# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_H2LDPM

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

_chemical_formula_sum            'C77 H67 N3 S2'
_chemical_formula_moiety         'C77 H67 N3 S2'
_chemical_formula_weight         1098.52
_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                   10.8883(16)
_cell_length_b                   11.1849(17)
_cell_length_c                   24.856(4)
_cell_angle_alpha                97.198(3)
_cell_angle_beta                 90.800(2)
_cell_angle_gamma                91.953(3)
_cell_volume                     3001.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6720
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164.00
_exptl_absorpt_coefficient_mu    0.137
_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            24032
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_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             13144
_reflns_number_gt                8969
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1385
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13144
_refine_ls_number_parameters     739
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0555P)²+0.5838P] 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         0.420
_refine_diff_density_min         -0.420
_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)
;
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
S1 S 0.89422(6) 0.61575(6) 0.41994(2) 0.04714(17) Uani 1.0 2 d . . .
S2 S 1.23908(5) 0.31720(5) 0.16787(2) 0.03790(14) Uani 1.0 2 d . . .
N1 N 1.01514(14) 0.44269(14) 0.28443(6) 0.0250(4) Uani 1.0 2 d . . .
N2 N 0.79795(14) 0.47867(14) 0.33443(7) 0.0263(4) Uani 1.0 2 d . . .
N3 N 1.02194(14) 0.25859(13) 0.20615(6) 0.0255(4) Uani 1.0 2 d . . .
C1 C 0.89606(18) 0.53907(17) 0.35886(8) 0.0280(5) Uani 1.0 2 d . . .
C2 C 1.12185(17) 0.33244(17) 0.20931(8) 0.0264(4) Uani 1.0 2 d . . .
C3 C 1.01132(17) 0.53176(16) 0.32609(8) 0.0252(4) Uani 1.0 2 d . . .
C4 C 1.10843(19) 0.61422(18) 0.33922(9) 0.0316(5) Uani 1.0 2 d . . .
C5 C 1.21309(19) 0.60531(19) 0.30862(9) 0.0359(5) Uani 1.0 2 d . . .
C6 C 1.21884(18) 0.51365(18) 0.26598(9) 0.0326(5) Uani 1.0 2 d . . .
C7 C 1.11876(17) 0.43358(17) 0.25520(8) 0.0257(4) Uani 1.0 2 d . . .
C8 C 0.68447(17) 0.45779(17) 0.36130(8) 0.0271(4) Uani 1.0 2 d . . .
C9 C 0.66328(18) 0.34623(17) 0.37956(8) 0.0292(5) Uani 1.0 2 d . . .
C10 C 0.55695(19) 0.32879(18) 0.40851(9) 0.0330(5) Uani 1.0 2 d . . .
C11 C 0.46879(19) 0.41575(18) 0.41653(8) 0.0319(5) Uani 1.0 2 d . . .
C12 C 0.48987(18) 0.52290(18) 0.39408(8) 0.0311(5) Uani 1.0 2 d . . .
C13 C 0.59757(18) 0.54686(17) 0.36747(8) 0.0275(5) Uani 1.0 2 d . . .
C14 C 0.62036(18) 0.66408(17) 0.34280(8) 0.0276(5) Uani 1.0 2 d . . .
C15 C 0.53310(18) 0.76387(17) 0.36342(8) 0.0286(5) Uani 1.0 2 d . . .
C16 C 0.5198(2) 0.79444(19) 0.41896(9) 0.0362(5) Uani 1.0 2 d . . .
C17 C 0.4416(3) 0.8823(2) 0.43953(10) 0.0449(6) Uani 1.0 2 d . . .
C18 C 0.3766(3) 0.9449(2) 0.40441(10) 0.0480(6) Uani 1.0 2 d . . .
C19 C 0.3912(2) 0.9184(2) 0.34958(10) 0.0427(6) Uani 1.0 2 d . . .
C20 C 0.46854(19) 0.82830(18) 0.32881(9) 0.0332(5) Uani 1.0 2 d . . .
C21 C 0.62410(18) 0.63983(18) 0.28134(8) 0.0304(5) Uani 1.0 2 d . . .
C22 C 0.6886(2) 0.7195(2) 0.25274(9) 0.0394(5) Uani 1.0 2 d . . .
C23 C 0.6976(3) 0.7005(3) 0.19725(10) 0.0483(6) Uani 1.0 2 d . . .
C24 C 0.6410(3) 0.5998(3) 0.16854(10) 0.0515(7) Uani 1.0 2 d . . .
C25 C 0.5735(3) 0.5209(3) 0.19554(10) 0.0483(7) Uani 1.0 2 d . . .
C26 C 0.5648(2) 0.53990(19) 0.25179(9) 0.0377(5) Uani 1.0 2 d . . .
C27 C 0.74720(18) 0.24237(17) 0.36292(8) 0.0289(5) Uani 1.0 2 d . . .
C28 C 0.77449(18) 0.16806(17) 0.40867(8) 0.0289(5) Uani 1.0 2 d . . .
C29 C 0.73292(19) 0.04986(18) 0.40872(9) 0.0333(5) Uani 1.0 2 d . . .
C30 C 0.7688(2) -0.0156(2) 0.45030(9) 0.0401(6) Uani 1.0 2 d . . .
C31 C 0.8447(2) 0.0369(3) 0.49172(9) 0.0424(6) Uani 1.0 2 d . . .
C32 C 0.8839(3) 0.1558(3) 0.49280(10) 0.0479(6) Uani 1.0 2 d . . .
C33 C 0.8500(2) 0.2204(2) 0.45178(9) 0.0409(6) Uani 1.0 2 d . . .
C34 C 0.70009(18) 0.16956(17) 0.30999(8) 0.0293(5) Uani 1.0 2 d . . .
C35 C 0.5770(2) 0.1619(3) 0.29408(10) 0.0450(6) Uani 1.0 2 d . . .
C36 C 0.5394(3) 0.0930(3) 0.24607(10) 0.0523(7) Uani 1.0 2 d . . .
C37 C 0.6221(3) 0.0314(2) 0.21338(9) 0.0434(6) Uani 1.0 2 d . . .
C38 C 0.7445(3) 0.0390(2) 0.22836(9) 0.0398(6) Uani 1.0 2 d . . .
C39 C 0.7832(2) 0.10760(18) 0.27626(8) 0.0333(5) Uani 1.0 2 d . . .
C40 C 0.3530(2) 0.3944(2) 0.44767(10) 0.0453(6) Uani 1.0 2 d . . .
C41 C 0.2832(3) 0.5053(3) 0.46539(11) 0.0576(7) Uani 1.0 2 d . . .
C42 C 0.2690(4) 0.3035(4) 0.4147(3) 0.162(3) Uani 1.0 2 d . . .
C43 C 0.99095(17) 0.16367(16) 0.16332(7) 0.0247(4) Uani 1.0 2 d . . .
C44 C 0.89884(17) 0.18389(16) 0.12558(7) 0.0247(4) Uani 1.0 2 d . . .
C45 C 0.86400(17) 0.08990(17) 0.08584(8) 0.0269(4) Uani 1.0 2 d . . .
C46 C 0.91651(17) -0.02240(17) 0.08269(7) 0.0256(4) Uani 1.0 2 d . . .
C47 C 1.00775(18) -0.03856(17) 0.12062(7) 0.0265(4) Uani 1.0 2 d . . .
C48 C 1.04733(17) 0.05254(17) 0.16097(7) 0.0258(4) Uani 1.0 2 d . . .
C49 C 1.14932(18) 0.03287(18) 0.20166(8) 0.0282(5) Uani 1.0 2 d . . .
C50 C 1.09736(18) 0.00209(18) 0.25493(8) 0.0298(5) Uani 1.0 2 d . . .
C51 C 1.0233(2) -0.10103(19) 0.25768(9) 0.0361(5) Uani 1.0 2 d . . .
C52 C 0.9822(2) -0.1301(3) 0.30715(10) 0.0446(6) Uani 1.0 2 d . . .
C53 C 1.0114(3) -0.0553(3) 0.35406(10) 0.0507(7) Uani 1.0 2 d . . .
C54 C 1.0813(3) 0.0488(3) 0.35208(9) 0.0482(7) Uani 1.0 2 d . . .
C55 C 1.1249(2) 0.0765(2) 0.30272(8) 0.0377(5) Uani 1.0 2 d . . .
C56 C 1.24285(18) -0.05515(18) 0.17617(8) 0.0288(5) Uani 1.0 2 d . . .
C57 C 1.2993(2) -0.0285(2) 0.12888(8) 0.0367(5) Uani 1.0 2 d . . .
C58 C 1.3849(2) -0.1038(3) 0.10353(9) 0.0445(6) Uani 1.0 2 d . . .
C59 C 1.4168(2) -0.2064(3) 0.12513(10) 0.0432(6) Uani 1.0 2 d . . .
C60 C 1.3645(2) -0.2322(2) 0.17248(10) 0.0413(6) Uani 1.0 2 d . . .
C61 C 1.27714(19) -0.15723(18) 0.19804(9) 0.0336(5) Uani 1.0 2 d . . .
C62 C 0.84299(18) 0.30845(17) 0.12822(8) 0.0272(4) Uani 1.0 2 d . . .
C63 C 0.72562(18) 0.30782(17) 0.09387(8) 0.0289(5) Uani 1.0 2 d . . .
C64 C 0.7171(3) 0.3674(2) 0.04854(9) 0.0419(6) Uani 1.0 2 d . . .
C65 C 0.6074(3) 0.3670(3) 0.01932(11) 0.0576(7) Uani 1.0 2 d . . .
C66 C 0.5051(3) 0.3059(3) 0.03487(11) 0.0569(8) Uani 1.0 2 d . . .
C67 C 0.5111(3) 0.2462(3) 0.07984(11) 0.0489(7) Uani 1.0 2 d . . .
C68 C 0.62056(19) 0.2468(2) 0.10901(10) 0.0384(5) Uani 1.0 2 d . . .
C69 C 0.93894(18) 0.40323(17) 0.11607(8) 0.0278(5) Uani 1.0 2 d . . .
C70 C 0.9534(2) 0.51182(18) 0.14956(9) 0.0342(5) Uani 1.0 2 d . . .
C71 C 1.0411(3) 0.5981(2) 0.13852(11) 0.0462(6) Uani 1.0 2 d . . .
C72 C 1.1137(3) 0.5785(2) 0.09367(11) 0.0497(7) Uani 1.0 2 d . . .
C73 C 1.0995(3) 0.4710(2) 0.05984(10) 0.0468(6) Uani 1.0 2 d . . .
C74 C 1.0130(2) 0.38389(19) 0.07121(9) 0.0367(5) Uani 1.0 2 d . . .
C75 C 0.87825(19) -0.12686(18) 0.04027(8) 0.0298(5) Uani 1.0 2 d . . .
C76 C 0.8113(3) -0.0904(2) -0.00894(8) 0.0401(6) Uani 1.0 2 d . . .
C77 C 0.8022(3) -0.2217(2) 0.06513(10) 0.0466(6) Uani 1.0 2 d . . .
H2 H 0.8032 0.4501 0.2999 0.0316 Uiso 1.0 2 calc R . .
H3 H 0.9701 0.2694 0.2330 0.0306 Uiso 1.0 2 calc R . .
H4 H 1.1029 0.6760 0.3689 0.0379 Uiso 1.0 2 calc R . .
H5 H 1.2803 0.6614 0.3167 0.0431 Uiso 1.0 2 calc R . .
H6 H 1.2902 0.5056 0.2444 0.0391 Uiso 1.0 2 calc R . .
H10 H 0.5444 0.2551 0.4233 0.0395 Uiso 1.0 2 calc R . .
H12 H 0.4283 0.5815 0.3971 0.0373 Uiso 1.0 2 calc R . .
H14 H 0.7048 0.6946 0.3552 0.0331 Uiso 1.0 2 calc R . .
H16 H 0.5658 0.7536 0.4433 0.0434 Uiso 1.0 2 calc R . .
H17 H 0.4323 0.9001 0.4776 0.0539 Uiso 1.0 2 calc R . .
H18 H 0.3224 1.0056 0.4183 0.0576 Uiso 1.0 2 calc R . .
H19 H 0.3479 0.9622 0.3255 0.0512 Uiso 1.0 2 calc R . .
H20 H 0.4773 0.8107 0.2907 0.0398 Uiso 1.0 2 calc R . .
H22 H 0.7277 0.7894 0.2721 0.0472 Uiso 1.0 2 calc R . .
H23 H 0.7426 0.7566 0.1788 0.0580 Uiso 1.0 2 calc R . .
H24 H 0.6487 0.5849 0.1303 0.0618 Uiso 1.0 2 calc R . .
H25 H 0.5323 0.4527 0.1757 0.0580 Uiso 1.0 2 calc R . .
H26 H 0.5182 0.4845 0.2701 0.0452 Uiso 1.0 2 calc R . .
H27 H 0.8277 0.2805 0.3542 0.0347 Uiso 1.0 2 calc R . .
H29 H 0.6797 0.0130 0.3804 0.0399 Uiso 1.0 2 calc R . .
H30 H 0.7405 -0.0970 0.4498 0.0481 Uiso 1.0 2 calc R . .
H31 H 0.8701 -0.0083 0.5195 0.0509 Uiso 1.0 2 calc R . .
H32 H 0.9345 0.1931 0.5220 0.0574 Uiso 1.0 2 calc R . .
H33 H 0.8783 0.3019 0.4528 0.0490 Uiso 1.0 2 calc R . .
H35 H 0.5182 0.2042 0.3163 0.0539 Uiso 1.0 2 calc R . .
H36 H 0.4548 0.0885 0.2357 0.0627 Uiso 1.0 2 calc R . .
H37 H 0.5954 -0.0162 0.1807 0.0521 Uiso 1.0 2 calc R . .
H38 H 0.8028 -0.0030 0.2057 0.0477 Uiso 1.0 2 calc R . .
H39 H 0.8680 0.1122 0.2861 0.0399 Uiso 1.0 2 calc R . .
H40 H 0.3779 0.3592 0.4811 0.0544 Uiso 1.0 2 calc R . .
H41A H 0.2581 0.5425 0.4335 0.0691 Uiso 1.0 2 calc R . .
H41B H 0.3357 0.5627 0.4893 0.0691 Uiso 1.0 2 calc R . .
H41C H 0.2100 0.4833 0.4850 0.0691 Uiso 1.0 2 calc R . .
H42A H 0.3117 0.2281 0.4058 0.1949 Uiso 1.0 2 calc R . .
H42B H 0.2446 0.3346 0.3812 0.1949 Uiso 1.0 2 calc R . .
H42C H 0.1956 0.2884 0.4356 0.1949 Uiso 1.0 2 calc R . .
H45 H 0.8023 0.1027 0.0600 0.0322 Uiso 1.0 2 calc R . .
H47 H 1.0444 -0.1148 0.1189 0.0318 Uiso 1.0 2 calc R . .
H49 H 1.1947 0.1123 0.2104 0.0338 Uiso 1.0 2 calc R . .
H51 H 1.0008 -0.1520 0.2253 0.0433 Uiso 1.0 2 calc R . .
H52 H 0.9337 -0.2018 0.3086 0.0535 Uiso 1.0 2 calc R . .
H53 H 0.9832 -0.0755 0.3879 0.0609 Uiso 1.0 2 calc R . .
H54 H 1.0996 0.1016 0.3844 0.0579 Uiso 1.0 2 calc R . .
H55 H 1.1745 0.1477 0.3017 0.0452 Uiso 1.0 2 calc R . .
H57 H 1.2786 0.0423 0.1138 0.0440 Uiso 1.0 2 calc R . .
H58 H 1.4218 -0.0847 0.0711 0.0534 Uiso 1.0 2 calc R . .
H59 H 1.4747 -0.2587 0.1074 0.0518 Uiso 1.0 2 calc R . .
H60 H 1.3879 -0.3017 0.1880 0.0495 Uiso 1.0 2 calc R . .
H61 H 1.2410 -0.1763 0.2306 0.0403 Uiso 1.0 2 calc R . .
H62 H 0.8188 0.3310 0.1667 0.0326 Uiso 1.0 2 calc R . .
H64 H 0.7875 0.4093 0.0372 0.0503 Uiso 1.0 2 calc R . .
H65 H 0.6032 0.4092 -0.0115 0.0691 Uiso 1.0 2 calc R . .
H66 H 0.4304 0.3049 0.0146 0.0683 Uiso 1.0 2 calc R . .
H67 H 0.4402 0.2044 0.0909 0.0587 Uiso 1.0 2 calc R . .
H68 H 0.6240 0.2049 0.1399 0.0460 Uiso 1.0 2 calc R . .
H70 H 0.9029 0.5273 0.1803 0.0410 Uiso 1.0 2 calc R . .
H71 H 1.0509 0.6715 0.1622 0.0555 Uiso 1.0 2 calc R . .
H72 H 1.1730 0.6381 0.0861 0.0597 Uiso 1.0 2 calc R . .
H73 H 1.1491 0.4565 0.0287 0.0562 Uiso 1.0 2 calc R . .
H74 H 1.0045 0.3100 0.0478 0.0441 Uiso 1.0 2 calc R . .
H75 H 0.9553 -0.1658 0.0269 0.0358 Uiso 1.0 2 calc R . .
H76A H 0.7292 -0.0637 0.0015 0.0481 Uiso 1.0 2 calc R . .
H76B H 0.8037 -0.1597 -0.0373 0.0481 Uiso 1.0 2 calc R . .
H76C H 0.8578 -0.0245 -0.0227 0.0481 Uiso 1.0 2 calc R . .
H77A H 0.8467 -0.2451 0.0965 0.0559 Uiso 1.0 2 calc R . .
H77B H 0.7873 -0.2925 0.0381 0.0559 Uiso 1.0 2 calc R . .
H77C H 0.7234 -0.1884 0.0768 0.0559 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
S1 C1 1.648(2) yes . .
S2 C2 1.651(2) yes . .
N1 C3 1.346(3) yes . .
N1 C7 1.350(3) yes . .
N2 C1 1.340(3) yes . .
N2 C8 1.439(3) yes . .
N3 C2 1.339(3) yes . .
N3 C43 1.434(3) yes . .
C1 C3 1.505(3) yes . .
C2 C7 1.504(3) yes . .
C3 C4 1.387(3) yes . .
C4 C5 1.378(3) yes . .
C5 C6 1.383(3) yes . .
C6 C7 1.388(3) yes . .
C8 C9 1.393(3) yes . .
C8 C13 1.393(3) yes . .
C9 C10 1.393(3) yes . .
C9 C27 1.522(3) yes . .
C10 C11 1.388(3) yes . .
C11 C12 1.397(3) yes . .
C11 C40 1.516(4) yes . .
C12 C13 1.389(3) yes . .
C13 C14 1.530(3) yes . .
C14 C15 1.534(3) yes . .
C14 C21 1.519(3) yes . .
C15 C16 1.391(3) yes . .
C15 C20 1.388(3) yes . .
C16 C17 1.377(4) yes . .
C17 C18 1.386(4) yes . .
C18 C19 1.371(4) yes . .
C19 C20 1.390(3) yes . .
C21 C22 1.386(4) yes . .
C21 C26 1.392(3) yes . .
C22 C23 1.374(4) yes . .
C23 C24 1.378(4) yes . .
C24 C25 1.374(4) yes . .
C25 C26 1.393(4) yes . .
C27 C28 1.522(3) yes . .
C27 C34 1.530(3) yes . .
C28 C29 1.383(3) yes . .
C28 C33 1.397(3) yes . .
C29 C30 1.398(4) yes . .
C30 C31 1.371(3) yes . .
C31 C32 1.379(4) yes . .
C32 C33 1.375(4) yes . .
C34 C35 1.389(3) yes . .
C34 C39 1.386(3) yes . .
C35 C36 1.386(4) yes . .
C36 C37 1.367(4) yes . .
C37 C38 1.375(4) yes . .
C38 C39 1.385(3) yes . .
C40 C41 1.499(4) yes . .
C40 C42 1.500(5) yes . .
C43 C44 1.407(3) yes . .
C43 C48 1.400(3) yes . .
C44 C45 1.388(3) yes . .
C44 C62 1.533(3) yes . .
C45 C46 1.392(3) yes . .
C46 C47 1.392(3) yes . .
C46 C75 1.515(3) yes . .
C47 C48 1.390(3) yes . .
C48 C49 1.532(3) yes . .
C49 C50 1.521(3) yes . .
C49 C56 1.529(3) yes . .
C50 C51 1.394(3) yes . .
C50 C55 1.385(3) yes . .
C51 C52 1.387(4) yes . .
C52 C53 1.374(4) yes . .
C53 C54 1.376(4) yes . .
C54 C55 1.389(4) yes . .
C56 C57 1.394(3) yes . .
C56 C61 1.385(3) yes . .
C57 C58 1.382(4) yes . .
C58 C59 1.379(4) yes . .
C59 C60 1.374(4) yes . .
C60 C61 1.396(3) yes . .
C62 C63 1.526(3) yes . .
C62 C69 1.523(3) yes . .
C63 C64 1.382(4) yes . .
C63 C68 1.392(3) yes . .
C64 C65 1.388(4) yes . .
C65 C66 1.373(4) yes . .
C66 C67 1.374(4) yes . .
C67 C68 1.386(4) yes . .
C69 C70 1.387(3) yes . .
C69 C74 1.385(3) yes . .
C70 C71 1.389(4) yes . .
C71 C72 1.376(4) yes . .
C72 C73 1.381(4) yes . .
C73 C74 1.389(4) yes . .
C75 C76 1.521(3) yes . .
C75 C77 1.520(4) 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 . .
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 . .

