63 H63 121.589 no . . .
C62 C63 H63 121.575 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Fe1 N1 C3 9.343(12) no . . . .
S1 Fe1 N1 C3 -170.657(12) no . . . 2_555
N1 Fe1 S1 C1 -9.127(17) no . . . .
S1 Fe1 C41 N4 55.432(12) no . . . .
S1 Fe1 C41 N4 -124.568(12) no . . . 2_555
C41 Fe1 S1 C1 170.873(17) no . . . .
S1 Fe1 N1 C3 -170.657(12) no 2_555 . . .
S1 Fe1 N1 C3 9.343(12) no 2_555 . . 2_555
N1 Fe1 S1 C1 -9.127(17) no . . 2_555 2_555
S1 Fe1 C41 N4 -124.568(12) no 2_555 . . .
S1 Fe1 C41 N4 55.432(12) no 2_555 . . 2_555
C41 Fe1 S1 C1 170.873(17) no . . 2_555 2_555
Fe1 S1 C1 N2 -173.89(12) no . . . .
Fe1 S1 C1 C3 9.60(11) no . . . .
Fe1 N1 C3 C1 -5.07(15) no . . . .
Fe1 N1 C3 C4 179.30(9) no . . . .
Fe1 N1 C3 C1 -5.07(15) no . . 2_555 2_555
Fe1 N1 C3 C4 179.30(9) no . . 2_555 2_555
C3 N1 C3 C1 174.93(11) no . . 2_555 2_555
C3 N1 C3 C4 -0.70(18) no . . 2_555 2_555
C3 N1 C3 C1 174.93(11) no 2_555 . . .
C3 N1 C3 C4 -0.70(18) no 2_555 . . .
C1 N2 C6 C7 93.90(18) no . . . .
C1 N2 C6 C11 -90.66(19) no . . . .
C6 N2 C1 S1 -9.2(3) no . . . .
C6 N2 C1 C3 167.29(13) no . . . .
C41 N4 C42 C42 1.1(2) no . . . 2_555
C42 N4 C41 Fe1 179.59(11) no . . . .
C42 N4 C41 N4 -0.41(15) no . . . 2_555
C41 N4 C43 C44 70.9(2) no . . . .
C41 N4 C43 C48 -111.19(16) no . . . .
C43 N4 C41 Fe1 2.1(2) no . . . .
C43 N4 C41 N4 -177.92(14) no . . . 2_555
C42 N4 C43 C44 -106.3(2) no . . . .
C42 N4 C43 C48 71.6(3) no . . . .
C43 N4 C42 C42 178.69(15) no . . . 2_555
S1 C1 C3 N1 -4.35(19) no . . . .
S1 C1 C3 C4 171.29(10) no . . . .
N2 C1 C3 N1 178.82(14) no . . . .
N2 C1 C3 C4 -5.5(3) no . . . .
N1 C3 C4 C5 1.4(3) no . . . .
C1 C3 C4 C5 -174.03(14) no . . . .
C3 C4 C5 C4 -0.7(2) no . . . 2_555
N2 C6 C7 C8 174.90(14) no . . . .
N2 C6 C7 C25 -3.7(3) no . . . .
N2 C6 C11 C10 -174.69(14) no . . . .
N2 C6 C11 C12 3.5(3) no . . . .
C7 C6 C11 C10 0.8(3) no . . . .
C7 C6 C11 C12 179.02(15) no . . . .
C11 C6 C7 C8 -0.4(3) no . . . .
C11 C6 C7 C25 -179.03(15) no . . . .
C6 C7 C8 C9 -0.4(3) no . . . .
C6 C7 C25 C26 -146.78(16) no . . . .
C6 C7 C25 C32 85.3(2) no . . . .
C8 C7 C25 C26 34.6(3) no . . . .
C8 C7 C25 C32 -93.3(2) no . . . .
C25 C7 C8 C9 178.29(15) no . . . .
C7 C8 C9 C10 0.6(3) no . . . .
C7 C8 C9 C38 178.08(16) no . . . .
C8 C9 C10 C11 -0.1(3) no . . . .
C8 C9 C38 C39 32.6(3) no . . . .
C8 C9 C38 C40 -94.7(2) no . . . .
C10 C9 C38 C39 -149.91(18) no . . . .
C10 C9 C38 C40 82.7(3) no . . . .
C38 C9 C10 C11 -177.69(17) no . . . .
C9 C10 C11 C6 -0.6(3) no . . . .
C9 C10 C11 C12 -178.74(17) no . . . .
C6 C11 C12 C13 -65.4(3) no . . . .
C6 C11 C12 C19 166.80(15) no . . . .
C10 C11 C12 C13 112.74(19) no . . . .
C10 C11 C12 C19 -15.1(3) no . . . .
C11 C12 C13 C14 147.04(17) no . . . .
C11 C12 C13 C18 -33.5(3) no . . . .
C11 C12 C19 C20 105.68(19) no . . . .
C11 C12 C19 C24 -73.0(3) no . . . .
C13 C12 C19 C20 -21.7(3) no . . . .
C13 C12 C19 C24 159.60(16) no . . . .
C19 C12 C13 C14 -85.4(3) no . . . .
C19 C12 C13 C18 94.05(19) no . . . .
C12 C13 C14 C15 -179.39(17) no . . . .
C12 C13 C18 C17 179.62(17) no . . . .
C14 C13 C18 C17 -1.0(4) no . . . .
C18 C13 C14 C15 1.2(4) no . . . .
C13 C14 C15 C16 -0.5(4) no . . . .
C14 C15 C16 C17 -0.4(4) no . . . .
C15 C16 C17 C18 0.6(4) no . . . .
C16 C17 C18 C13 0.1(4) no . . . .
C12 C19 C20 C21 -177.47(17) no . . . .
C12 C19 C24 C23 177.65(17) no . . . .
C20 C19 C24 C23 -1.1(3) no . . . .
C24 C19 C20 C21 1.2(3) no . . . .
C19 C20 C21 C22 -0.7(4) no . . . .
C20 C21 C22 C23 -0.0(4) no . . . .
C21 C22 C23 C24 0.1(4) no . . . .
C22 C23 C24 C19 0.4(4) no . . . .
C7 C25 C26 C27 64.0(3) no . . . .
C7 C25 C26 C31 -114.9(2) no . . . .
C7 C25 C32 C33 37.5(3) no . . . .
C7 C25 C32 C37 -145.31(16) no . . . .
C26 C25 C32 C33 -89.7(2) no . . . .
C26 C25 C32 C37 87.5(3) no . . . .
C32 C25 C26 C27 -168.09(18) no . . . .
C32 C25 C26 C31 13.1(3) no . . . .
C25 C26 C27 C28 -178.4(2) no . . . .
C25 C26 C31 C30 178.3(2) no . . . .
C27 C26 C31 C30 -0.5(4) no . . . .
C31 C26 C27 C28 0.5(4) no . . . .
C26 C27 C28 C29 -0.3(5) no . . . .
C27 C28 C29 C30 0.0(5) no . . . .
C28 C29 C30 C31 -0.0(5) no . . . .
C29 C30 C31 C26 0.3(4) no . . . .
C25 C32 C33 C34 177.64(15) no . . . .
C25 C32 C37 C36 -177.23(15) no . . . .
C33 C32 C37 C36 0.1(3) no . . . .
C37 C32 C33 C34 0.3(3) no . . . .
C32 C33 C34 C35 -0.2(3) no . . . .
C33 C34 C35 C36 -0.4(4) no . . . .
C34 C35 C36 C37 0.8(4) no . . . .
C35 C36 C37 C32 -0.7(4) no . . . .
N4 C42 C42 N4 -1.3(3) no . . 2_555 2_555
N4 C43 C44 C45 177.30(13) no . . . .
N4 C43 C44 C52 1.3(3) no . . . .
N4 C43 C48 C47 -175.99(13) no . . . .
N4 C43 C48 C49 3.5(3) no . . . .
C44 C43 C48 C47 1.8(3) no . . . .
C44 C43 C48 C49 -178.74(15) no . . . .
C48 C43 C44 C45 -0.5(3) no . . . .
C48 C43 C44 C52 -176.43(15) no . . . .
C43 C44 C45 C46 -1.0(3) no . . . .
C43 C44 C52 C53 -133.24(16) no . . . .
C43 C44 C52 C54 103.23(18) no . . . .
C45 C44 C52 C53 50.8(3) no . . . .
C45 C44 C52 C54 -72.7(2) no . . . .
C52 C44 C45 C46 175.12(16) no . . . .
C44 C45 C46 C47 1.2(3) no . . . .
C45 C46 C47 C48 0.2(4) no . . . .
C46 C47 C48 C43 -1.7(3) no . . . .
C46 C47 C48 C49 178.85(17) no . . . .
C43 C48 C49 C50 136.27(18) no . . . .
C43 C48 C49 C51 -101.4(2) no . . . .
C47 C48 C49 C50 -44.3(3) no . . . .
C47 C48 C49 C51 78.1(3) no . . . .
C55 C56 C57 C56 -159.1(11) no . . . 2_556
C59 C58 C63 C62 -1.6(7) no . . . .
C63 C58 C59 C60 0.5(7) no . . . .
C58 C59 C60 C61 0.3(7) no . . . .
C59 C60 C61 C62 0.0(6) no . . . .
C60 C61 C62 C63 -1.0(5) no . . . .
C61 C62 C63 C58 1.7(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Fe1 C1 3.0409(19) no . 2_555
Fe1 C43 3.437(2) no . .
Fe1 C43 3.437(2) no . 2_555
S1 N4 3.4394(16) no . .
S1 C6 3.056(2) no . .
S1 C43 3.3578(17) no . .
S1 C48 3.461(2) no . .
N1 N2 3.5653(19) no . .
N1 N2 3.5653(19) no . 2_555
N1 C1 2.417(2) no . 2_555
N1 C4 2.394(3) no . 2_555
N1 C5 2.776(4) no . .
N2 C4 2.807(3) no . .
N2 C12 2.803(3) no . .
N2 C13 2.960(3) no . .
N2 C14 3.581(3) no . .
N2 C18 3.411(3) no . .
N2 C25 2.937(3) no . .
N2 C32 3.470(2) no . .
N4 C43 3.570(3) no . 2_555
N4 C49 2.936(4) no . .
N4 C52 2.924(3) no . .
C1 C7 3.277(3) no . .
C1 C11 3.186(3) no . .
C1 C12 3.307(3) no . .
C1 C25 3.517(3) no . .
C3 C4 2.739(3) no . 2_555
C4 C14 3.328(4) no . .
C4 C15 3.600(4) no . .
C6 C9 2.809(4) no . .
C6 C13 3.137(3) no . .
C6 C18 3.388(3) no . .
C6 C32 3.335(3) no . .
C7 C10 2.787(3) no . .
C7 C27 3.090(3) no . .
C7 C31 3.586(3) no . .
C7 C33 2.983(3) no . .
C8 C11 2.783(3) no . .
C8 C26 2.921(3) no . .
C8 C27 3.352(4) no . .
C8 C32 3.419(3) no . .
C8 C33 3.426(3) no . .
C8 C39 2.968(5) no . .
C8 C40 3.397(5) no . .
C10 C13 3.570(3) no . .
C10 C19 2.876(3) no . .
C10 C24 3.301(3) no . .
C10 C40 3.235(4) no . .
C11 C18 2.922(3) no . .
C11 C20 3.517(3) no . .
C11 C24 3.189(3) no . .
C13 C16 2.781(4) no . .
C13 C20 2.909(4) no . .
C14 C17 2.764(4) no . .
C14 C19 3.320(4) no . .
C14 C20 3.590(4) no . .
C15 C18 2.762(5) no . .
C18 C19 3.411(3) no . .
C18 C20 3.438(3) no . .
C19 C22 2.793(4) no . .
C20 C23 2.748(4) no . .
C21 C24 2.743(4) no . .
C24 C46 3.588(4) no . .
C26 C29 2.807(3) no . .
C26 C33 3.394(3) no . .
C26 C37 3.339(4) no . .
C27 C30 2.758(3) no . .
C28 C31 2.758(3) no . .
C31 C32 2.913(3) no . .
C31 C33 3.437(4) no . .
C31 C37 3.556(4) no . .
C32 C35 2.800(3) no . .
C33 C36 2.751(5) no . .
C34 C37 2.757(5) no . .
C41 C42 2.279(3) no . 2_555
C41 C43 2.511(3) no . 2_555
C41 C44 3.2207(19) no . .
C41 C44 3.2207(19) no . 2_555
C41 C48 3.506(3) no . .
C41 C48 3.506(3) no . 2_555
C41 C52 3.3019(17) no . .
C41 C52 3.3019(17) no . 2_555
C42 C43 3.588(3) no . 2_555
C42 C44 3.447(3) no . .
C42 C48 3.195(4) no . .
C42 C49 3.307(4) no . .
C42 C51 3.539(5) no . .
C43 C46 2.753(4) no . .
C43 C51 3.480(4) no . .
C43 C54 3.457(3) no . .
C44 C47 2.795(4) no . .
C45 C48 2.804(3) no . .
C45 C53 2.989(4) no . .
C45 C54 3.120(4) no . .
C47 C50 2.968(3) no . .
C47 C51 3.216(4) no . .
C58 C61 2.692(7) no . .
C59 C62 2.747(8) no . .
C60 C63 2.733(9) no . .
C4 C58 3.519(5) no . .
C22 C22 3.471(3) no . 2_455
C39 C39 3.567(5) no . 2_556
C54 C54 3.312(4) no . 3_555
C58 C4 3.519(5) no . .
Fe1 H52 3.1205 no . .
Fe1 H52 3.1205 no . 2_555
Fe1 H53A 3.2544 no . .
Fe1 H53A 3.2544 no . 2_555
S1 H12 3.2893 no . .
S1 H25 3.2126 no . .
S1 H27 3.3195 no . .
S1 H49 3.2761 no . .
S1 H50C 2.9635 no . .
S1 H52 3.1461 no . 2_555
S1 H53A 3.4252 no . 2_555
N1 H4 3.2464 no . .
N1 H4 3.2464 no . 2_555
N2 H4 2.5227 no . .
N2 H12 2.6170 no . .
N2 H18 3.5335 no . .
N2 H25 2.5583 no . .
N4 H42 3.1251 no . 2_555
N4 H49 2.4938 no . .
N4 H51C 3.3665 no . .
N4 H52 2.4565 no . .
N4 H52 3.3431 no . 2_555
N4 H54B 3.4394 no . .
C1 H4 2.6838 no . .
C1 H12 2.7235 no . .
C1 H25 2.8299 no . .
C1 H53A 3.5676 no . 2_555
C3 H5 3.2544 no . .
C3 H12 3.4338 no . .
C4 H4 3.2563 no . 2_555
C4 H14 3.3062 no . .
C5 H4 2.0406 no . 2_555
C6 H8 3.2621 no . .
C6 H10 3.2670 no . .
C6 H12 2.6846 no . .
C6 H18 3.1448 no . .
C6 H25 2.5922 no . .
C6 H33 3.5600 no . .
C6 H50C 3.3847 no . .
C7 H27 2.9525 no . .
C7 H33 2.6945 no . .
C7 H50C 3.3938 no . .
C8 H10 3.2364 no . .
C8 H25 3.2841 no . .
C8 H27 3.3732 no . .
C8 H33 2.7848 no . .
C8 H38 3.2797 no . .
C8 H39A 3.0687 no . .
C8 H39B 2.7398 no . .
C8 H40B 3.2580 no . .
C8 H50C 3.4135 no . .
C9 H39A 2.7163 no . .
C9 H39B 2.7262 no . .
C9 H39C 3.3548 no . .
C9 H40A 3.3365 no . .
C9 H40B 2.7438 no . .
C9 H40C 2.6327 no . .
C9 H50C 3.4595 no . .
C10 H8 3.2364 no . .
C10 H12 3.2149 no . .
C10 H18 3.0638 no . .
C10 H24 3.3519 no . .
C10 H38 2.5594 no . .
C10 H40C 2.9491 no . .
C10 H50C 3.4364 no . .
C11 H18 2.6185 no . .
C11 H24 3.1174 no . .
C11 H50C 3.4068 no . .
C12 H10 2.7062 no . .
C12 H14 2.6695 no . .
C12 H18 2.6923 no . .
C12 H20 2.7164 no . .
C12 H24 2.6446 no . .
C13 H4 3.2920 no . .
C13 H15 3.2687 no . .
C13 H17 3.2670 no . .
C13 H20 2.5658 no . .
C14 H4 2.9510 no . .
C14 H12 2.5792 no . .
C14 H16 3.2548 no . .
C14 H18 3.2506 no . .
C14 H20 3.2309 no . .
C15 H4 3.0874 no . .
C15 H17 3.2443 no . .
C16 H4 3.5353 no . .
C16 H14 3.2526 no . .
C16 H18 3.2455 no . .
C17 H15 3.2438 no . .
C18 H12 3.2683 no . .
C18 H14 3.2509 no . .
C18 H16 3.2485 no . .
C18 H20 2.8214 no . .
C19 H10 2.4977 no . .
C19 H14 3.3173 no . .
C19 H18 3.4706 no . .
C19 H21 3.2566 no . .
C19 H23 3.2649 no . .
C20 H10 3.0227 no . .
C20 H12 3.2336 no . .
C20 H18 3.5050 no . .
C20 H22 3.2537 no . .
C20 H24 3.2367 no . .
C21 H23 3.2206 no . .
C22 H20 3.2457 no . .
C22 H24 3.2527 no . .
C23 H10 3.5947 no . .
C23 H21 3.2208 no . .
C23 H46 3.2490 no . .
C24 H10 2.8582 no . .
C24 H12 2.6157 no . .
C24 H20 3.2380 no . .
C24 H22 3.2590 no . .
C24 H46 3.3023 no . .
C25 H8 2.6936 no . .
C25 H27 2.6448 no . .
C25 H31 2.7375 no . .
C25 H33 2.7072 no . .
C25 H37 2.6531 no . .
C25 H53C 3.0613 no . 2_555
C26 H8 2.6039 no . .
C26 H28 3.2756 no . .
C26 H30 3.2718 no . .
C26 H33 3.4477 no . .
C26 H37 3.3607 no . .
C26 H53C 2.9791 no . 2_555
C27 H8 3.0970 no . .
C27 H25 2.6662 no . .
C27 H29 3.2624 no . .
C27 H31 3.2450 no . .
C27 H50A 3.0362 no . .
C27 H50C 3.5957 no . .
C27 H53C 2.8712 no . 2_555
C27 H54C 2.9507 no . 2_555
C28 H30 3.2372 no . .
C28 H50A 3.3207 no . .
C28 H54C 2.7798 no . 2_555
C29 H27 3.2555 no . .
C29 H31 3.2616 no . .
C29 H54C 3.5580 no . 2_555
C30 H28 3.2371 no . .
C31 H8 3.0770 no . .