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 117.95(16) yes . . .
C1 N2 C8 123.83(17) yes . . .
C2 N3 C43 126.49(16) yes . . .
S1 C1 N2 123.93(16) yes . . .
S1 C1 C3 121.41(14) yes . . .
N2 C1 C3 114.67(17) yes . . .
S2 C2 N3 124.74(14) yes . . .
S2 C2 C7 121.85(14) yes . . .
N3 C2 C7 113.41(16) yes . . .
N1 C3 C1 117.21(16) yes . . .
N1 C3 C4 122.48(18) yes . . .
C1 C3 C4 120.30(17) yes . . .
C3 C4 C5 119.13(19) yes . . .
C4 C5 C6 119.07(19) yes . . .
C5 C6 C7 118.93(19) yes . . .
N1 C7 C2 117.14(16) yes . . .
N1 C7 C6 122.41(17) yes . . .
C2 C7 C6 120.45(18) yes . . .
N2 C8 C9 118.38(17) yes . . .
N2 C8 C13 120.12(18) yes . . .
C9 C8 C13 121.48(18) yes . . .
C8 C9 C10 118.29(18) yes . . .
C8 C9 C27 120.45(18) yes . . .
C10 C9 C27 120.94(18) yes . . .
C9 C10 C11 122.1(2) yes . . .
C10 C11 C12 117.49(19) yes . . .
C10 C11 C40 121.2(2) yes . . .
C12 C11 C40 121.25(19) yes . . .
C11 C12 C13 122.36(19) yes . . .
C8 C13 C12 118.02(19) yes . . .
C8 C13 C14 119.63(18) yes . . .
C12 C13 C14 122.28(18) yes . . .
C13 C14 C15 113.56(17) yes . . .
C13 C14 C21 110.86(16) yes . . .
C15 C14 C21 113.36(17) yes . . .
C14 C15 C16 119.41(19) yes . . .
C14 C15 C20 122.66(18) yes . . .
C16 C15 C20 117.91(19) yes . . .
C15 C16 C17 121.7(3) yes . . .
C16 C17 C18 119.7(3) yes . . .
C17 C18 C19 119.5(3) yes . . .
C18 C19 C20 120.8(3) yes . . .
C15 C20 C19 120.4(2) yes . . .
C14 C21 C22 119.59(18) yes . . .
C14 C21 C26 122.69(19) yes . . .
C22 C21 C26 117.72(19) yes . . .
C21 C22 C23 122.1(2) yes . . .
C22 C23 C24 119.7(3) yes . . .
C23 C24 C25 119.6(3) yes . . .
C24 C25 C26 120.6(3) yes . . .
C21 C26 C25 120.2(2) yes . . .
C9 C27 C28 113.23(17) yes . . .
C9 C27 C34 110.26(16) yes . . .
C28 C27 C34 115.03(16) yes . . .
C27 C28 C29 123.51(18) yes . . .
C27 C28 C33 118.19(18) yes . . .
C29 C28 C33 118.2(2) yes . . .
C28 C29 C30 120.32(19) yes . . .
C29 C30 C31 120.4(3) yes . . .
C30 C31 C32 119.7(3) yes . . .
C31 C32 C33 120.3(3) yes . . .
C28 C33 C32 121.1(3) yes . . .
C27 C34 C35 122.98(18) yes . . .
C27 C34 C39 118.98(18) yes . . .
C35 C34 C39 118.04(19) yes . . .
C34 C35 C36 120.4(3) yes . . .
C35 C36 C37 120.9(3) yes . . .
C36 C37 C38 119.3(2) yes . . .
C37 C38 C39 120.3(2) yes . . .
C34 C39 C38 121.0(2) yes . . .
C11 C40 C41 115.0(2) yes . . .
C11 C40 C42 110.1(3) yes . . .
C41 C40 C42 109.0(3) yes . . .
N3 C43 C44 118.07(16) yes . . .
N3 C43 C48 120.46(16) yes . . .
C44 C43 C48 121.41(16) yes . . .
C43 C44 C45 118.17(17) yes . . .
C43 C44 C62 119.75(15) yes . . .
C45 C44 C62 122.05(17) yes . . .
C44 C45 C46 122.11(18) yes . . .
C45 C46 C47 117.94(16) yes . . .
C45 C46 C75 122.97(17) yes . . .
C47 C46 C75 119.09(17) yes . . .
C46 C47 C48 122.54(18) yes . . .
C43 C48 C47 117.82(17) yes . . .
C43 C48 C49 120.74(16) yes . . .
C47 C48 C49 121.44(17) yes . . .
C48 C49 C50 111.74(16) yes . . .
C48 C49 C56 111.40(16) yes . . .
C50 C49 C56 114.68(18) yes . . .
C49 C50 C51 121.94(18) yes . . .
C49 C50 C55 120.00(18) yes . . .
C51 C50 C55 118.0(2) yes . . .
C50 C51 C52 120.7(2) yes . . .
C51 C52 C53 120.1(3) yes . . .
C52 C53 C54 120.1(3) yes . . .
C53 C54 C55 119.8(3) yes . . .
C50 C55 C54 121.2(3) yes . . .
C49 C56 C57 117.63(19) yes . . .
C49 C56 C61 124.00(19) yes . . .
C57 C56 C61 118.34(19) yes . . .
C56 C57 C58 121.0(3) yes . . .
C57 C58 C59 120.2(3) yes . . .
C58 C59 C60 119.5(3) yes . . .
C59 C60 C61 120.5(3) yes . . .
C56 C61 C60 120.4(2) yes . . .
C44 C62 C63 113.01(15) yes . . .
C44 C62 C69 110.94(16) yes . . .
C63 C62 C69 113.26(17) yes . . .
C62 C63 C64 123.17(19) yes . . .
C62 C63 C68 119.17(19) yes . . .
C64 C63 C68 117.6(2) yes . . .
C63 C64 C65 121.2(3) yes . . .
C64 C65 C66 120.2(3) yes . . .
C65 C66 C67 119.8(3) yes . . .
C66 C67 C68 119.9(3) yes . . .
C63 C68 C67 121.3(3) yes . . .
C62 C69 C70 120.60(18) yes . . .
C62 C69 C74 121.06(17) yes . . .
C70 C69 C74 118.33(19) yes . . .
C69 C70 C71 120.6(2) yes . . .
C70 C71 C72 120.7(2) yes . . .
C71 C72 C73 119.2(3) yes . . .
C72 C73 C74 120.2(3) yes . . .
C69 C74 C73 121.00(19) yes . . .
C46 C75 C76 114.37(17) yes . . .
C46 C75 C77 111.01(17) yes . . .
C76 C75 C77 110.26(18) yes . . .
C1 N2 H2 118.088 no . . .
C8 N2 H2 118.082 no . . .
C2 N3 H3 116.755 no . . .
C43 N3 H3 116.757 no . . .
C3 C4 H4 120.433 no . . .
C5 C4 H4 120.440 no . . .
C4 C5 H5 120.462 no . . .
C6 C5 H5 120.463 no . . .
C5 C6 H6 120.540 no . . .
C7 C6 H6 120.529 no . . .
C9 C10 H10 118.956 no . . .
C11 C10 H10 118.956 no . . .
C11 C12 H12 118.819 no . . .
C13 C12 H12 118.825 no . . .
C13 C14 H14 106.130 no . . .
C15 C14 H14 106.127 no . . .
C21 C14 H14 106.128 no . . .
C15 C16 H16 119.159 no . . .
C17 C16 H16 119.162 no . . .
C16 C17 H17 120.154 no . . .
C18 C17 H17 120.161 no . . .
C17 C18 H18 120.250 no . . .
C19 C18 H18 120.273 no . . .
C18 C19 H19 119.594 no . . .
C20 C19 H19 119.603 no . . .
C15 C20 H20 119.801 no . . .
C19 C20 H20 119.800 no . . .
C21 C22 H22 118.960 no . . .
C23 C22 H22 118.959 no . . .
C22 C23 H23 120.158 no . . .
C24 C23 H23 120.158 no . . .
C23 C24 H24 120.177 no . . .
C25 C24 H24 120.176 no . . .
C24 C25 H25 119.690 no . . .
C26 C25 H25 119.706 no . . .
C21 C26 H26 119.893 no . . .
C25 C26 H26 119.886 no . . .
C9 C27 H27 105.835 no . . .
C28 C27 H27 105.848 no . . .
C34 C27 H27 105.830 no . . .
C28 C29 H29 119.834 no . . .
C30 C29 H29 119.843 no . . .
C29 C30 H30 119.781 no . . .
C31 C30 H30 119.786 no . . .
C30 C31 H31 120.180 no . . .
C32 C31 H31 120.169 no . . .
C31 C32 H32 119.879 no . . .
C33 C32 H32 119.861 no . . .
C28 C33 H33 119.467 no . . .
C32 C33 H33 119.471 no . . .
C34 C35 H35 119.777 no . . .
C36 C35 H35 119.778 no . . .
C35 C36 H36 119.534 no . . .
C37 C36 H36 119.528 no . . .
C36 C37 H37 120.366 no . . .
C38 C37 H37 120.361 no . . .
C37 C38 H38 119.857 no . . .
C39 C38 H38 119.858 no . . .
C34 C39 H39 119.489 no . . .
C38 C39 H39 119.495 no . . .
C11 C40 H40 107.481 no . . .
C41 C40 H40 107.485 no . . .
C42 C40 H40 107.480 no . . .
C40 C41 H41A 109.466 no . . .
C40 C41 H41B 109.472 no . . .
C40 C41 H41C 109.469 no . . .
H41A C41 H41B 109.479 no . . .
H41A C41 H41C 109.475 no . . .
H41B C41 H41C 109.466 no . . .
C40 C42 H42A 109.477 no . . .
C40 C42 H42B 109.467 no . . .
C40 C42 H42C 109.480 no . . .
H42A C42 H42B 109.466 no . . .
H42A C42 H42C 109.470 no . . .
H42B C42 H42C 109.467 no . . .
C44 C45 H45 118.941 no . . .
C46 C45 H45 118.944 no . . .
C46 C47 H47 118.728 no . . .
C48 C47 H47 118.735 no . . .
C48 C49 H49 106.110 no . . .
C50 C49 H49 106.119 no . . .
C56 C49 H49 106.107 no . . .
C50 C51 H51 119.638 no . . .
C52 C51 H51 119.628 no . . .
C51 C52 H52 119.936 no . . .
C53 C52 H52 119.931 no . . .
C52 C53 H53 119.964 no . . .
C54 C53 H53 119.967 no . . .
C53 C54 H54 120.097 no . . .
C55 C54 H54 120.090 no . . .
C50 C55 H55 119.424 no . . .
C54 C55 H55 119.420 no . . .
C56 C57 H57 119.527 no . . .
C58 C57 H57 119.505 no . . .
C57 C58 H58 119.888 no . . .
C59 C58 H58 119.883 no . . .
C58 C59 H59 120.220 no . . .
C60 C59 H59 120.233 no . . .
C59 C60 H60 119.745 no . . .
C61 C60 H60 119.743 no . . .
C56 C61 H61 119.813 no . . .
C60 C61 H61 119.813 no . . .
C44 C62 H62 106.341 no . . .
C63 C62 H62 106.350 no . . .
C69 C62 H62 106.352 no . . .
C63 C64 H64 119.408 no . . .
C65 C64 H64 119.388 no . . .
C64 C65 H65 119.923 no . . .
C66 C65 H65 119.923 no . . .
C65 C66 H66 120.098 no . . .
C67 C66 H66 120.102 no . . .
C66 C67 H67 120.037 no . . .
C68 C67 H67 120.028 no . . .
C63 C68 H68 119.370 no . . .
C67 C68 H68 119.376 no . . .
C69 C70 H70 119.713 no . . .
C71 C70 H70 119.703 no . . .
C70 C71 H71 119.659 no . . .
C72 C71 H71 119.670 no . . .
C71 C72 H72 120.381 no . . .
C73 C72 H72 120.401 no . . .
C72 C73 H73 119.906 no . . .
C74 C73 H73 119.912 no . . .
C69 C74 H74 119.499 no . . .
C73 C74 H74 119.498 no . . .
C46 C75 H75 106.936 no . . .
C76 C75 H75 106.919 no . . .
C77 C75 H75 106.934 no . . .
C75 C76 H76A 109.462 no . . .
C75 C76 H76B 109.475 no . . .
C75 C76 H76C 109.476 no . . .
H76A C76 H76B 109.471 no . . .
H76A C76 H76C 109.469 no . . .
H76B C76 H76C 109.475 no . . .
C75 C77 H77A 109.467 no . . .
C75 C77 H77B 109.461 no . . .
C75 C77 H77C 109.472 no . . .
H77A C77 H77B 109.479 no . . .
H77A C77 H77C 109.471 no . . .
H77B C77 H77C 109.478 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 179.18(16) no . . . .
C3 N1 C7 C6 -1.4(3) no . . . .
C7 N1 C3 C1 -178.86(16) no . . . .
C7 N1 C3 C4 0.9(3) no . . . .
C1 N2 C8 C9 -99.2(2) no . . . .
C1 N2 C8 C13 82.3(3) no . . . .
C8 N2 C1 S1 -9.9(3) no . . . .
C8 N2 C1 C3 169.91(15) no . . . .
C2 N3 C43 C44 -103.9(2) no . . . .
C2 N3 C43 C48 79.0(3) no . . . .
C43 N3 C2 S2 -8.3(3) no . . . .
C43 N3 C2 C7 171.77(15) no . . . .
S1 C1 C3 N1 161.93(14) no . . . .
S1 C1 C3 C4 -17.9(3) no . . . .
N2 C1 C3 N1 -17.9(3) no . . . .
N2 C1 C3 C4 162.36(16) no . . . .
S2 C2 C7 N1 175.62(13) no . . . .
S2 C2 C7 C6 -3.8(3) no . . . .
N3 C2 C7 N1 -4.5(3) no . . . .
N3 C2 C7 C6 176.06(16) no . . . .
N1 C3 C4 C5 0.1(3) no . . . .
C1 C3 C4 C5 179.84(17) no . . . .
C3 C4 C5 C6 -0.6(4) no . . . .
C4 C5 C6 C7 0.2(4) no . . . .
C5 C6 C7 N1 0.8(4) no . . . .
C5 C6 C7 C2 -179.74(18) no . . . .
N2 C8 C9 C10 176.08(15) no . . . .
N2 C8 C9 C27 -10.4(3) no . . . .
N2 C8 C13 C12 -179.48(15) no . . . .
N2 C8 C13 C14 3.4(3) no . . . .
C9 C8 C13 C12 2.0(3) no . . . .
C9 C8 C13 C14 -175.13(16) no . . . .
C13 C8 C9 C10 -5.4(3) no . . . .
C13 C8 C9 C27 168.07(16) no . . . .
C8 C9 C10 C11 4.2(3) no . . . .
C8 C9 C27 C28 140.36(17) no . . . .
C8 C9 C27 C34 -89.2(2) no . . . .
C10 C9 C27 C28 -46.3(3) no . . . .
C10 C9 C27 C34 84.1(3) no . . . .
C27 C9 C10 C11 -169.25(16) no . . . .
C9 C10 C11 C12 0.3(3) no . . . .
C9 C10 C11 C40 179.35(16) no . . . .
C10 C11 C12 C13 -3.9(3) no . . . .
C10 C11 C40 C41 164.92(18) no . . . .
C10 C11 C40 C42 -71.5(3) no . . . .
C12 C11 C40 C41 -16.1(3) no . . . .
C12 C11 C40 C42 107.5(2) no . . . .
C40 C11 C12 C13 177.06(17) no . . . .
C11 C12 C13 C8 2.8(3) no . . . .
C11 C12 C13 C14 179.85(16) no . . . .
C8 C13 C14 C15 -166.89(15) no . . . .
C8 C13 C14 C21 64.1(3) no . . . .
C12 C13 C14 C15 16.1(3) no . . . .
C12 C13 C14 C21 -112.91(19) no . . . .
C13 C14 C15 C16 51.6(3) no . . . .
C13 C14 C15 C20 -130.26(18) no . . . .
C13 C14 C21 C22 -154.88(16) no . . . .
C13 C14 C21 C26 25.2(3) no . . . .
C15 C14 C21 C22 76.0(2) no . . . .
C15 C14 C21 C26 -103.8(2) no . . . .
C21 C14 C15 C16 179.32(15) no . . . .
C21 C14 C15 C20 -2.6(3) no . . . .
C14 C15 C16 C17 -179.25(16) no . . . .
C14 C15 C20 C19 -179.58(16) no . . . .
C16 C15 C20 C19 -1.4(3) no . . . .
C20 C15 C16 C17 2.5(3) no . . . .
C15 C16 C17 C18 -1.8(4) no . . . .
C16 C17 C18 C19 -0.1(4) no . . . .
C17 C18 C19 C20 1.2(4) no . . . .
C18 C19 C20 C15 -0.4(4) no . . . .
C14 C21 C22 C23 178.36(17) no . . . .
C14 C21 C26 C25 -178.65(17) no . . . .
C22 C21 C26 C25 1.5(3) no . . . .
C26 C21 C22 C23 -1.8(4) no . . . .
C21 C22 C23 C24 0.2(4) no . . . .
C22 C23 C24 C25 1.7(4) no . . . .
C23 C24 C25 C26 -1.9(4) no . . . .
C24 C25 C26 C21 0.4(4) no . . . .
C9 C27 C28 C29 112.43(19) no . . . .
C9 C27 C28 C33 -70.4(2) no . . . .
C9 C27 C34 C35 -27.6(3) no . . . .
C9 C27 C34 C39 152.81(16) no . . . .
C28 C27 C34 C35 102.0(2) no . . . .
C28 C27 C34 C39 -77.7(3) no . . . .
C34 C27 C28 C29 -15.6(3) no . . . .
C34 C27 C28 C33 161.51(15) no . . . .
C27 C28 C29 C30 175.44(16) no . . . .
C27 C28 C33 C32 -176.24(17) no . . . .
C29 C28 C33 C32 1.0(3) no . . . .
C33 C28 C29 C30 -1.7(3) no . . . .
C28 C29 C30 C31 0.6(4) no . . . .
C29 C30 C31 C32 1.2(4) no . . . .
C30 C31 C32 C33 -1.8(4) no . . . .
C31 C32 C33 C28 0.7(4) no . . . .
C27 C34 C35 C36 -178.98(18) no . . . .
C27 C34 C39 C38 178.99(16) no . . . .
C35 C34 C39 C38 -0.7(3) no . . . .
C39 C34 C35 C36 0.7(4) no . . . .
C34 C35 C36 C37 -0.1(4) no . . . .
C35 C36 C37 C38 -0.5(4) no . . . .
C36 C37 C38 C39 0.5(4) no . . . .
C37 C38 C39 C34 0.1(4) no . . . .
N3 C43 C44 C45 -176.57(14) no . . . .
N3 C43 C44 C62 5.3(3) no . . . .
N3 C43 C48 C47 175.85(15) no . . . .
N3 C43 C48 C49 -4.2(3) no . . . .
C44 C43 C48 C47 -1.2(3) no . . . .
C44 C43 C48 C49 178.73(15) no . . . .
C48 C43 C44 C45 0.6(3) no . . . .
C48 C43 C44 C62 -177.61(15) no . . . .
C43 C44 C45 C46 0.5(3) no . . . .
C43 C44 C62 C63 -166.53(15) no . . . .
C43 C44 C62 C69 65.0(2) no . . . .
C45 C44 C62 C63 15.4(3) no . . . .
C45 C44 C62 C69 -113.08(19) no . . . .
C62 C44 C45 C46 178.58(16) no . . . .
C44 C45 C46 C47 -0.8(3) no . . . .
C44 C45 C46 C75 178.88(16) no . . . .
C45 C46 C47 C48 0.1(3) no . . . .
C45 C46 C75 C76 19.3(3) no . . . .
C45 C46 C75 C77 -106.2(2) no . . . .
C47 C46 C75 C76 -161.04(16) no . . . .
C47 C46 C75 C77 73.4(2) no . . . .
C75 C46 C47 C48 -179.59(16) no . . . .
C46 C47 C48 C43 0.9(3) no . . . .
C46 C47 C48 C49 -179.05(16) no . . . .
C43 C48 C49 C50 82.4(2) no . . . .
C43 C48 C49 C56 -147.88(16) no . . . .
C47 C48 C49 C50 -97.7(2) no . . . .
C47 C48 C49 C56 32.0(3) no . . . .
C48 C49 C50 C51 61.8(3) no . . . .
C48 C49 C50 C55 -119.23(18) no . . . .
C48 C49 C56 C57 55.4(2) no . . . .
C48 C49 C56 C61 -126.55(18) no . . . .
C50 C49 C56 C57 -176.46(15) no . . . .
C50 C49 C56 C61 1.6(3) no . . . .
C56 C49 C50 C51 -66.2(3) no . . . .
C56 C49 C50 C55 112.78(19) no . . . .
C49 C50 C51 C52 176.78(17) no . . . .
C49 C50 C55 C54 -178.31(17) no . . . .
C51 C50 C55 C54 0.7(3) no . . . .
C55 C50 C51 C52 -2.2(3) no . . . .
C50 C51 C52 C53 1.8(4) no . . . .
C51 C52 C53 C54 0.2(4) no . . . .
C52 C53 C54 C55 -1.7(4) no . . . .
C53 C54 C55 C50 1.2(4) no . . . .
C49 C56 C57 C58 179.93(15) no . . . .
C49 C56 C61 C60 -179.23(16) no . . . .
C57 C56 C61 C60 -1.2(3) no . . . .
C61 C56 C57 C58 1.7(3) no . . . .
C56 C57 C58 C59 -0.7(3) no . . . .
C57 C58 C59 C60 -1.0(4) no . . . .
C58 C59 C60 C61 1.6(4) no . . . .
C59 C60 C61 C56 -0.5(3) no . . . .
C44 C62 C63 C64 -113.73(19) no . . . .
C44 C62 C63 C68 67.7(2) no . . . .
C44 C62 C69 C70 -131.55(17) no . . . .
C44 C62 C69 C74 49.1(3) no . . . .
C63 C62 C69 C70 100.1(2) no . . . .
C63 C62 C69 C74 -79.3(3) no . . . .
C69 C62 C63 C64 13.5(3) no . . . .
C69 C62 C63 C68 -165.10(15) no . . . .
C62 C63 C64 C65 -178.26(16) no . . . .
C62 C63 C68 C67 178.45(16) no . . . .
C64 C63 C68 C67 -0.2(3) no . . . .
C68 C63 C64 C65 0.4(3) no . . . .
C63 C64 C65 C66 -0.6(4) no . . . .
C64 C65 C66 C67 0.7(4) no . . . .
C65 C66 C67 C68 -0.6(4) no . . . .
C66 C67 C68 C63 0.4(4) no . . . .
C62 C69 C70 C71 179.88(17) no . . . .
C62 C69 C74 C73 179.28(17) no . . . .
C70 C69 C74 C73 -0.1(3) no . . . .
C74 C69 C70 C71 -0.7(3) no . . . .
C69 C70 C71 C72 1.1(4) no . . . .
C70 C71 C72 C73 -0.7(4) no . . . .
C71 C72 C73 C74 -0.2(4) no . . . .
C72 C73 C74 C69 0.6(4) 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 3.097(3) no . .
S1 C8 3.074(2) no . .
S1 C13 3.491(2) no . .
S2 C6 3.087(2) no . .
S2 C43 3.144(2) no . .
S2 C48 3.549(2) no . .
S2 C49 3.501(3) no . .
S2 C74 3.577(3) no . .
N1 N2 2.706(3) no . .
N1 N3 2.654(2) no . .
N1 C5 2.782(3) no . .
N1 C70 3.593(3) no . .
N2 C14 2.874(3) no . .
N2 C21 3.055(3) no . .
N2 C26 3.385(3) no . .
N2 C27 2.859(3) no . .
N2 C34 3.558(3) no . .
N3 C49 2.912(3) no . .
N3 C50 3.373(3) no . .
N3 C55 3.532(3) no . .
N3 C62 2.846(3) no . .
N3 C69 3.066(3) no . .
N3 C70 3.416(3) no . .
C1 C9 3.359(3) no . .
C1 C13 3.263(3) no . .
C1 C14 3.394(3) no . .
C2 C44 3.421(3) no . .
C2 C48 3.280(3) no . .
C2 C49 3.356(3) no . .
C2 C69 3.225(3) no . .
C2 C70 3.243(3) no . .
C3 C6 2.726(3) no . .
C4 C7 2.724(3) no . .
C7 C70 3.384(3) no . .
C8 C11 2.792(3) no . .
C8 C21 3.098(3) no . .
C8 C26 3.250(3) no . .
C8 C34 3.326(3) no . .
C9 C12 2.774(3) no . .
C9 C29 3.584(3) no . .
C9 C33 3.172(4) no . .
C9 C35 2.892(3) no . .
C10 C13 2.784(3) no . .
C10 C28 3.022(3) no . .
C10 C34 3.286(3) no . .
C10 C35 3.215(4) no . .
C10 C42 3.147(5) no . .
C12 C15 2.916(3) no . .
C12 C16 3.028(3) no . .
C12 C21 3.550(3) no . .
C12 C41 2.901(4) no . .
C12 C42 3.467(5) no . .
C13 C16 3.054(3) no . .
C13 C26 2.884(3) no . .
C15 C18 2.794(4) no . .
C15 C22 3.244(3) no . .
C15 C26 3.527(3) no . .
C16 C19 2.743(4) no . .
C17 C20 2.765(4) no . .
C20 C21 2.895(3) no . .
C20 C22 3.247(3) no . .
C21 C24 2.793(4) no . .
C22 C25 2.738(4) no . .
C23 C26 2.765(4) no . .
C24 C70 3.594(4) no . .
C25 C68 3.573(4) no . .
C28 C31 2.791(4) no . .
C28 C35 3.537(4) no . .
C28 C39 3.279(3) no . .
C29 C32 2.761(4) no . .
C29 C34 2.962(3) no . .
C29 C39 3.481(4) no . .
C29 C53 3.518(4) no . .
C30 C33 2.750(4) no . .
C30 C53 3.589(4) no . .
C34 C37 2.793(3) no . .
C35 C38 2.752(4) no . .
C36 C39 2.743(4) no . .
C38 C43 3.491(3) no . .
C38 C44 3.598(3) no . .
C38 C51 3.571(4) no . .
C39 C51 3.560(3) no . .
C43 C46 2.793(3) no . .
C43 C50 3.301(3) no . .
C43 C69 3.123(3) no . .
C43 C74 3.571(3) no . .
C44 C47 2.782(3) no . .
C44 C64 3.599(3) no . .
C44 C68 3.167(3) no . .
C44 C74 2.998(3) no . .
C45 C48 2.792(3) no . .
C45 C63 2.896(3) no . .
C45 C68 3.247(3) no . .
C45 C69 3.555(3) no . .
C45 C76 2.939(3) no . .
C45 C77 3.499(3) no . .
C47 C50 3.435(3) no . .
C47 C51 3.565(3) no . .
C47 C56 2.914(3) no . .
C47 C57 3.175(3) no . .
C47 C77 3.162(3) no . .
C48 C51 3.133(3) no . .
C48 C55 3.587(3) no . .
C48 C57 3.006(3) no . .
C50 C53 2.789(4) no . .
C50 C61 2.948(3) no . .
C51 C54 2.759(3) no . .
C51 C56 3.224(3) no . .
C51 C61 3.198(3) no . .
C52 C55 2.754(4) no . .
C55 C56 3.577(3) no . .
C56 C59 2.794(3) no . .
C57 C60 2.753(4) no . .
C58 C61 2.763(4) no . .
C63 C66 2.794(4) no . .
C63 C70 3.464(3) no . .
C63 C74 3.289(3) no . .
C64 C67 2.753(4) no . .
C64 C69 2.910(3) no . .
C64 C74 3.258(4) no . .
C65 C68 2.748(4) no . .
C69 C72 2.797(4) no . .
C70 C73 2.758(4) no . .
C71 C74 2.751(3) no . .
C4 C52 3.393(4) no . 1_565
C16 C30 3.407(4) no . 1_565
C18 C31 3.548(4) no . 2_666
C24 C59 3.564(4) no . 1_465
C24 C60 3.599(4) no . 1_465
C30 C16 3.407(4) no . 1_545
C31 C18 3.548(4) no . 2_666
C31 C31 3.539(4) no . 2_756
C52 C4 3.393(4) no . 1_545
C59 C24 3.564(4) no . 1_645
C60 C24 3.599(4) no . 1_645
S1 H2 3.4233 no . .
S1 H4 2.7232 no . .
S1 H14 2.8303 no . .
S2 H3 3.4247 no . .
S2 H6 2.6935 no . .
S2 H49 2.6728 no . .
S2 H57 3.2424 no . .
N1 H2 2.3470 no . .
N1 H3 2.2199 no . .
N1 H4 3.2456 no . .
N1 H6 3.2505 no . .
N1 H27 3.3317 no . .
N1 H70 3.1132 no . .
N2 H14 2.6451 no . .
N2 H26 3.4274 no . .
N2 H27 2.3620 no . .
N3 H39 3.1883 no . .
N3 H49 2.5443 no . .
N3 H55 3.2720 no . .
N3 H62 2.6017 no . .
N3 H70 3.4431 no . .
C1 H4 2.6708 no . .
C1 H14 2.7665 no . .
C1 H27 2.9496 no . .
C2 H6 2.6759 no . .
C2 H49 2.6153 no . .
C2 H55 3.3325 no . .
C2 H62 3.4501 no . .
C2 H70 3.4142 no . .
C3 H2 2.4614 no . .
C3 H3 3.5136 no . .
C3 H5 3.2480 no . .
C3 H27 3.5402 no . .
C4 H6 3.2436 no . .
C6 H4 3.2435 no . .
C7 H3 2.4116 no . .
C7 H5 3.2506 no . .
C7 H70 3.2597 no . .
C8 H10 3.2473 no . .
C8 H12 3.2416 no . .
C8 H14 2.6735 no . .
C8 H26 2.9332 no . .
C8 H27 2.5551 no . .
C8 H35 3.3726 no . .
C9 H2 2.8514 no . .
C9 H33 3.0375 no . .
C9 H35 2.5745 no . .
C10 H12 3.2383 no . .
C10 H27 3.2928 no . .
C10 H35 2.5515 no . .
C10 H40 2.6755 no . .
C10 H42A 2.8589 no . .
C10 H42B 3.4638 no . .
C11 H35 3.2782 no . .
C11 H41A 2.7471 no . .
C11 H41B 2.7496 no . .
C11 H41C 3.3707 no . .
C11 H42A 2.6466 no . .
C11 H42B 2.6734 no . .
C11 H42C 3.3196 no . .
C12 H10 3.2412 no . .
C12 H14 3.2122 no . .
C12 H16 2.8063 no . .
C12 H26 3.0802 no . .
C12 H40 3.2290 no . .
C12 H41A 2.7252 no . .
C12 H41B 2.9175 no . .
C12 H42B 3.3312 no . .
C13 H2 2.9696 no . .
C13 H16 2.8289 no . .
C13 H26 2.5640 no . .
C14 H2 3.2515 no . .
C14 H12 2.7036 no . .
C14 H16 2.6559 no . .
C14 H20 2.7283 no . .
C14 H22 2.6424 no . .
C14 H26 2.7244 no . .
C15 H12 2.5422 no . .
C15 H17 3.2708 no . .
C15 H19 3.2641 no . .
C15 H22 3.1590 no . .
C16 H12 2.5418 no . .
C16 H14 2.7597 no . .
C16 H18 3.2486 no . .
C16 H20 3.2438 no . .
C17 H12 3.3959 no . .
C17 H19 3.2392 no . .
C18 H16 3.2431 no . .
C18 H20 3.2526 no . .
C19 H17 3.2404 no . .
C20 H12 3.4368 no . .
C20 H14 3.1214 no . .
C20 H16 3.2392 no . .
C20 H18 3.2582 no . .
C20 H22 3.1908 no . .
C21 H2 3.0038 no . .
C21 H20 2.5237 no . .
C21 H23 3.2684 no . .
C21 H25 3.2692 no . .
C22 H14 2.6002 no . .
C22 H20 2.6837 no . .
C22 H24 3.2389 no . .
C22 H26 3.2414 no . .
C22 H70 3.5769 no . .
C23 H20 3.5082 no . .
C23 H25 3.2359 no . .
C23 H70 3.0069 no . .
C24 H22 3.2320 no . .
C24 H26 3.2569 no . .
C24 H70 3.0106 no . .
C25 H23 3.2383 no . .
C25 H62 3.4952 no . .
C26 H2 3.0942 no . .
C26 H14 3.2430 no . .
C26 H20 3.2410 no . .
C26 H22 3.2367 no . .
C26 H24 3.2614 no . .
C27 H2 3.0109 no . .
C27 H10 2.6847 no . .
C27 H29 2.7335 no . .
C27 H33 2.6350 no . .
C27 H35 2.7326 no . .
C27 H39 2.6446 no . .
C28 H10 2.7314 no . .
C28 H30 3.2663 no . .
C28 H32 3.2681 no . .
C28 H39 3.2179 no . .
C28 H53 3.5993 no . .
C29 H10 3.1222 no . .
C29 H27 3.2074 no . .
C29 H31 3.2624 no . .
C29 H33 3.2444 no . .
C29 H39 3.5384 no . .
C29 H53 3.1273 no . .
C30 H32 3.2341 no . .
C30 H53 2.8726 no . .
C31 H29 3.2563 no . .
C31 H33 3.2418 no . .
C31 H53 3.1530 no . .
C32 H30 3.2350 no . .
C33 H10 3.4377 no . .
C33 H27 2.6068 no . .
C33 H29 3.2487 no . .
C33 H31 3.2455 no . .
C33 H54 3.4316 no . .
C34 H2 3.3371 no . .
C34 H10 3.3593 no . .
C34 H29 2.6324 no . .
C34 H36 3.2618 no . .
C34 H38 3.2652 no . .
C35 H10 3.2771 no . .
C35 H27 3.2539 no . .
C35 H29 3.0953 no . .
C35 H37 3.2539 no . .
C35 H39 3.2396 no . .
C36 H38 3.2254 no . .
C36 H68 3.1927 no . .
C37 H35 3.2476 no . .
C37 H39 3.2470 no . .
C37 H68 2.8261 no . .
C38 H3 3.4889 no . .
C38 H36 3.2245 no . .
C38 H51 3.5677 no . .
C38 H68 3.3324 no . .
C39 H3 2.9781 no . .
C39 H27 2.5882 no . .
C39 H29 3.1260 no . .
C39 H35 3.2408 no . .
C39 H37 3.2538 no . .
C40 H10 2.6752 no . .
C40 H12 2.6827 no . .
C41 H12 2.5392 no . .
C41 H42A 3.2913 no . .
C41 H42B 2.6691 no . .
C41 H42C 2.5911 no . .
C42 H10 3.0743 no . .
C42 H12 3.5864 no . .
C42 H41A 2.6622 no . .
C42 H41B 3.2918 no . .
C42 H41C 2.5971 no . .
C43 H38 3.0128 no . .
C43 H39 3.4563 no . .
C43 H45 3.2559 no . .
C43 H47 3.2465 no . .
C43 H49 2.6080 no . .
C43 H62 2.6884 no . .
C43 H74 3.4798 no . .
C44 H3 2.8109 no . .
C44 H38 3.2227 no . .
C44 H68 3.0324 no . .
C44 H74 2.7711 no . .
C45 H38 3.3453 no . .
C45 H47 3.2412 no . .
C45 H62 3.2120 no . .
C45 H68 3.1915 no . .
C45 H74 3.1075 no . .
C45 H75 3.2400 no . .
C45 H76A 2.8879 no . .
C45 H76C 2.8364 no . .
C45 H77C 3.4023 no . .
C46 H38 3.3008 no . .
C46 H76A 2.8343 no . .
C46 H76B 3.3734 no . .
C46 H76C 2.6850 no . .
C46 H77A 2.6444 no . .
C46 H77B 3.3410 no . .
C46 H77C 2.7475 no . .
C47 H38 3.0983 no . .
C47 H45 3.2425 no . .
C47 H49 3.2654 no . .
C47 H51 3.0354 no . .
C47 H57 3.0680 no . .
C47 H75 2.6185 no . .
C47 H77A 2.8495 no . .
C47 H77C 3.5604 no . .
C48 H3 2.9814 no . .
C48 H38 2.9764 no . .
C48 H51 2.9847 no . .
C48 H57 2.7917 no . .
C49 H3 3.3599 no . .
C49 H47 2.6876 no . .
C49 H51 2.7092 no . .
C49 H55 2.6581 no . .
C49 H57 2.6249 no . .
C49 H61 2.7481 no . .
C50 H3 3.4382 no . .
C50 H38 3.4129 no . .
C50 H39 2.8953 no . .
C50 H47 3.5025 no . .
C50 H52 3.2721 no . .
C50 H54 3.2700 no . .
C50 H61 2.5946 no . .
C51 H38 3.0141 no . .
C51 H39 2.9897 no . .
C51 H47 3.4458 no . .
C51 H49 3.3201 no . .
C51 H53 3.2504 no . .
C51 H55 3.2434 no . .
C51 H61 2.6114 no . .
C52 H39 3.1194 no . .
C52 H54 3.2397 no . .
C52 H61 3.4398 no . .
C53 H39 3.1173 no . .
C53 H51 3.2463 no . .
C53 H55 3.2451 no . .
C54 H39 2.9801 no . .
C54 H52 3.2391 no . .
C55 H3 3.4053 no . .
C55 H39 2.8705 no . .
C55 H49 2.5038 no . .
C55 H51 3.2432 no . .
C55 H53 3.2503 no . .
C55 H61 3.4417 no . .
C56 H47 2.5927 no . .
C56 H51 3.1367 no . .
C56 H58 3.2704 no . .
C56 H60 3.2667 no . .
C57 H47 2.9040 no . .
C57 H49 2.6957 no . .
C57 H59 3.2527 no . .
C57 H61 3.2482 no . .
C58 H60 3.2364 no . .
C59 H57 3.2479 no . .
C59 H61 3.2581 no . .
C60 H58 3.2365 no . .
C61 H47 3.2708 no . .
C61 H49 3.1544 no . .
C61 H51 3.0945 no . .
C61 H57 3.2451 no . .
C61 H59 3.2638 no . .
C62 H3 3.0200 no . .
C62 H45 2.7025 no . .
C62 H64 2.7216 no . .
C62 H68 2.6509 no . .
C62 H70 2.6774 no . .
C62 H74 2.6812 no . .
C63 H24 3.2590 no . .
C63 H25 3.2732 no . .
C63 H45 2.5178 no . .
C63 H65 3.2667 no . .
C63 H67 3.2751 no . .
C63 H70 3.5508 no . .
C63 H74 3.2602 no . .
C64 H24 3.0870 no . .
C64 H45 3.1780 no . .
C64 H62 3.2034 no . .
C64 H66 3.2518 no . .
C64 H68 3.2345 no . .
C64 H74 3.2161 no . .
C65 H24 3.4574 no . .
C65 H67 3.2351 no . .
C66 H64 3.2451 no . .
C66 H68 3.2428 no . .
C67 H25 3.1033 no . .
C67 H65 3.2347 no . .
C68 H25 2.8648 no . .
C68 H45 2.7921 no . .
C68 H62 2.6534 no . .
C68 H64 3.2361 no . .
C68 H66 3.2490 no . .
C69 H3 3.4506 no . .
C69 H64 2.5535 no . .
C69 H71 3.2644 no . .
C69 H73 3.2676 no . .
C70 H24 3.4848 no . .
C70 H62 2.5398 no . .
C70 H64 3.3610 no . .
C70 H72 3.2612 no . .
C70 H74 3.2394 no . .
C71 H73 3.2369 no . .
C72 H70 3.2549 no . .
C72 H74 3.2544 no . .
C73 H64 3.4679 no . .
C73 H71 3.2362 no . .
C74 H62 3.2962 no . .
C74 H64 2.6220 no . .
C74 H70 3.2403 no . .
C74 H72 3.2611 no . .
C75 H45 2.7118 no . .
C75 H47 2.6315 no . .
C76 H45 2.5884 no . .
C76 H77A 3.3406 no . .
C76 H77B 2.6785 no . .
C76 H77C 2.6898 no . .
C77 H47 3.0749 no . .
C77 H76A 2.6491 no . .
C77 H76B 2.7208 no . .
C77 H76C 3.3392 no . .
H2 H3 3.1060 no . .
H2 H14 3.1322 no . .
H2 H26 3.2281 no . .
H2 H27 2.4816 no . .
H2 H62 3.4192 no . .
H2 H70 3.3809 no . .
H3 H27 3.3973 no . .
H3 H38 3.4824 no . .
H3 H39 2.5608 no . .
H3 H49 3.0767 no . .
H3 H55 3.2246 no . .
H3 H62 2.4884 no . .
H3 H70 3.4122 no . .
H4 H5 2.3413 no . .
H5 H6 2.3473 no . .
H10 H27 3.5715 no . .
H10 H29 3.1990 no . .
H10 H35 2.6581 no . .
H10 H40 2.5503 no . .
H10 H42A 2.5647 no . .
H10 H42B 3.5884 no . .
H12 H14 3.4505 no . .
H12 H16 2.5432 no . .
H12 H26 3.3780 no . .
H12 H40 3.4743 no . .
H12 H41A 2.1286 no . .
H12 H41B 2.5449 no . .
H12 H41C 3.4922 no . .
H12 H42B 3.3335 no . .
H14 H16 2.7062 no . .
H14 H20 3.3199 no . .
H14 H22 2.4488 no . .
H14 H26 3.5259 no . .
H16 H17 2.3169 no . .
H16 H41B 3.5313 no . .
H17 H18 2.3423 no . .
H18 H19 2.3187 no . .
H19 H20 2.3313 no . .
H20 H22 2.7854 no . .
H22 H23 2.3117 no . .
H23 H24 2.3325 no . .
H23 H70 3.1545 no . .
H23 H71 3.5361 no . .
H24 H25 2.3224 no . .
H24 H64 3.2651 no . .
H24 H70 3.1381 no . .
H25 H26 2.3368 no . .
H25 H62 3.4444 no . .
H25 H67 3.3820 no . .
H25 H68 3.0101 no . .
H26 H35 3.4717 no . .
H27 H29 3.4873 no . .
H27 H33 2.4837 no . .
H27 H35 3.5340 no . .
H27 H39 2.4237 no . .
H29 H30 2.3428 no . .
H29 H35 3.3523 no . .
H29 H39 3.3987 no . .
H29 H53 3.4913 no . .
H30 H31 2.3204 no . .
H30 H53 3.0948 no . .
H31 H32 2.3295 no . .
H31 H53 3.5142 no . .
H32 H33 2.3154 no . .
H35 H36 2.3259 no . .
H35 H42A 3.1803 no . .
H36 H37 2.3160 no . .
H36 H68 3.3902 no . .
H37 H38 2.3286 no . .
H37 H68 2.7966 no . .
H37 H77C 3.3694 no . .
H38 H39 2.3259 no . .
H38 H47 3.5856 no . .
H38 H51 2.8431 no . .
H39 H51 3.5136 no . .
H39 H54 3.5018 no . .
H39 H55 3.3584 no . .
H40 H41A 2.8367 no . .
H40 H41B 2.3215 no . .
H40 H41C 2.3277 no . .
H40 H42A 2.3172 no . .
H40 H42B 2.8371 no . .
H40 H42C 2.3334 no . .
H41A H42A 3.5673 no . .
H41A H42B 2.5166 no . .
H41A H42C 2.9068 no . .
H41B H42B 3.5702 no . .
H41B H42C 3.4800 no . .
H41C H42A 3.4806 no . .
H41C H42B 2.9261 no . .
H41C H42C 2.3624 no . .
H45 H62 3.4431 no . .
H45 H64 3.5542 no . .
H45 H68 2.9527 no . .
H45 H74 3.1874 no . .
H45 H75 3.4963 no . .
H45 H76A 2.3230 no . .
H45 H76B 3.5609 no . .
H45 H76C 2.4438 no . .
H45 H77C 3.4168 no . .
H47 H49 3.5312 no . .
H47 H51 2.7743 no . .
H47 H57 3.0602 no . .
H47 H75 2.4631 no . .
H47 H77A 2.5723 no . .
H49 H55 2.2709 no . .
H49 H57 2.6155 no . .
H49 H61 3.3830 no . .
H51 H52 2.3309 no . .
H51 H61 2.6423 no . .
H52 H53 2.3222 no . .
H53 H54 2.3266 no . .
H54 H55 2.3316 no . .
H57 H58 2.3236 no . .
H58 H59 2.3306 no . .
H59 H60 2.3234 no . .
H60 H61 2.3399 no . .
H62 H64 3.4568 no . .
H62 H68 2.5403 no . .
H62 H70 2.3328 no . .
H62 H74 3.5917 no . .
H64 H65 2.3284 no . .
H64 H74 2.6689 no . .
H65 H66 2.3231 no . .
H66 H67 2.3264 no . .
H67 H68 2.3273 no . .
H70 H71 2.3301 no . .
H71 H72 2.3263 no . .
H72 H73 2.3352 no . .
H73 H74 2.3308 no . .
H75 H76A 2.8441 no . .
H75 H76B 2.2874 no . .
H75 H76C 2.3891 no . .
H75 H77A 2.3554 no . .
H75 H77B 2.3169 no . .
H75 H77C 2.8470 no . .
H76A H77A 3.5531 no . .
H76A H77B 2.9086 no . .
H76A H77C 2.4724 no . .
H76B H77B 2.5374 no . .
H76B H77C 3.0321 no . .
H76C H77B 3.5878 no . .
H76C H77C 3.5613 no . .
S1 H32 3.0017 no . 2_766
S1 H41C 2.9566 no . 2_666
S2 H25 3.4796 no . 1_655
S2 H67 3.1222 no . 1_655
S2 H76B 3.5108 no . 2_755
C1 H52 3.3120 no . 1_565
C3 H52 3.2045 no . 1_565
C4 H41A 3.0406 no . 1_655
C4 H52 3.0084 no . 1_565
C5 H12 3.2326 no . 1_655
C5 H41A 3.3008 no . 1_655
C5 H61 3.3118 no . 1_565
C6 H26 3.2882 no . 1_655
C6 H60 3.5011 no . 1_565
C9 H41B 3.2918 no . 2_666
C10 H41B 2.8888 no . 2_666
C11 H41B 3.1239 no . 2_666
C12 H5 3.4881 no . 1_455
C12 H40 3.4877 no . 2_666
C15 H5 3.0983 no . 1_455
C15 H29 3.1417 no . 1_565
C15 H30 3.3049 no . 1_565
C16 H29 3.2046 no . 1_565
C16 H30 2.7119 no . 1_565
C16 H40 3.3903 no . 2_666
C17 H17 3.2380 no . 2_676
C17 H29 3.3766 no . 1_565
C17 H30 3.2584 no . 1_565
C18 H29 3.4384 no . 1_565
C18 H31 3.3510 no . 2_666
C18 H42A 3.2644 no . 1_565
C18 H54 3.5992 no . 1_465
C19 H5 3.0886 no . 1_455
C19 H29 3.3277 no . 1_565
C19 H61 3.3914 no . 1_465
C20 H5 2.7125 no . 1_455
C20 H29 3.1818 no . 1_565
C20 H61 3.4477 no . 1_465
C21 H60 3.5718 no . 1_465
C22 H52 3.0428 no . 1_565
C23 H37 3.4648 no . 1_565
C23 H38 3.4517 no . 1_565
C23 H59 3.3569 no . 1_465
C23 H60 3.3758 no . 1_465
C23 H77A 3.1159 no . 1_565
C23 H77C 3.3928 no . 1_565
C24 H59 2.9696 no . 1_465
C24 H60 3.0256 no . 1_465
C24 H77A 3.4440 no . 1_565
C24 H77C 3.5887 no . 1_565
C25 H6 3.3378 no . 1_455
C25 H60 2.9006 no . 1_465
C26 H6 3.0018 no . 1_455
C26 H60 3.1963 no . 1_465
C29 H17 3.3687 no . 2_666
C30 H16 3.3272 no . 1_545
C30 H17 3.0660 no . 2_666
C30 H18 3.4180 no . 2_666
C31 H17 3.2016 no . 2_666
C31 H18 2.9778 no . 2_666
C31 H31 3.1455 no . 2_756
C31 H32 3.5695 no . 2_756
C31 H53 3.4806 no . 2_756
C32 H17 3.5811 no . 2_666
C32 H31 3.1917 no . 2_756
C32 H53 3.5112 no . 2_756
C33 H41B 3.4129 no . 2_666
C33 H41C 3.5715 no . 2_666
C35 H19 3.4540 no . 1_545
C36 H19 3.3183 no . 1_545
C36 H20 3.5230 no . 1_545
C37 H22 3.4544 no . 1_545
C37 H23 3.3984 no . 1_545
C38 H22 3.1209 no . 1_545
C38 H23 3.2424 no . 1_545
C39 H22 3.5777 no . 1_545
C40 H16 3.4672 no . 2_666
C41 H33 3.3375 no . 2_666
C42 H18 3.4131 no . 1_545
C42 H54 2.8838 no . 1_455
C42 H55 3.2492 no . 1_455
C45 H76C 3.4881 no . 2_755
C46 H76C 2.9572 no . 2_755
C47 H71 3.5684 no . 1_545
C47 H76C 3.0035 no . 2_755
C48 H76C 3.5813 no . 2_755
C49 H36 3.4377 no . 1_655
C50 H19 3.2956 no . 1_645
C51 H22 3.4442 no . 1_545
C51 H71 3.2794 no . 1_545
C52 H4 3.1241 no . 1_545
C52 H22 2.9684 no . 1_545
C53 H4 3.2608 no . 1_545
C53 H31 3.3623 no . 2_756
C54 H18 3.1621 no . 1_645
C54 H19 3.1446 no . 1_645
C54 H31 3.3164 no . 2_756
C54 H42A 3.3159 no . 1_655
C54 H42B 3.5915 no . 1_655
C54 H42C 3.3694 no . 1_655
C55 H19 2.8644 no . 1_645
C55 H42A 3.4805 no . 1_655
C55 H42B 3.4779 no . 1_655
C56 H36 3.0258 no . 1_655
C57 H36 3.2384 no . 1_655
C57 H37 3.4472 no . 1_655
C57 H67 3.2278 no . 1_655
C57 H76A 3.5340 no . 2_755
C57 H76B 3.4879 no . 2_755
C57 H76C 3.2524 no . 2_755
C58 H37 3.0242 no . 1_655
C58 H67 3.5322 no . 1_655
C59 H24 3.5082 no . 1_645
C59 H37 3.0199 no . 1_655
C59 H65 3.3931 no . 2_755
C59 H72 3.1954 no . 1_545
C59 H77C 3.5704 no . 1_655
C60 H20 3.1429 no . 1_645
C60 H37 3.4137 no . 1_655
C60 H71 3.5405 no . 1_545
C60 H72 3.1549 no . 1_545
C61 H19 3.3487 no . 1_645
C61 H20 3.2095 no . 1_645
C61 H36 3.3340 no . 1_655
C61 H71 3.1174 no . 1_545
C61 H72 3.5230 no . 1_545
C64 H72 3.5634 no . 2_765
C64 H73 3.2434 no . 2_765
C65 H59 3.3280 no . 2_755
C65 H65 3.4737 no . 2_665
C65 H72 3.5678 no . 2_765
C65 H73 3.5595 no . 2_765
C66 H58 3.5004 no . 2_755
C66 H59 3.5201 no . 2_755
C66 H65 3.5474 no . 2_665
C67 H57 3.5313 no . 1_455
C70 H77A 3.3989 no . 1_565
C71 H47 3.3067 no . 1_565
C71 H51 3.3548 no . 1_565
C71 H77A 3.0487 no . 1_565
C72 H47 3.5192 no . 1_565
C72 H64 3.4571 no . 2_765
C72 H77A 3.5657 no . 1_565
C73 H64 3.1466 no . 2_765
C73 H77B 3.2343 no . 2_755
C74 H75 3.2567 no . 2_755
C74 H76B 3.2924 no . 2_755
C74 H77B 3.5740 no . 2_755
C75 H74 3.1230 no . 2_755
C75 H76C 3.3469 no . 2_755
C76 H57 2.8919 no . 2_755
C76 H66 3.4894 no . 2_655
C76 H67 3.4978 no . 2_655
C76 H74 3.2833 no . 2_755
C77 H23 2.9448 no . 1_545
C77 H24 3.2870 no . 1_545
C77 H66 3.2313 no . 2_655
C77 H73 3.3491 no . 2_755
C77 H74 3.5924 no . 2_755
H4 C52 3.1241 no . 1_565
H4 C53 3.2608 no . 1_565
H4 H32 2.9561 no . 2_766
H4 H41A 2.8919 no . 1_655
H4 H52 2.8485 no . 1_565
H4 H53 3.0951 no . 1_565
H5 C12 3.4881 no . 1_655
H5 C15 3.0983 no . 1_655
H5 C19 3.0886 no . 1_655
H5 C20 2.7125 no . 1_655
H5 H12 2.8013 no . 1_655
H5 H19 3.3995 no . 1_655
H5 H20 2.8056 no . 1_655
H5 H26 3.4386 no . 1_655
H5 H41A 3.3492 no . 1_655
H5 H60 3.4909 no . 1_565
H5 H61 3.0097 no . 1_565
H6 C25 3.3378 no . 1_655
H6 C26 3.0018 no . 1_655
H6 H25 3.1942 no . 1_655
H6 H26 2.5809 no . 1_655
H6 H60 2.8965 no . 1_565
H10 H16 3.5540 no . 2_666
H10 H17 3.1987 no . 2_666
H10 H41B 3.0365 no . 2_666
H12 C5 3.2326 no . 1_455
H12 H5 2.8013 no . 1_455
H14 H29 3.5581 no . 1_565
H14 H30 3.1082 no . 1_565
H14 H52 3.0198 no . 1_565
H16 C30 3.3272 no . 1_565
H16 C40 3.4672 no . 2_666
H16 H10 3.5540 no . 2_666
H16 H30 2.4786 no . 1_565
H16 H40 2.4732 no . 2_666
H17 C17 3.2380 no . 2_676
H17 C29 3.3687 no . 2_666
H17 C30 3.0660 no . 2_666
H17 C31 3.2016 no . 2_666
H17 C32 3.5811 no . 2_666
H17 H10 3.1987 no . 2_666
H17 H17 2.7411 no . 2_676
H17 H30 3.4349 no . 1_565
H17 H30 3.3205 no . 2_666
H17 H31 3.5455 no . 2_666
H18 C30 3.4180 no . 2_666
H18 C31 2.9778 no . 2_666
H18 C42 3.4131 no . 1_565
H18 C54 3.1621 no . 1_465
H18 H30 3.3963 no . 2_666
H18 H31 2.6210 no . 2_666
H18 H42A 2.5513 no . 1_565
H18 H42C 3.4738 no . 1_565
H18 H54 2.8447 no . 1_465
H19 C35 3.4540 no . 1_565
H19 C36 3.3183 no . 1_565
H19 C50 3.2956 no . 1_465
H19 C54 3.1446 no . 1_465
H19 C55 2.8644 no . 1_465
H19 C61 3.3487 no . 1_465
H19 H5 3.3995 no . 1_455
H19 H35 3.2619 no . 1_565
H19 H36 3.0129 no . 1_565
H19 H42A 3.4057 no . 1_565
H19 H54 3.4216 no . 1_465
H19 H55 2.9601 no . 1_465
H19 H61 2.8636 no . 1_465
H20 C36 3.5230 no . 1_565
H20 C60 3.1429 no . 1_465
H20 C61 3.2095 no . 1_465
H20 H5 2.8056 no . 1_455
H20 H36 3.5620 no . 1_565
H20 H60 2.8444 no . 1_465
H20 H61 2.9731 no . 1_465
H22 C37 3.4544 no . 1_565
H22 C38 3.1209 no . 1_565
H22 C39 3.5777 no . 1_565
H22 C51 3.4442 no . 1_565
H22 C52 2.9684 no . 1_565
H22 H29 3.4938 no . 1_565
H22 H38 3.1063 no . 1_565
H22 H51 3.2828 no . 1_565
H22 H52 2.4019 no . 1_565
H23 C37 3.3984 no . 1_565
H23 C38 3.2424 no . 1_565
H23 C77 2.9448 no . 1_565
H23 H37 3.0463 no . 1_565
H23 H38 2.7431 no . 1_565
H23 H51 3.1147 no . 1_565
H23 H59 3.3819 no . 1_465
H23 H77A 2.3509 no . 1_565
H23 H77B 3.5144 no . 1_565
H23 H77C 2.6882 no . 1_565
H24 C59 3.5082 no . 1_465
H24 C77 3.2870 no . 1_565
H24 H59 2.7235 no . 1_465
H24 H60 3.4102 no . 1_465
H24 H77A 3.0236 no . 1_565
H24 H77B 3.1863 no . 1_565
H24 H77C 3.0965 no . 1_565
H25 S2 3.4796 no . 1_455
H25 H6 3.1942 no . 1_455
H25 H60 3.1954 no . 1_465
H26 C6 3.2882 no . 1_455
H26 H5 3.4386 no . 1_455
H26 H6 2.5809 no . 1_455
H29 C15 3.1417 no . 1_545
H29 C16 3.2046 no . 1_545
H29 C17 3.3766 no . 1_545
H29 C18 3.4384 no . 1_545
H29 C19 3.3277 no . 1_545
H29 C20 3.1818 no . 1_545
H29 H14 3.5581 no . 1_545
H29 H22 3.4938 no . 1_545
H30 C15 3.3049 no . 1_545
H30 C16 2.7119 no . 1_545
H30 C17 3.2584 no . 1_545
H30 H14 3.1082 no . 1_545
H30 H16 2.4786 no . 1_545
H30 H17 3.4349 no . 1_545
H30 H17 3.3205 no . 2_666
H30 H18 3.3963 no . 2_666
H31 C18 3.3510 no . 2_666
H31 C31 3.1455 no . 2_756
H31 C32 3.1917 no . 2_756
H31 C53 3.3623 no . 2_756
H31 C54 3.3164 no . 2_756
H31 H17 3.5455 no . 2_666
H31 H18 2.6210 no . 2_666
H31 H31 3.0109 no . 2_756
H31 H32 3.1132 no . 2_756
H31 H42C 3.5090 no . 2_656
H31 H53 2.8240 no . 2_756
H31 H54 2.7433 no . 2_756
H32 S1 3.0017 no . 2_766
H32 C31 3.5695 no . 2_756
H32 H4 2.9561 no . 2_766
H32 H31 3.1132 no . 2_756
H32 H53 2.8832 no . 2_756
H33 C41 3.3375 no . 2_666
H33 H41A 3.5058 no . 2_666
H33 H41B 3.0964 no . 2_666
H33 H41C 2.8914 no . 2_666
H33 H42C 3.4931 no . 1_655
H35 H19 3.2619 no . 1_545
H36 C49 3.4377 no . 1_455
H36 C56 3.0258 no . 1_455
H36 C57 3.2384 no . 1_455
H36 C61 3.3340 no . 1_455
H36 H19 3.0129 no . 1_545
H36 H20 3.5620 no . 1_545
H36 H49 2.9212 no . 1_455
H36 H55 3.5291 no . 1_455
H36 H57 3.5363 no . 1_455
H37 C23 3.4648 no . 1_545
H37 C57 3.4472 no . 1_455
H37 C58 3.0242 no . 1_455
H37 C59 3.0199 no . 1_455
H37 C60 3.4137 no . 1_455
H37 H23 3.0463 no . 1_545
H37 H58 3.2879 no . 1_455
H37 H59 3.2957 no . 1_455
H38 C23 3.4517 no . 1_545
H38 H22 3.1063 no . 1_545
H38 H23 2.7431 no . 1_545
H40 C12 3.4877 no . 2_666
H40 C16 3.3903 no . 2_666
H40 H16 2.4732 no . 2_666
H40 H41B 3.2593 no . 2_666
H41A C4 3.0406 no . 1_455
H41A C5 3.3008 no . 1_455
H41A H4 2.8919 no . 1_455
H41A H5 3.3492 no . 1_455
H41A H33 3.5058 no . 2_666
H41B C9 3.2918 no . 2_666
H41B C10 2.8888 no . 2_666
H41B C11 3.1239 no . 2_666
H41B C33 3.4129 no . 2_666
H41B H10 3.0365 no . 2_666
H41B H33 3.0964 no . 2_666
H41B H40 3.2593 no . 2_666
H41C S1 2.9566 no . 2_666
H41C C33 3.5715 no . 2_666
H41C H33 2.8914 no . 2_666
H42A C18 3.2644 no . 1_545
H42A C54 3.3159 no . 1_455
H42A C55 3.4805 no . 1_455
H42A H18 2.5513 no . 1_545
H42A H19 3.4057 no . 1_545
H42A H54 2.6780 no . 1_455
H42A H55 2.9932 no . 1_455
H42B C54 3.5915 no . 1_455
H42B C55 3.4779 no . 1_455
H42B H54 3.0102 no . 1_455
H42B H55 2.7690 no . 1_455
H42C C54 3.3694 no . 1_455
H42C H18 3.4738 no . 1_545
H42C H31 3.5090 no . 2_656
H42C H33 3.4931 no . 1_455
H42C H54 2.4955 no . 1_455
H42C H55 3.5006 no . 1_455
H45 H75 3.5410 no . 2_755
H47 C71 3.3067 no . 1_545
H47 C72 3.5192 no . 1_545
H47 H71 2.7443 no . 1_545
H47 H72 3.1614 no . 1_545
H47 H76C 3.1880 no . 2_755
H49 H36 2.9212 no . 1_655
H51 C71 3.3548 no . 1_545
H51 H22 3.2828 no . 1_545
H51 H23 3.1147 no . 1_545
H51 H71 2.4448 no . 1_545
H52 C1 3.3120 no . 1_545
H52 C3 3.2045 no . 1_545
H52 C4 3.0084 no . 1_545
H52 C22 3.0428 no . 1_545
H52 H4 2.8485 no . 1_545
H52 H14 3.0198 no . 1_545
H52 H22 2.4019 no . 1_545
H53 C31 3.4806 no . 2_756
H53 C32 3.5112 no . 2_756
H53 H4 3.0951 no . 1_545
H53 H31 2.8240 no . 2_756
H53 H32 2.8832 no . 2_756
H54 C18 3.5992 no . 1_645
H54 C42 2.8838 no . 1_655
H54 H18 2.8447 no . 1_645
H54 H19 3.4216 no . 1_645
H54 H31 2.7433 no . 2_756
H54 H42A 2.6780 no . 1_655
H54 H42B 3.0102 no . 1_655
H54 H42C 2.4955 no . 1_655
H55 C42 3.2492 no . 1_655
H55 H19 2.9601 no . 1_645
H55 H36 3.5291 no . 1_655
H55 H42A 2.9932 no . 1_655
H55 H42B 2.7690 no . 1_655
H55 H42C 3.5006 no . 1_655
H57 C67 3.5313 no . 1_655
H57 C76 2.8919 no . 2_755
H57 H36 3.5363 no . 1_655
H57 H67 2.6037 no . 1_655
H57 H76A 2.9061 no . 2_755
H57 H76B 2.6090 no . 2_755
H57 H76C 2.6739 no . 2_755
H58 C66 3.5004 no . 2_755
H58 H37 3.2879 no . 1_655
H58 H66 3.4994 no . 2_755
H58 H67 3.2086 no . 1_655
H58 H76A 3.0937 no . 2_755
H58 H76C 3.5684 no . 2_755
H58 H77C 3.5258 no . 1_655
H59 C23 3.3569 no . 1_645
H59 C24 2.9696 no . 1_645
H59 C65 3.3280 no . 2_755
H59 C66 3.5201 no . 2_755
H59 H23 3.3819 no . 1_645
H59 H24 2.7235 no . 1_645
H59 H37 3.2957 no . 1_655
H59 H65 2.8408 no . 2_755
H59 H66 3.2032 no . 2_755
H59 H72 3.4558 no . 1_545
H59 H77C 2.9310 no . 1_655
H60 C6 3.5011 no . 1_545
H60 C21 3.5718 no . 1_645
H60 C23 3.3758 no . 1_645
H60 C24 3.0256 no . 1_645
H60 C25 2.9006 no . 1_645
H60 C26 3.1963 no . 1_645
H60 H5 3.4909 no . 1_545
H60 H6 2.8965 no . 1_545
H60 H20 2.8444 no . 1_645
H60 H24 3.4102 no . 1_645
H60 H25 3.1954 no . 1_645
H60 H72 3.4123 no . 1_545
H61 C5 3.3118 no . 1_545
H61 C19 3.3914 no . 1_645
H61 C20 3.4477 no . 1_645
H61 H5 3.0097 no . 1_545
H61 H19 2.8636 no . 1_645
H61 H20 2.9731 no . 1_645
H61 H71 3.0014 no . 1_545
H64 C72 3.4571 no . 2_765
H64 C73 3.1466 no . 2_765
H64 H72 3.0815 no . 2_765
H64 H73 2.4468 no . 2_765
H64 H77B 3.3325 no . 1_565
H65 C59 3.3931 no . 2_755
H65 C65 3.4737 no . 2_665
H65 C66 3.5474 no . 2_665
H65 H59 2.8408 no . 2_755
H65 H65 3.0928 no . 2_665
H65 H66 3.2412 no . 2_665
H65 H72 3.1018 no . 2_765
H65 H73 3.1031 no . 2_765
H66 C76 3.4894 no . 2_655
H66 C77 3.2313 no . 2_655
H66 H58 3.4994 no . 2_755
H66 H59 3.2032 no . 2_755
H66 H65 3.2412 no . 2_665
H66 H73 3.5514 no . 1_455
H66 H76A 3.1391 no . 2_655
H66 H76B 3.0727 no . 2_655
H66 H77B 2.6832 no . 2_655
H66 H77C 2.9444 no . 2_655
H67 S2 3.1222 no . 1_455
H67 C57 3.2278 no . 1_455
H67 C58 3.5322 no . 1_455
H67 C76 3.4978 no . 2_655
H67 H57 2.6037 no . 1_455
H67 H58 3.2086 no . 1_455
H67 H76A 3.1520 no . 2_655
H67 H76B 2.9543 no . 2_655
H70 H77A 3.5490 no . 1_565
H71 C47 3.5684 no . 1_565
H71 C51 3.2794 no . 1_565
H71 C60 3.5405 no . 1_565
H71 C61 3.1174 no . 1_565
H71 H47 2.7443 no . 1_565
H71 H51 2.4448 no . 1_565
H71 H61 3.0014 no . 1_565
H71 H77A 2.9840 no . 1_565
H72 C59 3.1954 no . 1_565
H72 C60 3.1549 no . 1_565
H72 C61 3.5230 no . 1_565
H72 C64 3.5634 no . 2_765
H72 C65 3.5678 no . 2_765
H72 H47 3.1614 no . 1_565
H72 H59 3.4558 no . 1_565
H72 H60 3.4123 no . 1_565
H72 H64 3.0815 no . 2_765
H72 H65 3.1018 no . 2_765
H73 C64 3.2434 no . 2_765
H73 C65 3.5595 no . 2_765
H73 C77 3.3491 no . 2_755
H73 H64 2.4468 no . 2_765
H73 H65 3.1031 no . 2_765
H73 H66 3.5514 no . 1_655
H73 H75 3.5148 no . 2_755
H73 H76B 3.4092 no . 2_755
H73 H77B 2.4405 no . 2_755
H74 C75 3.1230 no . 2_755
H74 C76 3.2833 no . 2_755
H74 C77 3.5924 no . 2_755
H74 H75 2.3586 no . 2_755
H74 H76B 2.7198 no . 2_755
H74 H76C 3.5615 no . 2_755
H74 H77B 3.1305 no . 2_755
H75 C74 3.2567 no . 2_755
H75 H45 3.5410 no . 2_755
H75 H73 3.5148 no . 2_755
H75 H74 2.3586 no . 2_755
H75 H76C 2.9061 no . 2_755
H76A C57 3.5340 no . 2_755
H76A H57 2.9061 no . 2_755
H76A H58 3.0937 no . 2_755
H76A H66 3.1391 no . 2_655
H76A H67 3.1520 no . 2_655
H76B S2 3.5108 no . 2_755
H76B C57 3.4879 no . 2_755
H76B C74 3.2924 no . 2_755
H76B H57 2.6090 no . 2_755
H76B H66 3.0727 no . 2_655
H76B H67 2.9543 no . 2_655
H76B H73 3.4092 no . 2_755
H76B H74 2.7198 no . 2_755
H76C C45 3.4881 no . 2_755
H76C C46 2.9572 no . 2_755
H76C C47 3.0035 no . 2_755
H76C C48 3.5813 no . 2_755
H76C C57 3.2524 no . 2_755
H76C C75 3.3469 no . 2_755
H76C H47 3.1880 no . 2_755
H76C H57 2.6739 no . 2_755
H76C H58 3.5684 no . 2_755
H76C H74 3.5615 no . 2_755
H76C H75 2.9061 no . 2_755
H76C H76C 3.2848 no . 2_755
H77A C23 3.1159 no . 1_545
H77A C24 3.4440 no . 1_545
H77A C70 3.3989 no . 1_545
H77A C71 3.0487 no . 1_545
H77A C72 3.5657 no . 1_545
H77A H23 2.3509 no . 1_545
H77A H24 3.0236 no . 1_545
H77A H70 3.5490 no . 1_545
H77A H71 2.9840 no . 1_545
H77B C73 3.2343 no . 2_755
H77B C74 3.5740 no . 2_755
H77B H23 3.5144 no . 1_545
H77B H24 3.1863 no . 1_545
H77B H64 3.3325 no . 1_545
H77B H66 2.6832 no . 2_655
H77B H73 2.4405 no . 2_755
H77B H74 3.1305 no . 2_755
H77C C23 3.3928 no . 1_545
H77C C24 3.5887 no . 1_545
H77C C59 3.5704 no . 1_455
H77C H23 2.6882 no . 1_545
H77C H24 3.0965 no . 1_545
H77C H58 3.5258 no . 1_455
H77C H59 2.9310 no . 1_455
H77C H66 2.9444 no . 2_655

#==============================================================================
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 . . . 2.706(3) 0.880 2.347 104.5 no
N3 H3 N1 . . . 2.654(2) 0.880 2.220 110.1 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 984342'
#######################################################################
#
#                 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_FeH2LDPM_Br2

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

_chemical_formula_sum            'C85 H87 Br2 Fe N3 O4 S2'
_chemical_formula_moiety         'C85 H87 Br2 Fe N3 O4 S2'
_chemical_formula_weight         1494.42
_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                   9.872(3)
_cell_length_b                   19.911(7)
_cell_length_c                   21.027(7)
_cell_angle_alpha                110.172(5)
_cell_angle_beta                 98.244(4)
_cell_angle_gamma                94.284(3)
_cell_volume                     3805(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8081
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556.00
_exptl_absorpt_coefficient_mu    1.358
_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            30489
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_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             16706
_reflns_number_gt                8627
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1811
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16706
_refine_ls_number_parameters     874
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0553P)²+3.0705P] 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         0.810
_refine_diff_density_min         -0.640
_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 0.33352(7) 0.35131(4) 0.29583(4) 0.0497(2) Uani 1.0 2 d . . .
Br2 Br 0.33845(7) 0.12632(4) 0.18085(4) 0.0509(2) Uani 1.0 2 d . . .
Fe1 Fe 0.21669(7) 0.22938(4) 0.23383(4) 0.02427(18) Uani 1.0 2 d . . .
S1 S 0.19656(13) 0.19617(8) 0.33475(7) 0.0326(4) Uani 1.0 2 d . . .
S2 S 0.15430(13) 0.24849(8) 0.12447(7) 0.0325(4) Uani 1.0 2 d . . .
O1 O -0.2987(4) 0.2493(2) 0.4070(2) 0.0410(10) Uani 1.0 2 d . . .
O2 O -0.1411(5) 0.3477(3) 0.3718(3) 0.0544(13) Uani 1.0 2 d . . .
O3 O -0.3806(4) 0.3078(2) 0.0956(2) 0.0367(10) Uani 1.0 2 d . . .
O4 O -0.4340(4) 0.1605(2) 0.0169(2) 0.0378(10) Uani 1.0 2 d . . .
N1 N -0.0048(4) 0.2234(2) 0.2276(2) 0.0190(9) Uani 1.0 2 d . . .
N2 N -0.0279(4) 0.2078(2) 0.3904(2) 0.0212(9) Uani 1.0 2 d . . .
N3 N -0.0931(4) 0.2720(2) 0.0795(2) 0.0220(9) Uani 1.0 2 d . . .
C1 C 0.0295(5) 0.2046(3) 0.3364(3) 0.0207(11) Uani 1.0 2 d . . .
C2 C -0.0145(5) 0.2505(3) 0.1233(3) 0.0195(11) Uani 1.0 2 d . . .
C3 C -0.0646(5) 0.2042(3) 0.2740(3) 0.0198(11) Uani 1.0 2 d . . .
C4 C -0.2044(5) 0.1813(3) 0.2620(3) 0.0256(12) Uani 1.0 2 d . . .
C5 C -0.2859(5) 0.1799(3) 0.2024(3) 0.0290(13) Uani 1.0 2 d . . .
C6 C -0.2263(5) 0.2020(3) 0.1560(3) 0.0255(12) Uani 1.0 2 d . . .
C7 C -0.0849(5) 0.2253(3) 0.1714(3) 0.0198(11) Uani 1.0 2 d . . .
C8 C 0.0505(5) 0.1962(3) 0.4482(3) 0.0205(11) Uani 1.0 2 d . . .
C9 C 0.1141(5) 0.2555(3) 0.5055(3) 0.0259(12) Uani 1.0 2 d . . .
C10 C 0.2035(5) 0.2427(3) 0.5565(3) 0.0268(12) Uani 1.0 2 d . . .
C11 C 0.2306(6) 0.1737(3) 0.5505(3) 0.0261(12) Uani 1.0 2 d . . .
C12 C 0.1616(5) 0.1157(3) 0.4932(3) 0.0231(11) Uani 1.0 2 d . . .
C13 C 0.0710(5) 0.1258(3) 0.4422(3) 0.0225(11) Uani 1.0 2 d . . .
C14 C -0.0157(5) 0.0623(3) 0.3809(3) 0.0223(11) Uani 1.0 2 d . . .
C15 C 0.0518(5) -0.0063(3) 0.3615(3) 0.0218(11) Uani 1.0 2 d . . .
C16 C 0.0037(6) -0.0678(3) 0.3720(3) 0.0328(13) Uani 1.0 2 d . . .
C17 C 0.0659(7) -0.1301(3) 0.3495(3) 0.0389(15) Uani 1.0 2 d . . .
C18 C 0.1764(6) -0.1325(3) 0.3167(3) 0.0373(15) Uani 1.0 2 d . . .
C19 C 0.2256(6) -0.0720(3) 0.3059(3) 0.0369(15) Uani 1.0 2 d . . .
C20 C 0.1656(5) -0.0094(3) 0.3284(3) 0.0317(13) Uani 1.0 2 d . . .
C21 C -0.1617(5) 0.0512(3) 0.3956(3) 0.0265(12) Uani 1.0 2 d . . .
C22 C -0.1851(6) 0.0564(3) 0.4607(3) 0.0286(13) Uani 1.0 2 d . . .
C23 C -0.3181(6) 0.0463(3) 0.4726(3) 0.0353(14) Uani 1.0 2 d . . .
C24 C -0.4300(6) 0.0311(4) 0.4208(4) 0.0453(17) Uani 1.0 2 d . . .
C25 C -0.4079(6) 0.0258(4) 0.3554(4) 0.0488(18) Uani 1.0 2 d . . .
C26 C -0.2746(6) 0.0355(3) 0.3434(3) 0.0357(14) Uani 1.0 2 d . . .
C27 C 0.0875(5) 0.3321(3) 0.5139(3) 0.0253(12) Uani 1.0 2 d . . .
C28 C 0.2217(6) 0.3836(3) 0.5418(3) 0.0298(13) Uani 1.0 2 d . . .
C29 C 0.3123(7) 0.3849(4) 0.4973(4) 0.065(3) Uani 1.0 2 d . . .
C30 C 0.4348(9) 0.4299(4) 0.5217(6) 0.102(4) Uani 1.0 2 d . . .
C31 C 0.4695(8) 0.4750(4) 0.5888(7) 0.103(4) Uani 1.0 2 d . . .
C32 C 0.3818(8) 0.4751(4) 0.6338(5) 0.062(3) Uani 1.0 2 d . . .
C33 C 0.2580(6) 0.4293(3) 0.6098(4) 0.0405(16) Uani 1.0 2 d . . .
C34 C -0.0215(6) 0.3593(3) 0.5567(3) 0.0342(14) Uani 1.0 2 d . . .
C35 C -0.0764(6) 0.4209(4) 0.5533(4) 0.0472(17) Uani 1.0 2 d . . .
C36 C -0.1693(8) 0.4508(5) 0.5941(5) 0.074(3) Uani 1.0 2 d . . .
C37 C -0.2091(9) 0.4204(6) 0.6392(5) 0.096(4) Uani 1.0 2 d . . .
C38 C -0.1589(9) 0.3600(7) 0.6432(5) 0.102(4) Uani 1.0 2 d . . .
C39 C -0.0659(7) 0.3277(5) 0.6003(4) 0.065(3) Uani 1.0 2 d . . .
C40 C 0.3386(6) 0.1618(3) 0.6033(3) 0.0317(13) Uani 1.0 2 d . . .
C41 C 0.3305(7) 0.2044(4) 0.6775(3) 0.0506(18) Uani 1.0 2 d . . .
C42 C 0.4804(7) 0.1779(5) 0.5894(4) 0.066(3) Uani 1.0 2 d . . .
C43 C -0.0345(5) 0.2896(3) 0.0271(3) 0.0217(11) Uani 1.0 2 d . . .
C44 C -0.0360(5) 0.2353(3) -0.0365(3) 0.0218(11) Uani 1.0 2 d . . .
C45 C 0.0274(5) 0.2533(3) -0.0843(3) 0.0248(12) Uani 1.0 2 d . . .
C46 C 0.0917(5) 0.3223(3) -0.0708(3) 0.0246(12) Uani 1.0 2 d . . .
C47 C 0.0920(5) 0.3749(3) -0.0065(3) 0.0238(11) Uani 1.0 2 d . . .
C48 C 0.0293(5) 0.3609(3) 0.0434(3) 0.0232(11) Uani 1.0 2 d . . .
C49 C 0.0186(6) 0.4186(3) 0.1113(3) 0.0279(12) Uani 1.0 2 d . . .
C50 C 0.1367(6) 0.4809(3) 0.1368(3) 0.0255(12) Uani 1.0 2 d . . .
C51 C 0.2520(6) 0.4791(4) 0.1814(3) 0.0377(14) Uani 1.0 2 d . . .
C52 C 0.3570(6) 0.5370(4) 0.2083(4) 0.0478(18) Uani 1.0 2 d . . .
C53 C 0.3493(6) 0.5965(4) 0.1898(4) 0.0463(18) Uani 1.0 2 d . . .
C54 C 0.2356(7) 0.5987(3) 0.1446(4) 0.0439(16) Uani 1.0 2 d . . .
C55 C 0.1283(6) 0.5420(3) 0.1186(3) 0.0349(14) Uani 1.0 2 d . . .
C56 C -0.1228(6) 0.4454(3) 0.1079(3) 0.0257(12) Uani 1.0 2 d . . .
C57 C -0.1670(6) 0.4818(3) 0.1694(3) 0.0369(14) Uani 1.0 2 d . . .
C58 C -0.2955(7) 0.5051(4) 0.1680(4) 0.0468(17) Uani 1.0 2 d . . .
C59 C -0.3818(7) 0.4933(4) 0.1066(4) 0.0454(17) Uani 1.0 2 d . . .
C60 C -0.3382(6) 0.4587(4) 0.0455(4) 0.0433(16) Uani 1.0 2 d . . .
C61 C -0.2100(6) 0.4342(3) 0.0462(3) 0.0328(13) Uani 1.0 2 d . . .
C62 C -0.1097(6) 0.1589(3) -0.0544(3) 0.0277(12) Uani 1.0 2 d . . .
C63 C -0.0145(6) 0.1020(3) -0.0776(3) 0.0292(13) Uani 1.0 2 d . . .
C64 C 0.0024(6) 0.0725(3) -0.1450(3) 0.0373(14) Uani 1.0 2 d . . .
C65 C 0.0912(7) 0.0208(4) -0.1642(4) 0.058(2) Uani 1.0 2 d . . .
C66 C 0.1617(7) -0.0022(4) -0.1156(5) 0.061(2) Uani 1.0 2 d . . .
C67 C 0.1444(7) 0.0272(4) -0.0484(4) 0.0551(19) Uani 1.0 2 d . . .
C68 C 0.0561(6) 0.0786(3) -0.0288(3) 0.0377(15) Uani 1.0 2 d . . .
C69 C -0.2474(5) 0.1447(3) -0.1045(3) 0.0250(12) Uani 1.0 2 d . . .
C70 C -0.3054(6) 0.1979(3) -0.1221(3) 0.0305(13) Uani 1.0 2 d . . .
C71 C -0.4361(6) 0.1843(4) -0.1626(3) 0.0409(15) Uani 1.0 2 d . . .
C72 C -0.5082(6) 0.1156(4) -0.1859(3) 0.0449(17) Uani 1.0 2 d . . .
C73 C -0.4510(6) 0.0622(4) -0.1697(3) 0.0410(15) Uani 1.0 2 d . . .
C74 C -0.3216(6) 0.0756(3) -0.1301(3) 0.0361(14) Uani 1.0 2 d . . .
C75 C 0.1648(6) 0.3399(3) -0.1233(3) 0.0317(13) Uani 1.0 2 d . . .
C76 C 0.0844(7) 0.3068(4) -0.1962(3) 0.0455(17) Uani 1.0 2 d . . .
C77 C 0.3090(6) 0.3183(4) -0.1191(4) 0.0540(19) Uani 1.0 2 d . . .
C78 C -0.3584(8) 0.2226(4) 0.4529(4) 0.063(2) Uani 1.0 2 d . . .
C79 C -0.3422(7) 0.3161(4) 0.4098(4) 0.0547(19) Uani 1.0 2 d . . .
C80 C -0.2849(7) 0.3442(4) 0.3621(4) 0.0520(18) Uani 1.0 2 d . . .
C81 C -0.0775(8) 0.3859(4) 0.3365(4) 0.063(2) Uani 1.0 2 d . . .
C82 C -0.4406(7) 0.3284(4) 0.1557(4) 0.0494(17) Uani 1.0 2 d . . .
C83 C -0.4823(7) 0.2786(4) 0.0339(4) 0.0494(17) Uani 1.0 2 d . . .
C84 C -0.5434(6) 0.2024(4) 0.0203(4) 0.0458(17) Uani 1.0 2 d . . .
C85 C -0.4796(7) 0.0876(4) 0.0077(4) 0.0539(19) Uani 1.0 2 d . . .
H2 H -0.1137 0.2169 0.3911 0.0255 Uiso 1.0 2 calc R . .
H3 H -0.1806 0.2755 0.0823 0.0263 Uiso 1.0 2 calc R . .
H4 H -0.2441 0.1666 0.2945 0.0307 Uiso 1.0 2 calc R . .
H5 H -0.3822 0.1639 0.1933 0.0349 Uiso 1.0 2 calc R . .
H6 H -0.2805 0.2014 0.1146 0.0306 Uiso 1.0 2 calc R . .
H10 H 0.2471 0.2824 0.5965 0.0322 Uiso 1.0 2 calc R . .
H12 H 0.1776 0.0681 0.4891 0.0277 Uiso 1.0 2 calc R . .
H14 H -0.0248 0.0777 0.3402 0.0268 Uiso 1.0 2 calc R . .
H16 H -0.0727 -0.0675 0.3948 0.0394 Uiso 1.0 2 calc R . .
H17 H 0.0309 -0.1719 0.3571 0.0466 Uiso 1.0 2 calc R . .
H18 H 0.2182 -0.1754 0.3018 0.0447 Uiso 1.0 2 calc R . .
H19 H 0.3016 -0.0730 0.2826 0.0443 Uiso 1.0 2 calc R . .
H20 H 0.2025 0.0324 0.3213 0.0381 Uiso 1.0 2 calc R . .
H22 H -0.1090 0.0671 0.4974 0.0343 Uiso 1.0 2 calc R . .
H23 H -0.3319 0.0499 0.5174 0.0423 Uiso 1.0 2 calc R . .
H24 H -0.5210 0.0244 0.4294 0.0543 Uiso 1.0 2 calc R . .
H25 H -0.4844 0.0154 0.3190 0.0585 Uiso 1.0 2 calc R . .
H26 H -0.2608 0.0313 0.2984 0.0428 Uiso 1.0 2 calc R . .
H27 H 0.0531 0.3319 0.4667 0.0303 Uiso 1.0 2 calc R . .
H29 H 0.2893 0.3546 0.4501 0.0786 Uiso 1.0 2 calc R . .
H30 H 0.4971 0.4297 0.4911 0.1226 Uiso 1.0 2 calc R . .
H31 H 0.5544 0.5064 0.6044 0.1233 Uiso 1.0 2 calc R . .
H32 H 0.4056 0.5061 0.6807 0.0748 Uiso 1.0 2 calc R . .
H33 H 0.1967 0.4293 0.6408 0.0486 Uiso 1.0 2 calc R . .
H35 H -0.0491 0.4424 0.5224 0.0567 Uiso 1.0 2 calc R . .
H36 H -0.2060 0.4926 0.5911 0.0885 Uiso 1.0 2 calc R . .
H37 H -0.2722 0.4418 0.6677 0.1146 Uiso 1.0 2 calc R . .
H38 H -0.1863 0.3396 0.6748 0.1218 Uiso 1.0 2 calc R . .
H39 H -0.0339 0.2842 0.6016 0.0785 Uiso 1.0 2 calc R . .
H40 H 0.3241 0.1094 0.5967 0.0380 Uiso 1.0 2 calc R . .
H41A H 0.2389 0.1922 0.6864 0.0607 Uiso 1.0 2 calc R . .
H41B H 0.3464 0.2561 0.6858 0.0607 Uiso 1.0 2 calc R . .
H41C H 0.4011 0.1924 0.7081 0.0607 Uiso 1.0 2 calc R . .
H42A H 0.4964 0.2285 0.5935 0.0793 Uiso 1.0 2 calc R . .
H42B H 0.4873 0.1466 0.5427 0.0793 Uiso 1.0 2 calc R . .
H42C H 0.5498 0.1691 0.6229 0.0793 Uiso 1.0 2 calc R . .
H45 H 0.0266 0.2170 -0.1279 0.0298 Uiso 1.0 2 calc R . .
H47 H 0.1370 0.4222 0.0035 0.0286 Uiso 1.0 2 calc R . .
H49 H 0.0247 0.3950 0.1464 0.0335 Uiso 1.0 2 calc R . .
H51 H 0.2596 0.4379 0.1939 0.0452 Uiso 1.0 2 calc R . .
H52 H 0.4350 0.5353 0.2397 0.0574 Uiso 1.0 2 calc R . .
H53 H 0.4218 0.6358 0.2080 0.0556 Uiso 1.0 2 calc R . .
H54 H 0.2306 0.6394 0.1311 0.0527 Uiso 1.0 2 calc R . .
H55 H 0.0492 0.5446 0.0885 0.0418 Uiso 1.0 2 calc R . .
H57 H -0.1086 0.4905 0.2123 0.0443 Uiso 1.0 2 calc R . .
H58 H -0.3247 0.5296 0.2101 0.0562 Uiso 1.0 2 calc R . .
H59 H -0.4705 0.5089 0.1063 0.0544 Uiso 1.0 2 calc R . .
H60 H -0.3958 0.4516 0.0029 0.0519 Uiso 1.0 2 calc R . .
H61 H -0.1818 0.4095 0.0039 0.0394 Uiso 1.0 2 calc R . .
H62 H -0.1337 0.1565 -0.0105 0.0332 Uiso 1.0 2 calc R . .
H64 H -0.0470 0.0874 -0.1789 0.0448 Uiso 1.0 2 calc R . .
H65 H 0.1033 0.0014 -0.2108 0.0695 Uiso 1.0 2 calc R . .
H66 H 0.2214 -0.0380 -0.1286 0.0727 Uiso 1.0 2 calc R . .
H67 H 0.1937 0.0120 -0.0147 0.0661 Uiso 1.0 2 calc R . .
H68 H 0.0441 0.0978 0.0178 0.0452 Uiso 1.0 2 calc R . .
H70 H -0.2552 0.2450 -0.1063 0.0366 Uiso 1.0 2 calc R . .
H71 H -0.4752 0.2217 -0.1741 0.0491 Uiso 1.0 2 calc R . .
H72 H -0.5978 0.1057 -0.2133 0.0539 Uiso 1.0 2 calc R . .
H73 H -0.5012 0.0151 -0.1859 0.0492 Uiso 1.0 2 calc R . .
H74 H -0.2824 0.0375 -0.1200 0.0433 Uiso 1.0 2 calc R . .
H75 H 0.1750 0.3935 -0.1104 0.0380 Uiso 1.0 2 calc R . .
H76A H 0.0685 0.2542 -0.2097 0.0546 Uiso 1.0 2 calc R . .
H76B H 0.1373 0.3193 -0.2276 0.0546 Uiso 1.0 2 calc R . .
H76C H -0.0045 0.3255 -0.1987 0.0546 Uiso 1.0 2 calc R . .
H77A H 0.3596 0.3411 -0.0716 0.0648 Uiso 1.0 2 calc R . .
H77B H 0.3578 0.3342 -0.1499 0.0648 Uiso 1.0 2 calc R . .
H77C H 0.3028 0.2657 -0.1329 0.0648 Uiso 1.0 2 calc R . .
H78A H -0.4593 0.2159 0.4402 0.0752 Uiso 1.0 2 calc R . .
H78B H -0.3300 0.2573 0.5001 0.0752 Uiso 1.0 2 calc R . .
H78C H -0.3269 0.1762 0.4499 0.0752 Uiso 1.0 2 calc R . .
H79A H -0.3134 0.3517 0.4573 0.0656 Uiso 1.0 2 calc R . .
H79B H -0.4443 0.3100 0.3985 0.0656 Uiso 1.0 2 calc R . .
H80A H -0.3250 0.3125 0.3142 0.0624 Uiso 1.0 2 calc R . .
H80B H -0.3106 0.3930 0.3691 0.0624 Uiso 1.0 2 calc R . .
H81A H -0.0993 0.4355 0.3519 0.0750 Uiso 1.0 2 calc R . .
H81B H -0.1115 0.3623 0.2869 0.0750 Uiso 1.0 2 calc R . .
H81C H 0.0228 0.3864 0.3462 0.0750 Uiso 1.0 2 calc R . .
H82A H -0.5144 0.2905 0.1514 0.0593 Uiso 1.0 2 calc R . .
H82B H -0.4791 0.3736 0.1612 0.0593 Uiso 1.0 2 calc R . .
H82C H -0.3698 0.3353 0.1960 0.0593 Uiso 1.0 2 calc R . .
H83A H -0.4394 0.2796 -0.0056 0.0593 Uiso 1.0 2 calc R . .
H83B H -0.5572 0.3094 0.0376 0.0593 Uiso 1.0 2 calc R . .
H84A H -0.5923 0.2008 0.0578 0.0549 Uiso 1.0 2 calc R . .
H84B H -0.6102 0.1835 -0.0237 0.0549 Uiso 1.0 2 calc R . .
H85A H -0.5474 0.0657 -0.0350 0.0647 Uiso 1.0 2 calc R . .
H85B H -0.5223 0.0866 0.0468 0.0647 Uiso 1.0 2 calc R . .
H85C H -0.4005 0.0605 0.0052 0.0647 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
Br1 Fe1 2.4272(12) yes . .
Br2 Fe1 2.4642(12) yes . .
Fe1 S1 2.459(2) yes . .
Fe1 S2 2.458(2) yes . .
Fe1 N1 2.164(4) yes . .
S1 C1 1.674(5) yes . .
S2 C2 1.667(5) yes . .
O1 C78 1.427(11) yes . .
O1 C79 1.414(9) yes . .
O2 C80 1.398(8) yes . .
O2 C81 1.405(11) yes . .
O3 C82 1.417(8) yes . .
O3 C83 1.431(7) yes . .
O4 C84 1.407(8) yes . .
O4 C85 1.426(8) yes . .
N1 C3 1.355(8) yes . .
N1 C7 1.337(7) yes . .
N2 C1 1.326(7) yes . .
N2 C8 1.441(7) yes . .
N3 C2 1.323(7) yes . .
N3 C43 1.448(8) yes . .
C1 C3 1.492(8) yes . .
C2 C7 1.501(8) yes . .
C3 C4 1.380(7) yes . .
C4 C5 1.379(8) yes . .
C5 C6 1.385(9) yes . .
C6 C7 1.392(7) yes . .
C8 C9 1.389(6) yes . .
C8 C13 1.396(8) yes . .
C9 C10 1.395(8) yes . .
C9 C27 1.521(8) yes . .
C10 C11 1.385(8) yes . .
C11 C12 1.392(6) yes . .
C11 C40 1.518(8) yes . .
C12 C13 1.375(8) yes . .
C13 C14 1.546(6) yes . .
C14 C15 1.518(7) yes . .
C14 C21 1.532(8) yes . .
C15 C16 1.379(9) yes . .
C15 C20 1.398(8) yes . .
C16 C17 1.391(8) yes . .
C17 C18 1.367(9) yes . .
C18 C19 1.369(10) yes . .
C19 C20 1.383(8) yes . .
C21 C22 1.392(9) yes . .
C21 C26 1.380(8) yes . .
C22 C23 1.384(8) yes . .
C23 C24 1.370(8) yes . .
C24 C25 1.391(11) yes . .
C25 C26 1.388(9) yes . .
C27 C28 1.520(7) yes . .
C27 C34 1.513(8) yes . .
C28 C29 1.388(11) yes . .
C28 C33 1.381(8) yes . .
C29 C30 1.368(10) yes . .
C30 C31 1.362(15) yes . .
C31 C32 1.370(15) yes . .
C32 C33 1.386(9) yes . .
C34 C35 1.398(10) yes . .
C34 C39 1.379(12) yes . .
C35 C36 1.373(11) yes . .
C36 C37 1.374(17) yes . .
C37 C38 1.358(18) yes . .
C38 C39 1.413(12) yes . .
C40 C41 1.514(8) yes . .
C40 C42 1.504(9) yes . .
C43 C44 1.397(7) yes . .
C43 C48 1.413(8) yes . .
C44 C45 1.389(9) yes . .
C44 C62 1.531(8) yes . .
C45 C46 1.385(8) yes . .
C46 C47 1.396(7) yes . .
C46 C75 1.522(9) yes . .
C47 C48 1.387(9) yes . .
C48 C49 1.517(7) yes . .
C49 C50 1.526(7) yes . .
C49 C56 1.533(8) yes . .
C50 C51 1.378(8) yes . .
C50 C55 1.400(9) yes . .
C51 C52 1.388(8) yes . .
C52 C53 1.372(12) yes . .
C53 C54 1.377(9) yes . .
C54 C55 1.387(8) yes . .
C56 C57 1.397(8) yes . .
C56 C61 1.386(8) yes . .
C57 C58 1.382(9) yes . .
C58 C59 1.377(10) yes . .
C59 C60 1.379(10) yes . .
C60 C61 1.389(9) yes . .
C62 C63 1.521(8) yes . .
C62 C69 1.538(7) yes . .
C63 C64 1.374(9) yes . .
C63 C68 1.390(10) yes . .
C64 C65 1.392(9) yes . .
C65 C66 1.380(12) yes . .
C66 C67 1.373(12) yes . .
C67 C68 1.387(9) yes . .
C69 C70 1.373(9) yes . .
C69 C74 1.396(8) yes . .
C70 C71 1.392(8) yes . .
C71 C72 1.381(9) yes . .
C72 C73 1.362(11) yes . .
C73 C74 1.374(8) yes . .
C75 C76 1.515(7) yes . .
C75 C77 1.517(9) yes . .
C79 C80 1.462(12) yes . .
C83 C84 1.504(10) 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 . .
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 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C79 H79A 0.990 no . .
C79 H79B 0.990 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C81 H81A 0.980 no . .
C81 H81B 0.980 no . .
C81 H81C 0.980 no . .
C82 H82A 0.980 no . .
C82 H82B 0.980 no . .
C82 H82C 0.980 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C85 H85A 0.980 no . .
C85 H85B 0.980 no . .
C85 H85C 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
Br1 Fe1 Br2 123.19(5) yes . . .
Br1 Fe1 S1 97.39(5) yes . . .
Br1 Fe1 S2 94.38(6) yes . . .
Br1 Fe1 N1 112.16(10) yes . . .
Br2 Fe1 S1 93.47(6) yes . . .
Br2 Fe1 S2 92.56(5) yes . . .
Br2 Fe1 N1 124.61(10) yes . . .
S1 Fe1 S2 160.93(6) yes . . .
S1 Fe1 N1 80.89(13) yes . . .
S2 Fe1 N1 80.79(13) yes . . .
Fe1 S1 C1 98.4(3) yes . . .
Fe1 S2 C2 98.8(2) yes . . .
C78 O1 C79 111.0(6) yes . . .
C80 O2 C81 114.2(6) yes . . .
C82 O3 C83 112.3(5) yes . . .
C84 O4 C85 112.3(5) yes . . .
Fe1 N1 C3 119.8(4) yes . . .
Fe1 N1 C7 120.0(4) yes . . .
C3 N1 C7 119.0(4) yes . . .
C1 N2 C8 119.8(4) yes . . .
C2 N3 C43 119.7(5) yes . . .
S1 C1 N2 122.9(4) yes . . .
S1 C1 C3 120.4(4) yes . . .
N2 C1 C3 116.6(5) yes . . .
S2 C2 N3 122.4(5) yes . . .
S2 C2 C7 120.6(4) yes . . .
N3 C2 C7 117.0(5) yes . . .
N1 C3 C1 116.7(4) yes . . .
N1 C3 C4 121.5(5) yes . . .
C1 C3 C4 121.7(6) yes . . .
C3 C4 C5 119.3(6) yes . . .
C4 C5 C6 119.5(5) yes . . .
C5 C6 C7 118.4(5) yes . . .
N1 C7 C2 117.0(4) yes . . .
N1 C7 C6 122.1(6) yes . . .
C2 C7 C6 120.9(5) yes . . .
N2 C8 C9 119.3(5) yes . . .
N2 C8 C13 118.7(4) yes . . .
C9 C8 C13 121.7(5) yes . . .
C8 C9 C10 117.7(5) yes . . .
C8 C9 C27 122.1(5) yes . . .
C10 C9 C27 120.2(4) yes . . .
C9 C10 C11 121.8(5) yes . . .
C10 C11 C12 118.6(5) yes . . .
C10 C11 C40 120.8(4) yes . . .
C12 C11 C40 120.5(5) yes . . .
C11 C12 C13 121.5(5) yes . . .
C8 C13 C12 118.6(4) yes . . .
C8 C13 C14 118.7(5) yes . . .
C12 C13 C14 122.6(5) yes . . .
C13 C14 C15 113.8(4) yes . . .
C13 C14 C21 109.0(4) yes . . .
C15 C14 C21 113.3(5) yes . . .
C14 C15 C16 123.7(5) yes . . .
C14 C15 C20 119.1(5) yes . . .
C16 C15 C20 117.2(5) yes . . .
C15 C16 C17 120.8(6) yes . . .
C16 C17 C18 121.3(6) yes . . .
C17 C18 C19 118.8(6) yes . . .
C18 C19 C20 120.6(6) yes . . .
C15 C20 C19 121.3(6) yes . . .
C14 C21 C22 121.9(5) yes . . .
C14 C21 C26 120.0(6) yes . . .
C22 C21 C26 118.1(5) yes . . .
C21 C22 C23 120.8(5) yes . . .
C22 C23 C24 121.0(7) yes . . .
C23 C24 C25 118.8(6) yes . . .
C24 C25 C26 120.2(6) yes . . .
C21 C26 C25 121.1(6) yes . . .
C9 C27 C28 110.5(5) yes . . .
C9 C27 C34 114.5(5) yes . . .
C28 C27 C34 110.9(4) yes . . .
C27 C28 C29 118.9(5) yes . . .
C27 C28 C33 122.8(6) yes . . .
C29 C28 C33 118.3(5) yes . . .
C28 C29 C30 119.8(8) yes . . .
C29 C30 C31 121.4(10) yes . . .
C30 C31 C32 120.0(7) yes . . .
C31 C32 C33 119.0(7) yes . . .
C28 C33 C32 121.4(7) yes . . .
C27 C34 C35 118.1(6) yes . . .
C27 C34 C39 123.3(6) yes . . .
C35 C34 C39 118.6(6) yes . . .
C34 C35 C36 120.8(8) yes . . .
C35 C36 C37 120.1(9) yes . . .
C36 C37 C38 120.6(9) yes . . .
C37 C38 C39 119.9(11) yes . . .
C34 C39 C38 119.9(9) yes . . .
C11 C40 C41 114.5(5) yes . . .
C11 C40 C42 109.6(6) yes . . .
C41 C40 C42 110.2(5) yes . . .
N3 C43 C44 119.3(5) yes . . .
N3 C43 C48 118.5(4) yes . . .
C44 C43 C48 122.1(6) yes . . .
C43 C44 C45 117.8(5) yes . . .
C43 C44 C62 121.5(5) yes . . .
C45 C44 C62 120.7(4) yes . . .
C44 C45 C46 122.4(5) yes . . .
C45 C46 C47 118.1(6) yes . . .
C45 C46 C75 121.3(5) yes . . .
C47 C46 C75 120.6(5) yes . . .
C46 C47 C48 122.6(5) yes . . .
C43 C48 C47 117.1(5) yes . . .
C43 C48 C49 119.4(5) yes . . .
C47 C48 C49 123.4(5) yes . . .
C48 C49 C50 113.5(5) yes . . .
C48 C49 C56 111.0(4) yes . . .
C50 C49 C56 111.8(5) yes . . .
C49 C50 C51 119.8(6) yes . . .
C49 C50 C55 121.5(5) yes . . .
C51 C50 C55 118.6(5) yes . . .
C50 C51 C52 120.8(7) yes . . .
C51 C52 C53 120.5(6) yes . . .
C52 C53 C54 119.4(6) yes . . .
C53 C54 C55 120.6(7) yes . . .
C50 C55 C54 120.0(6) yes . . .
C49 C56 C57 118.7(5) yes . . .
C49 C56 C61 122.9(5) yes . . .
C57 C56 C61 118.4(5) yes . . .
C56 C57 C58 120.1(6) yes . . .
C57 C58 C59 121.1(6) yes . . .
C58 C59 C60 119.2(6) yes . . .
C59 C60 C61 120.2(6) yes . . .
C56 C61 C60 120.9(6) yes . . .
C44 C62 C63 111.7(5) yes . . .
C44 C62 C69 111.7(5) yes . . .
C63 C62 C69 114.0(4) yes . . .
C62 C63 C64 122.5(6) yes . . .
C62 C63 C68 118.4(5) yes . . .
C64 C63 C68 119.1(6) yes . . .
C63 C64 C65 120.8(7) yes . . .
C64 C65 C66 120.1(7) yes . . .
C65 C66 C67 119.1(7) yes . . .
C66 C67 C68 121.2(8) yes . . .
C63 C68 C67 119.7(6) yes . . .
C62 C69 C70 123.2(5) yes . . .
C62 C69 C74 118.6(6) yes . . .
C70 C69 C74 118.1(5) yes . . .
C69 C70 C71 121.4(5) yes . . .
C70 C71 C72 119.1(7) yes . . .
C71 C72 C73 120.1(6) yes . . .
C72 C73 C74 120.7(6) yes . . .
C69 C74 C73 120.6(6) yes . . .
C46 C75 C76 113.4(5) yes . . .
C46 C75 C77 110.4(6) yes . . .
C76 C75 C77 110.9(5) yes . . .
O1 C79 C80 112.2(6) yes . . .
O2 C80 C79 111.5(7) yes . . .
O3 C83 C84 112.7(6) yes . . .
O4 C84 C83 107.5(5) yes . . .
C1 N2 H2 120.113 no . . .
C8 N2 H2 120.098 no . . .
C2 N3 H3 120.174 no . . .
C43 N3 H3 120.147 no . . .
C3 C4 H4 120.356 no . . .
C5 C4 H4 120.348 no . . .
C4 C5 H5 120.264 no . . .
C6 C5 H5 120.261 no . . .
C5 C6 H6 120.779 no . . .
C7 C6 H6 120.798 no . . .
C9 C10 H10 119.122 no . . .
C11 C10 H10 119.125 no . . .
C11 C12 H12 119.250 no . . .
C13 C12 H12 119.254 no . . .
C13 C14 H14 106.736 no . . .
C15 C14 H14 106.730 no . . .
C21 C14 H14 106.731 no . . .
C15 C16 H16 119.622 no . . .
C17 C16 H16 119.624 no . . .
C16 C17 H17 119.332 no . . .
C18 C17 H17 119.337 no . . .
C17 C18 H18 120.612 no . . .
C19 C18 H18 120.636 no . . .
C18 C19 H19 119.721 no . . .
C20 C19 H19 119.694 no . . .
C15 C20 H20 119.321 no . . .
C19 C20 H20 119.345 no . . .
C21 C22 H22 119.617 no . . .
C23 C22 H22 119.617 no . . .
C22 C23 H23 119.500 no . . .
C24 C23 H23 119.505 no . . .
C23 C24 H24 120.599 no . . .
C25 C24 H24 120.604 no . . .
C24 C25 H25 119.884 no . . .
C26 C25 H25 119.885 no . . .
C21 C26 H26 119.443 no . . .
C25 C26 H26 119.449 no . . .
C9 C27 H27 106.838 no . . .
C28 C27 H27 106.832 no . . .
C34 C27 H27 106.841 no . . .
C28 C29 H29 120.083 no . . .
C30 C29 H29 120.081 no . . .
C29 C30 H30 119.279 no . . .
C31 C30 H30 119.271 no . . .
C30 C31 H31 120.002 no . . .
C32 C31 H31 120.014 no . . .
C31 C32 H32 120.480 no . . .
C33 C32 H32 120.496 no . . .
C28 C33 H33 119.307 no . . .
C32 C33 H33 119.302 no . . .
C34 C35 H35 119.600 no . . .
C36 C35 H35 119.601 no . . .
C35 C36 H36 119.941 no . . .
C37 C36 H36 119.941 no . . .
C36 C37 H37 119.685 no . . .
C38 C37 H37 119.717 no . . .
C37 C38 H38 120.072 no . . .
C39 C38 H38 120.072 no . . .
C34 C39 H39 120.040 no . . .
C38 C39 H39 120.037 no . . .
C11 C40 H40 107.439 no . . .
C41 C40 H40 107.419 no . . .
C42 C40 H40 107.436 no . . .
C40 C41 H41A 109.470 no . . .
C40 C41 H41B 109.468 no . . .
C40 C41 H41C 109.463 no . . .
H41A C41 H41B 109.475 no . . .
H41A C41 H41C 109.480 no . . .
H41B C41 H41C 109.471 no . . .
C40 C42 H42A 109.475 no . . .
C40 C42 H42B 109.469 no . . .
C40 C42 H42C 109.470 no . . .
H42A C42 H42B 109.471 no . . .
H42A C42 H42C 109.467 no . . .
H42B C42 H42C 109.475 no . . .
C44 C45 H45 118.824 no . . .
C46 C45 H45 118.800 no . . .
C46 C47 H47 118.713 no . . .
C48 C47 H47 118.715 no . . .
C48 C49 H49 106.682 no . . .
C50 C49 H49 106.690 no . . .
C56 C49 H49 106.685 no . . .
C50 C51 H51 119.624 no . . .
C52 C51 H51 119.616 no . . .
C51 C52 H52 119.727 no . . .
C53 C52 H52 119.740 no . . .
C52 C53 H53 120.285 no . . .
C54 C53 H53 120.274 no . . .
C53 C54 H54 119.691 no . . .
C55 C54 H54 119.684 no . . .
C50 C55 H55 119.986 no . . .
C54 C55 H55 119.985 no . . .
C56 C57 H57 119.956 no . . .
C58 C57 H57 119.954 no . . .
C57 C58 H58 119.429 no . . .
C59 C58 H58 119.423 no . . .
C58 C59 H59 120.390 no . . .
C60 C59 H59 120.381 no . . .
C59 C60 H60 119.915 no . . .
C61 C60 H60 119.913 no . . .
C56 C61 H61 119.519 no . . .
C60 C61 H61 119.543 no . . .
C44 C62 H62 106.279 no . . .
C63 C62 H62 106.265 no . . .
C69 C62 H62 106.270 no . . .
C63 C64 H64 119.611 no . . .
C65 C64 H64 119.621 no . . .
C64 C65 H65 119.964 no . . .
C66 C65 H65 119.953 no . . .
C65 C66 H66 120.457 no . . .
C67 C66 H66 120.468 no . . .
C66 C67 H67 119.377 no . . .
C68 C67 H67 119.385 no . . .
C63 C68 H68 120.164 no . . .
C67 C68 H68 120.151 no . . .
C69 C70 H70 119.311 no . . .
C71 C70 H70 119.303 no . . .
C70 C71 H71 120.451 no . . .
C72 C71 H71 120.459 no . . .
C71 C72 H72 119.942 no . . .
C73 C72 H72 119.954 no . . .
C72 C73 H73 119.638 no . . .
C74 C73 H73 119.638 no . . .
C69 C74 H74 119.722 no . . .
C73 C74 H74 119.721 no . . .
C46 C75 H75 107.272 no . . .
C76 C75 H75 107.273 no . . .
C77 C75 H75 107.282 no . . .
C75 C76 H76A 109.462 no . . .
C75 C76 H76B 109.474 no . . .
C75 C76 H76C 109.477 no . . .
H76A C76 H76B 109.463 no . . .
H76A C76 H76C 109.471 no . . .
H76B C76 H76C 109.479 no . . .
C75 C77 H77A 109.474 no . . .
C75 C77 H77B 109.466 no . . .
C75 C77 H77C 109.477 no . . .
H77A C77 H77B 109.467 no . . .
H77A C77 H77C 109.472 no . . .
H77B C77 H77C 109.471 no . . .
O1 C78 H78A 109.463 no . . .
O1 C78 H78B 109.465 no . . .
O1 C78 H78C 109.465 no . . .
H78A C78 H78B 109.472 no . . .
H78A C78 H78C 109.480 no . . .
H78B C78 H78C 109.482 no . . .
O1 C79 H79A 109.149 no . . .
O1 C79 H79B 109.151 no . . .
C80 C79 H79A 109.166 no . . .
C80 C79 H79B 109.159 no . . .
H79A C79 H79B 107.873 no . . .
O2 C80 H80A 109.332 no . . .
O2 C80 H80B 109.328 no . . .
C79 C80 H80A 109.330 no . . .
C79 C80 H80B 109.332 no . . .
H80A C80 H80B 107.979 no . . .
O2 C81 H81A 109.460 no . . .
O2 C81 H81B 109.470 no . . .
O2 C81 H81C 109.467 no . . .
H81A C81 H81B 109.482 no . . .
H81A C81 H81C 109.473 no . . .
H81B C81 H81C 109.476 no . . .
O3 C82 H82A 109.480 no . . .
O3 C82 H82B 109.471 no . . .
O3 C82 H82C 109.470 no . . .
H82A C82 H82B 109.469 no . . .
H82A C82 H82C 109.476 no . . .
H82B C82 H82C 109.462 no . . .
O3 C83 H83A 109.050 no . . .
O3 C83 H83B 109.050 no . . .
C84 C83 H83A 109.055 no . . .
C84 C83 H83B 109.048 no . . .
H83A C83 H83B 107.815 no . . .
O4 C84 H84A 110.211 no . . .
O4 C84 H84B 110.212 no . . .
C83 C84 H84A 110.223 no . . .
C83 C84 H84B 110.207 no . . .
H84A C84 H84B 108.498 no . . .
O4 C85 H85A 109.454 no . . .
O4 C85 H85B 109.468 no . . .
O4 C85 H85C 109.469 no . . .
H85A C85 H85B 109.474 no . . .
H85A C85 H85C 109.481 no . . .
H85B C85 H85C 109.482 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
Br1 Fe1 S1 C1 102.91(6) no . . . .
Br1 Fe1 S2 C2 -107.43(6) no . . . .
Br1 Fe1 N1 C3 -96.0(3) no . . . .
Br1 Fe1 N1 C7 96.5(3) no . . . .
Br2 Fe1 S1 C1 -132.98(6) no . . . .
Br2 Fe1 S2 C2 128.99(6) no . . . .
Br2 Fe1 N1 C3 86.2(3) no . . . .
Br2 Fe1 N1 C7 -81.2(3) no . . . .
S1 Fe1 N1 C3 -1.7(2) no . . . .
S1 Fe1 N1 C7 -169.2(3) no . . . .
N1 Fe1 S1 C1 -8.46(11) no . . . .
S2 Fe1 N1 C3 173.0(3) no . . . .
S2 Fe1 N1 C7 5.5(3) no . . . .
N1 Fe1 S2 C2 4.33(11) no . . . .
Fe1 S1 C1 N2 -164.9(4) no . . . .
Fe1 S1 C1 C3 19.0(4) no . . . .
Fe1 S2 C2 N3 168.1(3) no . . . .
Fe1 S2 C2 C7 -13.8(3) no . . . .
C78 O1 C79 C80 -178.8(4) no . . . .
C81 O2 C80 C79 -169.2(4) no . . . .
C82 O3 C83 C84 -76.6(6) no . . . .
C85 O4 C84 C83 176.8(5) no . . . .
Fe1 N1 C3 C1 13.7(5) no . . . .
Fe1 N1 C3 C4 -162.6(3) no . . . .
Fe1 N1 C7 C2 -15.4(5) no . . . .
Fe1 N1 C7 C6 161.8(3) no . . . .
C3 N1 C7 C2 177.0(4) no . . . .
C3 N1 C7 C6 -5.7(6) no . . . .
C7 N1 C3 C1 -178.7(4) no . . . .
C7 N1 C3 C4 5.0(7) no . . . .
C1 N2 C8 C9 98.0(5) no . . . .
C1 N2 C8 C13 -76.1(6) no . . . .
C8 N2 C1 S1 -6.6(6) no . . . .
C8 N2 C1 C3 169.6(4) no . . . .
C2 N3 C43 C44 88.8(5) no . . . .
C2 N3 C43 C48 -87.8(6) no . . . .
C43 N3 C2 S2 4.6(6) no . . . .
C43 N3 C2 C7 -173.5(3) no . . . .
S1 C1 C3 N1 -23.6(6) no . . . .
S1 C1 C3 C4 152.6(4) no . . . .
N2 C1 C3 N1 160.1(4) no . . . .
N2 C1 C3 C4 -23.7(7) no . . . .
S2 C2 C7 N1 20.6(6) no . . . .
S2 C2 C7 C6 -156.7(3) no . . . .
N3 C2 C7 N1 -161.3(4) no . . . .
N3 C2 C7 C6 21.5(6) no . . . .
N1 C3 C4 C5 -1.9(7) no . . . .
C1 C3 C4 C5 -178.0(4) no . . . .
C3 C4 C5 C6 -0.5(8) no . . . .
C4 C5 C6 C7 -0.2(7) no . . . .
C5 C6 C7 N1 3.4(7) no . . . .
C5 C6 C7 C2 -179.5(4) no . . . .
N2 C8 C9 C10 -171.9(4) no . . . .
N2 C8 C9 C27 8.8(8) no . . . .
N2 C8 C13 C12 170.9(4) no . . . .
N2 C8 C13 C14 -12.8(7) no . . . .
C9 C8 C13 C12 -3.1(8) no . . . .
C9 C8 C13 C14 173.3(5) no . . . .
C13 C8 C9 C10 2.1(8) no . . . .
C13 C8 C9 C27 -177.3(5) no . . . .
C8 C9 C10 C11 0.9(8) no . . . .
C8 C9 C27 C28 -137.9(5) no . . . .
C8 C9 C27 C34 96.0(6) no . . . .
C10 C9 C27 C28 42.7(7) no . . . .
C10 C9 C27 C34 -83.3(6) no . . . .
C27 C9 C10 C11 -179.8(5) no . . . .
C9 C10 C11 C12 -2.7(9) no . . . .
C9 C10 C11 C40 174.0(5) no . . . .
C10 C11 C12 C13 1.6(8) no . . . .
C10 C11 C40 C41 46.0(8) no . . . .
C10 C11 C40 C42 -78.4(6) no . . . .
C12 C11 C40 C41 -137.3(5) no . . . .
C12 C11 C40 C42 98.3(6) no . . . .
C40 C11 C12 C13 -175.1(5) no . . . .
C11 C12 C13 C8 1.2(8) no . . . .
C11 C12 C13 C14 -175.0(5) no . . . .
C8 C13 C14 C15 155.4(5) no . . . .
C8 C13 C14 C21 -77.0(6) no . . . .
C12 C13 C14 C15 -28.4(7) no . . . .
C12 C13 C14 C21 99.2(6) no . . . .
C13 C14 C15 C16 110.2(5) no . . . .
C13 C14 C15 C20 -72.6(6) no . . . .
C13 C14 C21 C22 -40.3(7) no . . . .
C13 C14 C21 C26 139.7(5) no . . . .
C15 C14 C21 C22 87.5(5) no . . . .
C15 C14 C21 C26 -92.4(6) no . . . .
C21 C14 C15 C16 -15.1(6) no . . . .
C21 C14 C15 C20 162.1(4) no . . . .
C14 C15 C16 C17 176.5(4) no . . . .
C14 C15 C20 C19 -176.0(4) no . . . .
C16 C15 C20 C19 1.4(7) no . . . .
C20 C15 C16 C17 -0.8(7) no . . . .
C15 C16 C17 C18 0.2(8) no . . . .
C16 C17 C18 C19 -0.2(8) no . . . .
C17 C18 C19 C20 0.8(8) no . . . .
C18 C19 C20 C15 -1.4(8) no . . . .
C14 C21 C22 C23 179.9(4) no . . . .
C14 C21 C26 C25 -179.5(5) no . . . .
C22 C21 C26 C25 0.5(8) no . . . .
C26 C21 C22 C23 -0.1(8) no . . . .
C21 C22 C23 C24 -0.2(9) no . . . .
C22 C23 C24 C25 0.3(9) no . . . .
C23 C24 C25 C26 0.1(10) no . . . .
C24 C25 C26 C21 -0.6(10) no . . . .
C9 C27 C28 C29 77.1(7) no . . . .
C9 C27 C28 C33 -102.7(6) no . . . .
C9 C27 C34 C35 -164.6(4) no . . . .
C9 C27 C34 C39 17.4(6) no . . . .
C28 C27 C34 C35 69.6(6) no . . . .
C28 C27 C34 C39 -108.4(6) no . . . .
C34 C27 C28 C29 -154.8(5) no . . . .
C34 C27 C28 C33 25.4(8) no . . . .
C27 C28 C29 C30 -178.8(5) no . . . .
C27 C28 C33 C32 179.3(5) no . . . .
C29 C28 C33 C32 -0.5(10) no . . . .
C33 C28 C29 C30 1.1(10) no . . . .
C28 C29 C30 C31 -1.4(13) no . . . .
C29 C30 C31 C32 1.1(15) no . . . .
C30 C31 C32 C33 -0.5(13) no . . . .
C31 C32 C33 C28 0.3(11) no . . . .
C27 C34 C35 C36 -176.0(4) no . . . .
C27 C34 C39 C38 174.4(4) no . . . .
C35 C34 C39 C38 -3.6(8) no . . . .
C39 C34 C35 C36 2.1(8) no . . . .
C34 C35 C36 C37 0.2(9) no . . . .
C35 C36 C37 C38 -1.0(11) no . . . .
C36 C37 C38 C39 -0.6(12) no . . . .
C37 C38 C39 C34 2.9(11) no . . . .
N3 C43 C44 C45 -176.8(4) no . . . .
N3 C43 C44 C62 5.7(7) no . . . .
N3 C43 C48 C47 176.0(4) no . . . .
N3 C43 C48 C49 -7.8(7) no . . . .
C44 C43 C48 C47 -0.4(8) no . . . .
C44 C43 C48 C49 175.8(5) no . . . .
C48 C43 C44 C45 -0.3(8) no . . . .
C48 C43 C44 C62 -177.9(4) no . . . .
C43 C44 C45 C46 0.5(8) no . . . .
C43 C44 C62 C63 -126.6(5) no . . . .
C43 C44 C62 C69 104.4(6) no . . . .
C45 C44 C62 C63 55.8(7) no . . . .
C45 C44 C62 C69 -73.2(6) no . . . .
C62 C44 C45 C46 178.1(4) no . . . .
C44 C45 C46 C47 0.0(8) no . . . .
C44 C45 C46 C75 177.8(5) no . . . .
C45 C46 C47 C48 -0.8(8) no . . . .
C45 C46 C75 C76 43.1(7) no . . . .
C45 C46 C75 C77 -82.0(6) no . . . .
C47 C46 C75 C76 -139.1(5) no . . . .
C47 C46 C75 C77 95.7(6) no . . . .
C75 C46 C47 C48 -178.6(5) no . . . .
C46 C47 C48 C43 1.0(8) no . . . .
C46 C47 C48 C49 -175.0(5) no . . . .
C43 C48 C49 C50 154.8(5) no . . . .
C43 C48 C49 C56 -78.3(6) no . . . .
C47 C48 C49 C50 -29.3(7) no . . . .
C47 C48 C49 C56 97.6(6) no . . . .
C48 C49 C50 C51 -93.2(6) no . . . .
C48 C49 C50 C55 89.9(6) no . . . .
C48 C49 C56 C57 161.4(5) no . . . .
C48 C49 C56 C61 -17.6(8) no . . . .
C50 C49 C56 C57 -70.8(7) no . . . .
C50 C49 C56 C61 110.3(5) no . . . .
C56 C49 C50 C51 140.3(5) no . . . .
C56 C49 C50 C55 -36.6(7) no . . . .
C49 C50 C51 C52 -176.3(5) no . . . .
C49 C50 C55 C54 177.8(5) no . . . .
C51 C50 C55 C54 0.9(8) no . . . .
C55 C50 C51 C52 0.6(8) no . . . .
C50 C51 C52 C53 -1.3(9) no . . . .
C51 C52 C53 C54 0.5(9) no . . . .
C52 C53 C54 C55 1.0(10) no . . . .
C53 C54 C55 C50 -1.7(9) no . . . .
C49 C56 C57 C58 -178.4(5) no . . . .
C49 C56 C61 C60 179.2(5) no . . . .
C57 C56 C61 C60 0.2(9) no . . . .
C61 C56 C57 C58 0.6(9) no . . . .
C56 C57 C58 C59 -0.3(10) no . . . .
C57 C58 C59 C60 -1.0(10) no . . . .
C58 C59 C60 C61 1.8(10) no . . . .
C59 C60 C61 C56 -1.4(10) no . . . .
C44 C62 C63 C64 -87.1(6) no . . . .
C44 C62 C63 C68 93.9(6) no . . . .
C44 C62 C69 C70 -9.3(7) no . . . .
C44 C62 C69 C74 175.0(4) no . . . .
C63 C62 C69 C70 -137.1(5) no . . . .
C63 C62 C69 C74 47.2(7) no . . . .
C69 C62 C63 C64 40.7(8) no . . . .
C69 C62 C63 C68 -138.3(5) no . . . .
C62 C63 C64 C65 179.6(5) no . . . .
C62 C63 C68 C67 -179.6(4) no . . . .
C64 C63 C68 C67 1.3(8) no . . . .
C68 C63 C64 C65 -1.4(8) no . . . .
C63 C64 C65 C66 1.2(9) no . . . .
C64 C65 C66 C67 -0.9(10) no . . . .
C65 C66 C67 C68 0.9(10) no . . . .
C66 C67 C68 C63 -1.1(9) no . . . .
C62 C69 C70 C71 -173.9(5) no . . . .
C62 C69 C74 C73 173.7(5) no . . . .
C70 C69 C74 C73 -2.2(9) no . . . .
C74 C69 C70 C71 1.8(8) no . . . .
C69 C70 C71 C72 -0.5(9) no . . . .
C70 C71 C72 C73 -0.5(9) no . . . .
C71 C72 C73 C74 0.1(10) no . . . .
C72 C73 C74 C69 1.3(10) no . . . .
O1 C79 C80 O2 -53.5(6) no . . . .
O3 C83 C84 O4 -57.6(7) 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 2.959(6) no . .
S1 C13 3.366(7) no . .
S2 C43 2.938(6) no . .
S2 C44 3.541(6) no . .
S2 C48 3.447(7) no . .
O1 O2 2.770(7) no . .
O3 O4 2.791(5) no . .
N1 N2 3.581(7) no . .
N1 N3 3.578(7) no . .
N1 C5 2.763(7) no . .
N2 C4 2.852(7) no . .
N2 C14 2.846(7) no . .
N2 C21 3.336(8) no . .
N2 C27 2.909(6) no . .
N3 C6 2.850(8) no . .
N3 C49 2.855(7) no . .
N3 C56 3.340(7) no . .
N3 C62 2.909(6) no . .
C1 C9 3.302(8) no . .
C1 C13 3.133(9) no . .
C1 C14 3.296(8) no . .
C2 C44 3.243(8) no . .
C2 C48 3.235(9) no . .
C2 C49 3.439(8) no . .
C2 C62 3.494(7) no . .
C3 C6 2.736(8) no . .
C4 C7 2.726(9) no . .
C8 C11 2.771(8) no . .
C8 C21 3.190(7) no . .
C8 C22 3.597(8) no . .
C8 C34 3.458(7) no . .
C9 C12 2.786(8) no . .
C9 C29 3.186(10) no . .
C9 C33 3.456(7) no . .
C9 C39 2.936(10) no . .
C10 C13 2.773(6) no . .
C10 C28 2.923(9) no . .
C10 C33 3.465(8) no . .
C10 C34 3.330(9) no . .
C10 C39 3.329(10) no . .
C10 C41 3.030(10) no . .
C10 C42 3.195(9) no . .
C12 C15 2.975(6) no . .
C12 C20 3.508(7) no . .
C12 C21 3.426(7) no . .
C12 C22 3.427(7) no . .
C12 C42 3.375(8) no . .
C13 C16 3.591(7) no . .
C13 C20 3.228(7) no . .
C13 C22 2.930(8) no . .
C15 C18 2.807(8) no . .
C15 C22 3.380(8) no . .
C15 C26 3.389(8) no . .
C16 C19 2.748(9) no . .
C16 C21 2.920(8) no . .
C16 C22 3.403(8) no . .
C17 C20 2.730(9) no . .
C21 C24 2.801(9) no . .
C22 C25 2.753(8) no . .
C23 C26 2.750(10) no . .
C28 C31 2.770(9) no . .
C28 C35 3.111(8) no . .
C28 C39 3.505(10) no . .
C29 C32 2.761(10) no . .
C30 C33 2.724(14) no . .
C33 C34 2.875(8) no . .
C33 C35 3.315(8) no . .
C33 C39 3.595(10) no . .
C34 C37 2.778(11) no . .
C35 C38 2.754(15) no . .
C36 C39 2.761(13) no . .
C43 C46 2.783(9) no . .
C43 C56 3.235(7) no . .
C43 C61 3.406(8) no . .
C43 C69 3.509(6) no . .
C44 C47 2.787(8) no . .
C44 C64 3.345(7) no . .
C44 C68 3.363(9) no . .
C44 C70 2.877(7) no . .
C45 C48 2.795(7) no . .
C45 C63 3.063(9) no . .
C45 C64 3.356(8) no . .
C45 C69 3.220(7) no . .
C45 C70 3.278(7) no . .
C45 C76 3.002(10) no . .
C45 C77 3.261(9) no . .
C47 C50 2.970(7) no . .
C47 C55 3.410(7) no . .
C47 C56 3.439(8) no . .