C31 H25 3.2122 no . .
C31 H27 3.2438 no . .
C31 H29 3.2693 no . .
C31 H33 3.5324 no . .
C32 H8 3.4758 no . .
C32 H31 2.5549 no . .
C32 H34 3.2799 no . .
C32 H36 3.2690 no . .
C33 H8 3.4130 no . .
C33 H25 3.2890 no . .
C33 H31 2.8420 no . .
C33 H35 3.2572 no . .
C33 H37 3.2310 no . .
C34 H36 3.2385 no . .
C35 H33 3.2493 no . .
C35 H37 3.2513 no . .
C36 H34 3.2399 no . .
C37 H25 2.5646 no . .
C37 H31 3.1332 no . .
C37 H33 3.2300 no . .
C37 H35 3.2582 no . .
C38 H8 2.7120 no . .
C38 H10 2.6262 no . .
C39 H8 2.6700 no . .
C39 H40A 2.6943 no . .
C39 H40B 2.7035 no . .
C39 H40C 3.3339 no . .
C40 H8 3.4876 no . .
C40 H10 3.2201 no . .
C40 H39A 3.3366 no . .
C40 H39B 2.7362 no . .
C40 H39C 2.6514 no . .
C40 H50B 3.3354 no . .
C41 H42 3.1914 no . .
C41 H42 3.1914 no . 2_555
C41 H49 3.1598 no . .
C41 H49 3.1598 no . 2_555
C41 H52 2.5489 no . .
C41 H52 2.5489 no . 2_555
C42 H49 2.8216 no . .
C42 H49 3.5427 no . 2_555
C42 H51C 2.8792 no . .
C42 H52 3.2593 no . .
C42 H54B 3.5168 no . .
C43 H42 2.7742 no . .
C43 H45 3.2514 no . .
C43 H47 3.2516 no . .
C43 H49 2.6326 no . .
C43 H51C 3.3253 no . .
C43 H52 2.6164 no . .
C43 H54B 3.2887 no . .
C44 H46 3.2722 no . .
C44 H53A 2.6956 no . .
C44 H53B 2.7422 no . .
C44 H53C 3.3573 no . .
C44 H54A 2.6652 no . .
C44 H54B 2.6610 no . .
C44 H54C 3.3259 no . .
C45 H47 3.2462 no . .
C45 H52 3.3064 no . .
C45 H53A 3.1756 no . .
C45 H53B 2.7328 no . .
C45 H54A 2.8375 no . .
C45 H54B 3.4293 no . .
C46 H23 3.3881 no . .
C46 H24 2.8436 no . .
C47 H24 2.8933 no . .
C47 H45 3.2470 no . .
C47 H49 3.3063 no . .
C47 H50B 2.8215 no . .
C47 H50C 3.0037 no . .
C47 H51A 2.9489 no . .
C47 H51C 3.5629 no . .
C48 H42 3.2441 no . .
C48 H46 3.2712 no . .
C48 H50A 3.3613 no . .
C48 H50B 2.8236 no . .
C48 H50C 2.6515 no . .
C48 H51A 2.6868 no . .
C48 H51B 3.3495 no . .
C48 H51C 2.7102 no . .
C49 H42 3.3255 no . .
C49 H47 2.6544 no . .
C50 H27 3.0438 no . .
C50 H40B 3.3725 no . .
C50 H40C 3.4785 no . .
C50 H47 2.7066 no . .
C50 H51A 2.7289 no . .
C50 H51B 2.6404 no . .
C50 H51C 3.3462 no . .
C51 H42 3.1606 no . .
C51 H47 3.1605 no . .
C51 H50A 2.7531 no . .
C51 H50B 2.6171 no . .
C51 H50C 3.3438 no . .
C52 H27 3.5657 no . 2_555
C52 H45 2.6444 no . .
C53 H25 3.1226 no . 2_555
C53 H27 3.5115 no . 2_555
C53 H37 3.5081 no . 2_555
C53 H45 2.7360 no . .
C53 H54A 2.7412 no . .
C53 H54B 3.3603 no . .
C53 H54C 2.6851 no . .
C54 H28 3.5633 no . 2_555
C54 H45 3.0748 no . .
C54 H53A 3.3625 no . .
C54 H53B 2.7038 no . .
C54 H53C 2.7187 no . .
C55 H57A 2.6862 no . .
C55 H57A 2.9433 no . 2_556
C55 H57B 2.9433 no . .
C55 H57B 2.6862 no . 2_556
C56 H56A 3.1551 no . 2_556
C56 H56B 2.9859 no . 2_556
C57 H55A 3.0460 no . .
C57 H55A 3.0460 no . 2_556
C57 H55B 2.9005 no . .
C57 H55B 2.9005 no . 2_556
C57 H55C 3.4846 no . .
C57 H55C 3.4846 no . 2_556
C57 H56A 2.0022 no . 2_556
C57 H56B 2.0022 no . 2_556
C58 H60 3.1348 no . .
C58 H62 3.2598 no . .
C59 H61 3.1833 no . .
C59 H63 3.2136 no . .
C60 H58 3.1300 no . .
C60 H62 3.2396 no . .
C61 H59 3.1886 no . .
C61 H63 3.2827 no . .
C62 H58 3.2525 no . .
C62 H60 3.2309 no . .
C63 H59 3.2102 no . .
C63 H61 3.2804 no . .
H4 H5 2.3499 no . .
H4 H14 3.1997 no . .
H4 H15 3.4032 no . .
H5 H15 3.3984 no . .
H5 H15 3.3984 no . 2_555
H8 H25 3.5513 no . .
H8 H27 3.3676 no . .
H8 H31 3.3381 no . .
H8 H33 2.7605 no . .
H8 H38 3.5620 no . .
H8 H39A 2.8246 no . .
H8 H39B 2.1664 no . .
H8 H39C 3.5930 no . .
H8 H40B 3.1766 no . .
H10 H12 3.4452 no . .
H10 H18 3.2898 no . .
H10 H20 3.3827 no . .
H10 H24 3.1276 no . .
H10 H38 2.3602 no . .
H10 H40C 2.7884 no . .
H12 H14 2.4079 no . .
H12 H18 3.5498 no . .
H12 H20 3.4978 no . .
H12 H24 2.4669 no . .
H14 H15 2.3377 no . .
H15 H16 2.3280 no . .
H16 H17 2.3218 no . .
H17 H18 2.3322 no . .
H18 H20 2.9649 no . .
H20 H21 2.3261 no . .
H21 H22 2.3123 no . .
H22 H23 2.3306 no . .
H23 H24 2.3292 no . .
H23 H46 2.6560 no . .
H23 H47 3.4502 no . .
H24 H46 2.7602 no . .
H24 H47 2.8449 no . .
H24 H50C 3.4681 no . .
H25 H27 2.5496 no . .
H25 H31 3.4579 no . .
H25 H33 3.5762 no . .
H25 H37 2.3669 no . .
H25 H53A 3.1037 no . 2_555
H25 H53C 2.3217 no . 2_555
H27 H28 2.3282 no . .
H27 H49 3.0918 no . .
H27 H50A 2.5098 no . .
H27 H50C 2.8432 no . .
H27 H52 3.0859 no . 2_555
H27 H53C 2.7407 no . 2_555
H27 H54C 2.9644 no . 2_555
H28 H29 2.3284 no . .
H28 H50A 3.0526 no . .
H28 H54C 2.6778 no . 2_555
H29 H30 2.3348 no . .
H30 H31 2.3353 no . .
H31 H33 3.0497 no . .
H31 H37 3.5065 no . .
H33 H34 2.3384 no . .
H34 H35 2.3282 no . .
H35 H36 2.3287 no . .
H36 H37 2.3321 no . .
H37 H53A 3.4721 no . 2_555
H37 H53B 3.5138 no . 2_555
H37 H53C 2.9877 no . 2_555
H38 H39A 2.2933 no . .
H38 H39B 2.8233 no . .
H38 H39C 2.3182 no . .
H38 H40A 2.3112 no . .
H38 H40B 2.8419 no . .
H38 H40C 2.3463 no . .
H39A H40A 3.5611 no . .
H39B H40A 3.0460 no . .
H39B H40B 2.5779 no . .
H39C H40A 2.4767 no . .
H39C H40B 2.9324 no . .
H39C H40C 3.5465 no . .
H40B H50A 3.1157 no . .
H40B H50B 2.9461 no . .
H40B H50C 3.5293 no . .
H40C H50B 2.8263 no . .
H40C H50C 3.4411 no . .
H42 H42 2.4851 no . 2_555
H42 H49 3.0569 no . .
H42 H51C 2.3316 no . .
H42 H54B 3.4561 no . .
H45 H46 2.3249 no . .
H45 H52 3.5815 no . .
H45 H53A 3.0528 no . .
H45 H53B 2.1909 no . .
H45 H54A 2.5823 no . .
H45 H54B 3.5942 no . .
H46 H47 2.3116 no . .
H47 H49 3.5807 no . .
H47 H50B 2.2639 no . .
H47 H50C 2.8560 no . .
H47 H51A 2.6942 no . .
H49 H50A 2.3021 no . .
H49 H50B 2.8609 no . .
H49 H50C 2.4310 no . .
H49 H51A 2.8690 no . .
H49 H51B 2.3858 no . .
H49 H51C 2.3478 no . .
H49 H52 3.1859 no . 2_555
H50A H51A 3.1284 no . .
H50A H51B 2.5353 no . .
H50B H51A 2.4845 no . .
H50B H51B 2.7961 no . .
H50B H51C 3.5448 no . .
H50C H51A 3.5725 no . .
H50C H51B 3.5705 no . .
H52 H53A 2.3704 no . .
H52 H53B 2.8611 no . .
H52 H53C 2.3432 no . .
H52 H54A 2.8660 no . .
H52 H54B 2.3491 no . .
H52 H54C 2.3765 no . .
H53A H54C 3.5860 no . .
H53B H54A 2.5611 no . .
H53B H54C 2.9463 no . .
H53C H54A 3.0527 no . .
H53C H54B 3.5911 no . .
H53C H54C 2.5165 no . .
H55A H56A 2.8633 no . .
H55A H56B 2.3240 no . .
H55A H57A 2.7315 no . .
H55A H57A 3.4592 no . 2_556
H55A H57B 3.4592 no . .
H55A H57B 2.7315 no . 2_556
H55B H56A 2.4697 no . .
H55B H56B 2.8718 no . .
H55B H57A 2.7924 no . .
H55B H57A 2.8216 no . 2_556
H55B H57B 2.8216 no . .
H55B H57B 2.7924 no . 2_556
H55C H56A 2.2890 no . .
H55C H56B 2.4268 no . .
H55C H57A 3.5985 no . .
H55C H57B 3.5985 no . 2_556
H56A H56B 3.0778 no . 2_556
H56A H57A 2.7166 no . .
H56A H57A 2.1150 no . 2_556
H56A H57B 2.1150 no . .
H56A H57B 2.7166 no . 2_556
H56B H56B 3.0317 no . 2_556
H56B H57A 2.3889 no . .
H56B H57A 2.7274 no . 2_556
H56B H57B 2.7274 no . .
H56B H57B 2.3889 no . 2_556
H58 H59 2.2353 no . .
H58 H63 2.3146 no . .
H59 H60 2.2536 no . .
H60 H61 2.2909 no . .
H61 H62 2.3513 no . .
H62 H63 2.4305 no . .
C4 H58 3.2021 no . .
C5 H59 3.5793 no . .
C5 H59 3.5793 no . 2_555
C8 H21 3.2998 no . 3_566
C9 H20 3.0663 no . 3_566
C9 H21 3.2495 no . 3_566
C10 H20 2.9916 no . 3_566
C10 H21 3.5007 no . 3_566
C13 H38 3.4526 no . 3_566
C14 H31 3.4346 no . 4_464
C14 H38 3.5332 no . 3_566
C15 H30 3.1345 no . 4_464
C15 H31 3.0884 no . 4_464
C15 H38 3.3359 no . 3_566
C16 H30 3.4431 no . 4_464
C16 H38 3.0171 no . 3_566
C16 H40A 3.3660 no . 3_566
C16 H51B 3.5940 no . 1_565
C16 H51C 3.4400 no . 1_565
C17 H10 3.4169 no . 3_566
C17 H38 2.8935 no . 3_566
C17 H63 3.2435 no . .
C18 H10 3.2937 no . 3_566
C18 H38 3.1212 no . 3_566
C19 H34 3.0680 no . 4_464
C20 H18 2.9792 no . 3_566
C20 H34 3.3238 no . 4_464
C20 H38 3.3473 no . 3_566
C20 H39A 3.4343 no . 3_566
C21 H18 2.7685 no . 3_566
C21 H33 3.2490 no . 3_566
C21 H34 3.5282 no . 4_464
C21 H39A 3.5039 no . 3_566
C22 H17 3.3991 no . 3_566
C22 H18 3.4302 no . 3_566
C22 H22 3.1355 no . 2_455
C22 H34 3.5558 no . 3_566
C22 H34 3.4893 no . 4_464
C23 H22 3.2290 no . 2_455
C23 H34 3.2167 no . 4_464
C23 H55B 3.3874 no . 3_566
C24 H34 2.9891 no . 4_464
C28 H54A 3.4990 no . 4_555
C28 H56A 3.2732 no . 1_545
C29 H54B 3.5453 no . 4_555
C29 H56A 3.2746 no . 1_545
C29 H60 3.5173 no . 3_666
C30 H15 3.0909 no . 4_565
C30 H39C 2.9375 no . 2_556
C30 H60 3.2695 no . 3_666
C31 H15 3.0898 no . 4_565
C31 H39C 2.9841 no . 2_556
C31 H59 3.2269 no . 3_666
C33 H21 3.1028 no . 3_566
C34 H14 3.0677 no . 4_565
C34 H22 3.3710 no . 3_566
C34 H63 3.4420 no . .
C35 H12 3.5847 no . 4_565
C35 H14 2.9076 no . 4_565
C35 H53A 3.3803 no . 4_565
C35 H53B 3.5058 no . 4_565
C35 H63 3.4223 no . .
C36 H14 3.3532 no . 4_565
C36 H37 3.3548 no . 3_666
C36 H53A 3.3411 no . 4_565
C36 H53B 3.5724 no . 4_565
C36 H58 3.2290 no . .
C36 H58 3.5482 no . 3_666
C36 H59 3.5625 no . 3_666
C37 H36 3.4474 no . 3_666
C37 H58 3.2174 no . .
C37 H58 3.4408 no . 3_666
C37 H59 3.1215 no . 3_666
C38 H20 3.0801 no . 3_566
C39 H20 3.5089 no . 3_566
C39 H39A 3.4026 no . 2_556
C39 H39B 2.9288 no . 2_556
C40 H51A 3.4856 no . 3_556
C40 H56B 3.2567 no . 1_545
C42 H60 3.4066 no . 2_545
C43 H29 3.4910 no . 4_454
C44 H29 3.3435 no . 4_454
C45 H29 3.1029 no . 4_454
C45 H35 3.3625 no . 4_464
C46 H29 3.0262 no . 4_454
C46 H57A 3.2800 no . 3_566
C46 H57B 3.2800 no . 4_464
C47 H29 3.2097 no . 4_454
C48 H29 3.4740 no . 4_454
C50 H55C 3.2705 no . 1_545
C51 H16 2.8443 no . 1_545
C51 H40A 3.4970 no . 3_556
C51 H55C 3.4017 no . 1_545
C51 H61 3.4814 no . 1_545
C53 H35 3.3851 no . 4_464
C53 H36 3.3291 no . 4_464
C54 H54A 3.1909 no . 3_555
C54 H54B 3.1342 no . 3_555
C54 H54C 3.0510 no . 3_555
C54 H61 3.5864 no . 2_545
C55 H23 3.2907 no . 3_566
C55 H40B 3.5351 no . 1_565
C55 H50A 3.5345 no . 1_565
C55 H51B 3.4596 no . 1_565
C55 H62 3.5552 no . .
C56 H40B 3.2840 no . 1_565
C57 H23 3.4750 no . 3_566
C57 H23 3.4750 no . 4_565
C57 H46 3.4340 no . 3_566
C57 H46 3.4340 no . 4_565
C58 H4 2.8989 no . .
C58 H37 3.2741 no . 3_666
C58 H53B 2.9985 no . 4_565
C59 H4 3.4428 no . .
C59 H5 3.3781 no . .
C59 H37 3.2551 no . 3_666
C59 H53B 3.1847 no . 4_565
C59 H53C 3.5113 no . 4_565
C60 H42 3.4514 no . 2_565
C60 H53B 3.3701 no . 4_565
C60 H54A 3.4747 no . 4_565
C60 H54B 3.5857 no . 2_565
C61 H51B 3.4192 no . 1_565
C61 H53B 3.3996 no . 4_565
C61 H54A 3.0213 no . 4_565
C61 H54B 3.4514 no . 2_565
C62 H16 3.2907 no . .
C62 H17 3.5682 no . .
C62 H45 3.1681 no . 4_565
C62 H51B 3.3120 no . 1_565
C62 H53B 3.2392 no . 4_565
C62 H54A 3.4485 no . 4_565
C63 H4 3.3750 no . .
C63 H17 3.5206 no . .
C63 H45 3.4581 no . 4_565
C63 H53B 3.0438 no . 4_565
H4 C58 2.8989 no . .
H4 C59 3.4428 no . .
H4 C63 3.3750 no . .
H4 H58 2.6771 no . .
H4 H63 3.4974 no . .
H5 C59 3.3781 no . .
H5 C59 3.3781 no . 2_555
H5 H59 3.2435 no . .
H5 H59 3.2435 no . 2_555
H8 H39A 3.4189 no . 2_556
H8 H39B 3.5348 no . 2_556
H8 H39C 3.2946 no . 2_556
H10 C17 3.4169 no . 3_566
H10 C18 3.2937 no . 3_566
H10 H17 3.2938 no . 3_566
H10 H18 3.0723 no . 3_566
H10 H20 2.8263 no . 3_566
H12 C35 3.5847 no . 4_464
H12 H34 3.5703 no . 4_464
H12 H35 3.0961 no . 4_464
H14 C34 3.0677 no . 4_464
H14 C35 2.9076 no . 4_464
H14 C36 3.3532 no . 4_464
H14 H31 3.1917 no . 4_464
H14 H34 3.3128 no . 4_464
H14 H35 3.0637 no . 4_464
H15 C30 3.0909 no . 4_464
H15 C31 3.0898 no . 4_464
H15 H30 2.5448 no . 4_464
H15 H31 2.5369 no . 4_464
H15 H59 3.0284 no . 2_555
H16 C51 2.8443 no . 1_565
H16 C62 3.2907 no . .
H16 H30 3.1481 no . 4_464
H16 H38 3.4261 no . 3_566
H16 H40A 3.0986 no . 3_566
H16 H51A 2.8539 no . 1_565
H16 H51B 2.6786 no . 1_565
H16 H51C 2.5229 no . 1_565
H16 H62 3.1856 no . .