C47 C61 3.477(8) no . .
C47 C77 3.382(9) no . .
C48 C51 3.389(7) no . .
C48 C55 3.400(7) no . .
C48 C61 2.866(8) no . .
C50 C53 2.789(8) no . .
C50 C57 3.169(8) no . .
C50 C61 3.555(7) no . .
C51 C54 2.754(10) no . .
C52 C55 2.758(9) no . .
C55 C56 2.953(8) no . .
C55 C57 3.511(9) no . .
C56 C59 2.795(9) no . .
C57 C60 2.765(9) no . .
C58 C61 2.749(9) no . .
C63 C66 2.787(9) no . .
C63 C74 3.015(8) no . .
C64 C67 2.745(11) no . .
C64 C69 3.027(8) no . .
C64 C74 3.262(9) no . .
C65 C68 2.763(10) no . .
C69 C72 2.779(8) no . .
C70 C73 2.742(8) no . .
C71 C74 2.756(10) no . .
C82 C84 3.049(8) no . .
O1 N2 2.889(6) no . .
O1 C4 3.185(7) no . .
O2 N2 3.202(7) no . .
O2 C1 3.335(7) no . .
O2 C3 3.111(7) no . .
O2 C4 3.271(6) no . .
O2 C27 3.595(8) no . .
O2 C35 3.524(9) no . .
O3 N3 3.015(6) no . .
O3 C6 3.184(8) no . .
O3 C56 3.513(7) no . .
O3 C60 3.526(9) no . .
O3 C61 3.453(8) no . .
O4 C6 3.131(6) no . .
O4 C69 3.300(7) no . .
O4 C74 3.361(7) no . .
N1 C81 3.454(8) no . .
N2 O1 2.889(6) no . .
N2 O2 3.202(7) no . .
N3 O3 3.015(6) no . .
C1 O2 3.335(7) no . .
C3 O2 3.111(7) no . .
C3 C81 3.415(8) no . .
C4 O1 3.185(7) no . .
C4 O2 3.271(6) no . .
C4 C80 3.425(8) no . .
C6 O3 3.184(8) no . .
C6 O4 3.131(6) no . .
C6 C82 3.408(9) no . .
C27 O2 3.595(8) no . .
C30 C30 3.440(16) no . 2_666
C31 C37 3.567(13) no . 1_655
C35 O2 3.524(9) no . .
C35 C79 3.594(8) no . .
C37 C31 3.567(13) no . 1_455
C37 C52 3.577(13) no . 2_566
C52 C37 3.577(13) no . 2_566
C52 C59 3.551(10) no . 1_655
C56 O3 3.513(7) no . .
C59 C52 3.551(10) no . 1_455
C60 O3 3.526(9) no . .
C61 O3 3.453(8) no . .
C69 O4 3.300(7) no . .
C74 O4 3.361(7) no . .
C74 C85 3.429(10) no . .
C79 C35 3.594(8) no . .
C80 C4 3.425(8) no . .
C81 N1 3.454(8) no . .
C81 C3 3.415(8) no . .
C82 C6 3.408(9) no . .
C85 C74 3.429(10) no . .
C85 C85 3.378(10) no . 2_455
Br1 H29 3.3143 no . .
Br1 H51 3.2218 no . .
S1 H2 3.4415 no . .
S1 H14 3.1362 no . .
S1 H20 3.1804 no . .
S1 H29 3.2138 no . .
S2 H3 3.4292 no . .
S2 H49 3.1865 no . .
S2 H51 3.5516 no . .
S2 H62 3.5800 no . .
S2 H68 3.0640 no . .
O1 H80A 2.6561 no . .
O1 H80B 3.2286 no . .
O2 H79A 2.6320 no . .
O2 H79B 3.2055 no . .
O3 H84A 2.6886 no . .
O3 H84B 3.2875 no . .
O4 H82A 3.3515 no . .
O4 H83A 2.5743 no . .
O4 H83B 3.2018 no . .
N1 H4 3.2390 no . .
N1 H6 3.2393 no . .
N2 H4 2.5804 no . .
N2 H14 2.4401 no . .
N2 H27 2.4339 no . .
N3 H6 2.5802 no . .
N3 H49 2.4614 no . .
N3 H62 2.3816 no . .
C1 H4 2.6827 no . .
C1 H14 2.5733 no . .
C1 H27 2.9878 no . .
C2 H6 2.6903 no . .
C2 H49 2.7355 no . .
C2 H62 2.8096 no . .
C2 H68 3.2367 no . .
C3 H2 2.5080 no . .
C3 H5 3.2423 no . .
C3 H14 3.2924 no . .
C4 H2 2.5586 no . .
C4 H6 3.2510 no . .
C4 H14 3.4845 no . .
C4 H26 3.3568 no . .
C6 H3 2.5317 no . .
C6 H4 3.2493 no . .
C6 H62 3.5723 no . .
C7 H3 2.5161 no . .
C7 H5 3.2496 no . .
C7 H62 3.5351 no . .
C8 H10 3.2420 no . .
C8 H12 3.2413 no . .
C8 H14 2.6140 no . .
C8 H22 3.4433 no . .
C8 H27 2.5907 no . .
C8 H39 3.3552 no . .
C9 H2 2.8901 no . .
C9 H29 3.1464 no . .
C9 H33 3.5862 no . .
C9 H39 2.5910 no . .
C10 H12 3.2443 no . .
C10 H27 3.2910 no . .
C10 H33 3.5332 no . .
C10 H39 2.7314 no . .
C10 H40 3.3021 no . .
C10 H41A 3.2028 no . .
C10 H41B 2.7918 no . .
C10 H42A 2.9449 no . .
C10 H42B 3.4996 no . .
C11 H39 3.5840 no . .
C11 H41A 2.7394 no . .
C11 H41B 2.7684 no . .
C11 H41C 3.3779 no . .
C11 H42A 2.6661 no . .
C11 H42B 2.6471 no . .
C11 H42C 3.3195 no . .
C12 H10 3.2442 no . .
C12 H14 3.2747 no . .
C12 H20 3.5153 no . .
C12 H22 2.7971 no . .
C12 H40 2.5588 no . .
C12 H42B 3.1785 no . .
C13 H2 3.0073 no . .
C13 H20 3.1073 no . .
C13 H22 2.6626 no . .
C14 H2 3.2411 no . .
C14 H12 2.7150 no . .
C14 H16 2.7265 no . .
C14 H20 2.6486 no . .
C14 H22 2.7124 no . .
C14 H26 2.6613 no . .
C15 H12 2.6397 no . .
C15 H17 3.2578 no . .
C15 H19 3.2765 no . .
C15 H22 3.4049 no . .
C15 H26 3.4200 no . .
C16 H12 3.1351 no . .
C16 H14 3.2129 no . .
C16 H18 3.2628 no . .
C16 H20 3.2312 no . .
C16 H22 3.4367 no . .
C17 H19 3.2142 no . .
C18 H16 3.2532 no . .
C18 H20 3.2409 no . .
C19 H17 3.2122 no . .
C20 H12 3.1743 no . .
C20 H14 2.6319 no . .
C20 H16 3.2358 no . .
C20 H18 3.2510 no . .
C21 H2 3.3331 no . .
C21 H12 3.5616 no . .
C21 H16 2.5781 no . .
C21 H23 3.2654 no . .
C21 H25 3.2633 no . .
C22 H12 3.5208 no . .
C22 H14 3.3013 no . .
C22 H16 2.7812 no . .
C22 H24 3.2562 no . .
C22 H26 3.2385 no . .
C23 H25 3.2360 no . .
C24 H22 3.2480 no . .
C24 H26 3.2630 no . .
C25 H23 3.2368 no . .
C26 H2 3.5722 no . .
C26 H4 3.1279 no . .
C26 H14 2.5632 no . .
C26 H16 3.2967 no . .
C26 H22 3.2377 no . .
C26 H24 3.2696 no . .
C27 H2 3.1048 no . .
C27 H10 2.6665 no . .
C27 H29 2.6488 no . .
C27 H33 2.7069 no . .
C27 H35 2.6299 no . .
C27 H39 2.7226 no . .
C28 H10 2.6533 no . .
C28 H30 3.2404 no . .
C28 H32 3.2685 no . .
C28 H35 3.0280 no . .
C29 H10 3.4718 no . .
C29 H27 2.5948 no . .
C29 H31 3.2355 no . .
C29 H33 3.2366 no . .
C30 H32 3.2266 no . .
C31 H29 3.2352 no . .
C31 H33 3.2308 no . .
C32 H30 3.2203 no . .
C33 H10 2.8337 no . .
C33 H27 3.2471 no . .
C33 H29 3.2401 no . .
C33 H31 3.2373 no . .
C33 H35 3.3890 no . .
C34 H2 3.5914 no . .
C34 H10 3.3059 no . .
C34 H33 2.5425 no . .
C34 H36 3.2653 no . .
C34 H38 3.2724 no . .
C35 H27 2.6206 no . .
C35 H33 2.9959 no . .
C35 H37 3.2356 no . .
C35 H39 3.2504 no . .
C36 H38 3.2308 no . .
C37 H35 3.2351 no . .
C37 H39 3.2525 no . .
C38 H36 3.2275 no . .
C39 H10 3.2869 no . .
C39 H27 3.2201 no . .
C39 H33 2.9889 no . .
C39 H35 3.2453 no . .
C39 H37 3.2589 no . .
C40 H10 2.6693 no . .
C40 H12 2.6720 no . .
C41 H10 2.7567 no . .
C41 H42A 2.7063 no . .
C41 H42B 3.3202 no . .
C41 H42C 2.6234 no . .
C42 H10 3.2021 no . .
C42 H12 3.4925 no . .
C42 H41A 3.3200 no . .
C42 H41B 2.6813 no . .
C42 H41C 2.6514 no . .
C43 H45 3.2435 no . .
C43 H47 3.2488 no . .
C43 H49 2.6079 no . .
C43 H61 3.0261 no . .
C43 H62 2.5602 no . .
C43 H70 3.1049 no . .
C44 H3 2.9546 no . .
C44 H64 3.3791 no . .
C44 H68 3.4115 no . .
C44 H70 2.4950 no . .
C45 H47 3.2399 no . .
C45 H62 3.3114 no . .
C45 H64 3.1759 no . .
C45 H70 2.7446 no . .
C45 H75 3.3014 no . .
C45 H76A 2.7299 no . .
C45 H76C 3.1909 no . .
C45 H77A 3.5293 no . .
C45 H77C 3.0605 no . .
C46 H61 3.5788 no . .
C46 H70 3.5133 no . .
C46 H76A 2.7296 no . .
C46 H76B 3.3710 no . .
C46 H76C 2.7444 no . .
C46 H77A 2.6464 no . .
C46 H77B 3.3397 no . .
C46 H77C 2.7260 no . .
C47 H45 3.2422 no . .
C47 H49 3.2709 no . .
C47 H55 3.3742 no . .
C47 H61 2.8583 no . .
C47 H75 2.5712 no . .
C47 H77A 3.1582 no . .
C48 H3 2.9618 no . .
C48 H51 3.4075 no . .
C48 H55 3.4307 no . .
C48 H61 2.5148 no . .
C49 H3 3.1587 no . .
C49 H47 2.7140 no . .
C49 H51 2.6542 no . .
C49 H55 2.7159 no . .
C49 H57 2.6596 no . .
C49 H61 2.7251 no . .
C50 H47 2.6389 no . .
C50 H52 3.2568 no . .
C50 H54 3.2704 no . .
C50 H57 3.0629 no . .
C51 H47 3.4974 no . .
C51 H49 2.5488 no . .
C51 H53 3.2551 no . .
C51 H55 3.2486 no . .
C52 H54 3.2309 no . .
C53 H51 3.2486 no . .
C53 H55 3.2556 no . .
C54 H52 3.2320 no . .
C55 H47 2.7675 no . .
C55 H49 3.2950 no . .
C55 H51 3.2498 no . .
C55 H53 3.2590 no . .
C55 H57 3.5713 no . .
C56 H3 3.2297 no . .
C56 H47 3.5629 no . .
C56 H55 2.6836 no . .
C56 H58 3.2626 no . .
C56 H60 3.2682 no . .
C57 H49 2.6419 no . .
C57 H55 3.3352 no . .
C57 H59 3.2596 no . .
C57 H61 3.2508 no . .
C58 H60 3.2361 no . .
C59 H57 3.2562 no . .
C59 H61 3.2523 no . .
C60 H58 3.2336 no . .
C61 H3 3.5175 no . .
C61 H49 3.2282 no . .
C61 H55 3.0544 no . .
C61 H57 3.2521 no . .
C61 H59 3.2589 no . .
C62 H3 3.2178 no . .
C62 H45 2.6722 no . .
C62 H64 2.6994 no . .
C62 H68 2.6413 no . .
C62 H70 2.7209 no . .
C62 H74 2.6576 no . .
C63 H45 2.8596 no . .
C63 H65 3.2585 no . .
C63 H67 3.2556 no . .
C63 H74 2.7325 no . .
C64 H45 2.7621 no . .
C64 H62 3.2814 no . .
C64 H66 3.2630 no . .
C64 H68 3.2429 no . .
C64 H74 3.0084 no . .
C65 H67 3.2306 no . .
C66 H64 3.2562 no . .
C66 H68 3.2582 no . .
C67 H65 3.2329 no . .
C68 H62 2.5093 no . .
C68 H64 3.2419 no . .
C68 H66 3.2623 no . .
C68 H74 3.4906 no . .
C69 H45 3.1485 no . .
C69 H64 2.7656 no . .
C69 H71 3.2661 no . .
C69 H73 3.2602 no . .
C70 H45 3.2949 no . .
C70 H62 3.0757 no . .
C70 H64 3.5589 no . .
C70 H72 3.2519 no . .
C70 H74 3.2346 no . .
C71 H73 3.2334 no . .
C72 H70 3.2463 no . .
C72 H74 3.2303 no . .
C73 H71 3.2356 no . .
C74 H62 2.7893 no . .
C74 H64 3.0536 no . .
C74 H70 3.2356 no . .
C74 H72 3.2337 no . .
C75 H45 2.6751 no . .
C75 H47 2.6704 no . .
C76 H45 2.7277 no . .
C76 H77A 3.3403 no . .
C76 H77B 2.6815 no . .
C76 H77C 2.6987 no . .
C77 H45 3.2602 no . .
C77 H47 3.4512 no . .
C77 H76A 2.7338 no . .
C77 H76B 2.6467 no . .
C77 H76C 3.3387 no . .
C78 H79A 2.5431 no . .
C78 H79B 2.5254 no . .
C79 H78A 2.5453 no . .
C79 H78B 2.5476 no . .
C79 H78C 3.1846 no . .
C80 H81A 2.5689 no . .
C80 H81B 2.5763 no . .
C80 H81C 3.1862 no . .
C81 H80A 2.6440 no . .
C81 H80B 2.4943 no . .
C82 H83A 3.1904 no . .
C82 H83B 2.4699 no . .
C82 H84A 2.8061 no . .
C83 H82A 2.4676 no . .
C83 H82B 2.6868 no . .
C83 H82C 3.1920 no . .
C84 H82A 2.6688 no . .
C84 H85A 2.5595 no . .
C84 H85B 2.5663 no . .
C84 H85C 3.1904 no . .
C85 H84A 2.5491 no . .
C85 H84B 2.5949 no . .
H2 H4 2.1063 no . .
H2 H14 2.8597 no . .
H2 H27 2.5805 no . .
H3 H6 2.0686 no . .
H3 H49 2.8049 no . .
H3 H61 3.5859 no . .
H3 H62 2.6207 no . .
H4 H5 2.3382 no . .
H4 H14 3.1448 no . .
H4 H26 2.7179 no . .
H5 H6 2.3495 no . .
H6 H62 3.0791 no . .
H10 H27 3.5670 no . .
H10 H33 2.8546 no . .
H10 H39 2.7939 no . .
H10 H40 3.5835 no . .
H10 H41A 3.0277 no . .
H10 H41B 2.2336 no . .
H10 H42A 2.7574 no . .
H12 H14 3.5379 no . .
H12 H16 3.3516 no . .
H12 H20 3.4007 no . .
H12 H22 2.8580 no . .
H12 H40 2.3424 no . .
H12 H42B 3.1852 no . .
H14 H16 3.4853 no . .
H14 H20 2.5136 no . .
H14 H22 3.5933 no . .
H14 H26 2.3637 no . .
H16 H17 2.3255 no . .
H16 H22 2.8890 no . .
H17 H18 2.3161 no . .
H18 H19 2.3240 no . .
H19 H20 2.3194 no . .
H22 H23 2.3212 no . .
H23 H24 2.3217 no . .
H24 H25 2.3482 no . .
H25 H26 2.3281 no . .
H27 H29 2.4391 no . .
H27 H33 3.5167 no . .
H27 H35 2.4738 no . .
H27 H39 3.4792 no . .
H29 H30 2.3092 no . .
H30 H31 2.3018 no . .
H31 H32 2.3275 no . .
H32 H33 2.3332 no . .
H33 H35 3.3107 no . .
H33 H39 3.3234 no . .
H35 H36 2.3163 no . .
H36 H37 2.3184 no . .
H37 H38 2.3053 no . .
H38 H39 2.3653 no . .
H40 H41A 2.3444 no . .
H40 H41B 2.8473 no . .
H40 H41C 2.3300 no . .
H40 H42A 2.8400 no . .
H40 H42B 2.3156 no . .
H40 H42C 2.3418 no . .
H41A H42A 3.5949 no . .
H41A H42C 3.5188 no . .
H41B H42A 2.5444 no . .
H41B H42B 3.5889 no . .
H41B H42C 2.9137 no . .
H41C H42A 2.9926 no . .
H41C H42B 3.5263 no . .
H41C H42C 2.4230 no . .
H45 H62 3.5970 no . .
H45 H64 2.4334 no . .
H45 H70 2.9453 no . .
H45 H75 3.5803 no . .
H45 H76A 2.1707 no . .
H45 H76C 3.0261 no . .
H45 H77C 2.8538 no . .
H47 H49 3.5403 no . .
H47 H55 2.7636 no . .
H47 H61 3.1392 no . .
H47 H75 2.3568 no . .
H47 H77A 3.1149 no . .
H49 H51 2.3571 no . .
H49 H55 3.5915 no . .
H49 H57 2.5208 no . .
H49 H61 3.4848 no . .
H51 H52 2.3284 no . .
H52 H53 2.3223 no . .
H53 H54 2.3263 no . .
H54 H55 2.3325 no . .
H55 H61 3.1973 no . .
H57 H58 2.3234 no . .
H58 H59 2.3239 no . .
H59 H60 2.3332 no . .
H60 H61 2.3310 no . .
H61 H70 3.2482 no . .
H62 H64 3.5836 no . .
H62 H68 2.2999 no . .
H62 H70 3.2663 no . .
H62 H74 2.7962 no . .
H64 H65 2.3365 no . .
H64 H74 3.0409 no . .
H65 H66 2.3362 no . .
H66 H67 2.3207 no . .
H67 H68 2.3303 no . .
H70 H71 2.3389 no . .
H71 H72 2.3371 no . .
H72 H73 2.3058 no . .
H73 H74 2.3145 no . .
H75 H76A 2.8460 no . .
H75 H76B 2.3518 no . .
H75 H76C 2.3198 no . .
H75 H77A 2.3496 no . .
H75 H77B 2.3271 no . .
H75 H77C 2.8484 no . .
H76A H77B 3.0308 no . .
H76A H77C 2.5704 no . .
H76B H77A 3.5444 no . .
H76B H77B 2.4582 no . .
H76B H77C 2.9259 no . .
H76C H77B 3.5507 no . .
H78A H79A 2.8486 no . .
H78A H79B 2.3315 no . .
H78B H79A 2.3532 no . .
H78B H79B 2.8250 no . .
H78C H79A 3.4343 no . .
H78C H79B 3.4202 no . .
H79A H80A 2.8191 no . .
H79A H80B 2.2754 no . .
H79B H80A 2.2770 no . .
H79B H80B 2.3376 no . .
H80A H81A 2.9890 no . .
H80A H81B 2.4858 no . .
H80A H81C 3.5082 no . .
H80B H81A 2.3164 no . .
H80B H81B 2.7657 no . .
H80B H81C 3.4000 no . .
H82A H83A 3.4230 no . .
H82A H83B 2.5302 no . .
H82A H84A 2.1427 no . .
H82A H84B 3.5040 no . .
H82B H83A 3.4541 no . .
H82B H83B 2.4439 no . .
H82B H84A 3.3745 no . .
H82C H83B 3.4179 no . .
H82C H84A 3.5159 no . .
H83A H84A 2.8601 no . .
H83A H84B 2.3417 no . .
H83B H84A 2.3540 no . .
H83B H84B 2.3671 no . .
H84A H85A 2.8375 no . .
H84A H85B 2.3696 no . .
H84A H85C 3.4459 no . .
H84B H85A 2.4118 no . .
H84B H85B 2.9180 no . .
H84B H85C 3.4752 no . .
Br1 H31 2.9014 no . 2_666
Br1 H32 3.5367 no . 2_666
Br1 H79B 3.2061 no . 1_655
Br1 H80A 3.5115 no . 1_655
Br1 H80B 3.5405 no . 1_655
Br1 H81C 3.4288 no . .
Br1 H82A 3.4619 no . 1_655
Br2 H5 2.7535 no . 1_655
Br2 H73 3.3687 no . 2_555
Br2 H74 3.0378 no . 2_555
Br2 H84A 3.5156 no . 1_655
Br2 H85B 3.1935 no . 1_655
S2 H82A 3.2326 no . 1_655
S2 H84A 3.0929 no . 1_655
O1 H2 2.0162 no . .
O1 H4 2.5306 no . .
O1 H27 3.5790 no . .
O2 H2 2.7965 no . .
O2 H4 3.4074 no . .
O2 H27 2.6799 no . .
O2 H35 3.0335 no . .
O3 H3 2.1486 no . .
O3 H6 2.5317 no . .
O4 H3 3.0625 no . .
O4 H6 2.2248 no . .
O4 H62 3.1012 no . .
N1 H81B 2.9569 no . .
N1 H81C 3.3036 no . .
N2 H78C 3.4626 no . .
C1 H81C 3.5604 no . .
C3 H80A 3.4881 no . .
C3 H81B 3.1402 no . .
C3 H81C 3.4011 no . .
C4 H66 3.2118 no . 2_555
C4 H80A 2.8824 no . .
C4 H81B 3.4887 no . .
C5 H66 2.8857 no . 2_555
C5 H80A 2.9621 no . .
C5 H82A 3.5732 no . .
C5 H82C 3.3051 no . .
C5 H85B 3.5464 no . .
C6 H66 3.1203 no . 2_555
C6 H81B 3.3984 no . .
C6 H82A 3.4631 no . .
C6 H82C 3.0209 no . .
C6 H85B 3.5396 no . .
C6 H85C 3.5356 no . .
C7 H81B 3.0218 no . .
C11 H16 3.1492 no . 2_556
C11 H17 3.4496 no . 2_556
C12 H16 3.0446 no . 2_556
C14 H65 3.3128 no . 2_555
C15 H22 3.5621 no . 2_556
C15 H65 3.3518 no . 2_555
C16 H22 2.7888 no . 2_556
C16 H40 3.4897 no . 2_556
C16 H41A 3.0902 no . 2_556
C17 H22 2.9758 no . 2_556
C17 H23 3.3851 no . 2_556
C17 H39 3.5635 no . 2_556
C17 H41A 3.0489 no . 2_556
C17 H76A 3.1443 no . 2_555
C18 H23 3.3698 no . 2_556
C18 H42C 3.0656 no . 2_656
C18 H64 3.4270 no . 2_555
C18 H76A 3.2527 no . 2_555
C19 H23 3.5759 no . 2_556
C19 H24 3.2660 no . 1_655
C19 H25 3.1622 no . 1_655
C19 H42C 3.5477 no . 2_656
C19 H64 2.8874 no . 2_555
C20 H24 3.3689 no . 1_655
C20 H25 3.4973 no . 1_655
C20 H64 2.9963 no . 2_555
C20 H65 3.4118 no . 2_555
C21 H40 3.5335 no . 2_556
C21 H78C 3.0565 no . .
C22 H12 3.0119 no . 2_556
C22 H40 3.2154 no . 2_556
C22 H78C 2.9122 no . .
C23 H12 3.0282 no . 2_556
C23 H24 3.3704 no . 2_456
C23 H40 2.9272 no . 2_556
C23 H42B 3.0336 no . 1_455
C23 H78C 2.7935 no . .
C24 H19 3.5466 no . 1_455
C24 H23 3.4016 no . 2_456
C24 H40 2.9821 no . 2_556
C24 H42B 3.0552 no . 1_455
C24 H78A 3.5969 no . .
C24 H78C 2.8142 no . .
C25 H19 3.2025 no . 1_455
C25 H40 3.3009 no . 2_556
C25 H72 3.2344 no . 2_455
C25 H73 3.3393 no . 2_455
C25 H78C 2.9400 no . .
C26 H40 3.5519 no . 2_556
C26 H65 3.3607 no . 2_555
C26 H72 3.1856 no . 2_455
C26 H73 3.4846 no . 2_455
C26 H78C 3.0588 no . .
C29 H79B 3.4847 no . 1_655
C30 H30 2.9377 no . 2_666
C30 H31 3.3193 no . 2_666
C30 H36 3.5853 no . 1_655
C30 H79A 3.2444 no . 1_655
C30 H79B 3.2980 no . 1_655
C31 H30 2.9656 no . 2_666
C31 H36 3.1874 no . 1_655
C31 H37 3.0807 no . 1_655
C31 H80B 3.0920 no . 2_566
C32 H37 3.5464 no . 1_655
C32 H52 3.0736 no . 2_666
C32 H58 3.4404 no . 2_566
C32 H80B 2.7872 no . 2_566
C32 H81A 3.4130 no . 2_566
C33 H58 3.5372 no . 2_566
C33 H80B 3.4005 no . 2_566
C33 H81A 3.1372 no . 2_566
C34 H78B 3.3453 no . .
C34 H79A 3.2692 no . .
C35 H79A 2.7738 no . .
C35 H81A 3.0803 no . 2_566
C36 H30 3.5819 no . 1_455
C36 H31 3.0282 no . 1_455
C36 H79A 2.9468 no . .
C36 H81A 3.1472 no . 2_566
C36 H81C 3.1850 no . 2_566
C37 H31 3.1454 no . 1_455
C37 H52 3.5508 no . 2_566
C37 H78B 3.5200 no . .
C37 H79A 3.5508 no . .
C38 H78B 3.1418 no . .
C39 H17 3.5388 no . 2_556
C39 H78B 3.0076 no . .
C40 H16 3.1237 no . 2_556
C41 H16 3.3478 no . 2_556
C41 H17 3.5014 no . 2_556
C41 H71 3.3136 no . 1_656
C41 H72 3.5340 no . 1_656
C41 H76B 3.3846 no . 1_556
C42 H18 3.4990 no . 2_656
C42 H23 3.3265 no . 1_655
C42 H78A 3.5871 no . 1_655
C42 H78B 3.4829 no . 1_655
C46 H54 3.4905 no . 2_565
C46 H55 3.1902 no . 2_565
C47 H55 3.0047 no . 2_565
C51 H37 2.9839 no . 2_566
C51 H59 3.4644 no . 1_655
C51 H82B 3.4901 no . 1_655
C52 H32 3.4330 no . 2_666
C52 H37 2.7553 no . 2_566
C52 H38 3.5441 no . 2_566
C52 H58 3.1517 no . 1_655
C52 H59 2.8596 no . 1_655
C53 H37 3.5029 no . 2_566
C53 H38 3.3808 no . 2_566
C53 H58 3.5988 no . 1_655
C53 H59 2.9216 no . 1_655
C53 H77B 3.4451 no . 2_665
C54 H59 3.5658 no . 1_655
C54 H60 3.5532 no . 2_565
C54 H61 3.0372 no . 2_565
C54 H70 3.4727 no . 2_565
C54 H76C 2.9755 no . 2_565
C55 H61 3.1437 no . 2_565
C55 H75 3.3502 no . 2_565
C55 H76C 3.0497 no . 2_565
C56 H75 3.2687 no . 2_565
C57 H75 3.1351 no . 2_565
C57 H82B 3.5724 no . .
C58 H32 3.5775 no . 2_566
C58 H52 3.2381 no . 1_455
C58 H75 2.9487 no . 2_565
C58 H76B 3.4404 no . 2_565
C58 H77B 3.4407 no . 2_565
C58 H82B 3.0189 no . .
C59 H52 3.4457 no . 1_455
C59 H60 3.4599 no . 2_465
C59 H75 2.8964 no . 2_565
C59 H77B 3.2158 no . 2_565
C59 H82B 3.1279 no . .
C60 H47 3.4925 no . 2_565
C60 H60 3.5088 no . 2_465
C60 H75 3.0009 no . 2_565
C60 H83A 3.3750 no . .
C60 H83B 3.4834 no . .
C61 H47 3.4281 no . 2_565
C61 H54 3.4733 no . 2_565
C61 H55 3.5686 no . 2_565
C61 H75 3.1935 no . 2_565
C61 H83A 3.4254 no . .
C65 H14 3.4752 no . 2_555
C65 H26 3.3821 no . 2_555
C66 H85A 3.0641 no . 1_655
C67 H68 3.2891 no . 2_555
C67 H85A 3.0302 no . 1_655
C67 H85B 3.4826 no . 1_655
C67 H85C 3.3695 no . 2_555
C68 H67 3.3600 no . 2_555
C69 H19 3.4603 no . 2_555
C70 H19 3.4408 no . 2_555
C70 H54 3.3427 no . 2_565
C70 H83A 2.9841 no . .
C71 H19 3.2535 no . 2_555
C71 H41C 3.0134 no . 1_454
C71 H77C 3.1698 no . 1_455
C71 H83A 3.1980 no . .
C72 H19 3.0454 no . 2_555
C72 H25 3.0848 no . 2_455
C72 H26 3.4690 no . 2_455
C72 H41C 3.1751 no . 1_454
C72 H77C 3.5755 no . 1_455
C72 H84B 3.5339 no . .
C73 H19 3.0292 no . 2_555
C73 H25 2.9293 no . 2_455
C73 H26 3.5225 no . 2_455
C73 H85A 3.0938 no . .
C74 H19 3.2254 no . 2_555
C74 H85A 3.2379 no . .
C74 H85C 3.1595 no . .
C75 H55 3.2076 no . 2_565
C76 H17 3.4824 no . 2_555
C76 H41A 3.3675 no . 1_554
C76 H55 3.5272 no . 2_565
C77 H59 3.5867 no . 2_565
C77 H71 3.0592 no . 1_655
C77 H83A 3.5090 no . 1_655
C77 H83B 3.4371 no . 1_655
C78 H2 2.8947 no . .
C78 H4 3.5090 no . .
C78 H42A 3.4365 no . 1_455
C78 H42B 3.2599 no . 1_455
C79 H2 3.0880 no . .
C79 H4 3.4358 no . .
C79 H30 3.0326 no . 1_455
C80 H2 3.3253 no . .
C80 H4 3.4041 no . .
C80 H82C 3.4134 no . .
C81 H27 3.3968 no . .
C81 H36 3.3512 no . 2_566
C82 H3 3.2401 no . .
C82 H6 3.0205 no . .
C82 H80A 3.4928 no . .
C83 H3 3.0180 no . .
C83 H6 3.2390 no . .
C83 H77A 3.1810 no . 1_455
C84 H6 3.0368 no . .
C85 H6 2.9323 no . .
C85 H67 3.3525 no . 1_455
C85 H67 3.5828 no . 2_555
C85 H74 3.4559 no . .
C85 H85A 3.3162 no . 2_455
C85 H85B 3.2592 no . 2_455
C85 H85C 2.9995 no . 2_455
H2 O1 2.0162 no . .
H2 O2 2.7965 no . .
H2 C78 2.8947 no . .
H2 C79 3.0880 no . .
H2 C80 3.3253 no . .
H2 H78B 3.2952 no . .
H2 H78C 2.7926 no . .
H2 H79A 3.4682 no . .
H2 H80A 3.5127 no . .
H3 O3 2.1486 no . .
H3 O4 3.0625 no . .
H3 C82 3.2401 no . .
H3 C83 3.0180 no . .
H3 H82C 3.2048 no . .
H3 H83A 2.9541 no . .
H4 O1 2.5306 no . .
H4 O2 3.4074 no . .
H4 C78 3.5090 no . .
H4 C79 3.4358 no . .
H4 C80 3.4041 no . .
H4 H66 3.5960 no . 2_555
H4 H78C 3.4262 no . .
H4 H80A 2.9763 no . .
H5 Br2 2.7535 no . 1_455
H5 H66 3.0850 no . 2_555
H5 H80A 3.1121 no . .
H5 H82A 3.2450 no . .
H5 H82C 3.3875 no . .
H5 H84A 3.5962 no . .
H5 H85B 2.9939 no . .
H6 O3 2.5317 no . .
H6 O4 2.2248 no . .
H6 C82 3.0205 no . .
H6 C83 3.2390 no . .
H6 C84 3.0368 no . .
H6 C85 2.9323 no . .
H6 H66 3.4503 no . 2_555
H6 H82A 3.0426 no . .
H6 H82C 2.9079 no . .
H6 H84A 3.1350 no . .
H6 H85B 2.9854 no . .
H6 H85C 2.9721 no . .
H12 C22 3.0119 no . 2_556
H12 C23 3.0282 no . 2_556
H12 H16 2.7876 no . 2_556
H12 H22 2.8440 no . 2_556
H12 H23 2.8688 no . 2_556
H12 H24 3.4489 no . 1_655
H14 C65 3.4752 no . 2_555
H14 H65 2.5966 no . 2_555
H16 C11 3.1492 no . 2_556
H16 C12 3.0446 no . 2_556
H16 C40 3.1237 no . 2_556
H16 C41 3.3478 no . 2_556
H16 H12 2.7876 no . 2_556
H16 H22 2.6787 no . 2_556
H16 H40 2.6084 no . 2_556
H16 H41A 2.7255 no . 2_556
H17 C11 3.4496 no . 2_556
H17 C39 3.5388 no . 2_556
H17 C41 3.5014 no . 2_556
H17 C76 3.4824 no . 2_555
H17 H22 2.9973 no . 2_556
H17 H39 2.6643 no . 2_556
H17 H41A 2.6411 no . 2_556
H17 H76A 2.9395 no . 2_555
H17 H76B 3.3546 no . 2_555
H18 C42 3.4990 no . 2_656
H18 H38 3.4689 no . 2_556
H18 H42C 2.5596 no . 2_656
H18 H76A 3.1448 no . 2_555
H18 H76C 3.3709 no . 2_555
H19 C24 3.5466 no . 1_655
H19 C25 3.2025 no . 1_655
H19 C69 3.4603 no . 2_555
H19 C70 3.4408 no . 2_555
H19 C71 3.2535 no . 2_555
H19 C72 3.0454 no . 2_555
H19 C73 3.0292 no . 2_555
H19 C74 3.2254 no . 2_555
H19 H24 3.1879 no . 1_655
H19 H25 2.4898 no . 1_655
H19 H42C 3.4593 no . 2_656
H19 H64 3.0078 no . 2_555
H19 H72 3.4571 no . 2_555
H19 H73 3.4319 no . 2_555
H20 H24 3.3425 no . 1_655
H20 H25 3.1401 no . 1_655
H20 H64 3.1977 no . 2_555
H20 H65 3.4020 no . 2_555
H22 C15 3.5621 no . 2_556
H22 C16 2.7888 no . 2_556
H22 C17 2.9758 no . 2_556
H22 H12 2.8440 no . 2_556
H22 H16 2.6787 no . 2_556
H22 H17 2.9973 no . 2_556
H22 H22 3.5742 no . 2_556
H22 H78C 3.4534 no . .
H23 C17 3.3851 no . 2_556
H23 C18 3.3698 no . 2_556
H23 C19 3.5759 no . 2_556
H23 C24 3.4016 no . 2_456
H23 C42 3.3265 no . 1_455
H23 H12 2.8688 no . 2_556
H23 H23 3.5798 no . 2_456
H23 H24 2.6150 no . 2_456
H23 H40 3.2658 no . 2_556
H23 H42B 2.6925 no . 1_455
H23 H42C 3.0719 no . 1_455
H23 H78C 3.2876 no . .
H24 C19 3.2660 no . 1_455
H24 C20 3.3689 no . 1_455
H24 C23 3.3704 no . 2_456
H24 H12 3.4489 no . 1_455
H24 H19 3.1879 no . 1_455
H24 H20 3.3425 no . 1_455
H24 H23 2.6150 no . 2_456
H24 H24 3.4120 no . 2_456
H24 H40 3.3540 no . 2_556
H24 H42B 2.7416 no . 1_455
H24 H78C 3.3155 no . .
H25 C19 3.1622 no . 1_455
H25 C20 3.4973 no . 1_455
H25 C72 3.0848 no . 2_455
H25 C73 2.9293 no . 2_455
H25 H19 2.4898 no . 1_455
H25 H20 3.1401 no . 1_455
H25 H72 2.9191 no . 2_455
H25 H73 2.6303 no . 2_455
H25 H78C 3.4931 no . .
H26 C65 3.3821 no . 2_555
H26 C72 3.4690 no . 2_455
H26 C73 3.5225 no . 2_455
H26 H65 2.5261 no . 2_555
H26 H72 2.8171 no . 2_455
H26 H73 2.9233 no . 2_455
H27 O1 3.5790 no . .
H27 O2 2.6799 no . .
H27 C81 3.3968 no . .
H27 H81C 3.0699 no . .
H29 H36 3.5597 no . 2_566
H29 H79B 3.0633 no . 1_655
H29 H81C 3.4137 no . .
H30 C30 2.9377 no . 2_666
H30 C31 2.9656 no . 2_666
H30 C36 3.5819 no . 1_655
H30 C79 3.0326 no . 1_655
H30 H30 2.6895 no . 2_666
H30 H31 2.7336 no . 2_666
H30 H36 3.2316 no . 1_655
H30 H79A 2.5439 no . 1_655
H30 H79B 2.6705 no . 1_655
H30 H80B 3.3212 no . 1_655
H31 Br1 2.9014 no . 2_666
H31 C30 3.3193 no . 2_666
H31 C36 3.0282 no . 1_655
H31 C37 3.1454 no . 1_655
H31 H30 2.7336 no . 2_666
H31 H36 2.4452 no . 1_655
H31 H37 2.6868 no . 1_655
H31 H80B 3.2326 no . 2_566
H32 Br1 3.5367 no . 2_666
H32 C52 3.4330 no . 2_666
H32 C58 3.5775 no . 2_566
H32 H37 3.5275 no . 1_655
H32 H52 2.5195 no . 2_666
H32 H58 2.8247 no . 2_566
H32 H80B 2.7319 no . 2_566
H32 H81A 3.3829 no . 2_566
H32 H82B 3.2963 no . 2_566
H32 H82C 3.4052 no . 2_566
H33 H57 3.2295 no . 2_566
H33 H58 3.0063 no . 2_566
H33 H81A 2.8862 no . 2_566
H35 O2 3.0335 no . .
H35 H35 2.9169 no . 2_566
H35 H79A 2.9166 no . .
H35 H81A 3.5011 no . .
H35 H81A 2.9952 no . 2_566
H35 H81C 3.5348 no . 2_566
H36 C30 3.5853 no . 1_455
H36 C31 3.1874 no . 1_455
H36 C81 3.3512 no . 2_566
H36 H29 3.5597 no . 2_566
H36 H30 3.2316 no . 1_455
H36 H31 2.4452 no . 1_455
H36 H79A 3.1886 no . .
H36 H81A 3.1153 no . 2_566
H36 H81C 2.6999 no . 2_566
H37 C31 3.0807 no . 1_455
H37 C32 3.5464 no . 1_455
H37 C51 2.9839 no . 2_566
H37 C52 2.7553 no . 2_566
H37 C53 3.5029 no . 2_566
H37 H31 2.6868 no . 1_455
H37 H32 3.5275 no . 1_455
H37 H51 3.0428 no . 2_566
H37 H52 2.6394 no . 2_566
H38 C52 3.5441 no . 2_566
H38 C53 3.3808 no . 2_566
H38 H18 3.4689 no . 2_556
H38 H42A 3.5275 no . 1_455
H38 H53 3.5621 no . 2_566
H38 H76C 3.0975 no . 1_556
H38 H78B 3.4923 no . .
H39 C17 3.5635 no . 2_556
H39 H17 2.6643 no . 2_556
H39 H76B 3.5508 no . 1_556
H39 H78B 3.2508 no . .
H40 C16 3.4897 no . 2_556
H40 C21 3.5335 no . 2_556
H40 C22 3.2154 no . 2_556
H40 C23 2.9272 no . 2_556
H40 C24 2.9821 no . 2_556
H40 C25 3.3009 no . 2_556
H40 C26 3.5519 no . 2_556
H40 H16 2.6084 no . 2_556
H40 H23 3.2658 no . 2_556
H40 H24 3.3540 no . 2_556
H41A C16 3.0902 no . 2_556
H41A C17 3.0489 no . 2_556
H41A C76 3.3675 no . 1_556
H41A H16 2.7255 no . 2_556
H41A H17 2.6411 no . 2_556
H41A H72 3.4577 no . 1_656
H41A H76A 2.9381 no . 1_556
H41A H76B 2.9031 no . 1_556
H41A H77B 3.5856 no . 1_556
H41A H77C 3.5100 no . 1_556
H41B H53 3.0552 no . 2_666
H41B H71 3.5108 no . 1_656
H41B H76B 3.0073 no . 1_556
H41B H77B 3.2428 no . 1_556
H41C C71 3.0134 no . 1_656
H41C C72 3.1751 no . 1_656
H41C H53 3.4544 no . 2_666
H41C H71 2.4478 no . 1_656
H41C H72 2.7697 no . 1_656
H41C H77B 3.4342 no . 1_556
H41C H77C 3.4669 no . 1_556
H42A C78 3.4365 no . 1_655
H42A H38 3.5275 no . 1_655
H42A H78A 3.2414 no . 1_655
H42A H78B 2.9515 no . 1_655
H42A H78C 3.5858 no . 1_655
H42B C23 3.0336 no . 1_655
H42B C24 3.0552 no . 1_655
H42B C78 3.2599 no . 1_655
H42B H23 2.6925 no . 1_655
H42B H24 2.7416 no . 1_655
H42B H78A 3.0158 no . 1_655
H42B H78B 3.1844 no . 1_655
H42B H78C 3.0298 no . 1_655
H42C C18 3.0656 no . 2_656
H42C C19 3.5477 no . 2_656
H42C H18 2.5596 no . 2_656
H42C H19 3.4593 no . 2_656
H42C H23 3.0719 no . 1_655
H47 C60 3.4925 no . 2_565
H47 C61 3.4281 no . 2_565
H47 H55 2.7559 no . 2_565
H47 H60 3.4978 no . 2_565
H47 H61 3.4072 no . 2_565
H51 H37 3.0428 no . 2_566
H51 H82B 3.0260 no . 1_655
H52 C32 3.0736 no . 2_666
H52 C37 3.5508 no . 2_566
H52 C58 3.2381 no . 1_655
H52 C59 3.4457 no . 1_655
H52 H32 2.5195 no . 2_666
H52 H37 2.6394 no . 2_566
H52 H58 2.5388 no . 1_655
H52 H59 2.9718 no . 1_655
H52 H82B 3.3099 no . 1_655
H53 H38 3.5621 no . 2_566
H53 H41B 3.0552 no . 2_666
H53 H41C 3.4544 no . 2_666
H53 H58 3.4000 no . 1_655
H53 H59 3.0683 no . 1_655
H53 H71 3.1810 no . 2_565
H53 H77B 2.7671 no . 2_665
H54 C46 3.4905 no . 2_565
H54 C61 3.4733 no . 2_565
H54 C70 3.3427 no . 2_565
H54 H60 3.4815 no . 2_565
H54 H61 2.6211 no . 2_565
H54 H70 2.5312 no . 2_565
H54 H71 3.3086 no . 2_565
H54 H76C 2.8192 no . 2_565
H55 C46 3.1902 no . 2_565
H55 C47 3.0047 no . 2_565
H55 C61 3.5686 no . 2_565
H55 C75 3.2076 no . 2_565
H55 C76 3.5272 no . 2_565
H55 H47 2.7559 no . 2_565
H55 H55 3.4769 no . 2_565
H55 H61 2.8457 no . 2_565
H55 H75 2.6334 no . 2_565
H55 H76C 2.9298 no . 2_565
H57 H33 3.2295 no . 2_566
H57 H81A 3.4613 no . .
H57 H81B 3.4278 no . .
H58 C32 3.4404 no . 2_566
H58 C33 3.5372 no . 2_566
H58 C52 3.1517 no . 1_455
H58 C53 3.5988 no . 1_455
H58 H32 2.8247 no . 2_566
H58 H33 3.0063 no . 2_566
H58 H52 2.5388 no . 1_455
H58 H53 3.4000 no . 1_455
H58 H75 3.4184 no . 2_565
H58 H76B 3.2896 no . 2_565
H58 H77B 3.3846 no . 2_565
H58 H82B 3.1083 no . .
H59 C51 3.4644 no . 1_455
H59 C52 2.8596 no . 1_455
H59 C53 2.9216 no . 1_455
H59 C54 3.5658 no . 1_455
H59 C77 3.5867 no . 2_565
H59 H52 2.9718 no . 1_455
H59 H53 3.0683 no . 1_455
H59 H60 2.8564 no . 2_465
H59 H75 3.3542 no . 2_565
H59 H77A 3.4468 no . 2_565
H59 H77B 3.0083 no . 2_565
H59 H82B 3.2769 no . .
H60 C54 3.5532 no . 2_565
H60 C59 3.4599 no . 2_465
H60 C60 3.5088 no . 2_465
H60 H47 3.4978 no . 2_565
H60 H54 3.4815 no . 2_565
H60 H59 2.8564 no . 2_465
H60 H60 2.9402 no . 2_465
H60 H75 3.4859 no . 2_565
H60 H77A 2.9773 no . 1_455
H60 H83A 3.3588 no . .
H60 H83B 3.4879 no . .
H61 C54 3.0372 no . 2_565
H61 C55 3.1437 no . 2_565
H61 H47 3.4072 no . 2_565
H61 H54 2.6211 no . 2_565
H61 H55 2.8457 no . 2_565
H61 H83A 3.4222 no . .
H62 O4 3.1012 no . .
H62 H67 3.5918 no . 2_555
H62 H85C 3.2613 no . .
H64 C18 3.4270 no . 2_555
H64 C19 2.8874 no . 2_555
H64 C20 2.9963 no . 2_555
H64 H19 3.0078 no . 2_555
H64 H20 3.1977 no . 2_555
H65 C14 3.3128 no . 2_555
H65 C15 3.3518 no . 2_555
H65 C20 3.4118 no . 2_555
H65 C26 3.3607 no . 2_555
H65 H14 2.5966 no . 2_555
H65 H20 3.4020 no . 2_555
H65 H26 2.5261 no . 2_555
H65 H72 3.4961 no . 1_655
H66 C4 3.2118 no . 2_555
H66 C5 2.8857 no . 2_555
H66 C6 3.1203 no . 2_555
H66 H4 3.5960 no . 2_555
H66 H5 3.0850 no . 2_555
H66 H6 3.4503 no . 2_555
H66 H73 3.3852 no . 1_655
H66 H85A 2.9229 no . 1_655
H66 H85B 3.5823 no . 2_555
H66 H85C 3.1071 no . 2_555
H67 C68 3.3600 no . 2_555
H67 C85 3.3525 no . 1_655
H67 C85 3.5828 no . 2_555
H67 H62 3.5918 no . 2_555
H67 H68 3.0623 no . 2_555
H67 H74 3.3303 no . 2_555
H67 H85A 2.8424 no . 1_655
H67 H85B 2.9584 no . 1_655
H67 H85C 2.6091 no . 2_555
H68 C67 3.2891 no . 2_555
H68 H67 3.0623 no . 2_555
H70 C54 3.4727 no . 2_565
H70 H54 2.5312 no . 2_565
H70 H83A 2.9245 no . .
H71 C41 3.3136 no . 1_454
H71 C77 3.0592 no . 1_455
H71 H41B 3.5108 no . 1_454
H71 H41C 2.4478 no . 1_454
H71 H53 3.1810 no . 2_565
H71 H54 3.3086 no . 2_565
H71 H77A 3.3176 no . 1_455
H71 H77B 2.8272 no . 1_455
H71 H77C 2.5742 no . 1_455
H71 H83A 3.2827 no . .
H72 C25 3.2344 no . 2_455
H72 C26 3.1856 no . 2_455
H72 C41 3.5340 no . 1_454
H72 H19 3.4571 no . 2_555
H72 H25 2.9191 no . 2_455
H72 H26 2.8171 no . 2_455
H72 H41A 3.4577 no . 1_454
H72 H41C 2.7697 no . 1_454
H72 H65 3.4961 no . 1_455
H72 H77C 3.3465 no . 1_455
H73 Br2 3.3687 no . 2_555
H73 C25 3.3393 no . 2_455
H73 C26 3.4846 no . 2_455
H73 H19 3.4319 no . 2_555
H73 H25 2.6303 no . 2_455
H73 H26 2.9233 no . 2_455
H73 H66 3.3852 no . 1_455
H73 H85A 3.0930 no . .
H74 Br2 3.0378 no . 2_555
H74 C85 3.4559 no . .
H74 H67 3.3303 no . 2_555
H74 H85A 3.3496 no . .
H74 H85C 2.9379 no . .
H75 C55 3.3502 no . 2_565
H75 C56 3.2687 no . 2_565
H75 C57 3.1351 no . 2_565
H75 C58 2.9487 no . 2_565
H75 C59 2.8964 no . 2_565
H75 C60 3.0009 no . 2_565
H75 C61 3.1935 no . 2_565
H75 H55 2.6334 no . 2_565
H75 H58 3.4184 no . 2_565
H75 H59 3.3542 no . 2_565
H75 H60 3.4859 no . 2_565
H76A C17 3.1443 no . 2_555
H76A C18 3.2527 no . 2_555
H76A H17 2.9395 no . 2_555
H76A H18 3.1448 no . 2_555
H76A H41A 2.9381 no . 1_554
H76B C41 3.3846 no . 1_554
H76B C58 3.4404 no . 2_565
H76B H17 3.3546 no . 2_555
H76B H39 3.5508 no . 1_554
H76B H41A 2.9031 no . 1_554
H76B H41B 3.0073 no . 1_554
H76B H58 3.2896 no . 2_565
H76C C54 2.9755 no . 2_565
H76C C55 3.0497 no . 2_565
H76C H18 3.3709 no . 2_555
H76C H38 3.0975 no . 1_554
H76C H54 2.8192 no . 2_565
H76C H55 2.9298 no . 2_565
H77A C83 3.1810 no . 1_655
H77A H59 3.4468 no . 2_565
H77A H60 2.9773 no . 1_655
H77A H71 3.3176 no . 1_655
H77A H83A 2.8488 no . 1_655
H77A H83B 2.6239 no . 1_655
H77B C53 3.4451 no . 2_665
H77B C58 3.4407 no . 2_565
H77B C59 3.2158 no . 2_565
H77B H41A 3.5856 no . 1_554
H77B H41B 3.2428 no . 1_554
H77B H41C 3.4342 no . 1_554
H77B H53 2.7671 no . 2_665
H77B H58 3.3846 no . 2_565
H77B H59 3.0083 no . 2_565
H77B H71 2.8272 no . 1_655
H77C C71 3.1698 no . 1_655
H77C C72 3.5755 no . 1_655
H77C H41A 3.5100 no . 1_554
H77C H41C 3.4669 no . 1_554
H77C H71 2.5742 no . 1_655
H77C H72 3.3465 no . 1_655
H77C H83A 3.3396 no . 1_655
H77C H83B 3.4300 no . 1_655
H77C H84B 3.3066 no . 1_655
H78A C24 3.5969 no . .
H78A C42 3.5871 no . 1_455
H78A H42A 3.2414 no . 1_455
H78A H42B 3.0158 no . 1_455
H78B C34 3.3453 no . .
H78B C37 3.5200 no . .
H78B C38 3.1418 no . .
H78B C39 3.0076 no . .
H78B C42 3.4829 no . 1_455
H78B H2 3.2952 no . .
H78B H38 3.4923 no . .
H78B H39 3.2508 no . .
H78B H42A 2.9515 no . 1_455
H78B H42B 3.1844 no . 1_455
H78C N2 3.4626 no . .
H78C C21 3.0565 no . .
H78C C22 2.9122 no . .
H78C C23 2.7935 no . .
H78C C24 2.8142 no . .
H78C C25 2.9400 no . .
H78C C26 3.0588 no . .
H78C H2 2.7926 no . .
H78C H4 3.4262 no . .
H78C H22 3.4534 no . .
H78C H23 3.2876 no . .
H78C H24 3.3155 no . .
H78C H25 3.4931 no . .
H78C H42A 3.5858 no . 1_455
H78C H42B 3.0298 no . 1_455
H79A C30 3.2444 no . 1_455
H79A C34 3.2692 no . .
H79A C35 2.7738 no . .
H79A C36 2.9468 no . .
H79A C37 3.5508 no . .
H79A H2 3.4682 no . .
H79A H30 2.5439 no . 1_455
H79A H35 2.9166 no . .
H79A H36 3.1886 no . .
H79B Br1 3.2061 no . 1_455
H79B C29 3.4847 no . 1_455
H79B C30 3.2980 no . 1_455
H79B H29 3.0633 no . 1_455
H79B H30 2.6705 no . 1_455
H80A Br1 3.5115 no . 1_455
H80A C3 3.4881 no . .
H80A C4 2.8824 no . .
H80A C5 2.9621 no . .
H80A C82 3.4928 no . .
H80A H2 3.5127 no . .
H80A H4 2.9763 no . .
H80A H5 3.1121 no . .
H80A H82A 3.5227 no . .
H80A H82C 2.6597 no . .
H80B Br1 3.5405 no . 1_455
H80B C31 3.0920 no . 2_566
H80B C32 2.7872 no . 2_566
H80B C33 3.4005 no . 2_566
H80B H30 3.3212 no . 1_455
H80B H31 3.2326 no . 2_566
H80B H32 2.7319 no . 2_566
H80B H82C 3.3648 no . .
H81A C32 3.4130 no . 2_566
H81A C33 3.1372 no . 2_566
H81A C35 3.0803 no . 2_566
H81A C36 3.1472 no . 2_566
H81A H32 3.3829 no . 2_566
H81A H33 2.8862 no . 2_566
H81A H35 3.5011 no . .
H81A H35 2.9952 no . 2_566
H81A H36 3.1153 no . 2_566
H81A H57 3.4613 no . .
H81B N1 2.9569 no . .
H81B C3 3.1402 no . .
H81B C4 3.4887 no . .
H81B C6 3.3984 no . .
H81B C7 3.0218 no . .
H81B H57 3.4278 no . .
H81B H82C 2.8522 no . .
H81C Br1 3.4288 no . .
H81C N1 3.3036 no . .
H81C C1 3.5604 no . .
H81C C3 3.4011 no . .
H81C C36 3.1850 no . 2_566
H81C H27 3.0699 no . .
H81C H29 3.4137 no . .
H81C H35 3.5348 no . 2_566
H81C H36 2.6999 no . 2_566
H82A Br1 3.4619 no . 1_455
H82A S2 3.2326 no . 1_455
H82A C5 3.5732 no . .
H82A C6 3.4631 no . .
H82A H5 3.2450 no . .
H82A H6 3.0426 no . .
H82A H80A 3.5227 no . .
H82B C51 3.4901 no . 1_455
H82B C57 3.5724 no . .
H82B C58 3.0189 no . .
H82B C59 3.1279 no . .
H82B H32 3.2963 no . 2_566
H82B H51 3.0260 no . 1_455
H82B H52 3.3099 no . 1_455
H82B H58 3.1083 no . .
H82B H59 3.2769 no . .
H82C C5 3.3051 no . .
H82C C6 3.0209 no . .
H82C C80 3.4134 no . .
H82C H3 3.2048 no . .
H82C H5 3.3875 no . .
H82C H6 2.9079 no . .
H82C H32 3.4052 no . 2_566
H82C H80A 2.6597 no . .
H82C H80B 3.3648 no . .
H82C H81B 2.8522 no . .
H83A C60 3.3750 no . .
H83A C61 3.4254 no . .
H83A C70 2.9841 no . .
H83A C71 3.1980 no . .
H83A C77 3.5090 no . 1_455
H83A H3 2.9541 no . .
H83A H60 3.3588 no . .
H83A H61 3.4222 no . .
H83A H70 2.9245 no . .
H83A H71 3.2827 no . .
H83A H77A 2.8488 no . 1_455
H83A H77C 3.3396 no . 1_455
H83B C60 3.4834 no . .
H83B C77 3.4371 no . 1_455
H83B H60 3.4879 no . .
H83B H77A 2.6239 no . 1_455
H83B H77C 3.4300 no . 1_455
H84A Br2 3.5156 no . 1_455
H84A S2 3.0929 no . 1_455
H84A H5 3.5962 no . .
H84A H6 3.1350 no . .
H84B C72 3.5339 no . .
H84B H77C 3.3066 no . 1_455
H85A C66 3.0641 no . 1_455
H85A C67 3.0302 no . 1_455
H85A C73 3.0938 no . .
H85A C74 3.2379 no . .
H85A C85 3.3162 no . 2_455
H85A H66 2.9229 no . 1_455
H85A H67 2.8424 no . 1_455
H85A H73 3.0930 no . .
H85A H74 3.3496 no . .
H85A H85A 3.5365 no . 2_455
H85A H85B 3.0937 no . 2_455
H85A H85C 2.8188 no . 2_455
H85B Br2 3.1935 no . 1_455
H85B C5 3.5464 no . .
H85B C6 3.5396 no . .
H85B C67 3.4826 no . 1_455
H85B C85 3.2592 no . 2_455
H85B H5 2.9939 no . .
H85B H6 2.9854 no . .
H85B H66 3.5823 no . 2_555
H85B H67 2.9584 no . 1_455
H85B H85A 3.0937 no . 2_455
H85B H85B 3.4289 no . 2_455
H85B H85C 2.7516 no . 2_455
H85C C6 3.5356 no . .
H85C C67 3.3695 no . 2_555
H85C C74 3.1595 no . .
H85C C85 2.9995 no . 2_455
H85C H6 2.9721 no . .
H85C H62 3.2613 no . .
H85C H66 3.1071 no . 2_555
H85C H67 2.6091 no . 2_555
H85C H74 2.9379 no . .
H85C H85A 2.8188 no . 2_455
H85C H85B 2.7516 no . 2_455
H85C H85C 2.9168 no . 2_455