H17 C22 3.3991 no . 3_566
H17 C62 3.5682 no . .
H17 C63 3.5206 no . .
H17 H10 3.2938 no . 3_566
H17 H22 3.5136 no . 3_566
H17 H38 3.2332 no . 3_566
H17 H40C 3.4117 no . 3_566
H17 H55B 3.3818 no . .
H17 H62 3.1911 no . .
H17 H63 3.0854 no . .
H18 C20 2.9792 no . 3_566
H18 C21 2.7685 no . 3_566
H18 C22 3.4302 no . 3_566
H18 H10 3.0723 no . 3_566
H18 H20 3.0931 no . 3_566
H18 H21 2.7341 no . 3_566
H18 H38 3.5704 no . 3_566
H20 C9 3.0663 no . 3_566
H20 C10 2.9916 no . 3_566
H20 C38 3.0801 no . 3_566
H20 C39 3.5089 no . 3_566
H20 H10 2.8263 no . 3_566
H20 H18 3.0931 no . 3_566
H20 H38 2.4438 no . 3_566
H20 H39A 2.9874 no . 3_566
H21 C8 3.2998 no . 3_566
H21 C9 3.2495 no . 3_566
H21 C10 3.5007 no . 3_566
H21 C33 3.1028 no . 3_566
H21 H18 2.7341 no . 3_566
H21 H33 2.3661 no . 3_566
H21 H34 3.4408 no . 3_566
H21 H39A 3.1242 no . 3_566
H22 C22 3.1355 no . 2_455
H22 C23 3.2290 no . 2_455
H22 C34 3.3710 no . 3_566
H22 H17 3.5136 no . 3_566
H22 H22 3.0379 no . 2_455
H22 H23 3.1934 no . 2_455
H22 H33 3.4550 no . 3_566
H22 H34 2.7584 no . 3_566
H22 H55B 3.5348 no . 3_566
H23 C55 3.2907 no . 3_566
H23 C57 3.4750 no . 3_566
H23 H22 3.1934 no . 2_455
H23 H23 3.4623 no . 2_455
H23 H55A 3.0641 no . 3_566
H23 H55B 2.7816 no . 3_566
H23 H57A 2.6757 no . 3_566
H23 H57A 3.4140 no . 4_464
H23 H57B 3.4140 no . 3_566
H23 H57B 2.6757 no . 4_464
H24 H34 3.3452 no . 4_464
H24 H35 3.5052 no . 4_464
H28 H54A 2.9435 no . 4_555
H28 H54B 3.5357 no . 4_555
H28 H55C 3.4739 no . 1_545
H28 H56A 3.1642 no . 1_545
H28 H61 3.2882 no . 1_545
H29 C43 3.4910 no . 4_555
H29 C44 3.3435 no . 4_555
H29 C45 3.1029 no . 4_555
H29 C46 3.0262 no . 4_555
H29 C47 3.2097 no . 4_555
H29 C48 3.4740 no . 4_555
H29 H45 3.5303 no . 4_555
H29 H46 3.4024 no . 4_555
H29 H54A 3.3901 no . 4_555
H29 H54B 3.2741 no . 4_555
H29 H56A 3.1724 no . 1_545
H30 C15 3.1345 no . 4_565
H30 C16 3.4431 no . 4_565
H30 H15 2.5448 no . 4_565
H30 H16 3.1481 no . 4_565
H30 H39C 2.7897 no . 2_556
H30 H40A 3.1863 no . 2_556
H30 H51A 3.2605 no . 4_555
H30 H51C 3.0935 no . 4_555
H30 H60 3.3687 no . 3_666
H31 C14 3.4346 no . 4_565
H31 C15 3.0884 no . 4_565
H31 H14 3.1917 no . 4_565
H31 H15 2.5369 no . 4_565
H31 H39A 3.5758 no . 2_556
H31 H39C 2.8730 no . 2_556
H31 H59 3.0666 no . 3_666
H33 C21 3.2490 no . 3_566
H33 H21 2.3661 no . 3_566
H33 H22 3.4550 no . 3_566
H33 H39A 3.3693 no . 2_556
H34 C19 3.0680 no . 4_565
H34 C20 3.3238 no . 4_565
H34 C21 3.5282 no . 4_565
H34 C22 3.5558 no . 3_566
H34 C22 3.4893 no . 4_565
H34 C23 3.2167 no . 4_565
H34 C24 2.9891 no . 4_565
H34 H12 3.5703 no . 4_565
H34 H14 3.3128 no . 4_565
H34 H21 3.4408 no . 3_566
H34 H22 2.7584 no . 3_566
H34 H24 3.3452 no . 4_565
H35 C45 3.3625 no . 4_565
H35 C53 3.3851 no . 4_565
H35 H12 3.0961 no . 4_565
H35 H14 3.0637 no . 4_565
H35 H24 3.5052 no . 4_565
H35 H45 3.1304 no . 4_565
H35 H53A 2.8081 no . 4_565
H35 H53B 3.0848 no . 4_565
H36 C37 3.4474 no . 3_666
H36 C53 3.3291 no . 4_565
H36 H37 2.6787 no . 3_666
H36 H53A 2.7296 no . 4_565
H36 H53B 3.2187 no . 4_565
H36 H53C 3.5520 no . 4_565
H36 H58 3.3054 no . .
H36 H58 3.0519 no . 3_666
H36 H59 3.5867 no . 3_666
H37 C36 3.3548 no . 3_666
H37 C58 3.2741 no . 3_666
H37 C59 3.2551 no . 3_666
H37 H36 2.6787 no . 3_666
H37 H37 3.3367 no . 3_666
H37 H58 3.2738 no . .
H37 H58 2.8357 no . 3_666
H37 H59 2.8203 no . 3_666
H38 C13 3.4526 no . 3_566
H38 C14 3.5332 no . 3_566
H38 C15 3.3359 no . 3_566
H38 C16 3.0171 no . 3_566
H38 C17 2.8935 no . 3_566
H38 C18 3.1212 no . 3_566
H38 C20 3.3473 no . 3_566
H38 H16 3.4261 no . 3_566
H38 H17 3.2332 no . 3_566
H38 H18 3.5704 no . 3_566
H38 H20 2.4438 no . 3_566
H39A C20 3.4343 no . 3_566
H39A C21 3.5039 no . 3_566
H39A C39 3.4026 no . 2_556
H39A H8 3.4189 no . 2_556
H39A H20 2.9874 no . 3_566
H39A H21 3.1242 no . 3_566
H39A H31 3.5758 no . 2_556
H39A H33 3.3693 no . 2_556
H39A H39A 2.9873 no . 2_556
H39A H39B 2.9509 no . 2_556
H39B C39 2.9288 no . 2_556
H39B H8 3.5348 no . 2_556
H39B H39A 2.9509 no . 2_556
H39B H39B 2.2998 no . 2_556
H39B H39C 3.0983 no . 2_556
H39B H56B 3.1781 no . 1_545
H39C C30 2.9375 no . 2_556
H39C C31 2.9841 no . 2_556
H39C H8 3.2946 no . 2_556
H39C H30 2.7897 no . 2_556
H39C H31 2.8730 no . 2_556
H39C H39B 3.0983 no . 2_556
H40A C16 3.3660 no . 3_566
H40A C51 3.4970 no . 3_556
H40A H16 3.0986 no . 3_566
H40A H30 3.1863 no . 2_556
H40A H51A 2.6281 no . 3_556
H40A H56B 3.3286 no . 1_545
H40B C55 3.5351 no . 1_545
H40B C56 3.2840 no . 1_545
H40B H55A 3.4081 no . 1_545
H40B H55C 3.3165 no . 1_545
H40B H56B 2.4126 no . 1_545
H40C H17 3.4117 no . 3_566
H40C H55A 3.4952 no . 3_566
H42 C60 3.4514 no . 2_545
H42 H60 2.7205 no . 2_545
H42 H61 3.5095 no . 2_545
H45 C62 3.1681 no . 4_464
H45 C63 3.4581 no . 4_464
H45 H29 3.5303 no . 4_454
H45 H35 3.1304 no . 4_464
H45 H62 3.0729 no . 4_464
H45 H63 3.5842 no . 4_464
H46 C57 3.4340 no . 3_566
H46 H29 3.4024 no . 4_454
H46 H55B 3.5897 no . 4_464
H46 H56A 3.2548 no . 4_464
H46 H57A 2.4895 no . 3_566
H46 H57B 2.4895 no . 4_464
H47 H55A 2.9720 no . 3_566
H47 H57A 3.4269 no . 3_566
H47 H57B 3.4269 no . 4_464
H49 H61 3.2558 no . 1_545
H50A C55 3.5345 no . 1_545
H50A H55C 2.6187 no . 1_545
H50B H55C 3.1447 no . 1_545
H51A C40 3.4856 no . 3_556
H51A H16 2.8539 no . 1_545
H51A H30 3.2605 no . 4_454
H51A H40A 2.6281 no . 3_556
H51A H55C 3.5110 no . 1_545
H51B C16 3.5940 no . 1_545
H51B C55 3.4596 no . 1_545
H51B C61 3.4192 no . 1_545
H51B C62 3.3120 no . 1_545
H51B H16 2.6786 no . 1_545
H51B H55C 2.6106 no . 1_545
H51B H61 2.9969 no . 1_545
H51B H62 2.8125 no . 1_545
H51C C16 3.4400 no . 1_545
H51C H16 2.5229 no . 1_545
H51C H30 3.0935 no . 4_454
H51C H61 3.2551 no . 1_545
H53A C35 3.3803 no . 4_464
H53A C36 3.3411 no . 4_464
H53A H35 2.8081 no . 4_464
H53A H36 2.7296 no . 4_464
H53B C35 3.5058 no . 4_464
H53B C36 3.5724 no . 4_464
H53B C58 2.9985 no . 4_464
H53B C59 3.1847 no . 4_464
H53B C60 3.3701 no . 4_464
H53B C61 3.3996 no . 4_464
H53B C62 3.2392 no . 4_464
H53B C63 3.0438 no . 4_464
H53B H35 3.0848 no . 4_464
H53B H36 3.2187 no . 4_464
H53B H58 3.3914 no . 4_464
H53B H63 3.4814 no . 4_464
H53C C59 3.5113 no . 4_464
H53C H36 3.5520 no . 4_464
H54A C28 3.4990 no . 4_454
H54A C54 3.1909 no . 3_555
H54A C60 3.4747 no . 4_464
H54A C61 3.0213 no . 4_464
H54A C62 3.4485 no . 4_464
H54A H28 2.9435 no . 4_454
H54A H29 3.3901 no . 4_454
H54A H54A 3.3641 no . 3_555
H54A H54B 2.8979 no . 3_555
H54A H54C 2.8077 no . 3_555
H54A H61 2.9438 no . 4_464
H54B C29 3.5453 no . 4_454
H54B C54 3.1342 no . 3_555
H54B C60 3.5857 no . 2_545
H54B C61 3.4514 no . 2_545
H54B H28 3.5357 no . 4_454
H54B H29 3.2741 no . 4_454
H54B H54A 2.8979 no . 3_555
H54B H54B 3.2558 no . 3_555
H54B H54C 2.7431 no . 3_555
H54B H60 3.1069 no . 2_545
H54B H61 2.8461 no . 2_545
H54C C54 3.0510 no . 3_555
H54C H54A 2.8077 no . 3_555
H54C H54B 2.7431 no . 3_555
H54C H54C 3.0937 no . 3_555
H54C H61 3.4827 no . 2_545
H55A H23 3.0641 no . 3_566
H55A H40B 3.4081 no . 1_565
H55A H40C 3.4952 no . 3_566
H55A H47 2.9720 no . 3_566
H55B C23 3.3874 no . 3_566
H55B H17 3.3818 no . .
H55B H22 3.5348 no . 3_566
H55B H23 2.7816 no . 3_566
H55B H46 3.5897 no . 4_565
H55B H62 2.9990 no . .
H55C C50 3.2705 no . 1_565
H55C C51 3.4017 no . 1_565
H55C H28 3.4739 no . 1_565
H55C H40B 3.3165 no . 1_565
H55C H50A 2.6187 no . 1_565
H55C H50B 3.1447 no . 1_565
H55C H51A 3.5110 no . 1_565
H55C H51B 2.6106 no . 1_565
H55C H62 3.1983 no . .
H56A C28 3.2732 no . 1_565
H56A C29 3.2746 no . 1_565
H56A H28 3.1642 no . 1_565
H56A H29 3.1724 no . 1_565
H56A H46 3.2548 no . 4_565
H56B C40 3.2567 no . 1_565
H56B H39B 3.1781 no . 1_565
H56B H40A 3.3286 no . 1_565
H56B H40B 2.4126 no . 1_565
H57A C46 3.2800 no . 3_566
H57A H23 2.6757 no . 3_566
H57A H23 3.4140 no . 4_565
H57A H46 2.4895 no . 3_566
H57A H47 3.4269 no . 3_566
H57B C46 3.2800 no . 4_565
H57B H23 3.4140 no . 3_566
H57B H23 2.6757 no . 4_565
H57B H46 2.4895 no . 4_565
H57B H47 3.4269 no . 4_565
H58 C4 3.2021 no . .
H58 C36 3.2290 no . .
H58 C36 3.5482 no . 3_666
H58 C37 3.2174 no . .
H58 C37 3.4408 no . 3_666
H58 H4 2.6771 no . .
H58 H36 3.3054 no . .
H58 H36 3.0519 no . 3_666
H58 H37 3.2738 no . .
H58 H37 2.8357 no . 3_666
H58 H53B 3.3914 no . 4_565
H59 C5 3.5793 no . .
H59 C31 3.2269 no . 3_666
H59 C36 3.5625 no . 3_666
H59 C37 3.1215 no . 3_666
H59 H5 3.2435 no . .
H59 H15 3.0284 no . 2_555
H59 H31 3.0666 no . 3_666
H59 H36 3.5867 no . 3_666
H59 H37 2.8203 no . 3_666
H60 C29 3.5173 no . 3_666
H60 C30 3.2695 no . 3_666
H60 C42 3.4066 no . 2_565
H60 H30 3.3687 no . 3_666
H60 H42 2.7205 no . 2_565
H60 H54B 3.1069 no . 2_565
H61 C51 3.4814 no . 1_565
H61 C54 3.5864 no . 2_565
H61 H28 3.2882 no . 1_565
H61 H42 3.5095 no . 2_565
H61 H49 3.2558 no . 1_565
H61 H51B 2.9969 no . 1_565
H61 H51C 3.2551 no . 1_565
H61 H54A 2.9438 no . 4_565
H61 H54B 2.8461 no . 2_565
H61 H54C 3.4827 no . 2_565
H62 C55 3.5552 no . .
H62 H16 3.1856 no . .
H62 H17 3.1911 no . .
H62 H45 3.0729 no . 4_565
H62 H51B 2.8125 no . 1_565
H62 H55B 2.9990 no . .
H62 H55C 3.1983 no . .
H63 C17 3.2435 no . .
H63 C34 3.4420 no . .
H63 C35 3.4223 no . .
H63 H4 3.4974 no . .
H63 H17 3.0854 no . .
H63 H45 3.5842 no . 4_565
H63 H53B 3.4814 no . 4_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Fe(NHC)(LDPM)]'
_database_code_depnum_ccdc_archive 'CCDC 1028476'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FeNHC_NO_2

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H67 Cl2 Fe N5 O2 S2'
_chemical_formula_moiety         'C78 H67 Cl2 Fe N5 O2 S2'
_chemical_formula_weight         1297.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.53160(10)
_cell_length_b                   17.3689
_cell_length_c                   23.9404(2)
_cell_angle_alpha                73.322(4)
_cell_angle_beta                 84.257(4)
_cell_angle_gamma                79.592(4)
_cell_volume                     3338.07(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7786
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356.00
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.959

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            26248
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             14602
_reflns_number_gt                11063
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1453
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14602
_refine_ls_number_parameters     811
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0641P)²+1.5296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.04110(4) 0.008635(19) 0.800520(14) 0.02868(10) Uani 1.0 2 d . . .
Cl1 Cl -0.29198(15) 0.25283(7) 0.49818(7) 0.1112(5) Uani 1.0 2 d . . .
Cl2 Cl -0.13977(12) 0.09844(6) 0.48046(5) 0.0822(3) Uani 1.0 2 d . . .
S1 S -0.09468(7) -0.09908(3) 0.82817(3) 0.03208(13) Uani 1.0 2 d . . .
S2 S 0.13732(7) 0.12862(4) 0.76315(3) 0.03911(16) Uani 1.0 2 d . . .
O1 O 0.0987(3) -0.00433(15) 0.91658(9) 0.0596(6) Uani 1.0 2 d . . .
O2 O 0.2805(3) -0.09094(12) 0.75185(9) 0.0508(5) Uani 1.0 2 d . . .
N1 N -0.1631(2) 0.07121(11) 0.76236(8) 0.0261(4) Uani 1.0 2 d . . .
N2 N -0.3763(2) -0.09480(11) 0.78535(8) 0.0280(4) Uani 1.0 2 d . . .
N3 N -0.0416(2) 0.26399(11) 0.69890(8) 0.0290(4) Uani 1.0 2 d . . .
N4 N 0.0617(3) 0.00590(13) 0.86963(9) 0.0382(5) Uani 1.0 2 d . . .
N5 N 0.1784(3) -0.04494(12) 0.76614(9) 0.0350(5) Uani 1.0 2 d . . .
C1 C -0.2679(3) -0.05520(13) 0.79024(9) 0.0268(5) Uani 1.0 2 d . . .
C2 C -0.0327(3) 0.19049(13) 0.73019(10) 0.0297(5) Uani 1.0 2 d . . .
C3 C -0.2906(3) 0.03394(13) 0.76390(9) 0.0271(5) Uani 1.0 2 d . . .
C4 C -0.4361(3) 0.07680(14) 0.74352(11) 0.0346(5) Uani 1.0 2 d . . .
C5 C -0.4555(3) 0.16106(15) 0.72292(12) 0.0398(6) Uani 1.0 2 d . . .
C6 C -0.3242(3) 0.19885(15) 0.71985(11) 0.0382(6) Uani 1.0 2 d . . .
C7 C -0.1791(3) 0.15265(13) 0.73828(10) 0.0292(5) Uani 1.0 2 d . . .
C8 C -0.3530(3) -0.18033(13) 0.81229(9) 0.0280(5) Uani 1.0 2 d . . .
C9 C -0.4381(3) -0.21007(13) 0.86508(9) 0.0291(5) Uani 1.0 2 d . . .
C10 C -0.4140(3) -0.29389(14) 0.89161(10) 0.0334(5) Uani 1.0 2 d . . .
C11 C -0.3126(3) -0.34820(14) 0.86663(10) 0.0355(6) Uani 1.0 2 d . . .