#==============================================================================
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 O1 . . . 2.889(6) 0.880 2.016 171.2 no
N3 H3 O3 . . . 3.015(6) 0.880 2.149 168.1 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 984346'
#######################################################################
#
#                 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_FeTHF_0213_2

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

_chemical_formula_sum            'C99 H109 Fe N3 O5.50 S2'
_chemical_formula_moiety         'C99 H109 Fe N3 O5.50 S2'
_chemical_formula_weight         1548.93
_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                   19.615(3)
_cell_length_b                   22.908(3)
_cell_length_c                   20.265(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.4180(12)
_cell_angle_gamma                90.0000
_cell_volume                     8639(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20476
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304.00
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.946

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

_diffrn_ambient_temperature      123
_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 14.629
_diffrn_reflns_number            67790
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_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             19252
_reflns_number_gt                15719
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2151
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19252
_refine_ls_number_parameters     1057
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1220P)²+8.1277P] 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         1.010
_refine_diff_density_min         -0.960
_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)
;

#==============================================================================
# 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 0.018479(18) 0.404298(15) 0.099982(17) 0.02681(11) Uani 1.0 4 d . . .
S1 S -0.08204(3) 0.45009(3) 0.11783(3) 0.02993(15) Uani 1.0 4 d . . .
S2 S 0.13836(3) 0.40623(3) 0.09842(3) 0.03251(16) Uani 1.0 4 d . . .
O1 O -0.00015(11) 0.31575(8) 0.10205(10) 0.0401(5) Uani 1.0 4 d . . .
O2 O -0.03111(10) 0.40564(9) -0.01055(9) 0.0361(5) Uani 1.0 4 d . . .
O3 O 0.0412(5) 0.2288(3) 0.3765(7) 0.334(9) Uani 1.0 4 d . . .
O4 O 0.2728(3) 0.4877(3) 0.5053(3) 0.1355(18) Uani 1.0 4 d . . .
O5 O 0.44988(18) 0.69161(14) 0.56542(16) 0.0768(8) Uani 1.0 4 d . . .
O6 O 0.0512(3) 0.45883(17) 0.46520(19) 0.0380(9) Uani 0.5000 4 d . . .
N1 N 0.06908(10) 0.43194(8) 0.20611(10) 0.0239(4) Uani 1.0 4 d . . .
N2 N -0.08771(10) 0.47059(8) 0.24766(10) 0.0255(4) Uani 1.0 4 d . . .
N3 N 0.24867(11) 0.39533(9) 0.21958(11) 0.0290(5) Uani 1.0 4 d . . .
C1 C -0.04978(12) 0.45877(10) 0.20791(12) 0.0242(5) Uani 1.0 4 d . . .
C2 C 0.18234(13) 0.40764(10) 0.18865(13) 0.0266(5) Uani 1.0 4 d . . .
C3 C 0.02946(12) 0.45314(10) 0.24400(12) 0.0245(5) Uani 1.0 4 d . . .
C4 C 0.06044(14) 0.47024(12) 0.31273(13) 0.0317(6) Uani 1.0 4 d . . .
C5 C 0.13417(14) 0.46435(13) 0.34287(13) 0.0366(6) Uani 1.0 4 d . . .
C6 C 0.17508(14) 0.44281(12) 0.30373(13) 0.0324(6) Uani 1.0 4 d . . .
C7 C 0.14077(12) 0.42744(10) 0.23469(12) 0.0262(5) Uani 1.0 4 d . . .
C8 C -0.16287(12) 0.47797(11) 0.21907(12) 0.0267(5) Uani 1.0 4 d . . .
C9 C -0.20919(14) 0.43150(12) 0.21970(13) 0.0324(6) Uani 1.0 4 d . . .
C10 C -0.28288(15) 0.44220(14) 0.19998(17) 0.0448(7) Uani 1.0 4 d . . .
C11 C -0.31169(16) 0.49737(16) 0.18044(18) 0.0497(8) Uani 1.0 4 d . . .
C12 C -0.26496(15) 0.54172(14) 0.17711(15) 0.0410(7) Uani 1.0 4 d . . .
C13 C -0.19130(13) 0.53323(11) 0.19577(12) 0.0296(5) Uani 1.0 4 d . . .
C14 C -0.14004(13) 0.58248(11) 0.19449(13) 0.0292(5) Uani 1.0 4 d . . .
C15 C -0.10173(14) 0.60668(11) 0.26679(14) 0.0325(6) Uani 1.0 4 d . . .
C16 C -0.04113(18) 0.64082(15) 0.27728(19) 0.0515(8) Uani 1.0 4 d . . .
C17 C -0.00482(19) 0.66359(18) 0.3426(3) 0.0674(12) Uani 1.0 4 d . . .
C18 C -0.0285(2) 0.65230(16) 0.39816(19) 0.0592(10) Uani 1.0 4 d . . .
C19 C -0.0878(2) 0.61862(14) 0.38888(15) 0.0511(9) Uani 1.0 4 d . . .
C20 C -0.12479(17) 0.59566(12) 0.32357(14) 0.0399(7) Uani 1.0 4 d . . .
C21 C -0.17616(14) 0.62964(11) 0.14241(13) 0.0319(6) Uani 1.0 4 d . . .
C22 C -0.20243(18) 0.68053(13) 0.16186(14) 0.0432(7) Uani 1.0 4 d . . .
C23 C -0.2375(2) 0.72187(14) 0.11236(16) 0.0510(9) Uani 1.0 4 d . . .
C24 C -0.24769(18) 0.71171(14) 0.04293(15) 0.0448(7) Uani 1.0 4 d . . .
C25 C -0.22223(16) 0.66080(13) 0.02242(14) 0.0389(6) Uani 1.0 4 d . . .
C26 C -0.18660(14) 0.62028(12) 0.07201(13) 0.0331(6) Uani 1.0 4 d . . .
C27 C -0.17752(14) 0.37233(12) 0.24619(14) 0.0334(6) Uani 1.0 4 d . . .
C28 C -0.16928(14) 0.36248(12) 0.32256(14) 0.0349(6) Uani 1.0 4 d . . .
C29 C -0.20658(16) 0.39374(13) 0.35838(16) 0.0412(7) Uani 1.0 4 d . . .
C30 C -0.19667(17) 0.38343(15) 0.42845(16) 0.0456(7) Uani 1.0 4 d . . .
C31 C -0.14877(17) 0.34151(14) 0.46370(15) 0.0458(8) Uani 1.0 4 d . . .
C32 C -0.11160(18) 0.30981(15) 0.42898(16) 0.0485(8) Uani 1.0 4 d . . .
C33 C -0.12172(16) 0.31998(13) 0.35942(16) 0.0432(7) Uani 1.0 4 d . . .
C34 C -0.21801(16) 0.32356(12) 0.19844(14) 0.0391(6) Uani 1.0 4 d . . .
C35 C -0.2034(2) 0.31259(16) 0.13747(18) 0.0543(9) Uani 1.0 4 d . . .
C36 C -0.2398(3) 0.2689(2) 0.0920(2) 0.0732(13) Uani 1.0 4 d . . .
C37 C -0.2918(3) 0.23642(17) 0.10739(19) 0.0672(11) Uani 1.0 4 d . . .
C38 C -0.3094(2) 0.24857(15) 0.16678(17) 0.0536(9) Uani 1.0 4 d . . .
C39 C -0.27251(17) 0.29183(14) 0.21235(16) 0.0452(7) Uani 1.0 4 d . . .
C40A C -0.3861(10) 0.5089(9) 0.1622(7) 0.106(10) Uani 0.491(10) 4 d . . .
C41A C -0.4051(5) 0.5598(7) 0.2130(8) 0.125(7) Uani 0.491(10) 4 d . . .
C41B C -0.4223(5) 0.4902(6) 0.2084(6) 0.084(4) Uani 0.509(10) 4 d . . .
C43A C -0.4294(7) 0.5244(8) 0.0945(7) 0.094(5) Uani 0.491(10) 4 d . . .
C43B C -0.4300(6) 0.4896(6) 0.0865(7) 0.081(5) Uani 0.509(10) 4 d . . .
C44 C 0.29440(13) 0.37851(11) 0.18121(12) 0.0290(5) Uani 1.0 4 d . . .
C45 C 0.33079(13) 0.42085(11) 0.15529(14) 0.0317(6) Uani 1.0 4 d . . .
C46 C 0.37948(15) 0.40294(12) 0.12244(15) 0.0355(6) Uani 1.0 4 d . . .
C47 C 0.39342(15) 0.34429(12) 0.11464(15) 0.0364(6) Uani 1.0 4 d . . .
C48 C 0.35694(14) 0.30319(12) 0.14116(14) 0.0342(6) Uani 1.0 4 d . . .
C49 C 0.30711(13) 0.31900(11) 0.17399(13) 0.0300(5) Uani 1.0 4 d . . .
C50 C 0.31606(14) 0.48529(11) 0.16490(14) 0.0333(6) Uani 1.0 4 d . . .
C51 C 0.32501(14) 0.52338(12) 0.10607(15) 0.0354(6) Uani 1.0 4 d . . .
C52 C 0.27523(16) 0.51843(14) 0.03999(16) 0.0431(7) Uani 1.0 4 d . . .
C53 C 0.28012(19) 0.55201(17) -0.01501(18) 0.0555(9) Uani 1.0 4 d . . .
C54 C 0.3360(2) 0.59131(18) -0.0045(2) 0.0630(11) Uani 1.0 4 d . . .
C55 C 0.3856(2) 0.59655(18) 0.0600(2) 0.0629(11) Uani 1.0 4 d . . .
C56 C 0.38069(16) 0.56310(15) 0.11573(17) 0.0477(8) Uani 1.0 4 d . . .
C57 C 0.35857(16) 0.50772(12) 0.23643(15) 0.0379(6) Uani 1.0 4 d . . .
C58 C 0.3322(2) 0.55449(16) 0.2641(3) 0.0608(10) Uani 1.0 4 d . . .
C59 C 0.3706(3) 0.5786(2) 0.3275(3) 0.0730(13) Uani 1.0 4 d . . .
C60 C 0.4355(3) 0.55530(18) 0.3651(2) 0.0752(13) Uani 1.0 4 d . . .
C61 C 0.4631(3) 0.50873(19) 0.3389(3) 0.0854(16) Uani 1.0 4 d . . .
C62 C 0.4243(3) 0.48490(16) 0.27487(19) 0.0654(11) Uani 1.0 4 d . . .
C63 C 0.26457(14) 0.27323(12) 0.19985(13) 0.0328(6) Uani 1.0 4 d . . .
C64 C 0.28662(16) 0.26760(13) 0.27889(14) 0.0380(6) Uani 1.0 4 d . . .
C65 C 0.34725(18) 0.29356(15) 0.32324(16) 0.0467(7) Uani 1.0 4 d . . .
C66 C 0.3670(2) 0.28468(19) 0.39498(17) 0.0608(10) Uani 1.0 4 d . . .
C67 C 0.3261(3) 0.2504(3) 0.42240(19) 0.0731(12) Uani 1.0 4 d . . .
C68 C 0.2641(3) 0.2246(3) 0.3793(2) 0.0761(13) Uani 1.0 4 d . . .
C69 C 0.2451(2) 0.23316(19) 0.30807(18) 0.0598(10) Uani 1.0 4 d . . .
C70 C 0.26596(15) 0.21419(11) 0.16577(13) 0.0330(6) Uani 1.0 4 d . . .
C71 C 0.31545(17) 0.17105(13) 0.19800(15) 0.0428(7) Uani 1.0 4 d . . .
C72 C 0.3183(2) 0.11904(13) 0.16426(17) 0.0495(8) Uani 1.0 4 d . . .
C73 C 0.2727(2) 0.10909(14) 0.09809(18) 0.0515(8) Uani 1.0 4 d . . .
C74 C 0.22317(18) 0.15179(14) 0.06528(16) 0.0470(7) Uani 1.0 4 d . . .
C75 C 0.21997(16) 0.20365(13) 0.09904(14) 0.0382(6) Uani 1.0 4 d . . .
C76 C 0.44576(18) 0.32394(14) 0.07715(18) 0.0488(8) Uani 1.0 4 d . . .
C77 C 0.4344(3) 0.35554(17) 0.0086(3) 0.0641(11) Uani 1.0 4 d . . .
C78 C 0.5227(2) 0.3283(3) 0.1253(3) 0.0803(14) Uani 1.0 4 d . . .
C80A C 0.0415(7) 0.2275(4) 0.1581(5) 0.064(3) Uani 0.491(10) 4 d . . .
C80B C -0.0132(9) 0.2240(4) 0.1460(6) 0.077(4) Uani 0.509(10) 4 d . . .
C82 C 0.0166(2) 0.27522(13) 0.05344(17) 0.0482(8) Uani 1.0 4 d . . .
C83 C 0.00635(17) 0.40653(15) -0.06155(15) 0.0442(7) Uani 1.0 4 d . . .
C84 C -0.0511(3) 0.3990(3) -0.12963(18) 0.0921(19) Uani 1.0 4 d . . .
C85 C -0.1170(3) 0.4150(3) -0.12135(18) 0.0859(16) Uani 1.0 4 d . . .
C86 C -0.10674(18) 0.4144(3) -0.04523(17) 0.0634(11) Uani 1.0 4 d . . .
C87 C 0.0687(5) 0.3154(3) 0.3472(3) 0.118(3) Uani 1.0 4 d . . .
C88 C 0.1012(4) 0.3147(3) 0.4237(3) 0.115(3) Uani 1.0 4 d . . .
C89 C 0.0801(4) 0.2540(3) 0.4398(4) 0.109(2) Uani 1.0 4 d . . .
C90 C 0.0283(4) 0.2650(4) 0.3227(4) 0.111(3) Uani 1.0 4 d . . .
C91 C 0.3375(4) 0.4777(4) 0.4880(5) 0.133(3) Uani 1.0 4 d . . .
C92 C 0.3529(8) 0.4195(5) 0.4989(9) 0.238(8) Uani 1.0 4 d . . .
C93 C 0.3200(11) 0.4004(6) 0.5473(14) 0.367(16) Uani 1.0 4 d . . .
C94 C 0.2692(7) 0.4448(6) 0.5512(7) 0.242(7) Uani 1.0 4 d . . .
C95 C 0.4551(3) 0.6363(2) 0.5979(3) 0.0835(14) Uani 1.0 4 d . . .
C96 C 0.4249(4) 0.6448(3) 0.6556(4) 0.118(3) Uani 1.0 4 d . . .
C97 C 0.4439(5) 0.7045(4) 0.6779(4) 0.124(3) Uani 1.0 4 d . . .
C98 C 0.4462(3) 0.7349(2) 0.6147(3) 0.0833(14) Uani 1.0 4 d . . .
C99 C -0.02785(19) 0.46526(17) 0.45336(17) 0.0529(8) Uani 1.0 4 d . . .
C101 C -0.0587(4) 0.48843(18) 0.5077(3) 0.108(3) Uani 1.0 4 d . . .
H4 H 0.0317 0.4857 0.3386 0.0381 Uiso 1.0 4 calc R . .
H5 H 0.1565 0.4750 0.3901 0.0440 Uiso 1.0 4 calc R . .
H6 H 0.2256 0.4386 0.3236 0.0389 Uiso 1.0 4 calc R . .
H10 H -0.3145 0.4107 0.1999 0.0538 Uiso 1.0 4 calc R . .
H12 H -0.2840 0.5792 0.1615 0.0492 Uiso 1.0 4 calc R . .
H14 H -0.1019 0.5650 0.1775 0.0350 Uiso 1.0 4 calc R . .
H16 H -0.0240 0.6489 0.2393 0.0617 Uiso 1.0 4 calc R . .
H17 H 0.0366 0.6871 0.3487 0.0809 Uiso 1.0 4 calc R . .
H18 H -0.0036 0.6679 0.4427 0.0710 Uiso 1.0 4 calc R . .
H19 H -0.1043 0.6106 0.4273 0.0614 Uiso 1.0 4 calc R . .
H20 H -0.1662 0.5722 0.3180 0.0479 Uiso 1.0 4 calc R . .
H22 H -0.1965 0.6874 0.2096 0.0518 Uiso 1.0 4 calc R . .
H23 H -0.2544 0.7571 0.1265 0.0611 Uiso 1.0 4 calc R . .
H24 H -0.2722 0.7397 0.0091 0.0537 Uiso 1.0 4 calc R . .
H25 H -0.2292 0.6537 -0.0254 0.0466 Uiso 1.0 4 calc R . .
H26 H -0.1689 0.5855 0.0578 0.0398 Uiso 1.0 4 calc R . .
H27 H -0.1278 0.3722 0.2428 0.0401 Uiso 1.0 4 calc R . .
H29 H -0.2397 0.4229 0.3346 0.0495 Uiso 1.0 4 calc R . .
H30 H -0.2230 0.4054 0.4520 0.0547 Uiso 1.0 4 calc R . .
H31 H -0.1415 0.3346 0.5117 0.0550 Uiso 1.0 4 calc R . .
H32 H -0.0786 0.2806 0.4530 0.0582 Uiso 1.0 4 calc R . .
H33 H -0.0956 0.2975 0.3362 0.0518 Uiso 1.0 4 calc R . .
H35 H -0.1680 0.3351 0.1262 0.0652 Uiso 1.0 4 calc R . .
H36 H -0.2286 0.2616 0.0505 0.0879 Uiso 1.0 4 calc R . .
H37 H -0.3155 0.2058 0.0773 0.0807 Uiso 1.0 4 calc R . .
H38 H -0.3468 0.2274 0.1765 0.0644 Uiso 1.0 4 calc R . .
H39 H -0.2846 0.2998 0.2533 0.0542 Uiso 1.0 4 calc R . .
H40A H -0.4078 0.4721 0.1731 0.1276 Uiso 0.491(10) 4 calc R . .
H40B H -0.4008 0.5525 0.1663 0.1238 Uani 0.509(10) 4 calc R . .
H41A H -0.3855 0.5479 0.2617 0.1495 Uiso 0.491(10) 4 calc R . .
H41B H -0.4574 0.5642 0.2006 0.1495 Uiso 0.491(10) 4 calc R . .
H41C H -0.3837 0.5971 0.2063 0.1495 Uiso 0.491(10) 4 calc R . .
H41D H -0.4747 0.4935 0.1897 0.1007 Uiso 0.509(10) 4 calc R . .
H41E H -0.4048 0.5129 0.2516 0.1007 Uiso 0.509(10) 4 calc R . .
H41F H -0.4089 0.4491 0.2181 0.1007 Uiso 0.509(10) 4 calc R . .
H43A H -0.4784 0.5100 0.0865 0.1128 Uiso 0.491(10) 4 calc R . .
H43B H -0.4095 0.5071 0.0603 0.1128 Uiso 0.491(10) 4 calc R . .
H43C H -0.4304 0.5670 0.0898 0.1128 Uiso 0.491(10) 4 calc R . .
H43D H -0.4808 0.5008 0.0700 0.0977 Uiso 0.509(10) 4 calc R . .
H43E H -0.4258 0.4472 0.0829 0.0977 Uiso 0.509(10) 4 calc R . .
H43F H -0.4046 0.5089 0.0580 0.0977 Uiso 0.509(10) 4 calc R . .
H46 H 0.4040 0.4316 0.1047 0.0426 Uiso 1.0 4 calc R . .
H48 H 0.3663 0.2629 0.1368 0.0411 Uiso 1.0 4 calc R . .
H50 H 0.2642 0.4880 0.1618 0.0400 Uiso 1.0 4 calc R . .
H52 H 0.2369 0.4913 0.0325 0.0517 Uiso 1.0 4 calc R . .
H53 H 0.2453 0.5481 -0.0597 0.0666 Uiso 1.0 4 calc R . .
H54 H 0.3400 0.6145 -0.0420 0.0756 Uiso 1.0 4 calc R . .
H55 H 0.4240 0.6235 0.0670 0.0755 Uiso 1.0 4 calc R . .
H56 H 0.4155 0.5675 0.1603 0.0572 Uiso 1.0 4 calc R . .
H58 H 0.2866 0.5704 0.2390 0.0729 Uiso 1.0 4 calc R . .
H59 H 0.3519 0.6113 0.3450 0.0876 Uiso 1.0 4 calc R . .
H60 H 0.4614 0.5712 0.4092 0.0902 Uiso 1.0 4 calc R . .
H61 H 0.5086 0.4929 0.3644 0.1025 Uiso 1.0 4 calc R . .
H62 H 0.4434 0.4524 0.2573 0.0785 Uiso 1.0 4 calc R . .
H63 H 0.2134 0.2864 0.1841 0.0393 Uiso 1.0 4 calc R . .
H65 H 0.3760 0.3178 0.3047 0.0560 Uiso 1.0 4 calc R . .
H66 H 0.4092 0.3026 0.4248 0.0729 Uiso 1.0 4 calc R . .
H67 H 0.3400 0.2442 0.4712 0.0877 Uiso 1.0 4 calc R . .
H68 H 0.2349 0.2013 0.3983 0.0913 Uiso 1.0 4 calc R . .
H69 H 0.2029 0.2151 0.2785 0.0717 Uiso 1.0 4 calc R . .
H71 H 0.3475 0.1774 0.2436 0.0514 Uiso 1.0 4 calc R . .
H72 H 0.3521 0.0899 0.1870 0.0594 Uiso 1.0 4 calc R . .
H73 H 0.2750 0.0734 0.0750 0.0618 Uiso 1.0 4 calc R . .
H74 H 0.1915 0.1453 0.0196 0.0564 Uiso 1.0 4 calc R . .
H75 H 0.1858 0.2325 0.0763 0.0458 Uiso 1.0 4 calc R . .
H76 H 0.4358 0.2817 0.0660 0.0586 Uiso 1.0 4 calc R . .
H77A H 0.4417 0.3975 0.0173 0.0769 Uiso 1.0 4 calc R . .
H77B H 0.3854 0.3485 -0.0221 0.0769 Uiso 1.0 4 calc R . .
H77C H 0.4689 0.3410 -0.0135 0.0769 Uiso 1.0 4 calc R . .
H78A H 0.5345 0.3693 0.1374 0.0964 Uiso 1.0 4 calc R . .
H78B H 0.5554 0.3127 0.1017 0.0964 Uiso 1.0 4 calc R . .
H78C H 0.5278 0.3058 0.1676 0.0964 Uiso 1.0 4 calc R . .
H79A H -0.0445 0.2743 0.1658 0.0915 Uiso 0.491(10) 4 calc R . .
H79B H 0.0315 0.3043 0.2056 0.0915 Uiso 0.491(10) 4 calc R . .
H79C H -0.0291 0.3059 0.1898 0.0772 Uiso 0.509(10) 4 calc R . .
H79D H 0.0549 0.2925 0.2020 0.0772 Uiso 0.509(10) 4 calc R . .
H80A H 0.0303 0.1965 0.1871 0.0771 Uiso 0.491(10) 4 calc R . .
H80B H 0.0942 0.2331 0.1724 0.0771 Uiso 0.491(10) 4 calc R . .
H80C H 0.0089 0.1964 0.1845 0.0927 Uiso 0.509(10) 4 calc R . .
H80D H -0.0657 0.2175 0.1286 0.0927 Uiso 0.509(10) 4 calc R . .
H81A H -0.0386 0.1985 0.0688 0.0810 Uiso 0.491(10) 4 calc R . .
H81B H 0.0418 0.1843 0.0671 0.0810 Uiso 0.491(10) 4 calc R . .
H81C H -0.0050 0.1891 0.0534 0.0718 Uiso 0.509(10) 4 calc R . .
H81D H 0.0717 0.2067 0.1071 0.0718 Uiso 0.509(10) 4 calc R . .
H82A H 0.0655 0.2826 0.0512 0.0578 Uiso 1.0 4 calc R . .
H82B H -0.0182 0.2798 0.0062 0.0578 Uiso 1.0 4 calc R . .
H83A H 0.0417 0.3743 -0.0532 0.0530 Uiso 1.0 4 calc R . .
H83B H 0.0318 0.4441 -0.0600 0.0530 Uiso 1.0 4 calc R . .
H84A H -0.0410 0.4239 -0.1654 0.1105 Uiso 1.0 4 calc R . .
H84B H -0.0530 0.3578 -0.1449 0.1105 Uiso 1.0 4 calc R . .
H85A H -0.1550 0.3871 -0.1459 0.1030 Uiso 1.0 4 calc R . .
H85B H -0.1312 0.4545 -0.1407 0.1030 Uiso 1.0 4 calc R . .
H86A H -0.1227 0.4518 -0.0306 0.0761 Uiso 1.0 4 calc R . .
H86B H -0.1349 0.3823 -0.0337 0.0761 Uiso 1.0 4 calc R . .
H87A H 0.0374 0.3500 0.3333 0.1419 Uiso 1.0 4 calc R . .
H87B H 0.1073 0.3185 0.3255 0.1419 Uiso 1.0 4 calc R . .
H88A H 0.0803 0.3452 0.4461 0.1378 Uiso 1.0 4 calc R . .
H88B H 0.1540 0.3195 0.4381 0.1378 Uiso 1.0 4 calc R . .
H89A H 0.1235 0.2306 0.4628 0.1309 Uiso 1.0 4 calc R . .
H89B H 0.0503 0.2562 0.4711 0.1309 Uiso 1.0 4 calc R . .
H90A H -0.0235 0.2746 0.3046 0.1335 Uiso 1.0 4 calc R . .
H90B H 0.0429 0.2470 0.2848 0.1335 Uiso 1.0 4 calc R . .
H91A H 0.3302 0.4880 0.4388 0.1593 Uiso 1.0 4 calc R . .
H91B H 0.3773 0.5016 0.5180 0.1593 Uiso 1.0 4 calc R . .
H92A H 0.4055 0.4135 0.5173 0.2862 Uiso 1.0 4 calc R . .
H92B H 0.3339 0.3976 0.4548 0.2862 Uiso 1.0 4 calc R . .
H93A H 0.3564 0.3948 0.5935 0.4406 Uiso 1.0 4 calc R . .
H93B H 0.2950 0.3629 0.5322 0.4406 Uiso 1.0 4 calc R . .
H94A H 0.2201 0.4283 0.5384 0.2908 Uiso 1.0 4 calc R . .
H94B H 0.2818 0.4607 0.5990 0.2908 Uiso 1.0 4 calc R . .
H95A H 0.5059 0.6235 0.6160 0.1002 Uiso 1.0 4 calc R . .
H95B H 0.4272 0.6067 0.5647 0.1002 Uiso 1.0 4 calc R . .
H96A H 0.3721 0.6395 0.6393 0.1419 Uiso 1.0 4 calc R . .
H96B H 0.4465 0.6170 0.6940 0.1419 Uiso 1.0 4 calc R . .
H97A H 0.4912 0.7061 0.7146 0.1483 Uiso 1.0 4 calc R . .
H97B H 0.4073 0.7221 0.6960 0.1483 Uiso 1.0 4 calc R . .
H98A H 0.4027 0.7591 0.5956 0.1000 Uiso 1.0 4 calc R . .
H98B H 0.4889 0.7606 0.6256 0.1000 Uiso 1.0 4 calc R . .
C40B C -0.3953(8) 0.5091(5) 0.1659(7) 0.056(4) Uani 0.509(10) 4 d . . .
C79A C 0.0042(13) 0.2825(9) 0.1633(9) 0.076(7) Uani 0.491(10) 4 d . . .
C81A C 0.0116(12) 0.2128(10) 0.0818(10) 0.067(6) Uani 0.491(10) 4 d . . .
C79B C 0.0057(10) 0.2889(9) 0.1688(9) 0.064(5) Uani 0.509(10) 4 d . . .
C81B C 0.0208(10) 0.2189(9) 0.0875(11) 0.060(6) Uani 0.509(10) 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 2.3600(8) yes . .
Fe1 S2 2.3621(8) yes . .
Fe1 O1 2.0639(19) yes . .
Fe1 O2 2.1418(18) yes . .
Fe1 N1 2.1593(19) yes . .
S1 C1 1.744(3) yes . .
S2 C2 1.758(3) yes . .
O1 C82 1.465(5) yes . .
O1 C79A 1.436(19) yes . .
O1 C79B 1.458(19) yes . .
O2 C83 1.445(5) yes . .
O2 C86 1.441(4) yes . .
O3 C89 1.394(13) yes . .
O3 C90 1.330(13) yes . .
O4 C91 1.437(11) yes . .
O4 C94 1.371(15) yes . .
O5 C95 1.416(6) yes . .
O5 C98 1.424(7) yes . .
O6 C99 1.500(6) yes . .
O6 C101 1.316(6) yes . 3_566
N1 C3 1.344(4) yes . .
N1 C7 1.345(3) yes . .
N2 C1 1.286(4) yes . .
N2 C8 1.413(3) yes . .
N3 C2 1.284(3) yes . .
N3 C44 1.414(4) yes . .
C1 C3 1.500(3) yes . .
C2 C7 1.491(4) yes . .
C3 C4 1.388(4) yes . .
C4 C5 1.387(4) yes . .
C5 C6 1.385(5) yes . .
C6 C7 1.393(4) yes . .
C8 C9 1.402(4) yes . .
C8 C13 1.404(4) yes . .
C9 C10 1.394(4) yes . .
C9 C27 1.517(4) yes . .
C10 C11 1.390(5) yes . .
C11 C12 1.384(5) yes . .
C11 C40A 1.413(18) yes . .
C11 C40B 1.595(15) yes . .
C12 C13 1.387(4) yes . .
C13 C14 1.517(4) yes . .
C14 C15 1.524(4) yes . .
C14 C21 1.520(4) yes . .
C15 C16 1.382(5) yes . .
C15 C20 1.386(5) yes . .
C16 C17 1.391(6) yes . .
C17 C18 1.371(7) yes . .
C18 C19 1.359(6) yes . .
C19 C20 1.396(4) yes . .
C21 C22 1.381(5) yes . .
C21 C26 1.392(4) yes . .
C22 C23 1.393(4) yes . .
C23 C24 1.377(5) yes . .
C24 C25 1.383(5) yes . .
C25 C26 1.384(4) yes . .
C27 C28 1.521(4) yes . .
C27 C34 1.526(4) yes . .
C28 C29 1.382(5) yes . .
C28 C33 1.391(4) yes . .
C29 C30 1.391(5) yes . .
C30 C31 1.375(5) yes . .
C31 C32 1.370(6) yes . .
C32 C33 1.380(5) yes . .
C34 C35 1.377(6) yes . .
C34 C39 1.393(5) yes . .
C35 C36 1.394(6) yes . .
C36 C37 1.376(7) yes . .
C37 C38 1.381(6) yes . .
C38 C39 1.392(5) yes . .
C40A C41A 1.67(3) yes . .
C40A C43A 1.411(18) yes . .
C41B C40B 1.23(2) yes . .
C43B C40B 1.600(17) yes . .
C44 C45 1.401(4) yes . .
C44 C49 1.402(4) yes . .
C45 C46 1.388(5) yes . .
C45 C50 1.528(4) yes . .
C46 C47 1.390(4) yes . .
C47 C48 1.389(5) yes . .
C47 C76 1.530(6) yes . .
C48 C49 1.393(5) yes . .
C49 C63 1.532(4) yes . .
C50 C51 1.532(5) yes . .
C50 C57 1.515(4) yes . .
C51 C52 1.390(4) yes . .
C51 C56 1.387(5) yes . .
C52 C53 1.382(6) yes . .
C53 C54 1.382(6) yes . .
C54 C55 1.366(5) yes . .
C55 C56 1.393(6) yes . .
C57 C58 1.384(6) yes . .
C57 C62 1.382(5) yes . .
C58 C59 1.382(6) yes . .
C59 C60 1.368(7) yes . .
C60 C61 1.378(7) yes . .
C61 C62 1.392(6) yes . .
C63 C64 1.527(4) yes . .
C63 C70 1.523(4) yes . .
C64 C65 1.379(4) yes . .
C64 C69 1.392(6) yes . .
C65 C66 1.396(5) yes . .
C66 C67 1.361(7) yes . .
C67 C68 1.385(6) yes . .
C68 C69 1.386(6) yes . .
C70 C71 1.395(4) yes . .
C70 C75 1.389(4) yes . .
C71 C72 1.384(5) yes . .
C72 C73 1.376(5) yes . .
C73 C74 1.391(5) yes . .
C74 C75 1.382(5) yes . .
C76 C77 1.519(6) yes . .
C76 C78 1.519(5) yes . .
C80A C79A 1.48(3) yes . .
C80A C81A 1.51(2) yes . .
C80B C79B 1.57(2) yes . .
C80B C81B 1.54(3) yes . .
C82 C81A 1.56(3) yes . .
C82 C81B 1.45(2) yes . .
C83 C84 1.490(5) yes . .
C84 C85 1.403(7) yes . .
C85 C86 1.491(5) yes . .
C87 C88 1.479(8) yes . .
C87 C90 1.399(10) yes . .
C88 C89 1.514(10) yes . .
C91 C92 1.368(14) yes . .
C92 C93 1.40(4) yes . .
C93 C94 1.44(3) yes . .
C95 C96 1.481(11) yes . .
C96 C97 1.451(10) yes . .
C97 C98 1.473(10) yes . .
C99 C101 1.510(8) yes . .
C99 C101 1.945(8) yes . 3_566
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 . .
C40A H40A 1.000 no . .
C41A H41A 0.980 no . .
C41A H41B 0.980 no . .
C41A H41C 0.980 no . .
C41B H41D 0.980 no . .
C41B H41E 0.980 no . .
C41B H41F 0.980 no . .
C43A H43A 0.980 no . .
C43A H43B 0.980 no . .
C43A H43C 0.980 no . .
C43B H43D 0.980 no . .
C43B H43E 0.980 no . .
C43B H43F 0.980 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C50 H50 1.000 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 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 0.950 no . .
C63 H63 1.000 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 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 0.950 no . .
C76 H76 1.000 no . .
C77 H77A 0.980 no . .
C77 H77B 0.980 no . .
C77 H77C 0.980 no . .
C78 H78A 0.980 no . .
C78 H78B 0.980 no . .
C78 H78C 0.980 no . .
C80A H80A 0.990 no . .
C80A H80B 0.990 no . .
C80B H80C 0.990 no . .
C80B H80D 0.990 no . .
C82 H82A 0.990 no . .
C82 H82B 0.990 no . .
C83 H83A 0.990 no . .
C83 H83B 0.990 no . .
C84 H84A 0.990 no . .
C84 H84B 0.990 no . .
C85 H85A 0.990 no . .
C85 H85B 0.990 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88A 0.990 no . .
C88 H88B 0.990 no . .
C89 H89A 0.990 no . .
C89 H89B 0.990 no . .
C90 H90A 0.990 no . .
C90 H90B 0.990 no . .
C91 H91A 0.990 no . .
C91 H91B 0.990 no . .
C92 H92A 0.990 no . .
C92 H92B 0.990 no . .
C93 H93A 0.990 no . .
C93 H93B 0.990 no . .
C94 H94A 0.990 no . .
C94 H94B 0.990 no . .
C95 H95A 0.990 no . .
C95 H95B 0.990 no . .
C96 H96A 0.990 no . .
C96 H96B 0.990 no . .
C97 H97A 0.990 no . .
C97 H97B 0.990 no . .
C98 H98A 0.990 no . .
C98 H98B 0.990 no . .
H40B C40B 1.000 no . .
H79A C79A 0.990 no . .
H79B C79A 0.990 no . .
H79C C79B 0.990 no . .
H79D C79B 0.990 no . .
H81A C81A 0.990 no . .
H81B C81A 0.990 no . .
H81C C81B 0.990 no . .
H81D C81B 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 151.30(3) yes . . .
S1 Fe1 O1 105.78(7) yes . . .
S1 Fe1 O2 91.64(6) yes . . .
S1 Fe1 N1 81.97(6) yes . . .
S2 Fe1 O1 101.66(7) yes . . .
S2 Fe1 O2 96.36(6) yes . . .
S2 Fe1 N1 82.04(6) yes . . .
O1 Fe1 O2 90.60(8) yes . . .
O1 Fe1 N1 107.25(8) yes . . .
O2 Fe1 N1 162.05(8) yes . . .
Fe1 S1 C1 99.59(9) yes . . .
Fe1 S2 C2 98.62(10) yes . . .
Fe1 O1 C82 122.0(2) yes . . .
Fe1 O1 C79A 125.2(8) yes . . .
Fe1 O1 C79B 118.1(8) yes . . .
C82 O1 C79A 106.3(9) yes . . .
C82 O1 C79B 112.8(8) yes . . .
Fe1 O2 C83 125.63(15) yes . . .
Fe1 O2 C86 124.7(2) yes . . .
C83 O2 C86 109.1(3) yes . . .
C89 O3 C90 113.8(7) yes . . .
C91 O4 C94 106.8(8) yes . . .