C12 C -0.2342(3) -0.31683(14) 0.81341(10) 0.0352(5) Uani 1.0 2 d . . .
C13 C -0.2513(3) -0.23392(14) 0.78531(10) 0.0315(5) Uani 1.0 2 d . . .
C14 C -0.1648(3) -0.20093(14) 0.72679(10) 0.0331(5) Uani 1.0 2 d . . .
C15 C -0.0144(3) -0.25917(15) 0.71751(10) 0.0364(6) Uani 1.0 2 d . . .
C16 C -0.0053(4) -0.30742(17) 0.67989(12) 0.0471(7) Uani 1.0 2 d . . .
C17 C 0.1324(5) -0.3610(2) 0.67362(14) 0.0637(9) Uani 1.0 2 d . . .
C18 C 0.2619(5) -0.3668(3) 0.70435(16) 0.0684(10) Uani 1.0 2 d . . .
C19 C 0.2542(4) -0.3208(2) 0.74310(16) 0.0651(9) Uani 1.0 2 d . . .
C20 C 0.1173(4) -0.26736(18) 0.74976(14) 0.0504(7) Uani 1.0 2 d . . .
C21 C -0.2705(3) -0.17590(15) 0.67508(11) 0.0369(6) Uani 1.0 2 d . . .
C22 C -0.4124(4) -0.20411(18) 0.67645(12) 0.0469(7) Uani 1.0 2 d . . .
C23 C -0.5005(4) -0.1823(3) 0.62665(14) 0.0612(9) Uani 1.0 2 d . . .
C24 C -0.4465(4) -0.1331(3) 0.57527(14) 0.0660(9) Uani 1.0 2 d . . .
C25 C -0.3070(5) -0.1040(2) 0.57305(13) 0.0630(9) Uani 1.0 2 d . . .
C26 C -0.2201(4) -0.12483(18) 0.62263(12) 0.0502(7) Uani 1.0 2 d . . .
C27 C -0.5513(3) -0.14952(14) 0.89154(9) 0.0300(5) Uani 1.0 2 d . . .
C28 C -0.6793(3) -0.18960(14) 0.93311(10) 0.0337(5) Uani 1.0 2 d . . .
C29 C -0.6961(4) -0.19356(19) 0.99183(12) 0.0489(7) Uani 1.0 2 d . . .
C30 C -0.8138(4) -0.2331(3) 1.02735(14) 0.0669(10) Uani 1.0 2 d . . .
C31 C -0.9158(4) -0.2678(3) 1.00493(16) 0.0675(10) Uani 1.0 2 d . . .
C32 C -0.9040(4) -0.26242(19) 0.94641(15) 0.0579(8) Uani 1.0 2 d . . .
C33 C -0.7858(3) -0.22417(17) 0.91047(12) 0.0444(6) Uani 1.0 2 d . . .
C34 C -0.4609(3) -0.10059(14) 0.91706(10) 0.0319(5) Uani 1.0 2 d . . .
C35 C -0.4954(3) -0.01596(15) 0.90095(11) 0.0388(6) Uani 1.0 2 d . . .
C36 C -0.4098(4) 0.02997(18) 0.92203(13) 0.0493(7) Uani 1.0 2 d . . .
C37 C -0.2906(4) -0.00853(19) 0.96055(13) 0.0512(8) Uani 1.0 2 d . . .
C38 C -0.2555(4) -0.09219(19) 0.97689(12) 0.0478(7) Uani 1.0 2 d . . .
C39 C -0.3391(3) -0.13800(16) 0.95511(11) 0.0390(6) Uani 1.0 2 d . . .
C40 C -0.2832(4) -0.43908(16) 0.89667(12) 0.0483(7) Uani 1.0 2 d . . .
C41 C -0.4383(5) -0.47293(19) 0.91647(17) 0.0765(11) Uani 1.0 2 d . . .
C42 C -0.1722(6) -0.4585(2) 0.94624(17) 0.0896(14) Uani 1.0 2 d . . .
C43 C 0.0945(3) 0.30394(13) 0.68456(10) 0.0271(5) Uani 1.0 2 d . . .
C44 C 0.1631(3) 0.31414(13) 0.62756(10) 0.0294(5) Uani 1.0 2 d . . .
C45 C 0.2876(3) 0.35859(15) 0.61077(10) 0.0354(6) Uani 1.0 2 d . . .
C46 C 0.3446(3) 0.39489(16) 0.64798(11) 0.0377(6) Uani 1.0 2 d . . .
C47 C 0.2747(3) 0.38332(15) 0.70415(10) 0.0350(6) Uani 1.0 2 d . . .
C48 C 0.1488(3) 0.33885(13) 0.72319(10) 0.0293(5) Uani 1.0 2 d . . .
C49 C 0.0611(3) 0.33104(14) 0.78310(10) 0.0320(5) Uani 1.0 2 d . . .
C50 C 0.1614(3) 0.33808(14) 0.83009(10) 0.0327(5) Uani 1.0 2 d . . .
C51 C 0.2665(4) 0.27069(17) 0.85718(12) 0.0517(7) Uani 1.0 2 d . . .
C52 C 0.3555(5) 0.2718(2) 0.90183(14) 0.0653(9) Uani 1.0 2 d . . .
C53 C 0.3408(4) 0.3404(2) 0.92086(12) 0.0539(8) Uani 1.0 2 d . . .
C54 C 0.2379(4) 0.4073(2) 0.89452(13) 0.0521(8) Uani 1.0 2 d . . .
C55 C 0.1474(4) 0.40670(18) 0.84961(12) 0.0457(7) Uani 1.0 2 d . . .
C56 C -0.0993(3) 0.38538(16) 0.77800(10) 0.0375(6) Uani 1.0 2 d . . .
C57 C -0.1177(4) 0.46730(18) 0.74975(12) 0.0480(7) Uani 1.0 2 d . . .
C58 C -0.2702(5) 0.5150(3) 0.74880(14) 0.0682(10) Uani 1.0 2 d . . .
C59 C -0.3999(5) 0.4794(4) 0.77506(16) 0.0786(13) Uani 1.0 2 d . . .
C60 C -0.3828(4) 0.3995(4) 0.80118(15) 0.0780(13) Uani 1.0 2 d . . .
C61 C -0.2353(4) 0.3523(3) 0.80334(12) 0.0552(8) Uani 1.0 2 d . . .
C62 C 0.0950(3) 0.27696(14) 0.58627(10) 0.0331(5) Uani 1.0 2 d . . .
C63 C 0.1511(4) 0.18583(17) 0.59909(12) 0.0511(8) Uani 1.0 2 d . . .
C64 C 0.0387(6) 0.13496(19) 0.60499(13) 0.0716(11) Uani 1.0 2 d . . .
C65 C 0.0873(10) 0.0513(3) 0.61522(18) 0.118(3) Uani 1.0 2 d . . .
C66 C 0.2481(12) 0.0192(3) 0.6191(2) 0.141(4) Uani 1.0 2 d . . .
C67 C 0.3574(8) 0.0685(3) 0.61412(19) 0.118(3) Uani 1.0 2 d . . .
C68 C 0.3109(5) 0.1525(3) 0.60440(15) 0.0752(12) Uani 1.0 2 d . . .
C69 C 0.1189(3) 0.32269(15) 0.52256(10) 0.0353(6) Uani 1.0 2 d . . .
C70 C 0.2429(4) 0.29934(19) 0.48550(12) 0.0492(7) Uani 1.0 2 d . . .
C71 C 0.2620(5) 0.3461(3) 0.42875(14) 0.0645(10) Uani 1.0 2 d . . .
C72 C 0.1599(5) 0.4161(3) 0.40783(13) 0.0637(9) Uani 1.0 2 d . . .
C73 C 0.0346(5) 0.4398(2) 0.44232(13) 0.0597(8) Uani 1.0 2 d . . .
C74 C 0.0139(4) 0.39291(17) 0.49977(12) 0.0472(7) Uani 1.0 2 d . . .
C75 C 0.4733(4) 0.4486(2) 0.62633(12) 0.0523(8) Uani 1.0 2 d . . .
C76 C 0.6273(4) 0.4024(3) 0.6047(2) 0.0859(14) Uani 1.0 2 d . . .
C77 C 0.4177(4) 0.5218(2) 0.57623(17) 0.0711(10) Uani 1.0 2 d . . .
C78 C -0.1292(5) 0.2003(3) 0.46847(16) 0.0740(10) Uani 1.0 2 d . . .
H4 H -0.5222 0.0488 0.7436 0.0415 Uiso 1.0 2 calc R . .
H5 H -0.5563 0.1920 0.7112 0.0478 Uiso 1.0 2 calc R . .
H6 H -0.3335 0.2563 0.7051 0.0458 Uiso 1.0 2 calc R . .
H10 H -0.4690 -0.3143 0.9279 0.0401 Uiso 1.0 2 calc R . .
H12 H -0.1661 -0.3535 0.7954 0.0423 Uiso 1.0 2 calc R . .
H14 H -0.1285 -0.1502 0.7289 0.0397 Uiso 1.0 2 calc R . .
H16 H -0.0947 -0.3037 0.6580 0.0565 Uiso 1.0 2 calc R . .
H17 H 0.1364 -0.3940 0.6478 0.0764 Uiso 1.0 2 calc R . .
H18 H 0.3572 -0.4024 0.6991 0.0821 Uiso 1.0 2 calc R . .
H19 H 0.3436 -0.3259 0.7653 0.0782 Uiso 1.0 2 calc R . .
H20 H 0.1131 -0.2359 0.7766 0.0605 Uiso 1.0 2 calc R . .
H22 H -0.4505 -0.2387 0.7117 0.0563 Uiso 1.0 2 calc R . .
H23 H -0.5987 -0.2016 0.6284 0.0735 Uiso 1.0 2 calc R . .
H24 H -0.5060 -0.1194 0.5413 0.0792 Uiso 1.0 2 calc R . .
H25 H -0.2696 -0.0695 0.5376 0.0756 Uiso 1.0 2 calc R . .
H26 H -0.1238 -0.1038 0.6208 0.0602 Uiso 1.0 2 calc R . .
H27 H -0.6091 -0.1094 0.8582 0.0360 Uiso 1.0 2 calc R . .
H29 H -0.6273 -0.1693 1.0081 0.0587 Uiso 1.0 2 calc R . .
H30 H -0.8235 -0.2360 1.0678 0.0803 Uiso 1.0 2 calc R . .
H31 H -0.9941 -0.2954 1.0297 0.0810 Uiso 1.0 2 calc R . .
H32 H -0.9765 -0.2848 0.9304 0.0695 Uiso 1.0 2 calc R . .
H33 H -0.7773 -0.2215 0.8701 0.0533 Uiso 1.0 2 calc R . .
H35 H -0.5785 0.0109 0.8752 0.0465 Uiso 1.0 2 calc R . .
H36 H -0.4331 0.0877 0.9100 0.0591 Uiso 1.0 2 calc R . .
H37 H -0.2334 0.0226 0.9756 0.0614 Uiso 1.0 2 calc R . .
H38 H -0.1737 -0.1188 1.0032 0.0574 Uiso 1.0 2 calc R . .
H39 H -0.3127 -0.1957 0.9664 0.0468 Uiso 1.0 2 calc R . .
H40 H -0.2276 -0.4666 0.8671 0.0580 Uiso 1.0 2 calc R . .
H41A H -0.5019 -0.4636 0.8826 0.0918 Uiso 1.0 2 calc R . .
H41B H -0.4986 -0.4455 0.9443 0.0918 Uiso 1.0 2 calc R . .
H41C H -0.4142 -0.5315 0.9353 0.0918 Uiso 1.0 2 calc R . .
H42A H -0.2198 -0.4295 0.9750 0.1075 Uiso 1.0 2 calc R . .
H42B H -0.0695 -0.4413 0.9308 0.1075 Uiso 1.0 2 calc R . .
H42C H -0.1556 -0.5173 0.9649 0.1075 Uiso 1.0 2 calc R . .
H45 H 0.3359 0.3646 0.5726 0.0425 Uiso 1.0 2 calc R . .
H47 H 0.3137 0.4063 0.7305 0.0420 Uiso 1.0 2 calc R . .
H49 H 0.0369 0.2742 0.7963 0.0383 Uiso 1.0 2 calc R . .
H51 H 0.2779 0.2225 0.8449 0.0620 Uiso 1.0 2 calc R . .
H52 H 0.4277 0.2246 0.9196 0.0783 Uiso 1.0 2 calc R . .
H53 H 0.4016 0.3410 0.9519 0.0647 Uiso 1.0 2 calc R . .
H54 H 0.2276 0.4553 0.9070 0.0625 Uiso 1.0 2 calc R . .
H55 H 0.0750 0.4540 0.8321 0.0548 Uiso 1.0 2 calc R . .
H57 H -0.0281 0.4915 0.7310 0.0575 Uiso 1.0 2 calc R . .
H58 H -0.2833 0.5718 0.7300 0.0818 Uiso 1.0 2 calc R . .
H59 H -0.5025 0.5118 0.7746 0.0943 Uiso 1.0 2 calc R . .
H60 H -0.4737 0.3753 0.8184 0.0936 Uiso 1.0 2 calc R . .
H61 H -0.2253 0.2957 0.8225 0.0662 Uiso 1.0 2 calc R . .
H62 H -0.0230 0.2839 0.5950 0.0398 Uiso 1.0 2 calc R . .
H64 H -0.0714 0.1572 0.6020 0.0859 Uiso 1.0 2 calc R . .
H65 H 0.0105 0.0164 0.6195 0.1415 Uiso 1.0 2 calc R . .
H66 H 0.2816 -0.0378 0.6254 0.1697 Uiso 1.0 2 calc R . .
H67 H 0.4672 0.0458 0.6172 0.1417 Uiso 1.0 2 calc R . .
H68 H 0.3886 0.1865 0.6015 0.0902 Uiso 1.0 2 calc R . .
H70 H 0.3155 0.2505 0.4995 0.0590 Uiso 1.0 2 calc R . .
H71 H 0.3474 0.3292 0.4041 0.0773 Uiso 1.0 2 calc R . .
H72 H 0.1759 0.4486 0.3690 0.0764 Uiso 1.0 2 calc R . .
H73 H -0.0384 0.4881 0.4273 0.0716 Uiso 1.0 2 calc R . .
H74 H -0.0740 0.4095 0.5236 0.0567 Uiso 1.0 2 calc R . .
H75 H 0.4985 0.4683 0.6593 0.0627 Uiso 1.0 2 calc R . .
H76A H 0.6046 0.3832 0.5721 0.1031 Uiso 1.0 2 calc R . .
H76B H 0.6687 0.3557 0.6366 0.1031 Uiso 1.0 2 calc R . .
H76C H 0.7070 0.4389 0.5916 0.1031 Uiso 1.0 2 calc R . .
H77A H 0.3221 0.5541 0.5892 0.0854 Uiso 1.0 2 calc R . .
H77B H 0.3927 0.5033 0.5436 0.0854 Uiso 1.0 2 calc R . .
H77C H 0.5025 0.5553 0.5635 0.0854 Uiso 1.0 2 calc R . .
H78A H -0.1202 0.2259 0.4259 0.0888 Uiso 1.0 2 calc R . .
H78B H -0.0313 0.2050 0.4854 0.0888 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 S1 2.2802(7) yes . .
Fe1 S2 2.2844(8) yes . .
Fe1 N1 2.0287(17) yes . .
Fe1 N4 1.667(3) yes . .
Fe1 N5 1.664(2) yes . .
Cl1 C78 1.728(4) yes . .
Cl2 C78 1.726(5) yes . .
S1 C1 1.748(3) yes . .
S2 C2 1.750(2) yes . .
O1 N4 1.154(4) yes . .
O2 N5 1.166(3) yes . .
N1 C3 1.355(3) yes . .
N1 C7 1.353(3) yes . .
N2 C1 1.280(4) yes . .
N2 C8 1.425(3) yes . .
N3 C2 1.274(3) yes . .
N3 C43 1.422(3) yes . .
C1 C3 1.479(3) yes . .
C2 C7 1.485(4) yes . .
C3 C4 1.383(3) yes . .
C4 C5 1.388(4) yes . .
C5 C6 1.382(4) yes . .
C6 C7 1.385(3) yes . .
C8 C9 1.403(3) yes . .
C8 C13 1.406(4) yes . .
C9 C10 1.397(3) yes . .
C9 C27 1.528(4) yes . .
C10 C11 1.386(4) yes . .
C11 C12 1.389(4) yes . .
C11 C40 1.521(4) yes . .
C12 C13 1.391(3) yes . .
C13 C14 1.524(3) yes . .
C14 C15 1.524(4) yes . .
C14 C21 1.519(4) yes . .
C15 C16 1.384(5) yes . .
C15 C20 1.389(5) yes . .
C16 C17 1.385(5) yes . .
C17 C18 1.361(6) yes . .
C18 C19 1.377(6) yes . .
C19 C20 1.381(5) yes . .
C21 C22 1.380(5) yes . .
C21 C26 1.393(4) yes . .
C22 C23 1.396(5) yes . .
C23 C24 1.371(5) yes . .
C24 C25 1.366(6) yes . .
C25 C26 1.386(5) yes . .
C27 C28 1.525(3) yes . .
C27 C34 1.523(4) yes . .
C28 C29 1.382(4) yes . .
C28 C33 1.401(5) yes . .
C29 C30 1.395(5) yes . .
C30 C31 1.370(6) yes . .
C31 C32 1.372(6) yes . .
C32 C33 1.392(4) yes . .
C34 C35 1.392(4) yes . .
C34 C39 1.392(4) yes . .
C35 C36 1.393(5) yes . .
C36 C37 1.386(4) yes . .
C37 C38 1.376(5) yes . .
C38 C39 1.390(5) yes . .
C40 C41 1.522(6) yes . .
C40 C42 1.516(6) yes . .
C43 C44 1.405(4) yes . .
C43 C48 1.395(4) yes . .
C44 C45 1.385(4) yes . .
C44 C62 1.532(4) yes . .
C45 C46 1.395(5) yes . .
C46 C47 1.390(4) yes . .
C46 C75 1.524(5) yes . .
C47 C48 1.399(4) yes . .
C48 C49 1.532(4) yes . .
C49 C50 1.524(4) yes . .
C49 C56 1.509(4) yes . .
C50 C51 1.377(4) yes . .
C50 C55 1.382(5) yes . .
C51 C52 1.378(5) yes . .
C52 C53 1.375(6) yes . .
C53 C54 1.357(4) yes . .
C54 C55 1.388(5) yes . .
C56 C57 1.377(4) yes . .
C56 C61 1.394(4) yes . .
C57 C58 1.409(5) yes . .
C58 C59 1.374(6) yes . .
C59 C60 1.336(7) yes . .
C60 C61 1.369(5) yes . .
C62 C63 1.518(4) yes . .
C62 C69 1.516(3) yes . .
C63 C64 1.389(6) yes . .
C63 C68 1.385(6) yes . .
C64 C65 1.393(6) yes . .
C65 C66 1.386(12) yes . .
C66 C67 1.351(11) yes . .
C67 C68 1.398(7) yes . .
C69 C70 1.391(4) yes . .
C69 C74 1.382(4) yes . .
C70 C71 1.379(4) yes . .
C71 C72 1.357(5) yes . .
C72 C73 1.362(5) yes . .
C73 C74 1.395(4) yes . .
C75 C76 1.536(5) yes . .
C75 C77 1.517(5) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C14 H14 1.000 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 1.000 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 1.000 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C49 H49 1.000 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 1.000 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 1.000 no . .
C76 H76A 0.980 no . .
C76 H76B 0.980 no . .
C76 H76C 0.980 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.990 no . .
C78 H78B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 Fe1 S2 169.49(3) yes . . .
S1 Fe1 N1 84.68(6) yes . . .
S1 Fe1 N4 92.20(8) yes . . .
S1 Fe1 N5 88.85(8) yes . . .
S2 Fe1 N1 84.89(6) yes . . .
S2 Fe1 N4 93.82(8) yes . . .
S2 Fe1 N5 95.50(8) yes . . .
N1 Fe1 N4 118.14(9) yes . . .
N1 Fe1 N5 121.30(10) yes . . .
N4 Fe1 N5 120.37(10) yes . . .
Fe1 S1 C1 99.61(8) yes . . .
Fe1 S2 C2 99.87(8) yes . . .
Fe1 N1 C3 121.16(14) yes . . .
Fe1 N1 C7 120.49(16) yes . . .
C3 N1 C7 118.19(17) yes . . .
C1 N2 C8 117.64(18) yes . . .
C2 N3 C43 121.78(18) yes . . .
Fe1 N4 O1 168.9(2) yes . . .
Fe1 N5 O2 168.03(19) yes . . .
S1 C1 N2 124.27(16) yes . . .
S1 C1 C3 116.87(18) yes . . .
N2 C1 C3 118.83(19) yes . . .
S2 C2 N3 126.23(19) yes . . .
S2 C2 C7 116.56(15) yes . . .
N3 C2 C7 117.18(19) yes . . .
N1 C3 C1 116.51(18) yes . . .
N1 C3 C4 122.1(2) yes . . .
C1 C3 C4 121.3(2) yes . . .
C3 C4 C5 119.4(3) yes . . .
C4 C5 C6 118.3(2) yes . . .
C5 C6 C7 119.8(3) yes . . .
N1 C7 C2 117.16(18) yes . . .
N1 C7 C6 121.8(3) yes . . .
C2 C7 C6 121.0(2) yes . . .
N2 C8 C9 118.6(2) yes . . .
N2 C8 C13 120.55(18) yes . . .
C9 C8 C13 120.8(2) yes . . .
C8 C9 C10 118.5(2) yes . . .
C8 C9 C27 118.73(18) yes . . .
C10 C9 C27 122.77(19) yes . . .
C9 C10 C11 122.1(2) yes . . .
C10 C11 C12 117.8(2) yes . . .
C10 C11 C40 121.8(2) yes . . .
C12 C11 C40 120.4(3) yes . . .
C11 C12 C13 122.7(3) yes . . .
C8 C13 C12 118.0(2) yes . . .
C8 C13 C14 120.16(19) yes . . .
C12 C13 C14 121.8(3) yes . . .
C13 C14 C15 111.50(17) yes . . .
C13 C14 C21 113.9(2) yes . . .
C15 C14 C21 111.9(3) yes . . .
C14 C15 C16 122.6(3) yes . . .
C14 C15 C20 119.3(3) yes . . .
C16 C15 C20 118.1(3) yes . . .
C15 C16 C17 121.0(3) yes . . .
C16 C17 C18 120.3(4) yes . . .
C17 C18 C19 119.8(4) yes . . .
C18 C19 C20 120.3(4) yes . . .
C15 C20 C19 120.6(4) yes . . .
C14 C21 C22 123.2(2) yes . . .
C14 C21 C26 119.1(3) yes . . .
C22 C21 C26 117.6(3) yes . . .
C21 C22 C23 120.7(3) yes . . .
C22 C23 C24 120.5(4) yes . . .
C23 C24 C25 119.8(4) yes . . .
C24 C25 C26 119.8(3) yes . . .
C21 C26 C25 121.6(3) yes . . .
C9 C27 C28 112.1(2) yes . . .
C9 C27 C34 111.77(19) yes . . .
C28 C27 C34 114.4(2) yes . . .
C27 C28 C29 123.6(3) yes . . .
C27 C28 C33 118.2(3) yes . . .
C29 C28 C33 118.2(3) yes . . .
C28 C29 C30 120.2(4) yes . . .
C29 C30 C31 121.1(4) yes . . .
C30 C31 C32 119.5(3) yes . . .
C31 C32 C33 120.1(4) yes . . .
C28 C33 C32 120.8(3) yes . . .
C27 C34 C35 120.1(2) yes . . .
C27 C34 C39 121.8(3) yes . . .
C35 C34 C39 118.1(3) yes . . .
C34 C35 C36 120.9(3) yes . . .
C35 C36 C37 120.0(3) yes . . .
C36 C37 C38 119.6(4) yes . . .
C37 C38 C39 120.4(3) yes . . .
C34 C39 C38 120.9(3) yes . . .
C11 C40 C41 112.0(3) yes . . .
C11 C40 C42 111.1(3) yes . . .
C41 C40 C42 112.2(3) yes . . .
N3 C43 C44 117.2(3) yes . . .
N3 C43 C48 121.7(2) yes . . .
C44 C43 C48 120.8(3) yes . . .
C43 C44 C45 118.6(3) yes . . .
C43 C44 C62 118.6(2) yes . . .
C45 C44 C62 122.8(2) yes . . .
C44 C45 C46 122.3(3) yes . . .
C45 C46 C47 117.6(3) yes . . .
C45 C46 C75 120.6(3) yes . . .
C47 C46 C75 121.6(3) yes . . .
C46 C47 C48 122.1(3) yes . . .
C43 C48 C47 118.5(3) yes . . .
C43 C48 C49 118.3(2) yes . . .
C47 C48 C49 123.1(3) yes . . .
C48 C49 C50 114.4(2) yes . . .
C48 C49 C56 111.12(18) yes . . .
C50 C49 C56 114.2(3) yes . . .
C49 C50 C51 118.3(3) yes . . .
C49 C50 C55 124.0(2) yes . . .
C51 C50 C55 117.6(3) yes . . .
C50 C51 C52 121.2(3) yes . . .
C51 C52 C53 120.7(3) yes . . .
C52 C53 C54 118.7(4) yes . . .
C53 C54 C55 121.0(4) yes . . .
C50 C55 C54 120.7(3) yes . . .
C49 C56 C57 122.7(3) yes . . .
C49 C56 C61 119.3(3) yes . . .
C57 C56 C61 117.9(3) yes . . .
C56 C57 C58 119.6(3) yes . . .
C57 C58 C59 120.0(4) yes . . .
C58 C59 C60 120.4(4) yes . . .
C59 C60 C61 120.5(4) yes . . .
C56 C61 C60 121.5(4) yes . . .
C44 C62 C63 112.2(2) yes . . .
C44 C62 C69 112.7(2) yes . . .
C63 C62 C69 113.6(3) yes . . .
C62 C63 C64 118.8(3) yes . . .
C62 C63 C68 121.8(3) yes . . .
C64 C63 C68 119.4(3) yes . . .
C63 C64 C65 120.0(5) yes . . .
C64 C65 C66 119.8(6) yes . . .
C65 C66 C67 120.2(5) yes . . .
C66 C67 C68 120.8(6) yes . . .
C63 C68 C67 119.8(5) yes . . .
C62 C69 C70 124.0(2) yes . . .
C62 C69 C74 118.6(3) yes . . .
C70 C69 C74 117.4(3) yes . . .
C69 C70 C71 120.9(3) yes . . .
C70 C71 C72 120.6(4) yes . . .
C71 C72 C73 120.2(3) yes . . .
C72 C73 C74 119.6(3) yes . . .
C69 C74 C73 121.2(3) yes . . .
C46 C75 C76 112.2(3) yes . . .
C46 C75 C77 111.4(3) yes . . .
C76 C75 C77 107.4(3) yes . . .
Cl1 C78 Cl2 113.5(3) yes . . .
C3 C4 H4 120.279 no . . .
C5 C4 H4 120.288 no . . .
C4 C5 H5 120.827 no . . .
C6 C5 H5 120.829 no . . .
C5 C6 H6 120.098 no . . .
C7 C6 H6 120.097 no . . .
C9 C10 H10 118.959 no . . .
C11 C10 H10 118.953 no . . .
C11 C12 H12 118.632 no . . .
C13 C12 H12 118.621 no . . .
C13 C14 H14 106.292 no . . .
C15 C14 H14 106.295 no . . .
C21 C14 H14 106.295 no . . .
C15 C16 H16 119.526 no . . .
C17 C16 H16 119.523 no . . .
C16 C17 H17 119.881 no . . .
C18 C17 H17 119.868 no . . .
C17 C18 H18 120.088 no . . .
C19 C18 H18 120.098 no . . .
C18 C19 H19 119.845 no . . .
C20 C19 H19 119.861 no . . .
C15 C20 H20 119.720 no . . .
C19 C20 H20 119.716 no . . .
C21 C22 H22 119.669 no . . .
C23 C22 H22 119.661 no . . .
C22 C23 H23 119.749 no . . .
C24 C23 H23 119.757 no . . .
C23 C24 H24 120.097 no . . .
C25 C24 H24 120.095 no . . .
C24 C25 H25 120.090 no . . .
C26 C25 H25 120.090 no . . .
C21 C26 H26 119.201 no . . .
C25 C26 H26 119.210 no . . .
C9 C27 H27 105.958 no . . .
C28 C27 H27 105.951 no . . .
C34 C27 H27 105.947 no . . .
C28 C29 H29 119.913 no . . .
C30 C29 H29 119.894 no . . .
C29 C30 H30 119.447 no . . .
C31 C30 H30 119.456 no . . .
C30 C31 H31 120.232 no . . .
C32 C31 H31 120.243 no . . .
C31 C32 H32 119.924 no . . .
C33 C32 H32 119.944 no . . .
C28 C33 H33 119.600 no . . .
C32 C33 H33 119.607 no . . .
C34 C35 H35 119.537 no . . .
C36 C35 H35 119.546 no . . .
C35 C36 H36 119.971 no . . .
C37 C36 H36 119.984 no . . .
C36 C37 H37 120.210 no . . .
C38 C37 H37 120.216 no . . .
C37 C38 H38 119.809 no . . .
C39 C38 H38 119.792 no . . .
C34 C39 H39 119.523 no . . .
C38 C39 H39 119.529 no . . .
C11 C40 H40 107.083 no . . .
C41 C40 H40 107.078 no . . .
C42 C40 H40 107.081 no . . .
C40 C41 H41A 109.470 no . . .
C40 C41 H41B 109.476 no . . .
C40 C41 H41C 109.467 no . . .
H41A C41 H41B 109.469 no . . .
H41A C41 H41C 109.469 no . . .
H41B C41 H41C 109.475 no . . .
C40 C42 H42A 109.474 no . . .
C40 C42 H42B 109.470 no . . .
C40 C42 H42C 109.466 no . . .
H42A C42 H42B 109.476 no . . .
H42A C42 H42C 109.477 no . . .
H42B C42 H42C 109.464 no . . .
C44 C45 H45 118.839 no . . .
C46 C45 H45 118.833 no . . .
C46 C47 H47 118.936 no . . .
C48 C47 H47 118.923 no . . .
C48 C49 H49 105.398 no . . .
C50 C49 H49 105.385 no . . .
C56 C49 H49 105.396 no . . .
C50 C51 H51 119.386 no . . .
C52 C51 H51 119.395 no . . .
C51 C52 H52 119.632 no . . .
C53 C52 H52 119.646 no . . .
C52 C53 H53 120.639 no . . .
C54 C53 H53 120.654 no . . .
C53 C54 H54 119.506 no . . .
C55 C54 H54 119.500 no . . .
C50 C55 H55 119.620 no . . .
C54 C55 H55 119.634 no . . .
C56 C57 H57 120.177 no . . .
C58 C57 H57 120.186 no . . .
C57 C58 H58 120.010 no . . .
C59 C58 H58 120.001 no . . .
C58 C59 H59 119.805 no . . .
C60 C59 H59 119.804 no . . .
C59 C60 H60 119.739 no . . .
C61 C60 H60 119.754 no . . .
C56 C61 H61 119.248 no . . .
C60 C61 H61 119.252 no . . .
C44 C62 H62 105.876 no . . .
C63 C62 H62 105.875 no . . .
C69 C62 H62 105.881 no . . .
C63 C64 H64 120.001 no . . .
C65 C64 H64 119.999 no . . .
C64 C65 H65 120.093 no . . .
C66 C65 H65 120.086 no . . .
C65 C66 H66 119.891 no . . .
C67 C66 H66 119.891 no . . .
C66 C67 H67 119.592 no . . .
C68 C67 H67 119.594 no . . .
C63 C68 H68 120.128 no . . .
C67 C68 H68 120.121 no . . .
C69 C70 H70 119.573 no . . .
C71 C70 H70 119.570 no . . .
C70 C71 H71 119.682 no . . .
C72 C71 H71 119.676 no . . .
C71 C72 H72 119.896 no . . .
C73 C72 H72 119.899 no . . .
C72 C73 H73 120.172 no . . .
C74 C73 H73 120.178 no . . .
C69 C74 H74 119.407 no . . .
C73 C74 H74 119.413 no . . .
C46 C75 H75 108.600 no . . .
C76 C75 H75 108.601 no . . .
C77 C75 H75 108.619 no . . .
C75 C76 H76A 109.468 no . . .
C75 C76 H76B 109.473 no . . .
C75 C76 H76C 109.472 no . . .
H76A C76 H76B 109.467 no . . .
H76A C76 H76C 109.465 no . . .
H76B C76 H76C 109.481 no . . .
C75 C77 H77A 109.471 no . . .
C75 C77 H77B 109.472 no . . .
C75 C77 H77C 109.472 no . . .
H77A C77 H77B 109.474 no . . .
H77A C77 H77C 109.470 no . . .
H77B C77 H77C 109.468 no . . .
Cl1 C78 H78A 108.871 no . . .
Cl1 C78 H78B 108.865 no . . .
Cl2 C78 H78A 108.878 no . . .
Cl2 C78 H78B 108.876 no . . .
H78A C78 H78B 107.714 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Fe1 N1 C3 -1.90(13) no . . . .
S1 Fe1 N1 C7 173.37(14) no . . . .
N1 Fe1 S1 C1 6.50(7) no . . . .
N4 Fe1 S1 C1 124.56(7) no . . . .
N5 Fe1 S1 C1 -115.09(8) no . . . .
S2 Fe1 N1 C3 176.83(14) no . . . .
S2 Fe1 N1 C7 -7.90(13) no . . . .
N1 Fe1 S2 C2 1.78(7) no . . . .
N4 Fe1 S2 C2 -116.16(7) no . . . .
N5 Fe1 S2 C2 122.81(8) no . . . .
N4 Fe1 N1 C3 -91.56(17) no . . . .
N4 Fe1 N1 C7 83.71(16) no . . . .
N5 Fe1 N1 C3 83.50(16) no . . . .
N5 Fe1 N1 C7 -101.23(16) no . . . .
Fe1 S1 C1 N2 170.63(16) no . . . .
Fe1 S1 C1 C3 -11.25(15) no . . . .
Fe1 S2 C2 N3 -174.80(19) no . . . .
Fe1 S2 C2 C7 3.41(17) no . . . .
Fe1 N1 C3 C1 -5.0(3) no . . . .
Fe1 N1 C3 C4 173.24(13) no . . . .
Fe1 N1 C7 C2 12.2(3) no . . . .
Fe1 N1 C7 C6 -170.11(15) no . . . .
C3 N1 C7 C2 -172.39(18) no . . . .
C3 N1 C7 C6 5.3(4) no . . . .
C7 N1 C3 C1 179.63(18) no . . . .
C7 N1 C3 C4 -2.1(4) no . . . .
C1 N2 C8 C9 103.0(3) no . . . .
C1 N2 C8 C13 -79.3(3) no . . . .
C8 N2 C1 S1 -0.5(3) no . . . .
C8 N2 C1 C3 -178.60(17) no . . . .
C2 N3 C43 C44 104.3(3) no . . . .
C2 N3 C43 C48 -81.9(3) no . . . .
C43 N3 C2 S2 3.2(4) no . . . .
C43 N3 C2 C7 -174.97(19) no . . . .
S1 C1 C3 N1 11.6(3) no . . . .
S1 C1 C3 C4 -166.68(15) no . . . .
N2 C1 C3 N1 -170.20(19) no . . . .
N2 C1 C3 C4 11.6(3) no . . . .
S2 C2 C7 N1 -9.9(3) no . . . .
S2 C2 C7 C6 172.40(16) no . . . .
N3 C2 C7 N1 168.5(2) no . . . .
N3 C2 C7 C6 -9.2(4) no . . . .
N1 C3 C4 C5 -2.7(4) no . . . .
C1 C3 C4 C5 175.46(19) no . . . .
C3 C4 C5 C6 4.3(4) no . . . .
C4 C5 C6 C7 -1.3(4) no . . . .
C5 C6 C7 N1 -3.6(4) no . . . .
C5 C6 C7 C2 174.0(3) no . . . .
N2 C8 C9 C10 -179.51(19) no . . . .
N2 C8 C9 C27 -0.3(4) no . . . .
N2 C8 C13 C12 -179.5(2) no . . . .
N2 C8 C13 C14 -0.0(4) no . . . .
C9 C8 C13 C12 -1.9(4) no . . . .
C9 C8 C13 C14 177.6(2) no . . . .
C13 C8 C9 C10 2.9(4) no . . . .
C13 C8 C9 C27 -177.9(2) no . . . .
C8 C9 C10 C11 -1.8(4) no . . . .
C8 C9 C27 C28 157.5(2) no . . . .
C8 C9 C27 C34 -72.6(3) no . . . .
C10 C9 C27 C28 -23.4(3) no . . . .
C10 C9 C27 C34 106.6(3) no . . . .
C27 C9 C10 C11 179.1(2) no . . . .
C9 C10 C11 C12 -0.3(4) no . . . .
C9 C10 C11 C40 178.1(3) no . . . .
C10 C11 C12 C13 1.3(4) no . . . .
C10 C11 C40 C41 50.2(4) no . . . .
C10 C11 C40 C42 -76.1(4) no . . . .
C12 C11 C40 C41 -131.5(3) no . . . .
C12 C11 C40 C42 102.2(3) no . . . .
C40 C11 C12 C13 -177.1(3) no . . . .