C95 O5 C98 108.0(4) yes . . .
C99 O6 C101 87.1(5) yes . . 3_566
Fe1 N1 C3 120.54(14) yes . . .
Fe1 N1 C7 119.70(18) yes . . .
C3 N1 C7 119.8(2) yes . . .
C1 N2 C8 120.2(2) yes . . .
C2 N3 C44 120.8(3) yes . . .
S1 C1 N2 126.09(17) yes . . .
S1 C1 C3 118.6(2) yes . . .
N2 C1 C3 115.3(2) yes . . .
S2 C2 N3 126.3(3) yes . . .
S2 C2 C7 118.09(17) yes . . .
N3 C2 C7 115.6(3) yes . . .
N1 C3 C1 116.7(2) yes . . .
N1 C3 C4 121.8(2) yes . . .
C1 C3 C4 121.5(3) yes . . .
C3 C4 C5 118.6(3) yes . . .
C4 C5 C6 119.6(3) yes . . .
C5 C6 C7 118.8(3) yes . . .
N1 C7 C2 117.3(2) yes . . .
N1 C7 C6 121.4(3) yes . . .
C2 C7 C6 121.3(3) yes . . .
N2 C8 C9 120.0(3) yes . . .
N2 C8 C13 119.9(3) yes . . .
C9 C8 C13 119.9(3) yes . . .
C8 C9 C10 118.7(3) yes . . .
C8 C9 C27 119.2(3) yes . . .
C10 C9 C27 122.0(3) yes . . .
C9 C10 C11 122.2(3) yes . . .
C10 C11 C12 117.7(3) yes . . .
C10 C11 C40A 122.6(9) yes . . .
C10 C11 C40B 120.5(5) yes . . .
C12 C11 C40A 119.7(8) yes . . .
C12 C11 C40B 121.7(5) yes . . .
C11 C12 C13 122.2(3) yes . . .
C8 C13 C12 119.2(3) yes . . .
C8 C13 C14 118.8(3) yes . . .
C12 C13 C14 122.0(3) yes . . .
C13 C14 C15 112.5(3) yes . . .
C13 C14 C21 111.99(19) yes . . .
C15 C14 C21 112.9(2) yes . . .
C14 C15 C16 119.5(3) yes . . .
C14 C15 C20 122.7(3) yes . . .
C16 C15 C20 117.8(3) yes . . .
C15 C16 C17 121.0(4) yes . . .
C16 C17 C18 120.4(4) yes . . .
C17 C18 C19 119.4(4) yes . . .
C18 C19 C20 120.7(4) yes . . .
C15 C20 C19 120.7(3) yes . . .
C14 C21 C22 122.4(3) yes . . .
C14 C21 C26 119.2(3) yes . . .
C22 C21 C26 118.4(3) yes . . .
C21 C22 C23 120.8(3) yes . . .
C22 C23 C24 120.0(4) yes . . .
C23 C24 C25 120.0(3) yes . . .
C24 C25 C26 119.6(3) yes . . .
C21 C26 C25 121.2(3) yes . . .
C9 C27 C28 113.1(3) yes . . .
C9 C27 C34 110.9(2) yes . . .
C28 C27 C34 113.8(3) yes . . .
C27 C28 C29 123.6(3) yes . . .
C27 C28 C33 119.2(3) yes . . .
C29 C28 C33 117.2(3) yes . . .
C28 C29 C30 121.4(3) yes . . .
C29 C30 C31 120.1(4) yes . . .
C30 C31 C32 119.4(3) yes . . .
C31 C32 C33 120.5(3) yes . . .
C28 C33 C32 121.5(4) yes . . .
C27 C34 C35 119.2(3) yes . . .
C27 C34 C39 122.2(3) yes . . .
C35 C34 C39 118.5(3) yes . . .
C34 C35 C36 121.0(4) yes . . .
C35 C36 C37 120.0(5) yes . . .
C36 C37 C38 119.7(4) yes . . .
C37 C38 C39 120.0(4) yes . . .
C34 C39 C38 120.6(4) yes . . .
C11 C40A C41A 112.5(10) yes . . .
C11 C40A C43A 123.8(15) yes . . .
C41A C40A C43A 103.8(14) yes . . .
N3 C44 C45 120.3(3) yes . . .
N3 C44 C49 119.2(3) yes . . .
C45 C44 C49 120.4(3) yes . . .
C44 C45 C46 119.0(3) yes . . .
C44 C45 C50 118.8(3) yes . . .
C46 C45 C50 122.2(3) yes . . .
C45 C46 C47 122.0(3) yes . . .
C46 C47 C48 117.9(3) yes . . .
C46 C47 C76 122.5(3) yes . . .
C48 C47 C76 119.6(3) yes . . .
C47 C48 C49 122.2(3) yes . . .
C44 C49 C48 118.5(3) yes . . .
C44 C49 C63 119.7(3) yes . . .
C48 C49 C63 121.7(3) yes . . .
C45 C50 C51 112.2(3) yes . . .
C45 C50 C57 112.4(2) yes . . .
C51 C50 C57 112.8(3) yes . . .
C50 C51 C52 119.0(3) yes . . .
C50 C51 C56 122.9(3) yes . . .
C52 C51 C56 118.1(3) yes . . .
C51 C52 C53 121.6(3) yes . . .
C52 C53 C54 119.5(3) yes . . .
C53 C54 C55 119.6(4) yes . . .
C54 C55 C56 121.2(4) yes . . .
C51 C56 C55 119.9(3) yes . . .
C50 C57 C58 119.2(3) yes . . .
C50 C57 C62 123.0(3) yes . . .
C58 C57 C62 117.8(3) yes . . .
C57 C58 C59 121.5(4) yes . . .
C58 C59 C60 120.0(5) yes . . .
C59 C60 C61 119.8(4) yes . . .
C60 C61 C62 119.8(5) yes . . .
C57 C62 C61 121.0(4) yes . . .
C49 C63 C64 114.3(2) yes . . .
C49 C63 C70 111.3(3) yes . . .
C64 C63 C70 111.2(3) yes . . .
C63 C64 C65 123.2(3) yes . . .
C63 C64 C69 118.9(3) yes . . .
C65 C64 C69 117.8(3) yes . . .
C64 C65 C66 121.0(4) yes . . .
C65 C66 C67 120.3(4) yes . . .
C66 C67 C68 120.1(4) yes . . .
C67 C68 C69 119.3(5) yes . . .
C64 C69 C68 121.5(4) yes . . .
C63 C70 C71 121.8(3) yes . . .
C63 C70 C75 119.8(3) yes . . .
C71 C70 C75 118.3(3) yes . . .
C70 C71 C72 120.7(3) yes . . .
C71 C72 C73 120.6(3) yes . . .
C72 C73 C74 119.4(3) yes . . .
C73 C74 C75 120.1(3) yes . . .
C70 C75 C74 120.9(3) yes . . .
C47 C76 C77 112.4(3) yes . . .
C47 C76 C78 110.3(4) yes . . .
C77 C76 C78 112.6(4) yes . . .
C79A C80A C81A 102.8(12) yes . . .
C79B C80B C81B 100.4(13) yes . . .
O1 C82 C81A 106.2(9) yes . . .
O1 C82 C81B 103.5(10) yes . . .
O2 C83 C84 104.7(3) yes . . .
C83 C84 C85 108.3(4) yes . . .
C84 C85 C86 107.0(3) yes . . .
O2 C86 C85 106.7(4) yes . . .
C88 C87 C90 111.8(6) yes . . .
C87 C88 C89 100.3(6) yes . . .
O3 C89 C88 106.9(7) yes . . .
O3 C90 C87 106.5(6) yes . . .
O4 C91 C92 106.4(10) yes . . .
C91 C92 C93 106.8(14) yes . . .
C92 C93 C94 107.3(14) yes . . .
O4 C94 C93 106.5(15) yes . . .
O5 C95 C96 105.2(5) yes . . .
C95 C96 C97 104.0(7) yes . . .
C96 C97 C98 104.5(6) yes . . .
O5 C98 C97 107.7(5) yes . . .
O6 C99 C101 123.4(4) yes . . .
O6 C99 C101 42.5(3) yes . . 3_566
C101 C99 C101 90.7(4) yes . . 3_566
O6 C101 C99 127.6(6) yes 3_566 . .
O6 C101 C99 50.4(3) yes 3_566 . 3_566
C99 C101 C99 89.3(5) yes . . 3_566
C11 C40B C41B 117.3(10) yes . . .
C11 C40B C43B 103.0(10) yes . . .
C41B C40B C43B 117.9(11) yes . . .
O1 C79A C80A 106.6(15) yes . . .
C80A C81A C82 97.2(13) yes . . .
O1 C79B C80B 100.7(11) yes . . .
C80B C81B C82 109.0(14) yes . . .
C3 C4 H4 120.687 no . . .
C5 C4 H4 120.681 no . . .
C4 C5 H5 120.174 no . . .
C6 C5 H5 120.190 no . . .
C5 C6 H6 120.595 no . . .
C7 C6 H6 120.599 no . . .
C9 C10 H10 118.904 no . . .
C11 C10 H10 118.899 no . . .
C11 C12 H12 118.906 no . . .
C13 C12 H12 118.907 no . . .
C13 C14 H14 106.281 no . . .
C15 C14 H14 106.302 no . . .
C21 C14 H14 106.301 no . . .
C15 C16 H16 119.495 no . . .
C17 C16 H16 119.479 no . . .
C16 C17 H17 119.796 no . . .
C18 C17 H17 119.802 no . . .
C17 C18 H18 120.309 no . . .
C19 C18 H18 120.304 no . . .
C18 C19 H19 119.636 no . . .
C20 C19 H19 119.641 no . . .
C15 C20 H20 119.638 no . . .
C19 C20 H20 119.662 no . . .
C21 C22 H22 119.592 no . . .
C23 C22 H22 119.594 no . . .
C22 C23 H23 119.989 no . . .
C24 C23 H23 120.014 no . . .
C23 C24 H24 120.010 no . . .
C25 C24 H24 119.990 no . . .
C24 C25 H25 120.169 no . . .
C26 C25 H25 120.185 no . . .
C21 C26 H26 119.404 no . . .
C25 C26 H26 119.421 no . . .
C9 C27 H27 106.121 no . . .
C28 C27 H27 106.126 no . . .
C34 C27 H27 106.118 no . . .
C28 C29 H29 119.281 no . . .
C30 C29 H29 119.280 no . . .
C29 C30 H30 119.968 no . . .
C31 C30 H30 119.970 no . . .
C30 C31 H31 120.327 no . . .
C32 C31 H31 120.310 no . . .
C31 C32 H32 119.775 no . . .
C33 C32 H32 119.770 no . . .
C28 C33 H33 119.264 no . . .
C32 C33 H33 119.253 no . . .
C34 C35 H35 119.485 no . . .
C36 C35 H35 119.487 no . . .
C35 C36 H36 119.970 no . . .
C37 C36 H36 119.992 no . . .
C36 C37 H37 120.145 no . . .
C38 C37 H37 120.139 no . . .
C37 C38 H38 119.991 no . . .
C39 C38 H38 119.973 no . . .
C34 C39 H39 119.702 no . . .
C38 C39 H39 119.703 no . . .
C11 C40A H40A 105.066 no . . .
C41A C40A H40A 105.059 no . . .
C43A C40A H40A 105.072 no . . .
C40A C41A H41A 109.471 no . . .
C40A C41A H41B 109.463 no . . .
C40A C41A H41C 109.484 no . . .
H41A C41A H41B 109.474 no . . .
H41A C41A H41C 109.463 no . . .
H41B C41A H41C 109.473 no . . .
H41D C41B H41E 109.480 no . . .
H41D C41B H41F 109.467 no . . .
H41D C41B C40B 109.465 no . . .
H41E C41B H41F 109.478 no . . .
H41E C41B C40B 109.465 no . . .
H41F C41B C40B 109.472 no . . .
C40A C43A H43A 109.463 no . . .
C40A C43A H43B 109.474 no . . .
C40A C43A H43C 109.477 no . . .
H43A C43A H43B 109.457 no . . .
H43A C43A H43C 109.479 no . . .
H43B C43A H43C 109.477 no . . .
H43D C43B H43E 109.480 no . . .
H43D C43B H43F 109.459 no . . .
H43D C43B C40B 109.465 no . . .
H43E C43B H43F 109.472 no . . .
H43E C43B C40B 109.479 no . . .
H43F C43B C40B 109.472 no . . .
C45 C46 H46 118.985 no . . .
C47 C46 H46 118.990 no . . .
C47 C48 H48 118.879 no . . .
C49 C48 H48 118.883 no . . .
C45 C50 H50 106.294 no . . .
C51 C50 H50 106.284 no . . .
C57 C50 H50 106.272 no . . .
C51 C52 H52 119.172 no . . .
C53 C52 H52 119.184 no . . .
C52 C53 H53 120.248 no . . .
C54 C53 H53 120.259 no . . .
C53 C54 H54 120.197 no . . .
C55 C54 H54 120.192 no . . .
C54 C55 H55 119.415 no . . .
C56 C55 H55 119.407 no . . .
C51 C56 H56 120.029 no . . .
C55 C56 H56 120.028 no . . .
C57 C58 H58 119.278 no . . .
C59 C58 H58 119.251 no . . .
C58 C59 H59 119.993 no . . .
C60 C59 H59 119.996 no . . .
C59 C60 H60 120.087 no . . .
C61 C60 H60 120.097 no . . .
C60 C61 H61 120.074 no . . .
C62 C61 H61 120.083 no . . .
C57 C62 H62 119.501 no . . .
C61 C62 H62 119.484 no . . .
C49 C63 H63 106.499 no . . .
C64 C63 H63 106.500 no . . .
C70 C63 H63 106.503 no . . .
C64 C65 H65 119.512 no . . .
C66 C65 H65 119.535 no . . .
C65 C66 H66 119.878 no . . .
C67 C66 H66 119.862 no . . .
C66 C67 H67 119.925 no . . .
C68 C67 H67 119.945 no . . .
C67 C68 H68 120.339 no . . .
C69 C68 H68 120.347 no . . .
C64 C69 H69 119.250 no . . .
C68 C69 H69 119.273 no . . .
C70 C71 H71 119.667 no . . .
C72 C71 H71 119.682 no . . .
C71 C72 H72 119.707 no . . .
C73 C72 H72 119.711 no . . .
C72 C73 H73 120.314 no . . .
C74 C73 H73 120.318 no . . .
C73 C74 H74 119.948 no . . .
C75 C74 H74 119.923 no . . .
C70 C75 H75 119.542 no . . .
C74 C75 H75 119.520 no . . .
C47 C76 H76 107.035 no . . .
C77 C76 H76 107.044 no . . .
C78 C76 H76 107.043 no . . .
C76 C77 H77A 109.460 no . . .
C76 C77 H77B 109.475 no . . .
C76 C77 H77C 109.478 no . . .
H77A C77 H77B 109.465 no . . .
H77A C77 H77C 109.476 no . . .
H77B C77 H77C 109.474 no . . .
C76 C78 H78A 109.471 no . . .
C76 C78 H78B 109.473 no . . .
C76 C78 H78C 109.477 no . . .
H78A C78 H78B 109.470 no . . .
H78A C78 H78C 109.475 no . . .
H78B C78 H78C 109.460 no . . .
H80A C80A H80B 109.122 no . . .
H80A C80A C79A 111.196 no . . .
H80A C80A C81A 111.211 no . . .
H80B C80A C79A 111.193 no . . .
H80B C80A C81A 111.200 no . . .
H80C C80B H80D 109.470 no . . .
H80C C80B C79B 111.701 no . . .
H80C C80B C81B 111.700 no . . .
H80D C80B C79B 111.706 no . . .
H80D C80B C81B 111.690 no . . .
O1 C82 H82A 110.496 no . . .
O1 C82 H82B 110.483 no . . .
H82A C82 H82B 108.661 no . . .
H82A C82 C81A 110.485 no . . .
H82A C82 C81B 105.266 no . . .
H82B C82 C81A 110.469 no . . .
H82B C82 C81B 118.146 no . . .
O2 C83 H83A 110.807 no . . .
O2 C83 H83B 110.807 no . . .
C84 C83 H83A 110.819 no . . .
C84 C83 H83B 110.811 no . . .
H83A C83 H83B 108.876 no . . .
C83 C84 H84A 110.034 no . . .
C83 C84 H84B 110.025 no . . .
C85 C84 H84A 110.023 no . . .
C85 C84 H84B 110.020 no . . .
H84A C84 H84B 108.392 no . . .
C84 C85 H85A 110.314 no . . .
C84 C85 H85B 110.322 no . . .
C86 C85 H85A 110.297 no . . .
C86 C85 H85B 110.316 no . . .
H85A C85 H85B 108.558 no . . .
O2 C86 H86A 110.383 no . . .
O2 C86 H86B 110.386 no . . .
C85 C86 H86A 110.385 no . . .
C85 C86 H86B 110.402 no . . .
H86A C86 H86B 108.592 no . . .
C88 C87 H87A 109.255 no . . .
C88 C87 H87B 109.249 no . . .
C90 C87 H87A 109.257 no . . .
C90 C87 H87B 109.248 no . . .
H87A C87 H87B 107.930 no . . .
C87 C88 H88A 111.720 no . . .
C87 C88 H88B 111.718 no . . .
C89 C88 H88A 111.708 no . . .
C89 C88 H88B 111.714 no . . .
H88A C88 H88B 109.479 no . . .
O3 C89 H89A 110.334 no . . .
O3 C89 H89B 110.347 no . . .
C88 C89 H89A 110.347 no . . .
C88 C89 H89B 110.350 no . . .
H89A C89 H89B 108.565 no . . .
O3 C90 H90A 110.436 no . . .
O3 C90 H90B 110.443 no . . .
C87 C90 H90A 110.420 no . . .
C87 C90 H90B 110.436 no . . .
H90A C90 H90B 108.632 no . . .
O4 C91 H91A 110.435 no . . .
O4 C91 H91B 110.437 no . . .
C92 C91 H91A 110.439 no . . .
C92 C91 H91B 110.427 no . . .
H91A C91 H91B 108.652 no . . .
C91 C92 H92A 110.362 no . . .
C91 C92 H92B 110.354 no . . .
C93 C92 H92A 110.347 no . . .
C93 C92 H92B 110.348 no . . .
H92A C92 H92B 108.593 no . . .
C92 C93 H93A 110.252 no . . .
C92 C93 H93B 110.259 no . . .
C94 C93 H93A 110.266 no . . .
C94 C93 H93B 110.253 no . . .
H93A C93 H93B 108.536 no . . .
O4 C94 H94A 110.449 no . . .
O4 C94 H94B 110.447 no . . .
C93 C94 H94A 110.432 no . . .
C93 C94 H94B 110.434 no . . .
H94A C94 H94B 108.623 no . . .
O5 C95 H95A 110.714 no . . .
O5 C95 H95B 110.718 no . . .
C96 C95 H95A 110.706 no . . .
C96 C95 H95B 110.702 no . . .
H95A C95 H95B 108.801 no . . .
C95 C96 H96A 110.957 no . . .
C95 C96 H96B 110.950 no . . .
C97 C96 H96A 110.952 no . . .
C97 C96 H96B 110.957 no . . .
H96A C96 H96B 108.973 no . . .
C96 C97 H97A 110.854 no . . .
C96 C97 H97B 110.852 no . . .
C98 C97 H97A 110.856 no . . .
C98 C97 H97B 110.859 no . . .
H97A C97 H97B 108.896 no . . .
O5 C98 H98A 110.189 no . . .
O5 C98 H98B 110.181 no . . .
C97 C98 H98A 110.166 no . . .
C97 C98 H98B 110.179 no . . .
H98A C98 H98B 108.471 no . . .
C11 C40B H40B 105.894 no . . .
C41B C40B H40B 105.889 no . . .
C43B C40B H40B 105.887 no . . .
O1 C79A H79A 110.398 no . . .
O1 C79A H79B 110.396 no . . .
C80A C79A H79A 110.390 no . . .
C80A C79A H79B 110.387 no . . .
H79A C79A H79B 108.623 no . . .
C80A C81A H81A 112.328 no . . .
C80A C81A H81B 112.312 no . . .
C82 C81A H81A 112.338 no . . .
C82 C81A H81B 112.328 no . . .
H81A C81A H81B 109.893 no . . .
O1 C79B H79C 111.645 no . . .
O1 C79B H79D 111.635 no . . .
C80B C79B H79C 111.639 no . . .
C80B C79B H79D 111.636 no . . .
H79C C79B H79D 109.423 no . . .
C80B C81B H81C 109.889 no . . .
C80B C81B H81D 109.879 no . . .
C82 C81B H81C 109.873 no . . .
C82 C81B H81D 109.875 no . . .
H81C C81B H81D 108.280 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 S2 C2 72.87(6) no . . . .
S2 Fe1 S1 C1 -69.24(7) no . . . .
S1 Fe1 O1 C82 139.09(11) no . . . .
S1 Fe1 O1 C79A -73.09(15) no . . . .
S1 Fe1 O1 C79B -72.30(13) no . . . .
O1 Fe1 S1 C1 93.23(6) no . . . .
S1 Fe1 O2 C83 153.16(14) no . . . .
S1 Fe1 O2 C86 -17.31(15) no . . . .
O2 Fe1 S1 C1 -175.68(7) no . . . .
S1 Fe1 N1 C3 10.29(12) no . . . .
S1 Fe1 N1 C7 -170.27(13) no . . . .
N1 Fe1 S1 C1 -12.52(6) no . . . .
S2 Fe1 O1 C82 -49.40(13) no . . . .
S2 Fe1 O1 C79A 98.42(15) no . . . .
S2 Fe1 O1 C79B 99.21(13) no . . . .
O1 Fe1 S2 C2 -89.91(6) no . . . .
S2 Fe1 O2 C83 0.77(15) no . . . .
S2 Fe1 O2 C86 -169.70(14) no . . . .
O2 Fe1 S2 C2 178.15(6) no . . . .
S2 Fe1 N1 C3 166.38(14) no . . . .
S2 Fe1 N1 C7 -14.18(12) no . . . .
N1 Fe1 S2 C2 16.17(6) no . . . .
O1 Fe1 O2 C83 -101.03(16) no . . . .
O1 Fe1 O2 C86 88.49(16) no . . . .
O2 Fe1 O1 C82 47.22(13) no . . . .
O2 Fe1 O1 C79A -164.96(16) no . . . .
O2 Fe1 O1 C79B -164.17(14) no . . . .
O1 Fe1 N1 C3 -93.82(14) no . . . .
O1 Fe1 N1 C7 85.62(15) no . . . .
N1 Fe1 O1 C82 -134.59(12) no . . . .
N1 Fe1 O1 C79A 13.23(18) no . . . .
N1 Fe1 O1 C79B 14.02(16) no . . . .
Fe1 S1 C1 N2 -164.54(17) no . . . .
Fe1 S1 C1 C3 16.48(16) no . . . .
Fe1 S2 C2 N3 162.46(18) no . . . .
Fe1 S2 C2 C7 -20.51(16) no . . . .
Fe1 O1 C82 C81A 167.52(13) no . . . .
Fe1 O1 C82 C81B 159.93(14) no . . . .
Fe1 O1 C79A C80A -137.5(8) no . . . .
Fe1 O1 C79B C80B 179.3(5) no . . . .
C82 O1 C79A C80A 14.4(14) no . . . .
C79A O1 C82 C81A 14.5(10) no . . . .
C79A O1 C82 C81B 6.9(10) no . . . .
C82 O1 C79B C80B -29.3(12) no . . . .
C79B O1 C82 C81A 17.4(9) no . . . .
C79B O1 C82 C81B 9.8(9) no . . . .
Fe1 O2 C83 C84 172.48(13) no . . . .
Fe1 O2 C86 C85 177.24(16) no . . . .
C83 O2 C86 C85 5.4(4) no . . . .
C86 O2 C83 C84 -15.8(4) no . . . .
C89 O3 C90 C87 8.9(11) no . . . .
C90 O3 C89 C88 -5.5(11) no . . . .
C91 O4 C94 C93 -15.1(9) no . . . .
C94 O4 C91 C92 24.7(8) no . . . .
C95 O5 C98 C97 -4.2(5) no . . . .
C98 O5 C95 C96 22.8(5) no . . . .
C99 O6 C101 C99 49.0(6) no . . 3_566 3_566
C99 O6 C101 C99 0.00(14) no . . 3_566 .
C101 O6 C99 C101 -45.7(5) no 3_566 . . .
C101 O6 C99 C101 0.0(2) no 3_566 . . 3_566
Fe1 N1 C3 C1 -2.6(3) no . . . .
Fe1 N1 C3 C4 178.82(13) no . . . .
Fe1 N1 C7 C2 4.8(3) no . . . .
Fe1 N1 C7 C6 -177.63(13) no . . . .
C3 N1 C7 C2 -175.75(18) no . . . .
C3 N1 C7 C6 1.8(4) no . . . .
C7 N1 C3 C1 177.98(18) no . . . .
C7 N1 C3 C4 -0.6(4) no . . . .
C1 N2 C8 C9 97.6(3) no . . . .
C1 N2 C8 C13 -88.1(3) no . . . .
C8 N2 C1 S1 -0.2(4) no . . . .
C8 N2 C1 C3 178.81(18) no . . . .
C2 N3 C44 C45 87.2(3) no . . . .
C2 N3 C44 C49 -97.6(3) no . . . .
C44 N3 C2 S2 -0.1(4) no . . . .
C44 N3 C2 C7 -177.24(19) no . . . .
S1 C1 C3 N1 -11.1(3) no . . . .
S1 C1 C3 C4 167.56(15) no . . . .
N2 C1 C3 N1 169.86(19) no . . . .
N2 C1 C3 C4 -11.5(4) no . . . .
S2 C2 C7 N1 12.8(3) no . . . .
S2 C2 C7 C6 -164.77(15) no . . . .
N3 C2 C7 N1 -169.9(2) no . . . .
N3 C2 C7 C6 12.6(4) no . . . .
N1 C3 C4 C5 -0.9(4) no . . . .
C1 C3 C4 C5 -179.4(2) no . . . .
C3 C4 C5 C6 1.2(4) no . . . .
C4 C5 C6 C7 -0.1(4) no . . . .
C5 C6 C7 N1 -1.4(4) no . . . .
C5 C6 C7 C2 176.0(3) no . . . .
N2 C8 C9 C10 171.3(2) no . . . .
N2 C8 C9 C27 -4.7(4) no . . . .
N2 C8 C13 C12 -170.9(2) no . . . .
N2 C8 C13 C14 6.7(4) no . . . .
C9 C8 C13 C12 3.4(4) no . . . .
C9 C8 C13 C14 -179.0(2) no . . . .
C13 C8 C9 C10 -2.9(4) no . . . .
C13 C8 C9 C27 -179.0(2) no . . . .
C8 C9 C10 C11 -0.6(5) no . . . .
C8 C9 C27 C28 95.0(3) no . . . .
C8 C9 C27 C34 -135.8(3) no . . . .
C10 C9 C27 C28 -80.9(3) no . . . .
C10 C9 C27 C34 48.3(4) no . . . .
C27 C9 C10 C11 175.3(3) no . . . .
C9 C10 C11 C12 3.7(5) no . . . .
C9 C10 C11 C40A -178.2(3) no . . . .
C9 C10 C11 C40B -173.6(3) no . . . .
C10 C11 C12 C13 -3.2(5) no . . . .
C10 C11 C40A C41A 121.1(10) no . . . .
C10 C11 C40A C43A -112.9(14) no . . . .
C10 C11 C40B C41B 46.4(11) no . . . .
C10 C11 C40B C43B -84.8(8) no . . . .
C12 C11 C40A C41A -60.9(12) no . . . .
C12 C11 C40A C43A 65.2(16) no . . . .
C40A C11 C12 C13 178.6(8) no . . . .
C12 C11 C40B C41B -130.7(8) no . . . .
C12 C11 C40B C43B 98.0(7) no . . . .
C40B C11 C12 C13 174.0(7) no . . . .
C11 C12 C13 C8 -0.2(5) no . . . .
C11 C12 C13 C14 -177.8(3) no . . . .
C8 C13 C14 C15 -75.5(3) no . . . .
C8 C13 C14 C21 156.1(2) no . . . .
C12 C13 C14 C15 102.0(3) no . . . .
C12 C13 C14 C21 -26.4(4) no . . . .
C13 C14 C15 C16 163.9(2) no . . . .
C13 C14 C15 C20 -15.7(4) no . . . .
C13 C14 C21 C22 98.3(3) no . . . .
C13 C14 C21 C26 -78.4(3) no . . . .
C15 C14 C21 C22 -29.9(4) no . . . .
C15 C14 C21 C26 153.5(3) no . . . .
C21 C14 C15 C16 -68.2(3) no . . . .
C21 C14 C15 C20 112.2(3) no . . . .
C14 C15 C16 C17 -180.0(3) no . . . .
C14 C15 C20 C19 179.8(2) no . . . .
C16 C15 C20 C19 0.2(4) no . . . .
C20 C15 C16 C17 -0.4(5) no . . . .
C15 C16 C17 C18 0.3(6) no . . . .
C16 C17 C18 C19 0.0(6) no . . . .
C17 C18 C19 C20 -0.2(6) no . . . .
C18 C19 C20 C15 0.1(5) no . . . .
C14 C21 C22 C23 -177.7(3) no . . . .
C14 C21 C26 C25 177.0(3) no . . . .
C22 C21 C26 C25 0.1(4) no . . . .
C26 C21 C22 C23 -1.0(5) no . . . .
C21 C22 C23 C24 1.3(6) no . . . .
C22 C23 C24 C25 -0.8(6) no . . . .
C23 C24 C25 C26 0.0(5) no . . . .
C24 C25 C26 C21 0.3(5) no . . . .
C9 C27 C28 C29 19.9(4) no . . . .
C9 C27 C28 C33 -159.9(2) no . . . .
C9 C27 C34 C35 79.3(3) no . . . .
C9 C27 C34 C39 -96.8(3) no . . . .
C28 C27 C34 C35 -151.8(3) no . . . .
C28 C27 C34 C39 32.1(4) no . . . .
C34 C27 C28 C29 -107.8(3) no . . . .
C34 C27 C28 C33 72.4(3) no . . . .
C27 C28 C29 C30 -179.4(3) no . . . .
C27 C28 C33 C32 179.2(3) no . . . .
C29 C28 C33 C32 -0.6(4) no . . . .
C33 C28 C29 C30 0.4(4) no . . . .
C28 C29 C30 C31 0.2(5) no . . . .
C29 C30 C31 C32 -0.6(5) no . . . .
C30 C31 C32 C33 0.4(5) no . . . .
C31 C32 C33 C28 0.3(5) no . . . .
C27 C34 C35 C36 -179.2(3) no . . . .
C27 C34 C39 C38 178.5(3) no . . . .
C35 C34 C39 C38 2.3(5) no . . . .
C39 C34 C35 C36 -3.0(5) no . . . .
C34 C35 C36 C37 0.8(6) no . . . .
C35 C36 C37 C38 2.1(6) no . . . .
C36 C37 C38 C39 -2.8(6) no . . . .
C37 C38 C39 C34 0.5(5) no . . . .
N3 C44 C45 C46 175.13(17) no . . . .
N3 C44 C45 C50 -4.2(3) no . . . .
N3 C44 C49 C48 -174.64(17) no . . . .
N3 C44 C49 C63 7.4(3) no . . . .
C45 C44 C49 C48 0.5(3) no . . . .
C45 C44 C49 C63 -177.42(18) no . . . .
C49 C44 C45 C46 0.0(3) no . . . .
C49 C44 C45 C50 -179.33(18) no . . . .
C44 C45 C46 C47 -0.2(4) no . . . .
C44 C45 C50 C51 -149.8(2) no . . . .
C44 C45 C50 C57 81.8(3) no . . . .
C46 C45 C50 C51 30.9(3) no . . . .
C46 C45 C50 C57 -97.5(3) no . . . .
C50 C45 C46 C47 179.12(19) no . . . .
C45 C46 C47 C48 -0.2(4) no . . . .
C45 C46 C47 C76 178.6(2) no . . . .
C46 C47 C48 C49 0.8(4) no . . . .
C46 C47 C76 C77 -46.2(4) no . . . .
C46 C47 C76 C78 80.4(3) no . . . .
C48 C47 C76 C77 132.6(3) no . . . .
C48 C47 C76 C78 -100.8(3) no . . . .
C76 C47 C48 C49 -178.1(2) no . . . .
C47 C48 C49 C44 -0.9(4) no . . . .
C47 C48 C49 C63 177.0(2) no . . . .
C44 C49 C63 C64 -73.0(3) no . . . .
C44 C49 C63 C70 159.99(18) no . . . .
C48 C49 C63 C64 109.1(3) no . . . .
C48 C49 C63 C70 -17.9(3) no . . . .
C45 C50 C51 C52 69.7(3) no . . . .
C45 C50 C51 C56 -110.6(3) no . . . .
C45 C50 C57 C58 -153.7(3) no . . . .
C45 C50 C57 C62 28.6(4) no . . . .
C51 C50 C57 C58 78.2(4) no . . . .
C51 C50 C57 C62 -99.5(3) no . . . .
C57 C50 C51 C52 -162.2(3) no . . . .
C57 C50 C51 C56 17.5(4) no . . . .
C50 C51 C52 C53 179.4(3) no . . . .
C50 C51 C56 C55 -179.8(3) no . . . .
C52 C51 C56 C55 -0.1(5) no . . . .
C56 C51 C52 C53 -0.3(5) no . . . .
C51 C52 C53 C54 0.4(6) no . . . .
C52 C53 C54 C55 -0.2(6) no . . . .
C53 C54 C55 C56 -0.2(7) no . . . .
C54 C55 C56 C51 0.4(6) no . . . .
C50 C57 C58 C59 -176.6(3) no . . . .
C50 C57 C62 C61 176.8(3) no . . . .
C58 C57 C62 C61 -0.9(6) no . . . .
C62 C57 C58 C59 1.2(6) no . . . .
C57 C58 C59 C60 -1.5(7) no . . . .
C58 C59 C60 C61 1.5(8) no . . . .
C59 C60 C61 C62 -1.2(8) no . . . .
C60 C61 C62 C57 0.9(7) no . . . .
C49 C63 C64 C65 -10.7(4) no . . . .
C49 C63 C64 C69 171.4(3) no . . . .
C49 C63 C70 C71 95.8(3) no . . . .
C49 C63 C70 C75 -80.2(3) no . . . .
C64 C63 C70 C71 -32.9(4) no . . . .
C64 C63 C70 C75 151.1(3) no . . . .
C70 C63 C64 C65 116.3(3) no . . . .
C70 C63 C64 C69 -61.6(4) no . . . .
C63 C64 C65 C66 -176.8(3) no . . . .
C63 C64 C69 C68 177.5(3) no . . . .
C65 C64 C69 C68 -0.5(6) no . . . .
C69 C64 C65 C66 1.1(5) no . . . .
C64 C65 C66 C67 -0.5(6) no . . . .
C65 C66 C67 C68 -0.7(7) no . . . .
C66 C67 C68 C69 1.3(8) no . . . .
C67 C68 C69 C64 -0.6(7) no . . . .
C63 C70 C71 C72 -176.3(3) no . . . .
C63 C70 C75 C74 176.0(3) no . . . .
C71 C70 C75 C74 -0.1(5) no . . . .
C75 C70 C71 C72 -0.2(5) no . . . .
C70 C71 C72 C73 0.4(6) no . . . .
C71 C72 C73 C74 -0.3(6) no . . . .
C72 C73 C74 C75 -0.0(6) no . . . .
C73 C74 C75 C70 0.2(6) no . . . .
C79A C80A C81A C82 44.1(17) no . . . .
C81A C80A C79A O1 -38.6(18) no . . . .
C79B C80B C81B C82 -32.0(14) no . . . .
C81B C80B C79B O1 35.1(14) no . . . .
O1 C82 C81A C80A -36.3(13) no . . . .
O1 C82 C81B C80B 15.1(11) no . . . .
O2 C83 C84 C85 21.0(5) no . . . .
C83 C84 C85 C86 -17.9(7) no . . . .
C84 C85 C86 O2 7.9(6) no . . . .
C88 C87 C90 O3 -8.9(9) no . . . .
C90 C87 C88 C89 5.4(9) no . . . .
C87 C88 C89 O3 -0.2(8) no . . . .
O4 C91 C92 C93 -24.0(11) no . . . .
C91 C92 C93 C94 14.8(16) no . . . .
C92 C93 C94 O4 0.7(16) no . . . .
O5 C95 C96 C97 -32.8(5) no . . . .
C95 C96 C97 C98 29.6(7) no . . . .
C96 C97 C98 O5 -16.4(8) no . . . .
O6 C99 C101 O6 64.5(7) no . . . 3_566
O6 C99 C101 C99 28.9(4) no . . . 3_566
O6 C99 C101 O6 0.0(3) no . . 3_566 .
O6 C99 C101 C99 -143.3(4) no . . 3_566 3_566
C101 C99 C101 O6 143.3(3) no . . 3_566 .
C101 C99 C101 C99 0.0(3) no . . 3_566 3_566
C101 C99 C101 O6 35.5(6) no 3_566 . . 3_566
C101 C99 C101 C99 -0.0(2) no 3_566 . . 3_566