C11 C12 C13 C8 -0.2(4) no . . . .
C11 C12 C13 C14 -179.7(3) no . . . .
C8 C13 C14 C15 155.9(2) no . . . .
C8 C13 C14 C21 -76.2(3) no . . . .
C12 C13 C14 C15 -24.6(4) no . . . .
C12 C13 C14 C21 103.2(3) no . . . .
C13 C14 C15 C16 105.1(3) no . . . .
C13 C14 C15 C20 -72.0(3) no . . . .
C13 C14 C21 C22 -20.7(4) no . . . .
C13 C14 C21 C26 162.2(2) no . . . .
C15 C14 C21 C22 106.9(3) no . . . .
C15 C14 C21 C26 -70.2(3) no . . . .
C21 C14 C15 C16 -23.8(3) no . . . .
C21 C14 C15 C20 159.10(19) no . . . .
C14 C15 C16 C17 -178.47(19) no . . . .
C14 C15 C20 C19 178.8(2) no . . . .
C16 C15 C20 C19 1.6(4) no . . . .
C20 C15 C16 C17 -1.4(4) no . . . .
C15 C16 C17 C18 -0.4(5) no . . . .
C16 C17 C18 C19 1.9(5) no . . . .
C17 C18 C19 C20 -1.7(5) no . . . .
C18 C19 C20 C15 -0.1(5) no . . . .
C14 C21 C22 C23 -176.7(3) no . . . .
C14 C21 C26 C25 176.1(3) no . . . .
C22 C21 C26 C25 -1.2(4) no . . . .
C26 C21 C22 C23 0.5(4) no . . . .
C21 C22 C23 C24 0.8(5) no . . . .
C22 C23 C24 C25 -1.3(6) no . . . .
C23 C24 C25 C26 0.5(6) no . . . .
C24 C25 C26 C21 0.7(5) no . . . .
C9 C27 C28 C29 118.2(3) no . . . .
C9 C27 C28 C33 -61.9(3) no . . . .
C9 C27 C34 C35 127.83(18) no . . . .
C9 C27 C34 C39 -49.9(3) no . . . .
C28 C27 C34 C35 -103.5(2) no . . . .
C28 C27 C34 C39 78.8(3) no . . . .
C34 C27 C28 C29 -10.4(3) no . . . .
C34 C27 C28 C33 169.51(16) no . . . .
C27 C28 C29 C30 -178.40(19) no . . . .
C27 C28 C33 C32 179.25(18) no . . . .
C29 C28 C33 C32 -0.8(4) no . . . .
C33 C28 C29 C30 1.7(4) no . . . .
C28 C29 C30 C31 -0.7(5) no . . . .
C29 C30 C31 C32 -1.2(5) no . . . .
C30 C31 C32 C33 2.0(5) no . . . .
C31 C32 C33 C28 -1.0(4) no . . . .
C27 C34 C35 C36 -177.46(18) no . . . .
C27 C34 C39 C38 178.50(18) no . . . .
C35 C34 C39 C38 0.7(4) no . . . .
C39 C34 C35 C36 0.4(4) no . . . .
C34 C35 C36 C37 -1.4(4) no . . . .
C35 C36 C37 C38 1.2(4) no . . . .
C36 C37 C38 C39 -0.1(4) no . . . .
C37 C38 C39 C34 -0.8(4) no . . . .
N3 C43 C44 C45 174.83(15) no . . . .
N3 C43 C44 C62 -4.1(3) no . . . .
N3 C43 C48 C47 -174.45(15) no . . . .
N3 C43 C48 C49 1.9(3) no . . . .
C44 C43 C48 C47 -0.9(3) no . . . .
C44 C43 C48 C49 175.45(16) no . . . .
C48 C43 C44 C45 1.0(3) no . . . .
C48 C43 C44 C62 -177.93(16) no . . . .
C43 C44 C45 C46 -1.4(3) no . . . .
C43 C44 C62 C63 -77.7(3) no . . . .
C43 C44 C62 C69 152.59(17) no . . . .
C45 C44 C62 C63 103.4(3) no . . . .
C45 C44 C62 C69 -26.3(3) no . . . .
C62 C44 C45 C46 177.43(17) no . . . .
C44 C45 C46 C47 1.7(4) no . . . .
C44 C45 C46 C75 -175.38(18) no . . . .
C45 C46 C47 C48 -1.6(4) no . . . .
C45 C46 C75 C76 -59.5(3) no . . . .
C45 C46 C75 C77 60.9(3) no . . . .
C47 C46 C75 C76 123.5(3) no . . . .
C47 C46 C75 C77 -116.1(3) no . . . .
C75 C46 C47 C48 175.46(19) no . . . .
C46 C47 C48 C43 1.2(3) no . . . .
C46 C47 C48 C49 -174.91(18) no . . . .
C43 C48 C49 C50 156.07(17) no . . . .
C43 C48 C49 C56 -72.9(3) no . . . .
C47 C48 C49 C50 -27.8(3) no . . . .
C47 C48 C49 C56 103.3(3) no . . . .
C48 C49 C50 C51 -80.3(3) no . . . .
C48 C49 C50 C55 103.4(3) no . . . .
C48 C49 C56 C57 -52.6(4) no . . . .
C48 C49 C56 C61 128.2(3) no . . . .
C50 C49 C56 C57 78.6(3) no . . . .
C50 C49 C56 C61 -100.6(3) no . . . .
C56 C49 C50 C51 150.15(19) no . . . .
C56 C49 C50 C55 -26.1(3) no . . . .
C49 C50 C51 C52 -177.0(2) no . . . .
C49 C50 C55 C54 176.99(19) no . . . .
C51 C50 C55 C54 0.7(4) no . . . .
C55 C50 C51 C52 -0.5(4) no . . . .
C50 C51 C52 C53 0.4(5) no . . . .
C51 C52 C53 C54 -0.5(5) no . . . .
C52 C53 C54 C55 0.7(5) no . . . .
C53 C54 C55 C50 -0.8(4) no . . . .
C49 C56 C57 C58 -177.3(3) no . . . .
C49 C56 C61 C60 178.3(3) no . . . .
C57 C56 C61 C60 -0.9(5) no . . . .
C61 C56 C57 C58 1.9(5) no . . . .
C56 C57 C58 C59 -1.2(5) no . . . .
C57 C58 C59 C60 -0.5(6) no . . . .
C58 C59 C60 C61 1.5(7) no . . . .
C59 C60 C61 C56 -0.8(6) no . . . .
C44 C62 C63 C64 130.3(3) no . . . .
C44 C62 C63 C68 -50.4(3) no . . . .
C44 C62 C69 C70 97.4(3) no . . . .
C44 C62 C69 C74 -81.1(3) no . . . .
C63 C62 C69 C70 -31.5(4) no . . . .
C63 C62 C69 C74 150.0(3) no . . . .
C69 C62 C63 C64 -100.5(3) no . . . .
C69 C62 C63 C68 78.8(4) no . . . .
C62 C63 C64 C65 178.3(3) no . . . .
C62 C63 C68 C67 -177.7(3) no . . . .
C64 C63 C68 C67 1.6(5) no . . . .
C68 C63 C64 C65 -1.0(5) no . . . .
C63 C64 C65 C66 -0.4(6) no . . . .
C64 C65 C66 C67 1.2(7) no . . . .
C65 C66 C67 C68 -0.6(7) no . . . .
C66 C67 C68 C63 -0.8(6) no . . . .
C62 C69 C70 C71 -176.7(3) no . . . .
C62 C69 C74 C73 176.7(3) no . . . .
C70 C69 C74 C73 -1.9(5) no . . . .
C74 C69 C70 C71 1.8(5) no . . . .
C69 C70 C71 C72 0.0(6) no . . . .
C70 C71 C72 C73 -1.7(7) no . . . .
C71 C72 C73 C74 1.6(7) no . . . .
C72 C73 C74 C69 0.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O2 3.528(2) no . .
S1 C8 2.931(3) no . .
S1 C13 3.333(3) no . .
S1 C14 3.538(3) no . .
S1 C34 3.600(3) no . .
S1 C39 3.479(3) no . .
S2 C43 3.065(2) no . .
S2 C48 3.516(3) no . .
O1 C37 3.389(4) no . .
O2 C66 3.213(5) no . .
N1 N2 3.565(3) no . .
N1 N3 3.552(3) no . .
N1 C5 2.787(3) no . .
N2 C4 2.826(3) no . .
N2 C14 2.897(3) no . .
N2 C21 3.312(4) no . .
N2 C27 2.822(3) no . .
N2 C34 3.140(3) no . .
N2 C35 3.417(4) no . .
N3 C6 2.787(4) no . .
N3 C49 2.873(4) no . .
N3 C56 3.163(4) no . .
N3 C61 3.434(4) no . .
N3 C62 2.792(3) no . .
N3 C63 3.244(4) no . .
N3 C64 3.546(5) no . .
N4 C37 3.533(4) no . .
N5 C66 3.398(5) no . .
C1 C9 3.268(3) no . .
C1 C13 3.117(4) no . .
C1 C14 3.259(4) no . .
C1 C27 3.520(3) no . .
C1 C34 3.263(3) no . .
C1 C35 3.284(4) no . .
C2 C44 3.299(3) no . .
C2 C48 3.195(4) no . .
C2 C49 3.300(4) no . .
C2 C62 3.491(3) no . .
C2 C63 3.381(4) no . .
C2 C64 3.371(5) no . .
C3 C6 2.726(4) no . .
C3 C35 3.512(4) no . .
C4 C7 2.730(4) no . .
C7 C64 3.592(5) no . .
C8 C11 2.804(3) no . .
C8 C21 3.272(4) no . .
C8 C22 3.490(4) no . .
C8 C34 3.183(4) no . .
C9 C12 2.778(4) no . .
C9 C33 3.083(4) no . .
C9 C39 3.037(4) no . .
C10 C13 2.790(3) no . .
C10 C28 2.914(4) no . .
C10 C33 3.220(4) no . .
C10 C34 3.528(4) no . .
C10 C41 3.035(5) no . .
C10 C42 3.226(5) no . .
C12 C15 2.879(4) no . .
C12 C16 3.553(4) no . .
C12 C20 3.364(4) no . .
C12 C21 3.512(3) no . .
C12 C42 3.438(4) no . .
C13 C16 3.497(4) no . .
C13 C20 3.169(4) no . .
C13 C22 2.938(4) no . .
C15 C18 2.783(5) no . .
C15 C22 3.517(4) no . .
C15 C26 3.156(4) no . .
C16 C19 2.744(5) no . .
C16 C21 2.896(4) no . .
C16 C26 3.347(4) no . .
C17 C20 2.751(6) no . .
C21 C24 2.795(5) no . .
C22 C25 2.759(4) no . .
C23 C26 2.737(5) no . .
C28 C31 2.798(4) no . .
C28 C35 3.505(4) no . .
C28 C39 3.320(4) no . .
C29 C32 2.767(5) no . .
C29 C34 2.938(4) no . .
C29 C39 3.320(4) no . .
C30 C33 2.746(5) no . .
C34 C37 2.802(5) no . .
C35 C38 2.762(4) no . .
C36 C39 2.763(4) no . .
C43 C46 2.805(4) no . .
C43 C56 3.157(4) no . .
C43 C63 3.238(5) no . .
C44 C47 2.782(4) no . .
C44 C68 3.043(5) no . .
C44 C70 3.474(4) no . .
C44 C74 3.256(4) no . .
C45 C48 2.783(4) no . .
C45 C63 3.500(5) no . .
C45 C68 3.596(5) no . .
C45 C69 2.934(4) no . .
C45 C70 3.513(5) no . .
C45 C74 3.564(4) no . .
C45 C76 3.107(5) no . .
C45 C77 3.092(5) no . .
C47 C50 2.996(4) no . .
C47 C56 3.489(4) no . .
C47 C57 3.598(4) no . .
C47 C77 3.569(4) no . .
C48 C51 3.276(4) no . .
C48 C55 3.547(5) no . .
C48 C57 3.040(4) no . .
C50 C53 2.794(5) no . .
C50 C57 3.304(4) no . .
C50 C61 3.459(4) no . .
C51 C54 2.730(5) no . .
C52 C55 2.732(4) no . .
C55 C56 2.979(5) no . .
C55 C57 3.274(4) no . .
C56 C59 2.776(5) no . .
C57 C60 2.755(5) no . .
C58 C61 2.727(5) no . .
C63 C66 2.777(6) no . .
C63 C70 2.992(4) no . .
C64 C67 2.760(8) no . .
C64 C69 3.440(4) no . .
C65 C68 2.765(9) no . .
C68 C69 3.291(4) no . .
C68 C70 3.252(4) no . .
C69 C72 2.784(4) no . .
C70 C73 2.745(4) no . .
C71 C74 2.735(5) no . .
S1 C33 3.473(3) no . 1_655
O1 C28 3.364(4) no . 1_655
O1 C29 3.502(4) no . 1_655
O1 C35 3.421(4) no . 1_655
O1 C37 3.586(5) no . 2_557
O2 N2 3.097(3) no . 1_655
O2 C8 3.485(3) no . 1_655
O2 C27 3.572(3) no . 1_655
N2 O2 3.097(3) no . 1_455
C8 O2 3.485(3) no . 1_455
C27 O2 3.572(3) no . 1_455
C28 O1 3.364(4) no . 1_455
C29 O1 3.502(4) no . 1_455
C33 S1 3.473(3) no . 1_455
C35 O1 3.421(4) no . 1_455
C36 C37 3.589(4) no . 2_457
C37 O1 3.586(5) no . 2_557
C37 C36 3.589(4) no . 2_457
C39 C52 3.550(4) no . 2_557
C52 C39 3.550(4) no . 2_557
C53 C60 3.558(5) no . 1_655
C60 C53 3.558(5) no . 1_455
C64 C78 3.499(6) no . .
C73 C74 3.506(5) no . 2_566
C74 C73 3.506(5) no . 2_566
C78 C64 3.499(6) no . .
S1 H14 2.8228 no . .
S1 H20 3.1683 no . .
S2 H49 2.8255 no . .
S2 H51 3.3066 no . .
O1 H37 3.0562 no . .
O1 H38 3.4628 no . .
O2 H20 3.0013 no . .
O2 H66 2.8998 no . .
N1 H4 3.2467 no . .
N1 H6 3.2422 no . .
N2 H4 2.5429 no . .
N2 H14 2.5814 no . .
N2 H27 2.5076 no . .
N2 H35 3.3694 no . .
N3 H6 2.5056 no . .
N3 H49 2.5502 no . .
N3 H61 3.3495 no . .
N3 H62 2.4039 no . .
N3 H64 3.4116 no . .
N4 H37 3.4261 no . .
N5 H20 3.3972 no . .
N5 H66 3.3685 no . .
C1 H4 2.6694 no . .
C1 H14 2.5752 no . .
C1 H27 3.3424 no . .
C1 H35 3.4117 no . .
C2 H6 2.6662 no . .
C2 H49 2.6049 no . .
C2 H61 3.3819 no . .
C2 H62 3.1773 no . .
C2 H64 3.3383 no . .
C3 H5 3.2558 no . .
C3 H14 3.5440 no . .
C3 H35 3.4246 no . .
C4 H6 3.2428 no . .
C4 H35 3.2237 no . .
C6 H4 3.2422 no . .
C6 H61 3.5902 no . .
C6 H64 3.5383 no . .
C7 H5 3.2575 no . .
C7 H61 3.5728 no . .
C7 H64 3.2812 no . .
C8 H10 3.2624 no . .
C8 H12 3.2542 no . .
C8 H14 2.6318 no . .
C8 H22 3.1042 no . .
C8 H27 2.6124 no . .
C9 H33 2.9246 no . .
C9 H39 2.8367 no . .
C10 H12 3.2328 no . .
C10 H27 3.2469 no . .
C10 H33 3.1608 no . .
C10 H39 3.0745 no . .
C10 H40 3.3130 no . .
C10 H41A 3.2391 no . .
C10 H41B 2.7648 no . .
C10 H42A 2.9723 no . .
C10 H42B 3.5395 no . .
C11 H41A 2.7160 no . .
C11 H41B 2.7216 no . .
C11 H41C 3.3615 no . .
C11 H42A 2.6937 no . .
C11 H42B 2.6974 no . .
C11 H42C 3.3465 no . .
C12 H10 3.2352 no . .
C12 H14 3.2400 no . .
C12 H20 3.4350 no . .
C12 H22 3.0460 no . .
C12 H40 2.5432 no . .
C12 H42B 3.2791 no . .
C13 H20 3.0895 no . .
C13 H22 2.5961 no . .
C14 H12 2.6895 no . .
C14 H16 2.7123 no . .
C14 H20 2.6538 no . .
C14 H22 2.7194 no . .
C14 H26 2.6437 no . .
C15 H12 2.5241 no . .
C15 H17 3.2631 no . .
C15 H19 3.2617 no . .
C15 H26 3.0749 no . .
C16 H12 2.9229 no . .
C16 H14 3.2383 no . .
C16 H18 3.2403 no . .
C16 H20 3.2396 no . .
C16 H26 3.4145 no . .
C17 H19 3.2250 no . .
C18 H16 3.2335 no . .
C18 H20 3.2471 no . .
C19 H17 3.2275 no . .
C20 H12 3.0197 no . .
C20 H14 2.6213 no . .
C20 H16 3.2392 no . .
C20 H18 3.2499 no . .
C21 H16 2.5570 no . .
C21 H23 3.2643 no . .
C21 H25 3.2791 no . .
C22 H14 3.2274 no . .
C22 H16 3.0065 no . .
C22 H24 3.2604 no . .
C22 H26 3.2307 no . .
C23 H25 3.2277 no . .
C24 H22 3.2541 no . .
C24 H26 3.2335 no . .
C25 H23 3.2248 no . .
C26 H14 2.6270 no . .
C26 H16 2.9973 no . .
C26 H22 3.2355 no . .
C26 H24 3.2421 no . .
C26 H65 3.3909 no . .
C27 H10 2.7220 no . .
C27 H29 2.7367 no . .
C27 H33 2.6419 no . .
C27 H35 2.6693 no . .
C27 H39 2.7035 no . .
C28 H10 2.5755 no . .
C28 H30 3.2597 no . .
C28 H32 3.2834 no . .
C28 H35 3.5854 no . .
C28 H39 3.2796 no . .
C29 H10 3.2055 no . .
C29 H27 3.1860 no . .
C29 H31 3.2653 no . .
C29 H33 3.2470 no . .
C29 H39 3.2620 no . .
C30 H32 3.2275 no . .
C31 H29 3.2598 no . .
C31 H33 3.2483 no . .
C32 H30 3.2250 no . .
C33 H10 2.8729 no . .
C33 H27 2.6621 no . .
C33 H29 3.2517 no . .
C33 H31 3.2550 no . .
C34 H29 2.5859 no . .
C34 H36 3.2768 no . .