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 3.031(3) no . .
S1 C13 3.585(3) no . .
S1 C86 3.288(4) no . .
S2 C44 3.056(3) no . .
S2 C45 3.597(3) no . .
S2 C83 3.451(3) no . .
O2 C82 3.274(4) no . .
O6 O6 3.374(7) no . 3_566
N1 N2 3.548(3) no . .
N1 N3 3.547(3) no . .
N1 C5 2.762(3) no . .
N1 C79B 3.502(19) no . .
N2 C4 2.786(3) no . .
N2 C14 2.844(3) no . .
N2 C15 3.164(4) no . .
N2 C20 3.437(4) no . .
N2 C27 2.853(4) no . .
N2 C28 3.540(4) no . .
N3 C6 2.780(4) no . .
N3 C50 2.854(4) no . .
N3 C57 3.306(4) no . .
N3 C63 2.857(4) no . .
N3 C64 3.162(4) no . .
N3 C65 3.320(4) no . .
C1 C9 3.271(4) no . .
C1 C13 3.201(4) no . .
C1 C14 3.307(4) no . .
C1 C27 3.468(4) no . .
C2 C45 3.205(4) no . .
C2 C49 3.265(4) no . .
C2 C50 3.328(4) no . .
C2 C63 3.450(4) no . .
C3 C6 2.738(4) no . .
C4 C7 2.742(4) no . .
C8 C11 2.808(4) no . .
C8 C15 3.215(4) no . .
C8 C20 3.363(4) no . .
C8 C28 3.403(4) no . .
C9 C12 2.779(4) no . .
C9 C29 2.925(5) no . .
C9 C35 3.214(5) no . .
C9 C39 3.418(5) no . .
C10 C13 2.771(5) no . .
C10 C28 3.313(4) no . .
C10 C29 3.277(5) no . .
C10 C34 3.005(5) no . .
C10 C39 3.455(5) no . .
C10 C41B 3.002(11) no . .
C10 C43A 3.535(14) no . .
C10 C43B 3.256(11) no . .
C12 C15 3.477(4) no . .
C12 C20 3.569(4) no . .
C12 C21 2.891(5) no . .
C12 C22 3.457(5) no . .
C12 C26 3.494(5) no . .
C12 C41A 3.085(13) no . .
C12 C41B 3.544(11) no . .
C12 C43A 3.154(12) no . .
C12 C43B 3.394(11) no . .
C13 C20 2.884(4) no . .
C13 C22 3.437(4) no . .
C13 C26 3.228(4) no . .
C15 C18 2.798(5) no . .
C15 C22 2.938(4) no . .
C16 C19 2.742(6) no . .
C16 C21 3.159(4) no . .
C16 C22 3.411(5) no . .
C17 C20 2.745(5) no . .
C20 C21 3.572(4) no . .
C21 C24 2.789(4) no . .
C22 C25 2.765(4) no . .
C23 C26 2.757(5) no . .
C28 C31 2.801(5) no . .
C28 C39 2.975(4) no . .
C29 C32 2.744(5) no . .
C29 C34 3.561(5) no . .
C30 C33 2.744(5) no . .
C33 C34 3.213(4) no . .
C33 C39 3.532(4) no . .
C34 C37 2.792(5) no . .
C35 C38 2.759(6) no . .
C36 C39 2.761(6) no . .
C44 C47 2.804(5) no . .
C44 C57 3.272(4) no . .
C44 C64 3.254(4) no . .
C44 C65 3.356(4) no . .
C45 C48 2.775(4) no . .
C45 C52 3.168(4) no . .
C45 C56 3.566(5) no . .
C45 C62 2.930(5) no . .
C46 C49 2.782(5) no . .
C46 C51 2.939(4) no . .
C46 C52 3.437(4) no . .
C46 C57 3.444(5) no . .
C46 C62 3.482(5) no . .
C46 C77 3.038(6) no . .
C46 C78 3.274(6) no . .
C48 C64 3.576(5) no . .
C48 C70 2.855(4) no . .
C48 C71 3.427(5) no . .
C48 C75 3.420(4) no . .
C48 C78 3.416(6) no . .
C49 C65 2.933(4) no . .
C49 C71 3.421(4) no . .
C49 C75 3.251(4) no . .
C51 C54 2.792(6) no . .
C51 C58 3.241(6) no . .
C51 C62 3.473(5) no . .
C52 C55 2.738(6) no . .
C53 C56 2.770(5) no . .
C56 C57 2.907(5) no . .
C56 C58 3.434(7) no . .
C56 C62 3.549(5) no . .
C57 C60 2.789(5) no . .
C58 C61 2.745(6) no . .
C59 C62 2.751(7) no . .
C64 C67 2.791(5) no . .
C64 C71 2.913(5) no . .
C65 C68 2.760(7) no . .
C65 C70 3.580(4) no . .
C66 C69 2.747(5) no . .
C69 C70 3.068(5) no . .
C69 C71 3.293(6) no . .
C70 C73 2.795(5) no . .
C71 C74 2.762(4) no . .
C72 C75 2.759(5) no . .
O3 C55 3.424(9) no . 2_545
O4 C5 3.585(5) no . .
O4 C73 3.426(6) no . 2_555
O5 C66 3.467(6) no . 3_666
O5 C82 3.302(5) no . 2_555
O5 C81A 3.34(3) no . 2_555
O5 C81B 3.38(3) no . 2_555
O6 C4 3.162(5) no . .
O6 C5 3.370(6) no . .
O6 C19 3.327(5) no . 3_566
C4 O6 3.162(5) no . .
C5 O4 3.585(5) no . .
C5 O6 3.370(6) no . .
C19 O6 3.327(5) no . 3_566
C19 C38 3.572(5) no . 2_455
C23 C31 3.562(5) no . 2_455
C23 C32 3.457(5) no . 2_455
C24 C31 3.579(5) no . 2_455
C30 C101 3.597(7) no . .
C31 C23 3.562(5) no . 2_445
C31 C24 3.579(5) no . 2_445
C32 C23 3.457(5) no . 2_445
C33 C90 3.491(9) no . .
C37 C89 3.536(7) no . 4_454
C38 C19 3.572(5) no . 2_445
C43A C77 3.436(17) no . 3_565
C43B C54 3.395(14) no . 3_565
C54 C43B 3.395(14) no . 3_565
C55 O3 3.424(9) no . 2_555
C66 O5 3.467(6) no . 3_666
C73 O4 3.426(6) no . 2_545
C77 C43A 3.436(17) no . 3_565
C80A C90 3.532(13) no . .
C80B C90 3.538(13) no . .
C82 O5 3.302(5) no . 2_545
C87 C79B 3.484(18) no . .
C89 C37 3.536(7) no . 4_555
C90 C33 3.491(9) no . .
C90 C80A 3.532(13) no . .
C90 C80B 3.538(13) no . .
C90 C79A 3.138(19) no . .
C90 C79B 3.056(19) no . .
C101 C30 3.597(7) no . .
C79A C90 3.138(19) no . .
C81A O5 3.34(3) no . 2_545
C79B C87 3.484(18) no . .
C79B C90 3.056(19) no . .
C81B O5 3.38(3) no . 2_545
Fe1 H79B 3.0889 no . .
Fe1 H79C 3.2152 no . .
Fe1 H79D 3.2262 no . .
Fe1 H82A 3.1908 no . .
Fe1 H82B 3.3761 no . .
Fe1 H83A 3.3490 no . .
Fe1 H83B 3.4569 no . .
Fe1 H86A 3.3507 no . .
Fe1 H86B 3.3909 no . .
S1 H14 2.9743 no . .
S1 H26 3.5628 no . .
S1 H27 3.4400 no . .
S1 H35 3.1598 no . .
S1 H86A 2.8587 no . .
S1 H86B 3.3022 no . .
S2 H50 3.0413 no . .
S2 H52 3.3095 no . .
S2 H63 3.3306 no . .
S2 H82A 3.1806 no . .
S2 H83A 3.1453 no . .
S2 H83B 3.3457 no . .
O1 H35 3.5057 no . .
O1 H80A 3.1850 no . .
O1 H80B 2.7155 no . .
O1 H80C 3.1792 no . .
O1 H80D 2.7286 no . .
O1 H81A 2.8141 no . .
O1 H81B 3.2580 no . .
O1 H81C 3.0558 no . .
O1 H81D 2.8541 no . .
O1 H86B 3.5057 no . .
O2 H82A 3.4067 no . .
O2 H82B 2.9044 no . .
O2 H84A 3.1099 no . .
O2 H84B 2.8393 no . .
O2 H85A 3.0658 no . .
O2 H85B 2.9647 no . .
O3 H87A 2.9069 no . .
O3 H87B 2.7966 no . .
O3 H88A 3.0016 no . .
O3 H88B 3.0037 no . .
O4 H92A 3.0532 no . .
O4 H92B 2.7417 no . .
O4 H93A 2.9264 no . .
O4 H93B 2.9177 no . .
O5 H96A 2.7278 no . .
O5 H96B 3.1344 no . .
O5 H97A 2.8913 no . .
O5 H97B 3.0971 no . .
N1 H4 3.2404 no . .
N1 H6 3.2408 no . .
N1 H79B 3.0136 no . .
N1 H79C 3.4288 no . .
N1 H79D 3.2050 no . .
N2 H4 2.5052 no . .
N2 H14 2.5549 no . .
N2 H20 3.3477 no . .
N2 H27 2.3787 no . .
N3 H6 2.4969 no . .
N3 H50 2.4887 no . .
N3 H63 2.6275 no . .
N3 H65 3.1054 no . .
C1 H4 2.6969 no . .
C1 H14 2.6367 no . .
C1 H27 2.7304 no . .
C1 H79C 3.5588 no . .
C2 H6 2.6904 no . .
C2 H50 2.6107 no . .
C2 H63 2.8499 no . .
C3 H5 3.2499 no . .
C3 H14 3.5821 no . .
C3 H27 3.5919 no . .
C3 H79B 3.4997 no . .
C4 H6 3.2590 no . .
C6 H4 3.2592 no . .
C7 H5 3.2538 no . .
C7 H50 3.4972 no . .
C7 H79B 3.4774 no . .
C7 H79D 3.4821 no . .
C8 H10 3.2609 no . .
C8 H12 3.2608 no . .
C8 H14 2.5985 no . .
C8 H20 2.9607 no . .
C8 H27 2.5232 no . .
C8 H29 3.4026 no . .
C9 H29 2.5889 no . .
C9 H35 3.1758 no . .
C9 H39 3.5201 no . .
C10 H12 3.2326 no . .
C10 H27 3.3035 no . .
C10 H29 2.6264 no . .
C10 H39 3.4402 no . .
C10 H40A 2.4337 no . .
C10 H40B 3.3473 no . .
C10 H41E 3.3189 no . .
C10 H41F 2.6174 no . .
C10 H43B 3.4566 no . .
C10 H43E 3.0498 no . .
C10 H43F 3.4603 no . .
C11 H29 3.4466 no . .
C11 H41A 2.7667 no . .
C11 H41B 3.3785 no . .
C11 H41C 2.8200 no . .
C11 H41D 3.2629 no . .
C11 H41E 2.6841 no . .
C11 H41F 2.5229 no . .
C11 H43A 3.2347 no . .
C11 H43B 2.5893 no . .
C11 H43C 2.9389 no . .
C11 H43D 3.3654 no . .
C11 H43E 2.7285 no . .
C11 H43F 2.5869 no . .
C12 H10 3.2315 no . .
C12 H14 3.2399 no . .
C12 H20 2.9823 no . .
C12 H22 3.5803 no . .
C12 H40A 3.2021 no . .
C12 H40B 2.6151 no . .
C12 H41A 3.3334 no . .
C12 H41C 2.8724 no . .
C12 H41E 3.5856 no . .
C12 H43B 3.1669 no . .
C12 H43C 3.2195 no . .
C12 H43F 3.1169 no . .
C13 H20 2.5301 no . .
C13 H22 3.5473 no . .
C13 H26 3.1969 no . .
C14 H12 2.6892 no . .
C14 H16 2.6481 no . .
C14 H20 2.7185 no . .
C14 H22 2.7042 no . .
C14 H26 2.6478 no . .
C15 H12 3.5926 no . .
C15 H17 3.2664 no . .
C15 H19 3.2697 no . .
C15 H22 2.6188 no . .
C16 H14 2.6456 no . .
C16 H18 3.2570 no . .
C16 H20 3.2319 no . .
C16 H22 3.1091 no . .
C17 H19 3.2158 no . .
C18 H16 3.2491 no . .
C18 H20 3.2447 no . .
C19 H17 3.2151 no . .
C20 H14 3.2080 no . .
C20 H16 3.2317 no . .
C20 H18 3.2541 no . .
C20 H22 3.1112 no . .
C21 H12 2.5446 no . .
C21 H16 3.0421 no . .
C21 H23 3.2664 no . .
C21 H25 3.2741 no . .
C22 H12 2.8175 no . .
C22 H14 3.2548 no . .
C22 H16 3.4304 no . .
C22 H24 3.2577 no . .
C22 H26 3.2404 no . .
C23 H25 3.2486 no . .
C24 H22 3.2527 no . .
C24 H26 3.2476 no . .
C25 H23 3.2486 no . .
C26 H12 3.1645 no . .
C26 H14 2.5864 no . .
C26 H22 3.2430 no . .
C26 H24 3.2512 no . .
C27 H10 2.6974 no . .
C27 H29 2.7246 no . .
C27 H33 2.6452 no . .
C27 H35 2.6386 no . .
C27 H39 2.7172 no . .
C28 H10 3.3220 no . .
C28 H30 3.2712 no . .
C28 H32 3.2697 no . .
C28 H39 2.6721 no . .
C29 H10 3.2631 no . .
C29 H27 3.2265 no . .
C29 H31 3.2571 no . .
C29 H33 3.2285 no . .
C29 H39 3.0736 no . .
C30 H32 3.2289 no . .
C31 H29 3.2483 no . .
C31 H33 3.2381 no . .
C32 H30 3.2294 no . .
C33 H27 2.6184 no . .
C33 H29 3.2300 no . .
C33 H31 3.2462 no . .
C33 H39 3.2712 no . .
C34 H10 2.7575 no . .
C34 H33 3.1109 no . .
C34 H36 3.2647 no . .
C34 H38 3.2746 no . .
C35 H27 2.5727 no . .
C35 H37 3.2583 no . .
C35 H39 3.2395 no . .
C35 H79A 3.1124 no . .
C35 H79C 3.2477 no . .
C35 H80D 3.5181 no . .
C36 H38 3.2422 no . .
C36 H80D 3.4632 no . .
C37 H35 3.2519 no . .
C37 H39 3.2569 no . .
C38 H36 3.2431 no . .
C39 H10 2.8337 no . .
C39 H27 3.2748 no . .
C39 H33 3.5848 no . .
C39 H35 3.2404 no . .
C39 H37 3.2606 no . .
C40A H10 2.6343 no . .
C40A H12 2.5741 no . .
C41A H12 2.9147 no . .
C41A H43A 2.7582 no . .
C41A H43B 3.2953 no . .
C41A H43C 2.3918 no . .
C41B H10 2.8375 no . .
C41B H43D 2.6854 no . .
C41B H43E 2.7092 no . .
C41B H43F 3.2055 no . .
C43A H12 3.0178 no . .
C43A H41A 3.2661 no . .
C43A H41B 2.5484 no . .
C43A H41C 2.7231 no . .
C43B H10 3.2235 no . .
C43B H12 3.4605 no . .
C43B H41D 2.5118 no . .
C43B H41E 3.2670 no . .
C43B H41F 2.7298 no . .
C44 H46 3.2579 no . .
C44 H48 3.2578 no . .
C44 H50 2.5778 no . .
C44 H62 3.3073 no . .
C44 H63 2.6526 no . .
C44 H65 2.8681 no . .
C45 H52 3.0488 no . .
C45 H62 2.6059 no . .
C46 H48 3.2379 no . .
C46 H50 3.2679 no . .
C46 H52 3.4672 no . .
C46 H62 2.8572 no . .
C46 H76 3.3235 no . .
C46 H77A 2.7728 no . .
C46 H77B 3.2195 no . .
C46 H78A 3.0585 no . .
C46 H78C 3.5460 no . .
C47 H77A 2.7307 no . .
C47 H77B 2.7274 no . .
C47 H77C 3.3718 no . .
C47 H78A 2.7196 no . .
C47 H78B 3.3484 no . .
C47 H78C 2.6628 no . .
C48 H46 3.2385 no . .
C48 H63 3.2222 no . .
C48 H65 3.2332 no . .
C48 H71 3.5892 no . .
C48 H75 3.5817 no . .
C48 H76 2.5382 no . .
C48 H78C 3.2227 no . .
C49 H65 2.5656 no . .
C49 H71 3.5251 no . .
C49 H75 3.2451 no . .
C50 H46 2.7027 no . .
C50 H52 2.6457 no . .
C50 H56 2.7333 no . .
C50 H58 2.6342 no . .
C50 H62 2.7120 no . .
C51 H46 2.6167 no . .
C51 H53 3.2753 no . .
C51 H55 3.2602 no . .
C51 H58 3.2041 no . .
C51 H62 3.5958 no . .
C52 H46 3.1565 no . .
C52 H50 2.6388 no . .
C52 H54 3.2484 no . .
C52 H56 3.2462 no . .
C53 H55 3.2319 no . .
C54 H52 3.2423 no . .
C54 H56 3.2553 no . .
C55 H53 3.2348 no . .
C56 H46 3.0648 no . .
C56 H50 3.2247 no . .
C56 H52 3.2404 no . .
C56 H54 3.2600 no . .
C56 H58 3.5476 no . .
C57 H46 3.5297 no . .
C57 H56 2.5665 no . .
C57 H59 3.2657 no . .
C57 H61 3.2680 no . .
C58 H50 2.5788 no . .
C58 H56 3.0587 no . .
C58 H60 3.2413 no . .
C58 H62 3.2298 no . .
C59 H61 3.2339 no . .
C60 H58 3.2341 no . .
C60 H62 3.2500 no . .
C61 H59 3.2348 no . .
C62 H46 3.5589 no . .
C62 H50 3.2509 no . .
C62 H56 2.9568 no . .
C62 H58 3.2282 no . .
C62 H60 3.2559 no . .
C63 H48 2.6990 no . .
C63 H65 2.7208 no . .
C63 H69 2.6443 no . .
C63 H71 2.7085 no . .
C63 H75 2.6614 no . .
C63 H80B 3.3389 no . .
C64 H66 3.2668 no . .
C64 H68 3.2788 no . .
C64 H71 2.5970 no . .
C65 H63 3.1933 no . .
C65 H67 3.2499 no . .
C65 H69 3.2319 no . .
C65 H71 3.1125 no . .
C66 H68 3.2377 no . .
C67 H65 3.2422 no . .
C67 H69 3.2467 no . .
C68 H66 3.2383 no . .
C69 H63 2.6839 no . .
C69 H65 3.2354 no . .
C69 H67 3.2509 no . .
C69 H71 3.0045 no . .
C69 H80B 3.3441 no . .
C70 H48 2.4896 no . .
C70 H69 2.9212 no . .
C70 H72 3.2684 no . .
C70 H74 3.2660 no . .
C70 H80B 3.4413 no . .
C71 H48 2.7837 no . .
C71 H63 3.2743 no . .
C71 H69 3.2908 no . .
C71 H73 3.2552 no . .
C71 H75 3.2506 no . .
C72 H48 3.5206 no . .
C72 H74 3.2466 no . .
C73 H71 3.2500 no . .
C73 H75 3.2580 no . .
C74 H72 3.2474 no . .
C74 H81D 3.5670 no . .
C75 H48 3.0465 no . .
C75 H63 2.5933 no . .
C75 H71 3.2506 no . .
C75 H73 3.2618 no . .
C75 H80B 3.3268 no . .
C75 H81B 3.3759 no . .
C75 H81D 2.9657 no . .
C75 H82A 3.3958 no . .
C76 H46 2.7127 no . .
C76 H48 2.6515 no . .
C77 H46 2.8146 no . .
C77 H78A 2.7446 no . .
C77 H78B 2.7063 no . .
C77 H78C 3.3634 no . .
C78 H46 3.2530 no . .
C78 H48 3.4868 no . .
C78 H77A 2.7627 no . .
C78 H77B 3.3621 no . .
C78 H77C 2.6891 no . .
C80A H63 3.5139 no . .
C80A H69 3.3429 no . .
C80A H82A 2.6756 no . .
C80A H82B 3.1629 no . .
C80B H82A 3.1235 no . .
C80B H82B 3.0814 no . .
C82 H75 3.3497 no . .
C82 H79A 2.8876 no . .
C82 H79B 3.0764 no . .
C82 H79C 3.2389 no . .
C82 H79D 2.8903 no . .
C82 H80A 3.1945 no . .
C82 H80B 2.5959 no . .
C82 H80C 3.2533 no . .
C82 H80D 2.8685 no . .
C82 H83A 3.2778 no . .
C83 H82A 3.5987 no . .
C83 H82B 3.3114 no . .
C83 H85A 3.1179 no . .
C83 H85B 2.8855 no . .
C83 H86A 2.9797 no . .
C83 H86B 3.0486 no . .
C84 H86A 3.0397 no . .
C84 H86B 2.9404 no . .
C85 H83A 3.1220 no . .
C85 H83B 2.8651 no . .
C86 H82B 3.5296 no . .
C86 H83A 3.1057 no . .
C86 H83B 2.9071 no . .
C86 H84A 3.1021 no . .
C86 H84B 2.8666 no . .
C87 H89A 2.9713 no . .
C87 H89B 2.9734 no . .
C88 H90A 2.9874 no . .
C88 H90B 3.0993 no . .
C89 H87A 3.0094 no . .
C89 H87B 2.9340 no . .
C89 H90A 2.8881 no . .
C89 H90B 2.9956 no . .
C90 H88A 3.0107 no . .
C90 H88B 3.0758 no . .
C90 H89A 2.9705 no . .
C90 H89B 2.9069 no . .
C91 H93A 2.7938 no . .
C91 H93B 2.9800 no . .
C91 H94A 3.0179 no . .
C91 H94B 2.8199 no . .
C92 H94A 2.9629 no . .
C92 H94B 2.9542 no . .
C93 H91A 3.0285 no . .
C93 H91B 2.7225 no . .
C94 H91A 3.0527 no . .
C94 H91B 2.7479 no . .
C94 H92A 3.0479 no . .
C94 H92B 2.8564 no . .
C95 H97A 2.7548 no . .
C95 H97B 3.1427 no . .
C95 H98A 2.9909 no . .
C95 H98B 2.9371 no . .
C96 H98A 2.8635 no . .
C96 H98B 3.0779 no . .
C97 H95A 2.7315 no . .
C97 H95B 3.1488 no . .
C98 H95A 2.8031 no . .
C98 H95B 3.0901 no . .
C98 H96A 2.7568 no . .
C98 H96B 3.1419 no . .
H4 H5 2.3496 no . .
H5 H6 2.3464 no . .
H10 H27 3.5962 no . .
H10 H29 2.6741 no . .
H10 H39 2.7521 no . .
H10 H40A 2.2343 no . .
H10 H41E 3.2991 no . .
H10 H41F 2.1861 no . .
H10 H43E 2.7964 no . .
H10 C40B 2.7167 no . .
H12 H14 3.4976 no . .
H12 H20 3.2839 no . .
H12 H22 2.9969 no . .
H12 H26 3.5400 no . .
H12 H40A 3.5119 no . .
H12 H40B 2.4027 no . .
H12 H41A 3.3404 no . .
H12 H41C 2.4362 no . .
H12 H43B 3.1317 no . .
H12 H43C 2.7925 no . .
H12 H43F 3.0753 no . .
H12 C40B 2.7338 no . .
H14 H16 2.5263 no . .
H14 H20 3.4617 no . .
H14 H22 3.5336 no . .
H14 H26 2.4129 no . .
H16 H17 2.3308 no . .
H16 H22 3.3619 no . .
H17 H18 2.3231 no . .
H18 H19 2.3081 no . .
H19 H20 2.3355 no . .
H20 H22 3.3638 no . .
H22 H23 2.3371 no . .
H23 H24 2.3274 no . .
H24 H25 2.3355 no . .
H25 H26 2.3286 no . .
H27 H29 3.4954 no . .
H27 H33 2.4815 no . .
H27 H35 2.3972 no . .
H27 H39 3.5598 no . .
H27 H79A 3.4269 no . .
H27 H79C 2.9197 no . .
H29 H30 2.3304 no . .
H29 H39 3.2445 no . .
H29 H41F 3.4644 no . .
H30 H31 2.3295 no . .
H31 H32 2.3217 no . .
H32 H33 2.3157 no . .
H33 H39 3.5533 no . .
H35 H36 2.3361 no . .
H35 H79A 2.6880 no . .
H35 H79C 2.7042 no . .
H35 H80D 3.3503 no . .
H35 C79A 3.4385 no . .
H35 C79B 3.4081 no . .
H36 H37 2.3278 no . .
H36 H80D 3.2468 no . .
H37 H38 2.3337 no . .
H38 H39 2.3371 no . .
H40A H41A 2.4369 no . .
H40A H41B 2.4611 no . .
H40A H41C 2.9450 no . .
H40A H43A 2.0525 no . .
H40A H43B 2.4112 no . .
H40A H43C 2.7024 no . .
H40B H41D 2.1417 no . .
H40B H41E 1.9756 no . .
H40B H41F 2.6161 no . .
H40B H43D 2.3957 no . .
H40B H43E 2.8977 no . .
H40B H43F 2.3922 no . .
H41A H43A 3.5494 no . .
H41A H43C 3.3425 no . .
H41B H43A 2.5414 no . .
H41B H43B 3.5149 no . .
H41B H43C 2.4650 no . .
H41C H43A 3.2363 no . .
H41C H43B 3.5073 no . .
H41C H43C 2.3488 no . .
H41D H43D 2.3957 no . .
H41D H43E 2.8356 no . .
H41D H43F 3.3858 no . .
H41E H43D 3.5168 no . .
H41F H43D 3.1185 no . .
H41F H43E 2.6554 no . .
H41F H43F 3.5491 no . .
H46 H50 3.5391 no . .
H46 H52 3.4245 no . .
H46 H56 3.2929 no . .
H46 H62 2.9793 no . .
H46 H77A 2.2637 no . .
H46 H77B 3.1268 no . .
H46 H78A 2.8216 no . .
H48 H63 3.4680 no . .
H48 H65 3.5768 no . .
H48 H71 3.0270 no . .
H48 H75 3.4319 no . .
H48 H76 2.3088 no . .
H48 H78C 3.1835 no . .
H50 H52 2.5052 no . .
H50 H56 3.4892 no . .
H50 H58 2.4027 no . .
H50 H62 3.5293 no . .
H52 H53 2.3241 no . .
H53 H54 2.3389 no . .
H54 H55 2.3100 no . .
H55 H56 2.3346 no . .
H56 H58 3.3885 no . .
H56 H62 3.2295 no . .
H58 H59 2.3215 no . .
H59 H60 2.3197 no . .
H60 H61 2.3301 no . .
H61 H62 2.3353 no . .
H63 H65 3.4269 no . .
H63 H69 2.5731 no . .
H63 H71 3.5508 no . .
H63 H75 2.4178 no . .
H63 H79D 3.2441 no . .
H63 H80B 2.5815 no . .
H63 H81D 3.2801 no . .
H63 H82A 3.2765 no . .
H65 H66 2.3377 no . .
H65 H71 3.4285 no . .
H66 H67 2.3080 no . .
H67 H68 2.3396 no . .
H68 H69 2.3303 no . .
H69 H71 3.2495 no . .
H69 H79D 3.3359 no . .
H69 H80A 3.3340 no . .
H69 H80B 2.5383 no . .
H71 H72 2.3250 no . .
H72 H73 2.3262 no . .
H73 H74 2.3449 no . .
H74 H75 2.3242 no . .
H74 H81B 3.4827 no . .
H75 H80B 3.0390 no . .
H75 H81B 2.9832 no . .
H75 H81D 2.5766 no . .
H75 H82A 2.5269 no . .
H75 C81A 3.4850 no . .
H75 C81B 3.3306 no . .
H76 H77A 2.8474 no . .
H76 H77B 2.3224 no . .
H76 H77C 2.3509 no . .
H76 H78A 2.8477 no . .
H76 H78B 2.3368 no . .
H76 H78C 2.3364 no . .
H77A H78A 2.6203 no . .
H77A H78B 3.0448 no . .
H77B H78B 3.5777 no . .
H77C H78A 2.9912 no . .
H77C H78B 2.4997 no . .
H77C H78C 3.5756 no . .
H79A H80A 2.2620 no . .
H79A H80B 2.8418 no . .
H79A H81A 2.6528 no . .
H79A H82B 3.4328 no . .
H79A C81A 2.6955 no . .
H79B H80A 2.4982 no . .
H79B H80B 2.2690 no . .
H79B H82A 3.4354 no . .
H79B C81A 3.1962 no . .
H79C H80C 2.6278 no . .
H79C H80D 2.3635 no . .
H79C C81B 3.2400 no . .
H79D H80C 2.3629 no . .
H79D H80D 2.9222 no . .
H79D H81D 2.8410 no . .
H79D H82A 3.1368 no . .
H79D C81B 2.7730 no . .
H80A H81A 2.3511 no . .
H80A H81B 2.5283 no . .
H80B H81A 2.8918 no . .
H80B H81B 2.3392 no . .
H80B H82A 2.6006 no . .
H80B H82B 3.5571 no . .
H80C H81C 2.5881 no . .
H80C H81D 2.2903 no . .
H80D H81C 2.3038 no . .
H80D H81D 2.8729 no . .
H80D H82B 3.2424 no . .
H81A H82A 2.9107 no . .
H81A H82B 2.3576 no . .
H81A C79A 2.6580 no . .
H81B H82A 2.3419 no . .
H81B H82B 2.6031 no . .
H81B C79A 3.2119 no . .
H81C H82A 2.5582 no . .
H81C H82B 2.2673 no . .
H81C C79B 3.2294 no . .
H81D H82A 2.0584 no . .
H81D H82B 2.7956 no . .
H81D C79B 2.7941 no . .
H82A H83A 2.9131 no . .
H82A C79A 2.8875 no . .
H82A C79B 2.9752 no . .
H82B H83A 2.9015 no . .
H82B H84B 3.4237 no . .
H82B H86B 3.2003 no . .
H82B C79A 3.0735 no . .
H82B C79B 3.1850 no . .
H83A H84A 2.5987 no . .
H83A H84B 2.2054 no . .
H83B H84A 2.2094 no . .
H83B H84B 2.7966 no . .
H83B H85B 3.1060 no . .
H83B H86A 3.2724 no . .
H84A H85A 2.5355 no . .
H84A H85B 2.1061 no . .
H84B H85A 2.1047 no . .
H84B H85B 2.7111 no . .
H84B H86B 3.2044 no . .
H85A H86A 2.6690 no . .
H85A H86B 2.1838 no . .
H85B H86A 2.1837 no . .
H85B H86B 2.7448 no . .
H87A H88A 2.1760 no . .
H87A H88B 2.6769 no . .
H87A H89B 3.4693 no . .
H87A H90A 2.0770 no . .
H87A H90B 2.5727 no . .
H87B H88A 2.7286 no . .
H87B H88B 2.1727 no . .
H87B H89A 3.3682 no . .
H87B H90A 2.6623 no . .
H87B H90B 2.0746 no . .
H88A H89A 2.7480 no . .
H88A H89B 2.2244 no . .
H88A H90A 3.3621 no . .
H88B H89A 2.2245 no . .
H88B H89B 2.7465 no . .
H88B H90B 3.5883 no . .
H89A H90B 3.4715 no . .
H89B H90A 3.2514 no . .
H91A H92A 2.4780 no . .
H91A H92B 2.0937 no . .
H91B H92A 2.0941 no . .
H91B H92B 2.7115 no . .
H91B H93A 2.9821 no . .
H91B H94B 3.0049 no . .
H92A H93A 2.1032 no . .
H92A H93B 2.5577 no . .
H92A H94B 3.5108 no . .
H92B H93A 2.7026 no . .
H92B H93B 2.1037 no . .
H92B H94A 3.2760 no . .
H93A H94A 2.6655 no . .
H93A H94B 2.1304 no . .
H93B H94A 2.1302 no . .
H93B H94B 2.6721 no . .
H95A H96A 2.8327 no . .
H95A H96B 2.2458 no . .
H95A H97A 2.8324 no . .
H95A H98B 3.1711 no . .
H95B H96A 2.2479 no . .
H95B H96B 2.5370 no . .
H96A H97A 2.8033 no . .
H96A H97B 2.2090 no . .
H96A H98A 2.9997 no . .
H96B H97A 2.2084 no . .
H96B H97B 2.5322 no . .
H97A H98A 2.7685 no . .
H97A H98B 2.1841 no . .
H97B H98A 2.1811 no . .
H97B H98B 2.6132 no . .
S1 H53 3.0435 no . 3_565
S1 H83B 2.9916 no . 3_565
S2 H25 2.9846 no . 3_565
S2 H26 3.4078 no . 3_565
S2 H85B 3.3182 no . 3_565
S2 H86A 3.5058 no . 3_565
O3 H32 3.4115 no . .
O3 H33 2.9934 no . .
O3 H55 2.6646 no . 2_545
O3 H77C 3.3960 no . 4_455
O4 H5 2.7152 no . .
O4 H30 2.8703 no . 3_566
O4 H73 2.5330 no . 2_555
O5 H65 3.5996 no . 3_666
O5 H66 2.7118 no . 3_666
O5 H74 2.9601 no . 2_555
O5 H75 3.3732 no . 2_555
O5 H81B 2.7462 no . 2_555
O5 H81C 2.9355 no . 2_555
O5 H81D 3.4038 no . 2_555
O5 H82A 3.0928 no . 2_555
O5 H82B 3.0359 no . 2_555
O6 H4 2.5468 no . .
O6 H5 2.9494 no . .
O6 H19 2.6324 no . 3_566
O6 H88A 2.7179 no . .
O6 H94A 3.2478 no . .
N1 H84A 3.4069 no . 3_565
N1 H85B 3.3221 no . 3_565
N1 H87A 3.3999 no . .
N1 H87B 3.4673 no . .
C1 H84A 3.4798 no . 3_565
C1 H87A 3.5825 no . .
C2 H85B 3.3632 no . 3_565
C3 H84A 3.2794 no . 3_565
C3 H87A 2.9490 no . .
C4 H72 3.2336 no . 2_555
C4 H87A 2.8422 no . .
C4 H87B 3.5835 no . .
C5 H72 2.9698 no . 2_555
C5 H73 3.2107 no . 2_555
C5 H87A 3.2041 no . .
C5 H87B 3.3830 no . .
C6 H72 3.4268 no . 2_555
C6 H87B 3.2313 no . .
C6 H91A 3.5434 no . .
C7 H85B 3.2798 no . 3_565
C7 H87B 3.2877 no . .
C8 H53 3.1789 no . 3_565
C9 H53 3.1281 no . 3_565
C10 H53 3.1623 no . 3_565
C10 H54 3.3060 no . 3_565
C11 H53 3.2838 no . 3_565
C12 H53 3.2598 no . 3_565
C13 H53 3.2179 no . 3_565
C15 H38 3.2740 no . 2_455
C16 H38 3.3081 no . 2_455
C16 H84A 3.4988 no . 3_565
C16 H97B 3.5413 no . 4_464
C17 H31 3.4070 no . 3_566
C17 H38 3.1695 no . 2_455
C17 H48 3.4668 no . 2_555
C17 H76 3.3161 no . 2_555
C17 H78C 3.2855 no . 2_555
C18 H31 3.2710 no . 3_566
C18 H32 3.4454 no . 3_566
C18 H37 3.4749 no . 2_455
C18 H38 2.9824 no . 2_455
C18 H76 3.4326 no . 2_555
C18 H89B 3.5096 no . 3_566
C19 H37 2.9788 no . 2_455
C19 H38 2.9217 no . 2_455
C19 H88A 3.4023 no . 3_566
C19 H94A 3.5317 no . 3_566
C20 H38 3.0687 no . 2_455
C21 H98A 3.2730 no . 4_464
C22 H38 3.2883 no . 2_455
C22 H39 3.2803 no . 2_455
C22 H97B 3.0234 no . 4_464
C22 H98A 3.1171 no . 4_464
C23 H39 3.1682 no . 2_455
C23 H77B 3.3170 no . 3_565
C23 H97B 3.0893 no . 4_464
C23 H98A 2.9086 no . 4_464
C24 H31 3.5143 no . 2_455
C24 H75 3.2855 no . 3_565
C24 H77B 2.9418 no . 3_565
C24 H98A 2.8803 no . 4_464
C25 H75 3.3747 no . 3_565
C25 H77B 3.2053 no . 3_565
C25 H83A 3.4897 no . 3_565
C25 H98A 3.0447 no . 4_464
C26 H52 3.2664 no . 3_565
C26 H83A 2.9866 no . 3_565
C26 H83B 3.4528 no . 3_565
C26 H98A 3.2245 no . 4_464
C28 H23 3.1799 no . 2_445
C29 H23 3.2604 no . 2_445
C29 H96A 3.3495 no . 3_566
C30 H23 3.1410 no . 2_445
C30 H73 3.3393 no . 4_455
C30 H74 3.3491 no . 4_455
C30 H96A 3.3194 no . 3_566
C31 H18 2.9995 no . 3_566
C31 H23 2.9148 no . 2_445
C31 H24 2.9480 no . 2_445
C31 H76 3.5824 no . 4_455
C32 H18 2.9010 no . 3_566
C32 H23 2.7861 no . 2_445
C32 H24 3.3406 no . 2_445
C32 H76 3.3661 no . 4_455
C32 H89B 3.2577 no . .
C32 H90A 3.5701 no . .
C33 H23 2.9150 no . 2_445
C33 H87A 3.3966 no . .
C33 H90A 2.7168 no . .
C35 H53 3.5392 no . 3_565
C35 H54 3.2298 no . 3_565
C36 H54 3.2803 no . 3_565
C36 H67 3.3099 no . 4_454
C36 H89A 3.1004 no . 4_454
C36 H93B 3.4020 no . 4_454
C37 H19 3.4708 no . 2_445
C37 H78B 3.4397 no . 1_455
C37 H88B 3.4983 no . 4_454
C37 H89A 2.9733 no . 4_454
C37 H89B 3.4414 no . 4_454
C37 H93B 3.4689 no . 4_454
C38 H22 2.8407 no . 2_445
C38 H78B 2.9526 no . 1_455
C38 H78C 3.4565 no . 1_455
C39 H22 3.0334 no . 2_445
C39 H23 3.2382 no . 2_445
C39 H78B 3.4454 no . 1_455
C40A H78A 3.5229 no . 1_455
C41A H56 3.3434 no . 1_455
C41B H56 3.4997 no . 1_455
C41B H62 3.2129 no . 1_455
C41B H78A 3.1133 no . 1_455
C41B H96B 3.2801 no . 3_566
C43A H55 3.5657 no . 1_455
C43A H77A 2.8358 no . 3_565
C43A H77B 3.4891 no . 3_565
C43A H77C 3.4632 no . 3_565
C43B H43D 3.1082 no . 3_465
C43B H54 3.2602 no . 3_565
C43B H77A 3.2443 no . 1_455
C43B H77A 3.2944 no . 3_565
C43B H78A 3.0989 no . 1_455
C44 H25 3.0973 no . 3_565
C45 H25 3.2403 no . 3_565
C46 H25 3.2524 no . 3_565
C46 H41D 3.4467 no . 1_655
C47 H24 3.4458 no . 3_565
C47 H25 3.1576 no . 3_565
C48 H17 3.3469 no . 2_545
C48 H24 3.1307 no . 3_565
C48 H25 3.0072 no . 3_565
C48 H97A 3.4583 no . 3_666
C49 H25 2.9804 no . 3_565
C52 H26 3.3652 no . 3_565
C52 H86A 3.0155 no . 3_565
C52 H86B 3.5406 no . 3_565
C53 H43B 3.2550 no . 3_565
C53 H43E 3.5417 no . 3_565
C53 H43F 3.1628 no . 3_565
C53 H86A 3.4932 no . 3_565
C54 H43B 3.0776 no . 3_565
C54 H43E 2.8579 no . 3_565
C54 H43F 3.0278 no . 3_565
C54 H89A 3.3310 no . 2_555
C55 H41B 3.5511 no . 1_655
C55 H43A 3.2314 no . 1_655
C55 H43B 3.5400 no . 3_565
C55 H43C 3.5330 no . 1_655
C55 H43D 3.3748 no . 1_655
C55 H43E 3.3847 no . 3_565
C55 H43F 3.5000 no . 3_565
C55 H77C 3.5760 no . 3_665
C55 H89A 3.1011 no . 2_555
C56 H41B 3.0979 no . 1_655
C56 H41D 3.1848 no . 1_655
C56 H43A 3.2420 no . 1_655
C56 H43D 3.4452 no . 1_655
C59 H80A 3.3956 no . 2_555
C59 H81B 3.3262 no . 2_555
C59 H81D 3.2718 no . 2_555
C59 H91A 3.3398 no . .
C60 H80A 3.5328 no . 2_555
C60 H81B 3.2300 no . 2_555
C60 H81C 3.5443 no . 2_555
C60 H81D 3.5231 no . 2_555
C60 H91A 3.2900 no . .
C60 H92A 3.3503 no . 3_666
C61 H41E 3.5700 no . 1_655
C61 H91B 3.5398 no . 3_666
C61 H95A 3.1673 no . 3_666
C61 H95B 3.5743 no . 3_666
C61 H96B 3.5541 no . 3_666
C62 H41D 3.0168 no . 1_655
C62 H41E 3.5862 no . 1_655
C62 H95A 3.3199 no . 3_666
C62 H96B 3.3555 no . 3_666
C65 H95A 3.3448 no . 3_666
C65 H97A 3.4884 no . 3_666
C65 H98B 3.2921 no . 3_666
C66 H81A 3.4445 no . 4_555
C66 H81C 3.4458 no . 4_555
C66 H82B 3.0208 no . 4_555
C66 H92B 3.0132 no . .
C66 H95A 3.3233 no . 3_666
C66 H98B 3.1595 no . 3_666
C67 H36 3.1174 no . 4_555
C67 H81A 3.4996 no . 4_555
C67 H82B 3.0684 no . 4_555
C67 H85A 3.5061 no . 4_555
C67 H86B 3.1924 no . 4_555
C67 H92B 3.4291 no . .
C67 H93B 3.5801 no . .
C68 H36 3.4409 no . 4_555
C68 H85A 3.1356 no . 4_555
C68 H86B 3.2902 no . 4_555
C68 H88B 3.5253 no . .
C69 H85A 3.3368 no . 4_555
C69 H87B 3.4445 no . .
C70 H59 3.2606 no . 2_545
C71 H17 3.3448 no . 2_545
C71 H58 3.5453 no . 2_545
C71 H59 3.4063 no . 2_545
C71 H84B 3.4696 no . 4_555
C71 H85A 3.3099 no . 4_555
C72 H5 3.5616 no . 2_545
C72 H17 3.3270 no . 2_545
C72 H31 3.5848 no . 4_554
C72 H58 3.4456 no . 2_545
C72 H59 3.2898 no . 2_545
C73 H5 3.3479 no . 2_545
C73 H30 3.0069 no . 4_554
C73 H31 3.0701 no . 4_554
C73 H59 3.0153 no . 2_545
C73 H91A 3.3731 no . 2_545
C74 H24 3.2088 no . 3_565
C74 H30 3.1036 no . 4_554
C74 H31 3.1851 no . 4_554
C74 H59 2.8339 no . 2_545
C74 H95B 3.4353 no . 2_545
C75 H24 2.9929 no . 3_565
C75 H59 2.9603 no . 2_545
C76 H17 3.4457 no . 2_545
C76 H32 3.3971 no . 4_554
C77 H32 3.2995 no . 4_554
C77 H43B 3.4147 no . 3_565
C77 H43C 2.6512 no . 3_565
C77 H43E 3.4033 no . 1_655
C77 H43F 3.3626 no . 3_565
C78 H17 3.5328 no . 2_545
C78 H38 3.3611 no . 1_655
C78 H40A 3.5796 no . 1_655
C78 H41F 3.3778 no . 1_655
C78 H43E 3.1182 no . 1_655
C78 H97A 3.4325 no . 3_666
C80A H59 3.3969 no . 2_545
C80A H90B 2.5980 no . .
C80B H90A 3.4811 no . .
C80B H90B 2.7276 no . .
C82 H66 3.3086 no . 4_454
C82 H67 3.3654 no . 4_454
C83 H14 3.4994 no . 3_565
C83 H26 3.1713 no . 3_565
C83 H98B 3.5972 no . 2_545
C84 H14 3.5316 no . 3_565
C84 H16 3.2221 no . 3_565
C84 H71 3.2241 no . 4_454
C84 H98B 3.3884 no . 2_545
C85 H50 3.5300 no . 3_565
C85 H58 3.4435 no . 3_565
C85 H71 3.3554 no . 4_454
C86 H52 3.4168 no . 3_565
C87 H33 3.1865 no . .
C87 H79B 2.7401 no . .
C87 H79C 3.1683 no . .
C87 H79D 2.9155 no . .
C88 H19 3.4540 no . 3_566
C88 H37 3.0593 no . 4_555
C89 H32 3.2656 no . .
C89 H33 3.5646 no . .
C89 H37 3.0334 no . 4_555
C89 H55 2.9935 no . 2_545
C89 H77C 3.4208 no . 4_455
C90 H33 2.6377 no . .
C90 H79A 3.0538 no . .
C90 H79B 2.5578 no . .
C90 H79C 2.7355 no . .
C90 H79D 2.7306 no . .
C90 H80A 3.1748 no . .
C90 H80C 3.1280 no . .
C91 H5 3.4776 no . .
C91 H6 3.4775 no . .
C91 H61 3.5787 no . 3_666
C91 H73 3.0868 no . 2_555
C91 H95B 3.5388 no . .
C92 H60 3.5360 no . 3_666
C92 H66 3.4205 no . .
C92 H81A 3.4557 no . 4_555
C93 H80D 3.5650 no . 4_555
C93 H81A 3.5017 no . 4_555
C94 H5 3.3864 no . .
C94 H30 3.5458 no . 3_566
C95 H61 3.0842 no . 3_666
C95 H65 3.4406 no . 3_666
C95 H66 3.1667 no . 3_666
C95 H74 3.1071 no . 2_555
C95 H81B 3.5386 no . 2_555
C95 H91B 3.5942 no . .
C96 H41F 3.4315 no . 3_566
C96 H61 3.4864 no . 3_666
C96 H62 3.4448 no . 3_666
C96 H74 3.5632 no . 2_555
C96 H78C 3.5873 no . 3_666
C97 H16 3.5689 no . 4_565
C97 H65 3.4763 no . 3_666