C34 H38 3.2736 no . .
C35 H27 2.5185 no . .
C35 H29 3.3941 no . .
C35 H37 3.2661 no . .
C35 H39 3.2480 no . .
C36 H38 3.2453 no . .
C37 H35 3.2608 no . .
C37 H39 3.2526 no . .
C38 H29 3.5914 no . .
C38 H36 3.2449 no . .
C39 H27 3.3056 no . .
C39 H29 2.7224 no . .
C39 H35 3.2481 no . .
C39 H37 3.2589 no . .
C40 H10 2.6870 no . .
C40 H12 2.6578 no . .
C41 H10 2.8093 no . .
C41 H42A 2.7645 no . .
C41 H42B 3.3571 no . .
C41 H42C 2.6708 no . .
C42 H10 3.1899 no . .
C42 H12 3.5465 no . .
C42 H41A 3.3568 no . .
C42 H41B 2.7569 no . .
C42 H41C 2.6804 no . .
C43 H45 3.2555 no . .
C43 H47 3.2569 no . .
C43 H49 2.5874 no . .
C43 H62 2.5895 no . .
C44 H68 2.8320 no . .
C44 H70 3.5977 no . .
C44 H74 3.2335 no . .
C45 H47 3.2419 no . .
C45 H62 3.2510 no . .
C45 H68 3.0233 no . .
C45 H75 3.3374 no . .
C45 H76A 2.8362 no . .
C45 H76B 3.3587 no . .
C45 H77A 3.3479 no . .
C45 H77B 2.8130 no . .
C46 H76A 2.7393 no . .
C46 H76B 2.7311 no . .
C46 H76C 3.3753 no . .
C46 H77A 2.7003 no . .
C46 H77B 2.7075 no . .
C46 H77C 3.3534 no . .
C47 H45 3.2401 no . .
C47 H49 3.2664 no . .
C47 H57 3.0376 no . .
C47 H75 2.5834 no . .
C47 H76B 3.5943 no . .
C47 H77A 3.4726 no . .
C48 H51 3.1998 no . .
C48 H57 2.8509 no . .
C49 H47 2.7339 no . .
C49 H51 2.6169 no . .
C49 H55 2.7400 no . .
C49 H57 2.7079 no . .
C49 H61 2.6430 no . .
C50 H47 2.6636 no . .
C50 H52 3.2518 no . .
C50 H54 3.2600 no . .
C50 H57 3.3056 no . .
C50 H61 3.5404 no . .
C51 H47 3.3031 no . .
C51 H49 2.5391 no . .
C51 H53 3.2520 no . .
C51 H55 3.2226 no . .
C52 H54 3.2103 no . .
C53 H51 3.2437 no . .
C53 H55 3.2393 no . .
C54 H52 3.2084 no . .
C55 H47 3.0569 no . .
C55 H49 3.2454 no . .
C55 H51 3.2219 no . .
C55 H53 3.2503 no . .
C55 H57 3.1824 no . .
C56 H55 2.6870 no . .
C56 H58 3.2640 no . .
C56 H60 3.2639 no . .
C57 H49 3.2841 no . .
C57 H55 2.6254 no . .
C57 H59 3.2686 no . .
C57 H61 3.2323 no . .
C58 H55 3.5505 no . .
C58 H60 3.2097 no . .
C59 H57 3.2657 no . .
C59 H61 3.1985 no . .
C60 H58 3.2060 no . .
C61 H6 3.4869 no . .
C61 H49 2.4856 no . .
C61 H57 3.2402 no . .
C61 H59 3.2067 no . .
C62 H45 2.7122 no . .
C62 H64 2.6448 no . .
C62 H68 2.7029 no . .
C62 H70 2.7423 no . .
C62 H74 2.6232 no . .
C63 H65 3.2669 no . .
C63 H67 3.2615 no . .
C63 H70 2.6982 no . .
C64 H62 2.4910 no . .
C64 H66 3.2631 no . .
C64 H68 3.2544 no . .
C65 H26 3.4661 no . .
C65 H67 3.2304 no . .
C66 H64 3.2628 no . .
C66 H68 3.2424 no . .
C67 H65 3.2280 no . .
C67 H70 3.5311 no . .
C68 H45 3.5834 no . .
C68 H62 3.2954 no . .
C68 H64 3.2532 no . .
C68 H66 3.2480 no . .
C68 H70 2.6007 no . .
C69 H45 2.6121 no . .
C69 H64 3.5281 no . .
C69 H68 3.2859 no . .
C69 H71 3.2634 no . .
C69 H73 3.2729 no . .
C70 H45 2.8759 no . .
C70 H62 3.2736 no . .
C70 H68 3.1273 no . .
C70 H72 3.2339 no . .
C70 H74 3.2321 no . .
C71 H73 3.2149 no . .
C72 H70 3.2285 no . .
C72 H74 3.2366 no . .
C73 H71 3.2126 no . .
C74 H45 3.2874 no . .
C74 H62 2.5446 no . .
C74 H70 3.2315 no . .
C74 H72 3.2445 no . .
C75 H45 2.6747 no . .
C75 H47 2.6908 no . .
C76 H45 2.9101 no . .
C76 H77A 3.3185 no . .
C76 H77B 2.6578 no . .
C76 H77C 2.6163 no . .
C77 H45 2.9648 no . .
C77 H76A 2.6578 no . .
C77 H76B 3.3151 no . .
C77 H76C 2.6256 no . .
H4 H5 2.3549 no . .
H4 H27 3.4109 no . .
H4 H35 3.0350 no . .
H5 H6 2.3457 no . .
H6 H61 3.3275 no . .
H6 H62 3.5408 no . .
H10 H27 3.5114 no . .
H10 H29 3.5886 no . .
H10 H33 3.0577 no . .
H10 H39 3.0324 no . .
H10 H41A 3.1493 no . .
H10 H41B 2.2552 no . .
H10 H42A 2.7282 no . .
H12 H14 3.4910 no . .
H12 H16 3.1776 no . .
H12 H20 3.3257 no . .
H12 H22 3.2892 no . .
H12 H40 2.3101 no . .
H12 H42B 3.2787 no . .
H14 H16 3.5043 no . .
H14 H20 2.4816 no . .
H14 H22 3.4920 no . .
H14 H26 2.4780 no . .
H14 H65 3.5928 no . .
H16 H17 2.3265 no . .
H16 H22 3.3090 no . .
H16 H26 3.2973 no . .
H17 H18 2.3105 no . .
H18 H19 2.3262 no . .
H19 H20 2.3254 no . .
H22 H23 2.3371 no . .
H23 H24 2.3193 no . .
H24 H25 2.3188 no . .
H25 H26 2.3265 no . .
H26 H65 2.5471 no . .
H27 H29 3.4321 no . .
H27 H33 2.5569 no . .
H27 H35 2.3030 no . .
H29 H30 2.3358 no . .
H29 H39 2.7733 no . .
H30 H31 2.3159 no . .
H31 H32 2.3242 no . .
H32 H33 2.3357 no . .
H35 H36 2.3361 no . .
H36 H37 2.3386 no . .
H37 H38 2.3266 no . .
H38 H39 2.3299 no . .
H40 H41A 2.3257 no . .
H40 H41B 2.8500 no . .
H40 H41C 2.3541 no . .
H40 H42A 2.8452 no . .
H40 H42B 2.3136 no . .
H40 H42C 2.3553 no . .
H41A H42C 3.5502 no . .
H41B H42A 2.6422 no . .
H41B H42C 2.9966 no . .
H41C H42A 3.0223 no . .
H41C H42B 3.5531 no . .
H41C H42C 2.4587 no . .
H45 H62 3.5236 no . .
H45 H68 2.9291 no . .
H45 H70 3.0321 no . .
H45 H76A 2.3709 no . .
H45 H76B 3.3181 no . .
H45 H77A 3.4075 no . .
H45 H77B 2.4327 no . .
H47 H49 3.5312 no . .
H47 H51 3.5988 no . .
H47 H55 3.2103 no . .
H47 H57 3.0229 no . .
H47 H75 2.3604 no . .
H49 H51 2.3661 no . .
H49 H55 3.5438 no . .
H49 H61 2.2568 no . .
H51 H52 2.3140 no . .
H52 H53 2.3286 no . .
H53 H54 2.3092 no . .
H54 H55 2.3261 no . .
H55 H57 2.5239 no . .
H57 H58 2.3616 no . .
H58 H59 2.3213 no . .
H59 H60 2.2798 no . .
H60 H61 2.3049 no . .
H62 H64 2.2683 no . .
H62 H70 3.5692 no . .
H62 H74 2.3527 no . .
H64 H65 2.3448 no . .
H65 H66 2.3361 no . .
H66 H67 2.2933 no . .
H67 H68 2.3437 no . .
H68 H70 2.4667 no . .
H70 H71 2.3185 no . .
H71 H72 2.3007 no . .
H72 H73 2.3133 no . .
H73 H74 2.3396 no . .
H75 H76A 2.8745 no . .
H75 H76B 2.3773 no . .
H75 H76C 2.3706 no . .
H75 H77A 2.3573 no . .
H75 H77B 2.8605 no . .
H75 H77C 2.3569 no . .
H76A H77A 3.5637 no . .
H76A H77B 2.4804 no . .
H76A H77C 2.9118 no . .
H76B H77B 3.5585 no . .
H76B H77C 3.5116 no . .
H76C H77A 3.5196 no . .
H76C H77B 2.9250 no . .
H76C H77C 2.4013 no . .
Fe1 H27 3.4654 no . 1_655
Cl1 H24 3.5022 no . 2_456
Cl1 H64 3.1497 no . .
Cl1 H70 3.3535 no . 1_455
Cl1 H76A 3.2103 no . 1_455
Cl1 H77A 3.3851 no . 2_566
Cl1 H77C 3.4718 no . 2_566
Cl2 H23 3.4666 no . 2_456
Cl2 H24 3.0572 no . 2_456
Cl2 H25 3.1911 no . .
Cl2 H25 3.4389 no . 2_556
Cl2 H26 3.1297 no . 2_556
Cl2 H64 3.4806 no . .
Cl2 H65 3.4960 no . .
Cl2 H65 3.5122 no . 2_556
Cl2 H66 3.4068 no . 2_556
S1 H32 3.4928 no . 1_655
S1 H33 3.1779 no . 1_655
S2 H4 3.0374 no . 1_655
S2 H5 3.0317 no . 1_655
O1 H27 3.2593 no . 1_655
O1 H35 2.8639 no . 1_655
O1 H37 2.8421 no . 2_557
O1 H38 3.4302 no . 2_557
O2 H4 3.1468 no . 1_655
O2 H22 3.4106 no . 1_655
O2 H27 2.7163 no . 1_655
O2 H33 3.1368 no . 1_655
N3 H76B 2.9705 no . 1_455
N4 H27 3.1787 no . 1_655
N4 H35 3.1036 no . 1_655
N5 H4 3.1928 no . 1_655
N5 H27 2.8375 no . 1_655
N5 H33 3.3361 no . 1_655
C4 H67 3.4211 no . 1_455
C5 H68 3.2010 no . 1_455
C6 H76B 2.8718 no . 1_455
C12 H58 3.2531 no . 1_545
C15 H78A 3.4274 no . 2_556
C16 H57 3.3875 no . 1_545
C16 H58 3.3544 no . 1_545
C16 H72 3.5747 no . 2_556
C16 H78A 2.7403 no . 2_556
C17 H57 3.0315 no . 1_545
C17 H77A 3.0117 no . 1_545
C17 H78A 2.8190 no . 2_556
C18 H23 3.2797 no . 1_655
C18 H59 2.9036 no . 1_645
C18 H75 3.5637 no . 1_545
C18 H77A 3.3747 no . 1_545
C18 H78A 3.5318 no . 2_556
C19 H22 3.0407 no . 1_655
C19 H23 3.2234 no . 1_655
C19 H59 3.1943 no . 1_645
C20 H33 3.4411 no . 1_655
C22 H19 3.3848 no . 1_455
C22 H66 3.5418 no . 1_455
C22 H71 3.2405 no . 2_556
C23 H66 2.8355 no . 1_455
C23 H71 2.9055 no . 2_556
C24 H66 2.9599 no . 1_455
C24 H67 3.4678 no . 1_455
C24 H70 3.0790 no . 2_556
C24 H71 3.2614 no . 2_556
C25 H67 3.3103 no . 1_455
C25 H70 3.4823 no . 2_556
C25 H78B 3.4838 no . 2_556
C26 H67 3.5930 no . 1_455
C26 H78A 3.3928 no . 2_556
C29 H37 3.2209 no . 2_457
C29 H52 3.1452 no . 2_557
C29 H53 3.3252 no . 2_557
C30 H38 3.3460 no . 1_455
C30 H61 3.4749 no . 2_457
C31 H38 3.0728 no . 1_455
C31 H39 3.5099 no . 1_455
C31 H42C 3.5422 no . 2_447
C32 H38 3.5519 no . 1_455
C32 H39 3.5012 no . 1_455
C33 H20 3.4707 no . 1_455
C35 H37 3.5545 no . 2_457
C36 H29 3.3857 no . 2_457
C36 H52 3.4015 no . 1_455
C37 H29 3.3225 no . 2_457
C38 H52 3.2877 no . 2_557
C39 H52 3.0322 no . 2_557
C41 H41B 3.2580 no . 2_447
C41 H53 3.5810 no . 1_445
C41 H54 3.3627 no . 1_445
C41 H59 3.5832 no . 1_545
C42 H42B 3.5949 no . 2_547
C42 H42C 3.5737 no . 2_547
C42 H54 3.5133 no . 2_557
C43 H5 3.2620 no . 1_655
C44 H5 3.3060 no . 1_655
C44 H73 3.3203 no . 2_566
C45 H5 3.3444 no . 1_655
C45 H73 3.0646 no . 2_566
C46 H5 3.3978 no . 1_655
C46 H6 3.4173 no . 1_655
C46 H73 3.3359 no . 2_566
C47 H5 3.3386 no . 1_655
C47 H60 3.5990 no . 1_655
C48 H5 3.2976 no . 1_655
C50 H31 3.4413 no . 2_457
C50 H60 3.2614 no . 1_655
C51 H31 3.4585 no . 2_457
C51 H60 3.0249 no . 1_655
C52 H29 3.2412 no . 2_557
C52 H31 3.3576 no . 2_457
C52 H36 3.3380 no . 1_655
C52 H38 3.4572 no . 2_557
C52 H39 3.0642 no . 2_557
C52 H60 2.7655 no . 1_655
C53 H31 3.2190 no . 2_457
C53 H39 3.1401 no . 2_557
C53 H41C 3.4206 no . 1_665
C53 H42A 3.2868 no . 2_557
C53 H60 2.7580 no . 1_655
C54 H31 3.1735 no . 2_457
C54 H41A 3.3680 no . 1_665
C54 H42A 3.2414 no . 2_557
C54 H42B 3.5937 no . 1_565
C54 H60 2.9796 no . 1_655
C55 H31 3.2772 no . 2_457
C55 H60 3.2284 no . 1_655
C57 H12 3.5287 no . 1_565
C57 H40 3.3203 no . 1_565
C57 H72 2.8461 no . 2_566
C58 H12 3.1057 no . 1_565
C58 H18 3.4223 no . 1_465
C58 H40 3.0037 no . 1_565
C58 H72 2.7760 no . 2_566
C58 H75 3.4022 no . 1_455
C59 H18 2.9818 no . 1_465
C59 H40 3.1979 no . 1_565
C59 H41A 3.0107 no . 1_565
C59 H47 3.3373 no . 1_455
C59 H75 3.0537 no . 1_455
C60 H41A 3.4459 no . 1_565
C60 H47 3.1990 no . 1_455
C60 H75 3.4526 no . 1_455
C61 H30 3.1973 no . 2_457
C62 H78B 3.3610 no . .
C63 H78B 3.1754 no . .
C64 H78B 2.8491 no . .
C65 H78B 3.5646 no . .
C66 H25 3.5948 no . 2_556
C67 H4 3.2692 no . 1_655
C68 H4 3.5998 no . 1_655
C68 H5 3.1883 no . 1_655
C69 H78B 2.9712 no . .
C70 H77C 3.4983 no . 2_666
C70 H78B 3.0894 no . .
C71 H16 2.9581 no . 2_556
C71 H77C 2.9159 no . 2_666
C72 H16 2.9901 no . 2_556
C72 H17 3.1032 no . 2_556
C72 H57 3.4527 no . 2_566
C72 H58 3.3207 no . 2_566
C72 H76C 2.9482 no . 2_666
C72 H77C 3.1817 no . 2_666
C73 H17 3.0745 no . 2_556
C73 H74 3.0360 no . 2_566
C73 H76C 3.2085 no . 2_666
C73 H77A 3.1845 no . 2_566
C74 H73 3.1076 no . 2_566
C74 H74 3.4387 no . 2_566
C74 H76C 3.3801 no . 1_455
C74 H77A 3.5703 no . 2_566
C74 H78B 3.4701 no . .
C75 H6 3.5269 no . 1_655
C75 H18 3.4694 no . 1_565
C76 H6 2.9467 no . 1_655
C76 H62 3.3330 no . 1_655
C76 H72 3.5536 no . 2_666
C76 H74 3.0432 no . 1_655
C76 H77B 3.4644 no . 2_666
C77 H17 3.1910 no . 1_565
C77 H18 3.5108 no . 1_565
C77 H73 3.2829 no . 2_566
C77 H76A 3.4683 no . 2_666
C77 H77B 3.2516 no . 2_666
C78 H23 3.4338 no . 2_456
C78 H26 3.4435 no . 2_556
C78 H64 3.1367 no . .
H4 S2 3.0374 no . 1_455
H4 O2 3.1468 no . 1_455
H4 N5 3.1928 no . 1_455
H4 C67 3.2692 no . 1_455
H4 C68 3.5998 no . 1_455
H4 H67 3.0519 no . 1_455
H5 S2 3.0317 no . 1_455
H5 C43 3.2620 no . 1_455
H5 C44 3.3060 no . 1_455
H5 C45 3.3444 no . 1_455
H5 C46 3.3978 no . 1_455
H5 C47 3.3386 no . 1_455
H5 C48 3.2976 no . 1_455
H5 C68 3.1883 no . 1_455
H5 H51 3.5093 no . 1_455
H5 H68 2.7465 no . 1_455
H6 C46 3.4173 no . 1_455
H6 C75 3.5269 no . 1_455
H6 C76 2.9467 no . 1_455
H6 H75 3.5916 no . 1_455
H6 H76A 3.3413 no . 1_455
H6 H76B 2.0129 no . 1_455
H6 H76C 3.5809 no . 1_455
H10 H53 2.8809 no . 2_557
H12 C57 3.5287 no . 1_545
H12 C58 3.1057 no . 1_545
H12 H55 3.5172 no . 1_545
H12 H57 3.4473 no . 1_545
H12 H58 2.6620 no . 1_545
H16 C71 2.9581 no . 2_556
H16 C72 2.9901 no . 2_556
H16 H57 3.4534 no . 1_545
H16 H58 2.9663 no . 1_545
H16 H71 2.9020 no . 2_556
H16 H72 2.9809 no . 2_556
H16 H78A 2.7970 no . 2_556
H16 H78B 3.5255 no . 2_556
H17 C72 3.1032 no . 2_556
H17 C73 3.0745 no . 2_556
H17 C77 3.1910 no . 1_545
H17 H57 2.8407 no . 1_545
H17 H72 3.0836 no . 2_556
H17 H73 3.0153 no . 2_556
H17 H75 3.5304 no . 1_545
H17 H77A 2.2485 no . 1_545
H17 H78A 2.9324 no . 2_556
H18 C58 3.4223 no . 1_645
H18 C59 2.9818 no . 1_645
H18 C75 3.4694 no . 1_545
H18 C77 3.5108 no . 1_545
H18 H23 3.4817 no . 1_655
H18 H47 3.2707 no . 1_545
H18 H58 3.1504 no . 1_645
H18 H59 2.2735 no . 1_645
H18 H71 3.4892 no . 2_656
H18 H75 2.7261 no . 1_545
H18 H77A 2.9936 no . 1_545
H18 H77C 3.5843 no . 1_545
H19 C22 3.3848 no . 1_655
H19 H22 2.5340 no . 1_655
H19 H23 3.4136 no . 1_655
H19 H33 3.4728 no . 1_655
H19 H41A 3.3289 no . 1_655
H19 H58 3.5058 no . 1_645
H19 H59 2.8429 no . 1_645
H20 C33 3.4707 no . 1_655
H20 H32 3.5681 no . 1_655
H20 H33 2.6025 no . 1_655
H22 O2 3.4106 no . 1_455
H22 C19 3.0407 no . 1_455
H22 H19 2.5340 no . 1_455
H22 H58 3.2648 no . 1_545
H22 H71 3.5256 no . 2_556
H23 Cl2 3.4666 no . 2_456
H23 C18 3.2797 no . 1_455
H23 C19 3.2234 no . 1_455
H23 C78 3.4338 no . 2_456
H23 H18 3.4817 no . 1_455
H23 H19 3.4136 no . 1_455
H23 H66 2.8281 no . 1_455
H23 H71 3.0080 no . 2_556
H23 H78A 2.9861 no . 2_456
H24 Cl1 3.5022 no . 2_456
H24 Cl2 3.0572 no . 2_456
H24 H25 3.5912 no . 2_456
H24 H66 3.0541 no . 1_455
H24 H70 2.8994 no . 2_556
H24 H71 3.5584 no . 2_556
H25 Cl2 3.1911 no . .
H25 Cl2 3.4389 no . 2_556
H25 C66 3.5948 no . 2_556
H25 H24 3.5912 no . 2_456
H25 H67 3.5205 no . 1_455
H25 H70 3.5977 no . 2_556
H25 H78B 3.2728 no . 2_556
H26 Cl2 3.1297 no . 2_556
H26 C78 3.4435 no . 2_556
H26 H78A 3.0625 no . 2_556
H26 H78B 3.5150 no . 2_556
H27 Fe1 3.4654 no . 1_455
H27 O1 3.2593 no . 1_455
H27 O2 2.7163 no . 1_455
H27 N4 3.1787 no . 1_455
H27 N5 2.8375 no . 1_455
H29 C36 3.3857 no . 2_457
H29 C37 3.3225 no . 2_457
H29 C52 3.2412 no . 2_557
H29 H36 2.8606 no . 2_457
H29 H37 2.7276 no . 2_457
H29 H52 2.4209 no . 2_557
H29 H53 3.1893 no . 2_557
H30 C61 3.1973 no . 2_457
H30 H38 3.5184 no . 1_455
H30 H49 3.5165 no . 2_457
H30 H52 3.4650 no . 2_557
H30 H61 2.5782 no . 2_457
H31 C50 3.4413 no . 2_457
H31 C51 3.4585 no . 2_457
H31 C52 3.3576 no . 2_457
H31 C53 3.2190 no . 2_457
H31 C54 3.1735 no . 2_457
H31 C55 3.2772 no . 2_457
H31 H38 3.0888 no . 1_455
H31 H39 3.2106 no . 1_455
H31 H42C 3.2444 no . 2_447
H31 H54 3.5987 no . 2_457
H32 S1 3.4928 no . 1_455
H32 H20 3.5681 no . 1_455
H32 H39 3.1675 no . 1_455
H32 H42A 3.4155 no . 1_455
H32 H42B 2.9618 no . 1_455
H33 S1 3.1779 no . 1_455
H33 O2 3.1368 no . 1_455
H33 N5 3.3361 no . 1_455
H33 C20 3.4411 no . 1_455
H33 H19 3.4728 no . 1_455
H33 H20 2.6025 no . 1_455
H35 O1 2.8639 no . 1_455
H35 N4 3.1036 no . 1_455
H35 H51 3.5447 no . 1_455
H36 C52 3.3380 no . 1_455
H36 H29 2.8606 no . 2_457
H36 H51 3.2528 no . 1_455
H36 H52 2.5218 no . 1_455
H37 O1 2.8421 no . 2_557
H37 C29 3.2209 no . 2_457
H37 C35 3.5545 no . 2_457
H37 H29 2.7276 no . 2_457
H38 O1 3.4302 no . 2_557
H38 C30 3.3460 no . 1_655
H38 C31 3.0728 no . 1_655
H38 C32 3.5519 no . 1_655
H38 C52 3.4572 no . 2_557
H38 H30 3.5184 no . 1_655
H38 H31 3.0888 no . 1_655
H38 H52 3.1903 no . 2_557
H39 C31 3.5099 no . 1_655
H39 C32 3.5012 no . 1_655
H39 C52 3.0642 no . 2_557
H39 C53 3.1401 no . 2_557
H39 H31 3.2106 no . 1_655
H39 H32 3.1675 no . 1_655
H39 H52 2.7420 no . 2_557
H39 H53 2.8870 no . 2_557
H40 C57 3.3203 no . 1_545
H40 C58 3.0037 no . 1_545
H40 C59 3.1979 no . 1_545
H40 H55 2.8658 no . 1_545
H40 H58 3.2224 no . 1_545
H40 H59 3.5172 no . 1_545
H41A C54 3.3680 no . 1_445
H41A C59 3.0107 no . 1_545
H41A C60 3.4459 no . 1_545
H41A H19 3.3289 no . 1_455
H41A H53 3.5299 no . 1_445
H41A H54 2.8438 no . 1_445
H41A H59 2.7377 no . 1_545
H41A H60 3.5221 no . 1_545
H41B C41 3.2580 no . 2_447
H41B H41B 2.7936 no . 2_447
H41B H41C 2.8354 no . 2_447
H41B H42A 3.5726 no . 2_447
H41B H42C 3.5273 no . 2_447
H41B H54 3.4609 no . 1_445
H41C C53 3.4206 no . 1_445
H41C H41B 2.8354 no . 2_447
H41C H53 2.8567 no . 1_445
H41C H54 3.2570 no . 1_445
H42A C53 3.2868 no . 2_557
H42A C54 3.2414 no . 2_557
H42A H32 3.4155 no . 1_655
H42A H41B 3.5726 no . 2_447
H42A H42B 3.5243 no . 2_547
H42A H42C 3.5027 no . 2_547
H42A H53 2.8251 no . 2_557
H42A H54 2.7268 no . 2_557
H42B C42 3.5949 no . 2_547
H42B C54 3.5937 no . 1_545
H42B H32 2.9618 no . 1_655
H42B H42A 3.5243 no . 2_547
H42B H42B 3.5461 no . 2_547
H42B H42C 3.1403 no . 2_547
H42B H54 2.9378 no . 1_545
H42B H55 3.3898 no . 1_545
H42C C31 3.5422 no . 2_447
H42C C42 3.5737 no . 2_547
H42C H31 3.2444 no . 2_447
H42C H41B 3.5273 no . 2_447
H42C H42A 3.5027 no . 2_547
H42C H42B 3.1403 no . 2_547
H42C H42C 3.5029 no . 2_547
H42C H54 3.4276 no . 1_545
H42C H54 3.4947 no . 2_557
H45 H73 3.2629 no . 2_566
H45 H77C 3.4121 no . 2_666
H47 C59 3.3373 no . 1_655
H47 C60 3.1990 no . 1_655
H47 H18 3.2707 no . 1_565
H47 H59 3.0684 no . 1_655
H47 H60 2.7872 no . 1_655
H49 H30 3.5165 no . 2_457
H51 H5 3.5093 no . 1_655
H51 H35 3.5447 no . 1_655
H51 H36 3.2528 no . 1_655
H51 H60 3.5678 no . 1_655
H52 C29 3.1452 no . 2_557
H52 C36 3.4015 no . 1_655
H52 C38 3.2877 no . 2_557
H52 C39 3.0322 no . 2_557
H52 H29 2.4209 no . 2_557
H52 H30 3.4650 no . 2_557
H52 H36 2.5218 no . 1_655
H52 H38 3.1903 no . 2_557
H52 H39 2.7420 no . 2_557
H52 H60 3.1900 no . 1_655
H53 C29 3.3252 no . 2_557
H53 C41 3.5810 no . 1_665
H53 H10 2.8809 no . 2_557
H53 H29 3.1893 no . 2_557
H53 H39 2.8870 no . 2_557
H53 H41A 3.5299 no . 1_665
H53 H41C 2.8567 no . 1_665
H53 H42A 2.8251 no . 2_557
H53 H60 3.1866 no . 1_655
H54 C41 3.3627 no . 1_665
H54 C42 3.5133 no . 2_557
H54 H31 3.5987 no . 2_457
H54 H41A 2.8438 no . 1_665
H54 H41B 3.4609 no . 1_665
H54 H41C 3.2570 no . 1_665
H54 H42A 2.7268 no . 2_557
H54 H42B 2.9378 no . 1_565
H54 H42C 3.4276 no . 1_565
H54 H42C 3.4947 no . 2_557
H54 H60 3.5014 no . 1_655
H55 H12 3.5172 no . 1_565
H55 H40 2.8658 no . 1_565
H55 H42B 3.3898 no . 1_565
H57 C16 3.3875 no . 1_565
H57 C17 3.0315 no . 1_565
H57 C72 3.4527 no . 2_566
H57 H12 3.4473 no . 1_565
H57 H16 3.4534 no . 1_565
H57 H17 2.8407 no . 1_565
H57 H72 2.6655 no . 2_566
H58 C12 3.2531 no . 1_565
H58 C16 3.3544 no . 1_565
H58 C72 3.3207 no . 2_566
H58 H12 2.6620 no . 1_565
H58 H16 2.9663 no . 1_565
H58 H18 3.1504 no . 1_465
H58 H19 3.5058 no . 1_465
H58 H22 3.2648 no . 1_565
H58 H40 3.2224 no . 1_565
H58 H71 3.2254 no . 2_566
H58 H72 2.5517 no . 2_566
H59 C18 2.9036 no . 1_465
H59 C19 3.1943 no . 1_465
H59 C41 3.5832 no . 1_565
H59 H18 2.2735 no . 1_465
H59 H19 2.8429 no . 1_465
H59 H40 3.5172 no . 1_565
H59 H41A 2.7377 no . 1_565
H59 H47 3.0684 no . 1_455
H59 H75 3.0653 no . 1_455
H60 C47 3.5990 no . 1_455
H60 C50 3.2614 no . 1_455
H60 C51 3.0249 no . 1_455
H60 C52 2.7655 no . 1_455
H60 C53 2.7580 no . 1_455
H60 C54 2.9796 no . 1_455
H60 C55 3.2284 no . 1_455
H60 H41A 3.5221 no . 1_565
H60 H47 2.7872 no . 1_455
H60 H51 3.5678 no . 1_455
H60 H52 3.1900 no . 1_455
H60 H53 3.1866 no . 1_455
H60 H54 3.5014 no . 1_455
H61 C30 3.4749 no . 2_457
H61 H30 2.5782 no . 2_457
H62 C76 3.3330 no . 1_455
H62 H76A 3.3462 no . 1_455
H62 H76B 2.9103 no . 1_455
H62 H76C 3.1986 no . 1_455
H62 H78B 3.3024 no . .
H64 Cl1 3.1497 no . .
H64 Cl2 3.4806 no . .
H64 C78 3.1367 no . .
H64 H78B 2.6814 no . .
H65 Cl2 3.4960 no . .
H65 Cl2 3.5122 no . 2_556
H66 Cl2 3.4068 no . 2_556
H66 C22 3.5418 no . 1_655
H66 C23 2.8355 no . 1_655
H66 C24 2.9599 no . 1_655
H66 H23 2.8281 no . 1_655
H66 H24 3.0541 no . 1_655
H67 C4 3.4211 no . 1_655
H67 C24 3.4678 no . 1_655
H67 C25 3.3103 no . 1_655
H67 C26 3.5930 no . 1_655
H67 H4 3.0519 no . 1_655
H67 H25 3.5205 no . 1_655
H68 C5 3.2010 no . 1_655
H68 H5 2.7465 no . 1_655
H70 Cl1 3.3535 no . 1_655
H70 C24 3.0790 no . 2_556
H70 C25 3.4823 no . 2_556
H70 H24 2.8994 no . 2_556
H70 H25 3.5977 no . 2_556
H70 H78B 3.2692 no . .
H71 C22 3.2405 no . 2_556
H71 C23 2.9055 no . 2_556
H71 C24 3.2614 no . 2_556
H71 H16 2.9020 no . 2_556
H71 H18 3.4892 no . 2_656
H71 H22 3.5256 no . 2_556
H71 H23 3.0080 no . 2_556
H71 H24 3.5584 no . 2_556
H71 H58 3.2254 no . 2_566
H71 H77C 2.8785 no . 2_666
H72 C16 3.5747 no . 2_556
H72 C57 2.8461 no . 2_566
H72 C58 2.7760 no . 2_566
H72 C76 3.5536 no . 2_666
H72 H16 2.9809 no . 2_556
H72 H17 3.0836 no . 2_556
H72 H57 2.6655 no . 2_566
H72 H58 2.5517 no . 2_566
H72 H75 3.2822 no . 2_666
H72 H76C 2.7678 no . 2_666
H72 H77C 3.3018 no . 2_666
H73 C44 3.3203 no . 2_566
H73 C45 3.0646 no . 2_566
H73 C46 3.3359 no . 2_566
H73 C74 3.1076 no . 2_566
H73 C77 3.2829 no . 2_566
H73 H17 3.0153 no . 2_556
H73 H45 3.2629 no . 2_566
H73 H74 2.7374 no . 2_566
H73 H76C 3.2424 no . 2_666
H73 H77A 2.7487 no . 2_566
H73 H77B 3.0201 no . 2_566
H74 C73 3.0360 no . 2_566
H74 C74 3.4387 no . 2_566
H74 C76 3.0432 no . 1_455
H74 H73 2.7374 no . 2_566
H74 H74 3.4430 no . 2_566
H74 H76A 2.9303 no . 1_455
H74 H76B 3.3329 no . 1_455
H74 H76C 2.4334 no . 1_455
H74 H77A 3.4442 no . 2_566
H74 H77B 3.2045 no . 2_566
H75 C18 3.5637 no . 1_565
H75 C58 3.4022 no . 1_655
H75 C59 3.0537 no . 1_655
H75 C60 3.4526 no . 1_655
H75 H6 3.5916 no . 1_655
H75 H17 3.5304 no . 1_565
H75 H18 2.7261 no . 1_565
H75 H59 3.0653 no . 1_655
H75 H72 3.2822 no . 2_666
H76A Cl1 3.2103 no . 1_655
H76A C77 3.4683 no . 2_666
H76A H6 3.3413 no . 1_655
H76A H62 3.3462 no . 1_655
H76A H74 2.9303 no . 1_655
H76A H77B 2.9035 no . 2_666
H76A H77C 3.2812 no . 2_666
H76B N3 2.9705 no . 1_655
H76B C6 2.8718 no . 1_655
H76B H6 2.0129 no . 1_655
H76B H62 2.9103 no . 1_655
H76B H74 3.3329 no . 1_655
H76C C72 2.9482 no . 2_666
H76C C73 3.2085 no . 2_666
H76C C74 3.3801 no . 1_655
H76C H6 3.5809 no . 1_655
H76C H62 3.1986 no . 1_655
H76C H72 2.7678 no . 2_666
H76C H73 3.2424 no . 2_666
H76C H74 2.4334 no . 1_655
H76C H77B 3.2538 no . 2_666
H77A Cl1 3.3851 no . 2_566
H77A C17 3.0117 no . 1_565
H77A C18 3.3747 no . 1_565
H77A C73 3.1845 no . 2_566
H77A C74 3.5703 no . 2_566
H77A H17 2.2485 no . 1_565
H77A H18 2.9936 no . 1_565
H77A H73 2.7487 no . 2_566
H77A H74 3.4442 no . 2_566
H77B C76 3.4644 no . 2_666
H77B C77 3.2516 no . 2_666
H77B H73 3.0201 no . 2_566
H77B H74 3.2045 no . 2_566
H77B H76A 2.9035 no . 2_666
H77B H76C 3.2538 no . 2_666
H77B H77B 2.6502 no . 2_666
H77B H77C 3.0207 no . 2_666
H77C Cl1 3.4718 no . 2_566
H77C C70 3.4983 no . 2_666
H77C C71 2.9159 no . 2_666
H77C C72 3.1817 no . 2_666
H77C H18 3.5843 no . 1_565
H77C H45 3.4121 no . 2_666
H77C H71 2.8785 no . 2_666
H77C H72 3.3018 no . 2_666
H77C H76A 3.2812 no . 2_666
H77C H77B 3.0207 no . 2_666
H78A C15 3.4274 no . 2_556
H78A C16 2.7403 no . 2_556
H78A C17 2.8190 no . 2_556
H78A C18 3.5318 no . 2_556
H78A C26 3.3928 no . 2_556
H78A H16 2.7970 no . 2_556
H78A H17 2.9324 no . 2_556
H78A H23 2.9861 no . 2_456
H78A H26 3.0625 no . 2_556
H78B C25 3.4838 no . 2_556
H78B C62 3.3610 no . .
H78B C63 3.1754 no . .
H78B C64 2.8491 no . .
H78B C65 3.5646 no . .
H78B C69 2.9712 no . .
H78B C70 3.0894 no . .
H78B C74 3.4701 no . .
H78B H16 3.5255 no . 2_556
H78B H25 3.2728 no . 2_556
H78B H26 3.5150 no . 2_556
H78B H62 3.3024 no . .
H78B H64 2.6814 no . .
H78B H70 3.2692 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Fe(NO)2(LDPM)]'
_database_code_depnum_ccdc_archive 'CCDC 1028477'