C97 H78C 3.0096 no . 3_666
C98 H16 3.5892 no . 4_565
C98 H65 3.5613 no . 3_666
C98 H66 3.2942 no . 3_666
C98 H82A 3.4712 no . 2_555
C98 H82B 3.3524 no . 2_555
C98 H83A 3.4634 no . 2_555
C98 H84B 3.4468 no . 2_555
C99 H4 2.9515 no . .
C99 H19 3.4104 no . 3_566
C99 H88A 3.5044 no . .
C101 H4 3.0491 no . 3_566
C101 H5 3.3438 no . 3_566
C101 H19 3.2201 no . .
C101 H94A 3.5579 no . 3_566
H4 O6 2.5468 no . .
H4 C99 2.9515 no . .
H4 C101 3.0491 no . 3_566
H4 H72 3.4518 no . 2_555
H4 H87A 3.1114 no . .
H5 O4 2.7152 no . .
H5 O6 2.9494 no . .
H5 C72 3.5616 no . 2_555
H5 C73 3.3479 no . 2_555
H5 C91 3.4776 no . .
H5 C94 3.3864 no . .
H5 C101 3.3438 no . 3_566
H5 H72 3.0385 no . 2_555
H5 H73 2.6043 no . 2_555
H5 H91A 3.2474 no . .
H5 H94A 3.0596 no . .
H6 C91 3.4775 no . .
H6 H91A 2.8121 no . .
H6 H92B 2.9822 no . .
H10 H54 3.1331 no . 3_565
H10 H78A 2.9846 no . 1_455
H10 H78B 3.5098 no . 1_455
H12 H77B 3.3360 no . 3_565
H14 C83 3.4994 no . 3_565
H14 C84 3.5316 no . 3_565
H14 H83A 3.3980 no . 3_565
H14 H83B 3.1103 no . 3_565
H14 H84A 2.9013 no . 3_565
H16 C84 3.2221 no . 3_565
H16 C97 3.5689 no . 4_464
H16 C98 3.5892 no . 4_464
H16 H71 3.4315 no . 2_555
H16 H72 3.4986 no . 2_555
H16 H84A 2.8024 no . 3_565
H16 H84B 2.7902 no . 3_565
H16 H97A 3.3874 no . 4_464
H16 H97B 3.2518 no . 4_464
H16 H98A 3.5136 no . 4_464
H16 H98B 3.1695 no . 4_464
H17 C48 3.3469 no . 2_555
H17 C71 3.3448 no . 2_555
H17 C72 3.3270 no . 2_555
H17 C76 3.4457 no . 2_555
H17 C78 3.5328 no . 2_555
H17 H31 2.9675 no . 3_566
H17 H48 2.5251 no . 2_555
H17 H71 3.3765 no . 2_555
H17 H72 3.3530 no . 2_555
H17 H76 2.7165 no . 2_555
H17 H78C 2.9714 no . 2_555
H17 H97A 3.5548 no . 4_464
H18 C31 2.9995 no . 3_566
H18 C32 2.9010 no . 3_566
H18 H31 2.7022 no . 3_566
H18 H32 2.5114 no . 3_566
H18 H37 3.5489 no . 2_455
H18 H38 3.4388 no . 2_455
H18 H76 2.9573 no . 2_555
H18 H78B 3.5019 no . 2_555
H18 H88A 3.0926 no . 3_566
H18 H89B 2.8153 no . 3_566
H19 O6 2.6324 no . 3_566
H19 C37 3.4708 no . 2_455
H19 C88 3.4540 no . 3_566
H19 C99 3.4104 no . 3_566
H19 C101 3.2201 no . .
H19 H37 2.6724 no . 2_455
H19 H38 3.3503 no . 2_455
H19 H88A 2.6578 no . 3_566
H19 H88B 3.5559 no . 3_566
H19 H94A 2.7264 no . 3_566
H20 H38 3.5628 no . 2_455
H20 H94A 3.3966 no . 3_566
H20 H94B 3.3096 no . 3_566
H22 C38 2.8407 no . 2_455
H22 C39 3.0334 no . 2_455
H22 H38 2.3766 no . 2_455
H22 H39 2.7398 no . 2_455
H22 H97B 2.9772 no . 4_464
H23 C28 3.1799 no . 2_455
H23 C29 3.2604 no . 2_455
H23 C30 3.1410 no . 2_455
H23 C31 2.9148 no . 2_455
H23 C32 2.7861 no . 2_455
H23 C33 2.9150 no . 2_455
H23 C39 3.2382 no . 2_455
H23 H31 3.3982 no . 2_455
H23 H32 3.2054 no . 2_455
H23 H33 3.3887 no . 2_455
H23 H39 2.5093 no . 2_455
H23 H96A 3.3824 no . 4_464
H23 H97B 3.0739 no . 4_464
H23 H98A 3.3543 no . 4_464
H24 C31 2.9480 no . 2_455
H24 C32 3.3406 no . 2_455
H24 C47 3.4458 no . 3_565
H24 C48 3.1307 no . 3_565
H24 C74 3.2088 no . 3_565
H24 C75 2.9929 no . 3_565
H24 H31 2.7056 no . 2_455
H24 H32 3.3845 no . 2_455
H24 H48 2.9496 no . 3_565
H24 H74 3.2202 no . 3_565
H24 H75 2.8501 no . 3_565
H24 H76 3.1244 no . 3_565
H24 H77B 3.0735 no . 3_565
H24 H98A 3.3226 no . 4_464
H25 S2 2.9846 no . 3_565
H25 C44 3.0973 no . 3_565
H25 C45 3.2403 no . 3_565
H25 C46 3.2524 no . 3_565
H25 C47 3.1576 no . 3_565
H25 C48 3.0072 no . 3_565
H25 C49 2.9804 no . 3_565
H25 H48 3.4839 no . 3_565
H25 H52 3.3259 no . 3_565
H25 H63 3.5972 no . 3_565
H25 H75 3.0225 no . 3_565
H25 H77B 3.4910 no . 3_565
H25 H83A 3.5733 no . 3_565
H25 H98A 3.5612 no . 4_464
H26 S2 3.4078 no . 3_565
H26 C52 3.3652 no . 3_565
H26 C83 3.1713 no . 3_565
H26 H52 2.5829 no . 3_565
H26 H53 3.4125 no . 3_565
H26 H83A 2.6890 no . 3_565
H26 H83B 2.7608 no . 3_565
H27 H87A 3.2185 no . .
H27 H90A 3.0222 no . .
H29 H94B 3.2102 no . 3_566
H29 H96A 3.1513 no . 3_566
H30 O4 2.8703 no . 3_566
H30 C73 3.0069 no . 4_455
H30 C74 3.1036 no . 4_455
H30 C94 3.5458 no . 3_566
H30 H73 2.5528 no . 4_455
H30 H74 2.7366 no . 4_455
H30 H94B 3.3256 no . 3_566
H30 H96A 3.1004 no . 3_566
H31 C17 3.4070 no . 3_566
H31 C18 3.2710 no . 3_566
H31 C24 3.5143 no . 2_445
H31 C72 3.5848 no . 4_455
H31 C73 3.0701 no . 4_455
H31 C74 3.1851 no . 4_455
H31 H17 2.9675 no . 3_566
H31 H18 2.7022 no . 3_566
H31 H23 3.3982 no . 2_445
H31 H24 2.7056 no . 2_445
H31 H48 3.3458 no . 4_455
H31 H73 3.1783 no . 4_455
H31 H74 3.3615 no . 4_455
H31 H76 3.0894 no . 4_455
H32 O3 3.4115 no . .
H32 C18 3.4454 no . 3_566
H32 C76 3.3971 no . 4_455
H32 C77 3.2995 no . 4_455
H32 C89 3.2656 no . .
H32 H18 2.5114 no . 3_566
H32 H23 3.2054 no . 2_445
H32 H24 3.3845 no . 2_445
H32 H76 2.6367 no . 4_455
H32 H77B 3.1191 no . 4_455
H32 H77C 2.9486 no . 4_455
H32 H88A 3.4929 no . .
H32 H89B 2.5021 no . .
H32 H90A 3.5052 no . .
H33 O3 2.9934 no . .
H33 C87 3.1865 no . .
H33 C89 3.5646 no . .
H33 C90 2.6377 no . .
H33 H23 3.3887 no . 2_445
H33 H87A 2.8907 no . .
H33 H89B 3.4083 no . .
H33 H90A 1.8050 no . .
H33 H90B 3.4045 no . .
H35 H53 3.1591 no . 3_565
H35 H54 3.4620 no . 3_565
H36 C67 3.1174 no . 4_454
H36 C68 3.4409 no . 4_454
H36 H54 3.5518 no . 3_565
H36 H67 2.4030 no . 4_454
H36 H68 3.0567 no . 4_454
H36 H88B 3.2587 no . 4_454
H36 H89A 2.8886 no . 4_454
H36 H93B 2.9307 no . 4_454
H37 C18 3.4749 no . 2_445
H37 C19 2.9788 no . 2_445
H37 C88 3.0593 no . 4_454
H37 C89 3.0334 no . 4_454
H37 H18 3.5489 no . 2_445
H37 H19 2.6724 no . 2_445
H37 H88A 3.0287 no . 4_454
H37 H88B 2.7542 no . 4_454
H37 H89A 2.6810 no . 4_454
H37 H89B 2.9563 no . 4_454
H37 H93B 3.0421 no . 4_454
H37 H94A 3.2996 no . 4_454
H38 C15 3.2740 no . 2_445
H38 C16 3.3081 no . 2_445
H38 C17 3.1695 no . 2_445
H38 C18 2.9824 no . 2_445
H38 C19 2.9217 no . 2_445
H38 C20 3.0687 no . 2_445
H38 C22 3.2883 no . 2_445
H38 C78 3.3611 no . 1_455
H38 H18 3.4388 no . 2_445
H38 H19 3.3503 no . 2_445
H38 H20 3.5628 no . 2_445
H38 H22 2.3766 no . 2_445
H38 H78B 2.8212 no . 1_455
H38 H78C 3.0047 no . 1_455
H38 H97B 3.3689 no . 3_566
H39 C22 3.2803 no . 2_445
H39 C23 3.1682 no . 2_445
H39 H22 2.7398 no . 2_445
H39 H23 2.5093 no . 2_445
H39 H78C 3.5414 no . 1_455
H39 H96A 3.4608 no . 3_566
H39 H97B 2.9423 no . 3_566
H40A C78 3.5796 no . 1_455
H40A H78A 2.6136 no . 1_455
H40B H56 3.5839 no . 1_455
H41A H93A 3.0991 no . 3_566
H41A H94B 2.9174 no . 3_566
H41B C55 3.5511 no . 1_455
H41B C56 3.0979 no . 1_455
H41B H55 3.2564 no . 1_455
H41B H56 2.3678 no . 1_455
H41D C46 3.4467 no . 1_455
H41D C56 3.1848 no . 1_455
H41D C62 3.0168 no . 1_455
H41D H46 2.8357 no . 1_455
H41D H56 2.6557 no . 1_455
H41D H62 2.5962 no . 1_455
H41D H78A 3.0621 no . 1_455
H41D H96B 3.3841 no . 3_566
H41E C61 3.5700 no . 1_455
H41E C62 3.5862 no . 1_455
H41E H61 3.2833 no . 1_455
H41E H62 3.3188 no . 1_455
H41E H94B 3.2782 no . 3_566
H41E H96B 3.3621 no . 3_566
H41F C78 3.3778 no . 1_455
H41F C96 3.4315 no . 3_566
H41F H62 3.2375 no . 1_455
H41F H78A 2.4707 no . 1_455
H41F H78C 3.5458 no . 1_455
H41F H96A 3.4154 no . 3_566
H41F H96B 2.6145 no . 3_566
H43A C55 3.2314 no . 1_455
H43A C56 3.2420 no . 1_455
H43A H43A 3.3673 no . 3_465
H43A H43B 3.1157 no . 3_465
H43A H46 3.0354 no . 1_455
H43A H55 3.1796 no . 1_455
H43A H56 3.2060 no . 1_455
H43A H77A 3.1098 no . 1_455
H43A H77A 3.2231 no . 3_565
H43A H78A 3.3689 no . 1_455
H43B C53 3.2550 no . 3_565
H43B C54 3.0776 no . 3_565
H43B C55 3.5400 no . 3_565
H43B C77 3.4147 no . 3_565
H43B H43A 3.1157 no . 3_465
H43B H53 3.4645 no . 3_565
H43B H54 3.1760 no . 3_565
H43B H77A 2.6488 no . 3_565
H43B H77B 3.4639 no . 3_565
H43C C55 3.5330 no . 1_455
H43C C77 2.6512 no . 3_565
H43C H55 3.0352 no . 1_455
H43C H77A 2.2606 no . 3_565
H43C H77B 2.6775 no . 3_565
H43C H77C 2.5808 no . 3_565
H43D C43B 3.1082 no . 3_465
H43D C55 3.3748 no . 1_455
H43D C56 3.4452 no . 1_455
H43D H43D 2.6958 no . 3_465
H43D H43E 3.2844 no . 3_465
H43D H43F 2.8541 no . 3_465
H43D H46 3.0189 no . 1_455
H43D H55 3.3643 no . 1_455
H43D H56 3.4895 no . 1_455
H43D H77A 2.8329 no . 1_455
H43D H77A 3.1620 no . 3_565
H43D H78A 3.2827 no . 1_455
H43E C53 3.5417 no . 3_565
H43E C54 2.8579 no . 3_565
H43E C55 3.3847 no . 3_565
H43E C77 3.4033 no . 1_455
H43E C78 3.1182 no . 1_455
H43E H43D 3.2844 no . 3_465
H43E H46 3.5206 no . 1_455
H43E H54 2.5307 no . 3_565
H43E H55 3.4520 no . 3_565
H43E H77A 2.7632 no . 1_455
H43E H77C 3.3840 no . 1_455
H43E H78A 2.3570 no . 1_455
H43E H78B 3.1414 no . 1_455
H43F C53 3.1628 no . 3_565
H43F C54 3.0278 no . 3_565
H43F C55 3.5000 no . 3_565
H43F C77 3.3626 no . 3_565
H43F H43D 2.8541 no . 3_465
H43F H46 3.5701 no . 3_565
H43F H53 3.3754 no . 3_565
H43F H54 3.1567 no . 3_565
H43F H77A 2.5974 no . 3_565
H43F H77B 3.3933 no . 3_565
H46 H41D 2.8357 no . 1_655
H46 H43A 3.0354 no . 1_655
H46 H43D 3.0189 no . 1_655
H46 H43E 3.5206 no . 1_655
H46 H43F 3.5701 no . 3_565
H48 C17 3.4668 no . 2_545
H48 H17 2.5251 no . 2_545
H48 H24 2.9496 no . 3_565
H48 H25 3.4839 no . 3_565
H48 H31 3.3458 no . 4_554
H48 H97A 3.4742 no . 3_666
H50 C85 3.5300 no . 3_565
H50 H85A 3.5292 no . 3_565
H50 H85B 2.8325 no . 3_565
H50 H86A 3.4662 no . 3_565
H52 C26 3.2664 no . 3_565
H52 C86 3.4168 no . 3_565
H52 H25 3.3259 no . 3_565
H52 H26 2.5829 no . 3_565
H52 H86A 2.5817 no . 3_565
H52 H86B 3.5233 no . 3_565
H53 S1 3.0435 no . 3_565
H53 C8 3.1789 no . 3_565
H53 C9 3.1281 no . 3_565
H53 C10 3.1623 no . 3_565
H53 C11 3.2838 no . 3_565
H53 C12 3.2598 no . 3_565
H53 C13 3.2179 no . 3_565
H53 C35 3.5392 no . 3_565
H53 H26 3.4125 no . 3_565
H53 H35 3.1591 no . 3_565
H53 H43B 3.4645 no . 3_565
H53 H43F 3.3754 no . 3_565
H53 H86A 3.4518 no . 3_565
H54 C10 3.3060 no . 3_565
H54 C35 3.2298 no . 3_565
H54 C36 3.2803 no . 3_565
H54 C43B 3.2602 no . 3_565
H54 H10 3.1331 no . 3_565
H54 H35 3.4620 no . 3_565
H54 H36 3.5518 no . 3_565
H54 H43B 3.1760 no . 3_565
H54 H43E 2.5307 no . 3_565
H54 H43F 3.1567 no . 3_565
H54 H78A 3.5981 no . 3_665
H54 H78B 3.1669 no . 3_665
H54 H89A 3.0697 no . 2_555
H55 O3 2.6646 no . 2_555
H55 C43A 3.5657 no . 1_655
H55 C89 2.9935 no . 2_555
H55 H41B 3.2564 no . 1_655
H55 H43A 3.1796 no . 1_655
H55 H43C 3.0352 no . 1_655
H55 H43D 3.3643 no . 1_655
H55 H43E 3.4520 no . 3_565
H55 H77A 3.5962 no . 3_665
H55 H77C 2.7733 no . 3_665
H55 H89A 2.6254 no . 2_555
H55 H89B 3.2150 no . 2_555
H56 C41A 3.3434 no . 1_655
H56 C41B 3.4997 no . 1_655
H56 H40B 3.5839 no . 1_655
H56 H41B 2.3678 no . 1_655
H56 H41D 2.6557 no . 1_655
H56 H43A 3.2060 no . 1_655
H56 H43D 3.4895 no . 1_655
H58 C71 3.5453 no . 2_555
H58 C72 3.4456 no . 2_555
H58 C85 3.4435 no . 3_565
H58 H69 3.3474 no . 2_555
H58 H72 3.5258 no . 2_555
H58 H85A 2.8454 no . 3_565
H58 H85B 3.1224 no . 3_565
H59 C70 3.2606 no . 2_555
H59 C71 3.4063 no . 2_555
H59 C72 3.2898 no . 2_555
H59 C73 3.0153 no . 2_555
H59 C74 2.8339 no . 2_555
H59 C75 2.9603 no . 2_555
H59 C80A 3.3969 no . 2_555
H59 H69 3.3724 no . 2_555
H59 H73 3.4833 no . 2_555
H59 H74 3.2163 no . 2_555
H59 H75 3.3987 no . 2_555
H59 H80A 3.2435 no . 2_555
H59 H80B 3.0435 no . 2_555
H59 H80C 3.5546 no . 2_555
H59 H81B 2.8235 no . 2_555
H59 H81C 3.5404 no . 2_555
H59 H81D 2.6546 no . 2_555
H59 H91A 3.5063 no . .
H59 C81A 3.5031 no . 2_555
H59 C81B 3.4674 no . 2_555
H60 C92 3.5360 no . 3_666
H60 H80A 3.5033 no . 2_555
H60 H80C 3.5871 no . 2_555
H60 H81A 3.2502 no . 2_555
H60 H81B 2.6391 no . 2_555
H60 H81C 2.8621 no . 2_555
H60 H81D 3.1659 no . 2_555
H60 H91A 3.4051 no . .
H60 H91B 3.5231 no . .
H60 H91B 3.4675 no . 3_666
H60 H92A 2.5894 no . 3_666
H60 H95B 3.5171 no . .
H60 C81A 3.2826 no . 2_555
H60 C81B 3.3996 no . 2_555
H61 C91 3.5787 no . 3_666
H61 C95 3.0842 no . 3_666
H61 C96 3.4864 no . 3_666
H61 H41E 3.2833 no . 1_655
H61 H91B 2.7082 no . 3_666
H61 H92A 3.2598 no . 3_666
H61 H93A 3.5955 no . 3_666
H61 H95A 2.7245 no . 3_666
H61 H95B 2.7768 no . 3_666
H61 H96B 3.0300 no . 3_666
H62 C41B 3.2129 no . 1_655
H62 C96 3.4448 no . 3_666
H62 H41D 2.5962 no . 1_655
H62 H41E 3.3188 no . 1_655
H62 H41F 3.2375 no . 1_655
H62 H95A 2.9993 no . 3_666
H62 H96B 2.6128 no . 3_666
H63 H25 3.5972 no . 3_565
H65 O5 3.5996 no . 3_666
H65 C95 3.4406 no . 3_666
H65 C97 3.4763 no . 3_666
H65 C98 3.5613 no . 3_666
H65 H95A 2.7214 no . 3_666
H65 H97A 2.8080 no . 3_666
H65 H98B 3.1436 no . 3_666
H66 O5 2.7118 no . 3_666
H66 C82 3.3086 no . 4_555
H66 C92 3.4205 no . .
H66 C95 3.1667 no . 3_666
H66 C98 3.2942 no . 3_666
H66 H81A 2.7710 no . 4_555
H66 H81B 3.2303 no . 4_555
H66 H81C 2.6246 no . 4_555
H66 H82B 2.6139 no . 4_555
H66 H92A 3.1714 no . .
H66 H92B 2.8020 no . .
H66 H95A 2.6820 no . 3_666
H66 H98B 2.9025 no . 3_666
H66 C81A 3.2014 no . 4_555
H66 C81B 3.3695 no . 4_555
H67 C36 3.3099 no . 4_555
H67 C82 3.3654 no . 4_555
H67 H36 2.4030 no . 4_555
H67 H80D 3.2612 no . 4_555
H67 H81A 2.8870 no . 4_555
H67 H81C 3.3391 no . 4_555
H67 H82B 2.7002 no . 4_555
H67 H86B 2.9460 no . 4_555
H67 H92B 3.5285 no . .
H67 H93B 3.2238 no . .
H67 C81A 3.5431 no . 4_555
H68 H36 3.0567 no . 4_555
H68 H85A 3.2843 no . 4_555
H68 H86B 3.1407 no . 4_555
H68 H88B 3.3615 no . .
H68 H89A 2.9553 no . .
H69 H58 3.3474 no . 2_545
H69 H59 3.3724 no . 2_545
H69 H85A 3.5910 no . 4_555
H69 H87B 3.3413 no . .
H69 H90B 3.2639 no . .
H71 C84 3.2241 no . 4_555
H71 C85 3.3554 no . 4_555
H71 H16 3.4315 no . 2_545
H71 H17 3.3765 no . 2_545
H71 H84A 3.3207 no . 4_555
H71 H84B 2.6041 no . 4_555
H71 H85A 2.6966 no . 4_555
H72 C4 3.2336 no . 2_545
H72 C5 2.9698 no . 2_545
H72 C6 3.4268 no . 2_545
H72 H4 3.4518 no . 2_545
H72 H5 3.0385 no . 2_545
H72 H16 3.4986 no . 2_545
H72 H17 3.3530 no . 2_545
H72 H58 3.5258 no . 2_545
H72 H84A 3.0796 no . 4_555
H72 H84B 3.5344 no . 4_555
H72 H85A 3.4731 no . 4_555
H72 H85B 3.5519 no . 4_555
H73 O4 2.5330 no . 2_545
H73 C5 3.2107 no . 2_545
H73 C30 3.3393 no . 4_554
H73 C91 3.0868 no . 2_545
H73 H5 2.6043 no . 2_545
H73 H30 2.5528 no . 4_554
H73 H31 3.1783 no . 4_554
H73 H59 3.4833 no . 2_545
H73 H91A 2.7929 no . 2_545
H73 H91B 3.4095 no . 2_545
H74 O5 2.9601 no . 2_545
H74 C30 3.3491 no . 4_554
H74 C95 3.1071 no . 2_545
H74 C96 3.5632 no . 2_545
H74 H24 3.2202 no . 3_565
H74 H30 2.7366 no . 4_554
H74 H31 3.3615 no . 4_554
H74 H59 3.2163 no . 2_545
H74 H91B 3.5481 no . 2_545
H74 H95B 2.5710 no . 2_545
H74 H96A 3.0669 no . 2_545
H74 H98A 3.5962 no . 2_545
H75 O5 3.3732 no . 2_545
H75 C24 3.2855 no . 3_565
H75 C25 3.3747 no . 3_565
H75 H24 2.8501 no . 3_565
H75 H25 3.0225 no . 3_565
H75 H59 3.3987 no . 2_545
H75 H98A 3.4197 no . 2_545
H76 C17 3.3161 no . 2_545
H76 C18 3.4326 no . 2_545
H76 C31 3.5824 no . 4_554
H76 C32 3.3661 no . 4_554
H76 H17 2.7165 no . 2_545
H76 H18 2.9573 no . 2_545
H76 H24 3.1244 no . 3_565
H76 H31 3.0894 no . 4_554
H76 H32 2.6367 no . 4_554
H76 H89B 3.4977 no . 4_554
H77A C43A 2.8358 no . 3_565
H77A C43B 3.2443 no . 1_655
H77A C43B 3.2944 no . 3_565
H77A H43A 3.1098 no . 1_655
H77A H43A 3.2231 no . 3_565
H77A H43B 2.6488 no . 3_565
H77A H43C 2.2606 no . 3_565
H77A H43D 2.8329 no . 1_655
H77A H43D 3.1620 no . 3_565
H77A H43E 2.7632 no . 1_655
H77A H43F 2.5974 no . 3_565
H77A H55 3.5962 no . 3_665
H77B C23 3.3170 no . 3_565
H77B C24 2.9418 no . 3_565
H77B C25 3.2053 no . 3_565
H77B C43A 3.4891 no . 3_565
H77B H12 3.3360 no . 3_565
H77B H24 3.0735 no . 3_565
H77B H25 3.4910 no . 3_565
H77B H32 3.1191 no . 4_554
H77B H43B 3.4639 no . 3_565
H77B H43C 2.6775 no . 3_565
H77B H43F 3.3933 no . 3_565
H77C O3 3.3960 no . 4_554
H77C C43A 3.4632 no . 3_565
H77C C55 3.5760 no . 3_665
H77C C89 3.4208 no . 4_554
H77C H32 2.9486 no . 4_554
H77C H43C 2.5808 no . 3_565
H77C H43E 3.3840 no . 1_655
H77C H55 2.7733 no . 3_665
H77C H89B 2.8151 no . 4_554
H78A C40A 3.5229 no . 1_655
H78A C41B 3.1133 no . 1_655
H78A C43B 3.0989 no . 1_655
H78A H10 2.9846 no . 1_655
H78A H40A 2.6136 no . 1_655
H78A H41D 3.0621 no . 1_655
H78A H41F 2.4707 no . 1_655
H78A H43A 3.3689 no . 1_655
H78A H43D 3.2827 no . 1_655
H78A H43E 2.3570 no . 1_655
H78A H54 3.5981 no . 3_665
H78A H96B 3.3321 no . 3_666
H78A C40B 3.4627 no . 1_655
H78B C37 3.4397 no . 1_655
H78B C38 2.9526 no . 1_655
H78B C39 3.4454 no . 1_655
H78B H10 3.5098 no . 1_655
H78B H18 3.5019 no . 2_545
H78B H38 2.8212 no . 1_655
H78B H43E 3.1414 no . 1_655
H78B H54 3.1669 no . 3_665
H78B H89B 3.0560 no . 4_554
H78C C17 3.2855 no . 2_545
H78C C38 3.4565 no . 1_655
H78C C96 3.5873 no . 3_666
H78C C97 3.0096 no . 3_666
H78C H17 2.9714 no . 2_545
H78C H38 3.0047 no . 1_655
H78C H39 3.5414 no . 1_655
H78C H41F 3.5458 no . 1_655
H78C H96B 3.2175 no . 3_666
H78C H97A 2.5426 no . 3_666
H78C H97B 2.7272 no . 3_666
H79A C90 3.0538 no . .
H79A H90A 2.7113 no . .
H79A H90B 2.5565 no . .
H79B C87 2.7401 no . .
H79B C90 2.5578 no . .
H79B H87A 2.7603 no . .
H79B H87B 2.4371 no . .
H79B H90A 2.6504 no . .
H79B H90B 2.0318 no . .
H79C C87 3.1683 no . .
H79C C90 2.7355 no . .
H79C H87A 2.9643 no . .
H79C H87B 3.1874 no . .
H79C H90A 2.4038 no . .
H79C H90B 2.4092 no . .
H79D C87 2.9155 no . .
H79D C90 2.7306 no . .
H79D H87A 3.0842 no . .
H79D H87B 2.4601 no . .
H79D H90A 2.9793 no . .
H79D H90B 2.0517 no . .
H80A C59 3.3956 no . 2_545
H80A C60 3.5328 no . 2_545
H80A C90 3.1748 no . .
H80A H59 3.2435 no . 2_545
H80A H60 3.5033 no . 2_545
H80A H90A 3.4010 no . .
H80A H90B 2.2382 no . .
H80B H59 3.0435 no . 2_545
H80B H90B 2.7843 no . .
H80C C90 3.1280 no . .
H80C H59 3.5546 no . 2_545
H80C H60 3.5871 no . 2_545
H80C H90A 3.2426 no . .
H80C H90B 2.2503 no . .
H80D C93 3.5650 no . 4_454
H80D H67 3.2612 no . 4_454
H80D H90B 3.2793 no . .
H80D H93A 2.9612 no . 4_454
H80D H93B 3.3618 no . 4_454
H81A C66 3.4445 no . 4_454
H81A C67 3.4996 no . 4_454
H81A C92 3.4557 no . 4_454
H81A C93 3.5017 no . 4_454
H81A H60 3.2502 no . 2_545
H81A H66 2.7710 no . 4_454
H81A H67 2.8870 no . 4_454
H81A H92A 2.8539 no . 4_454
H81A H92B 3.5753 no . 4_454
H81A H93A 3.1153 no . 4_454
H81A H93B 3.4141 no . 4_454
H81B O5 2.7462 no . 2_545
H81B C59 3.3262 no . 2_545
H81B C60 3.2300 no . 2_545
H81B C95 3.5386 no . 2_545
H81B H59 2.8235 no . 2_545
H81B H60 2.6391 no . 2_545
H81B H66 3.2303 no . 4_454
H81B H92A 3.3888 no . 4_454
H81B H95B 3.4191 no . 2_545
H81C O5 2.9355 no . 2_545
H81C C60 3.5443 no . 2_545
H81C C66 3.4458 no . 4_454
H81C H59 3.5404 no . 2_545
H81C H60 2.8621 no . 2_545
H81C H66 2.6246 no . 4_454
H81C H67 3.3391 no . 4_454
H81C H92A 2.8856 no . 4_454
H81D O5 3.4038 no . 2_545
H81D C59 3.2718 no . 2_545
H81D C60 3.5231 no . 2_545
H81D H59 2.6546 no . 2_545
H81D H60 3.1659 no . 2_545
H82A O5 3.0928 no . 2_545
H82A C98 3.4712 no . 2_545
H82A H98A 3.2695 no . 2_545
H82A H98B 3.4352 no . 2_545
H82B O5 3.0359 no . 2_545
H82B C66 3.0208 no . 4_454
H82B C67 3.0684 no . 4_454
H82B C98 3.3524 no . 2_545
H82B H66 2.6139 no . 4_454
H82B H67 2.7002 no . 4_454
H82B H98A 3.5453 no . 2_545
H82B H98B 2.9368 no . 2_545
H83A C25 3.4897 no . 3_565
H83A C26 2.9866 no . 3_565
H83A C98 3.4634 no . 2_545
H83A H14 3.3980 no . 3_565
H83A H25 3.5733 no . 3_565
H83A H26 2.6890 no . 3_565
H83A H98A 3.0786 no . 2_545
H83A H98B 2.9556 no . 2_545
H83B S1 2.9916 no . 3_565
H83B C26 3.4528 no . 3_565
H83B H14 3.1103 no . 3_565
H83B H26 2.7608 no . 3_565
H83B H86A 3.1897 no . 3_565
H84A N1 3.4069 no . 3_565
H84A C1 3.4798 no . 3_565
H84A C3 3.2794 no . 3_565
H84A C16 3.4988 no . 3_565
H84A H14 2.9013 no . 3_565
H84A H16 2.8024 no . 3_565
H84A H71 3.3207 no . 4_454
H84A H72 3.0796 no . 4_454
H84B C71 3.4696 no . 4_454
H84B C98 3.4468 no . 2_545
H84B H16 2.7902 no . 3_565
H84B H71 2.6041 no . 4_454
H84B H72 3.5344 no . 4_454
H84B H98A 3.5969 no . 2_545
H84B H98B 2.5259 no . 2_545
H85A C67 3.5061 no . 4_454
H85A C68 3.1356 no . 4_454
H85A C69 3.3368 no . 4_454
H85A C71 3.3099 no . 4_454
H85A H50 3.5292 no . 3_565
H85A H58 2.8454 no . 3_565
H85A H68 3.2843 no . 4_454
H85A H69 3.5910 no . 4_454
H85A H71 2.6966 no . 4_454
H85A H72 3.4731 no . 4_454
H85B S2 3.3182 no . 3_565
H85B N1 3.3221 no . 3_565
H85B C2 3.3632 no . 3_565
H85B C7 3.2798 no . 3_565
H85B H50 2.8325 no . 3_565
H85B H58 3.1224 no . 3_565
H85B H72 3.5519 no . 4_454
H86A S2 3.5058 no . 3_565
H86A C52 3.0155 no . 3_565
H86A C53 3.4932 no . 3_565
H86A H50 3.4662 no . 3_565
H86A H52 2.5817 no . 3_565
H86A H53 3.4518 no . 3_565
H86A H83B 3.1897 no . 3_565
H86B C52 3.5406 no . 3_565
H86B C67 3.1924 no . 4_454
H86B C68 3.2902 no . 4_454
H86B H52 3.5233 no . 3_565
H86B H67 2.9460 no . 4_454
H86B H68 3.1407 no . 4_454
H87A N1 3.3999 no . .
H87A C1 3.5825 no . .
H87A C3 2.9490 no . .
H87A C4 2.8422 no . .
H87A C5 3.2041 no . .
H87A C33 3.3966 no . .
H87A H4 3.1114 no . .
H87A H27 3.2185 no . .
H87A H33 2.8907 no . .
H87A H79B 2.7603 no . .
H87A H79C 2.9643 no . .
H87A H79D 3.0842 no . .
H87A C79B 3.4851 no . .
H87B N1 3.4673 no . .
H87B C4 3.5835 no . .
H87B C5 3.3830 no . .
H87B C6 3.2313 no . .
H87B C7 3.2877 no . .
H87B C69 3.4445 no . .
H87B H69 3.3413 no . .
H87B H79B 2.4371 no . .
H87B H79C 3.1874 no . .
H87B H79D 2.4601 no . .
H87B C79A 3.3722 no . .
H87B C79B 3.2428 no . .
H88A O6 2.7179 no . .
H88A C19 3.4023 no . 3_566
H88A C99 3.5044 no . .
H88A H18 3.0926 no . 3_566
H88A H19 2.6578 no . 3_566
H88A H32 3.4929 no . .
H88A H37 3.0287 no . 4_555
H88A H94A 3.3751 no . .
H88B C37 3.4983 no . 4_555
H88B C68 3.5253 no . .
H88B H19 3.5559 no . 3_566
H88B H36 3.2587 no . 4_555
H88B H37 2.7542 no . 4_555
H88B H68 3.3615 no . .
H88B H93B 2.9899 no . .
H88B H94A 3.2191 no . .
H89A C36 3.1004 no . 4_555
H89A C37 2.9733 no . 4_555
H89A C54 3.3310 no . 2_545
H89A C55 3.1011 no . 2_545
H89A H36 2.8886 no . 4_555
H89A H37 2.6810 no . 4_555
H89A H54 3.0697 no . 2_545
H89A H55 2.6254 no . 2_545
H89A H68 2.9553 no . .
H89B C18 3.5096 no . 3_566
H89B C32 3.2577 no . .
H89B C37 3.4414 no . 4_555
H89B H18 2.8153 no . 3_566
H89B H32 2.5021 no . .
H89B H33 3.4083 no . .
H89B H37 2.9563 no . 4_555
H89B H55 3.2150 no . 2_545
H89B H76 3.4977 no . 4_455
H89B H77C 2.8151 no . 4_455
H89B H78B 3.0560 no . 4_455
H90A C32 3.5701 no . .
H90A C33 2.7168 no . .
H90A C80B 3.4811 no . .
H90A H27 3.0222 no . .
H90A H32 3.5052 no . .
H90A H33 1.8050 no . .
H90A H79A 2.7113 no . .
H90A H79B 2.6504 no . .
H90A H79C 2.4038 no . .
H90A H79D 2.9793 no . .
H90A H80A 3.4010 no . .
H90A H80C 3.2426 no . .
H90A C79A 3.0834 no . .
H90A C79B 2.9997 no . .
H90B C80A 2.5980 no . .
H90B C80B 2.7276 no . .
H90B H33 3.4045 no . .
H90B H69 3.2639 no . .
H90B H79A 2.5565 no . .
H90B H79B 2.0318 no . .
H90B H79C 2.4092 no . .
H90B H79D 2.0517 no . .
H90B H80A 2.2382 no . .
H90B H80B 2.7843 no . .
H90B H80C 2.2503 no . .
H90B H80D 3.2793 no . .
H90B C79A 2.4736 no . .
H90B C79B 2.4276 no . .
H91A C6 3.5434 no . .
H91A C59 3.3398 no . .
H91A C60 3.2900 no . .
H91A C73 3.3731 no . 2_555
H91A H5 3.2474 no . .
H91A H6 2.8121 no . .
H91A H59 3.5063 no . .
H91A H60 3.4051 no . .
H91A H73 2.7929 no . 2_555
H91B C61 3.5398 no . 3_666
H91B C95 3.5942 no . .
H91B H60 3.5231 no . .
H91B H60 3.4675 no . 3_666
H91B H61 2.7082 no . 3_666
H91B H73 3.4095 no . 2_555
H91B H74 3.5481 no . 2_555
H91B H95B 2.6581 no . .
H92A C60 3.3503 no . 3_666
H92A H60 2.5894 no . 3_666
H92A H61 3.2598 no . 3_666
H92A H66 3.1714 no . .
H92A H81A 2.8539 no . 4_555
H92A H81B 3.3888 no . 4_555
H92A H81C 2.8856 no . 4_555
H92A C81A 3.5621 no . 4_555
H92B C66 3.0132 no . .
H92B C67 3.4291 no . .
H92B H6 2.9822 no . .
H92B H66 2.8020 no . .
H92B H67 3.5285 no . .
H92B H81A 3.5753 no . 4_555
H93A H41A 3.0991 no . 3_566
H93A H61 3.5955 no . 3_666
H93A H80D 2.9612 no . 4_555
H93A H81A 3.1153 no . 4_555
H93B C36 3.4020 no . 4_555
H93B C37 3.4689 no . 4_555
H93B C67 3.5801 no . .
H93B H36 2.9307 no . 4_555
H93B H37 3.0421 no . 4_555
H93B H67 3.2238 no . .
H93B H80D 3.3618 no . 4_555
H93B H81A 3.4141 no . 4_555
H93B H88B 2.9899 no . .
H94A O6 3.2478 no . .
H94A C19 3.5317 no . 3_566
H94A C101 3.5579 no . 3_566
H94A H5 3.0596 no . .
H94A H19 2.7264 no . 3_566
H94A H20 3.3966 no . 3_566
H94A H37 3.2996 no . 4_555
H94A H88A 3.3751 no . .
H94A H88B 3.2191 no . .
H94B H20 3.3096 no . 3_566
H94B H29 3.2102 no . 3_566
H94B H30 3.3256 no . 3_566
H94B H41A 2.9174 no . 3_566
H94B H41E 3.2782 no . 3_566
H95A C61 3.1673 no . 3_666
H95A C62 3.3199 no . 3_666
H95A C65 3.3448 no . 3_666
H95A C66 3.3233 no . 3_666
H95A H61 2.7245 no . 3_666
H95A H62 2.9993 no . 3_666
H95A H65 2.7214 no . 3_666
H95A H66 2.6820 no . 3_666
H95B C61 3.5743 no . 3_666
H95B C74 3.4353 no . 2_555
H95B C91 3.5388 no . .
H95B H60 3.5171 no . .
H95B H61 2.7768 no . 3_666
H95B H74 2.5710 no . 2_555
H95B H81B 3.4191 no . 2_555
H95B H91B 2.6581 no . .
H96A C29 3.3495 no . 3_566
H96A C30 3.3194 no . 3_566
H96A H23 3.3824 no . 4_565
H96A H29 3.1513 no . 3_566
H96A H30 3.1004 no . 3_566
H96A H39 3.4608 no . 3_566
H96A H41F 3.4154 no . 3_566
H96A H74 3.0669 no . 2_555
H96B C41B 3.2801 no . 3_566
H96B C61 3.5541 no . 3_666
H96B C62 3.3555 no . 3_666
H96B H41D 3.3841 no . 3_566
H96B H41E 3.3621 no . 3_566
H96B H41F 2.6145 no . 3_566
H96B H61 3.0300 no . 3_666
H96B H62 2.6128 no . 3_666
H96B H78A 3.3321 no . 3_666
H96B H78C 3.2175 no . 3_666
H97A C48 3.4583 no . 3_666
H97A C65 3.4884 no . 3_666
H97A C78 3.4325 no . 3_666
H97A H16 3.3874 no . 4_565
H97A H17 3.5548 no . 4_565
H97A H48 3.4742 no . 3_666
H97A H65 2.8080 no . 3_666
H97A H78C 2.5426 no . 3_666
H97B C16 3.5413 no . 4_565
H97B C22 3.0234 no . 4_565
H97B C23 3.0893 no . 4_565
H97B H16 3.2518 no . 4_565
H97B H22 2.9772 no . 4_565
H97B H23 3.0739 no . 4_565
H97B H38 3.3689 no . 3_566
H97B H39 2.9423 no . 3_566
H97B H78C 2.7272 no . 3_666
H98A C21 3.2730 no . 4_565
H98A C22 3.1171 no . 4_565
H98A C23 2.9086 no . 4_565
H98A C24 2.8803 no . 4_565
H98A C25 3.0447 no . 4_565
H98A C26 3.2245 no . 4_565
H98A H16 3.5136 no . 4_565
H98A H23 3.3543 no . 4_565
H98A H24 3.3226 no . 4_565
H98A H25 3.5612 no . 4_565
H98A H74 3.5962 no . 2_555
H98A H75 3.4197 no . 2_555
H98A H82A 3.2695 no . 2_555
H98A H82B 3.5453 no . 2_555
H98A H83A 3.0786 no . 2_555
H98A H84B 3.5969 no . 2_555
H98B C65 3.2921 no . 3_666
H98B C66 3.1595 no . 3_666
H98B C83 3.5972 no . 2_555
H98B C84 3.3884 no . 2_555
H98B H16 3.1695 no . 4_565
H98B H65 3.1436 no . 3_666
H98B H66 2.9025 no . 3_666
H98B H82A 3.4352 no . 2_555
H98B H82B 2.9368 no . 2_555
H98B H83A 2.9556 no . 2_555
H98B H84B 2.5259 no . 2_555
C40B H78A 3.4627 no . 1_455
C79A H87B 3.3722 no . .
C79A H90A 3.0834 no . .
C79A H90B 2.4736 no . .
C81A H59 3.5031 no . 2_545
C81A H60 3.2826 no . 2_545
C81A H66 3.2014 no . 4_454
C81A H67 3.5431 no . 4_454
C81A H92A 3.5621 no . 4_454
C79B H87A 3.4851 no . .
C79B H87B 3.2428 no . .
C79B H90A 2.9997 no . .
C79B H90B 2.4276 no . .
C81B H59 3.4674 no . 2_545
C81B H60 3.3996 no . 2_545
C81B H66 3.3695 no . 4_454

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 984347'
#######################################################################
#
#                 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_FeCO2_120210

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

_chemical_formula_sum            'C94 H81 Fe N3 O3 S2'
_chemical_formula_moiety         'C94 H81 Fe N3 O3 S2'
_chemical_formula_weight         1420.66
_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                   13.514(3)
_cell_length_b                   16.520(3)
_cell_length_c                   19.046(4)
_cell_angle_alpha                65.733(7)
_cell_angle_beta                 79.394(9)
_cell_angle_gamma                78.280(10)
_cell_volume                     3771.5(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10118
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_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    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496.00
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_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            30043
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_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             16577
_reflns_number_gt                11937
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1706
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         16577
_refine_ls_number_parameters     958
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0710P)²+1.7353P] 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         0.480
_refine_diff_density_min         -0.480
_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)
;

#==============================================================================
# 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 0.60190(3) 0.79645(2) 0.543780(19) 0.02701(11) Uani 1.0 2 d . . .
S1 S 0.67254(6) 0.77740(4) 0.64966(4) 0.03353(16) Uani 1.0 2 d . . .
S2 S 0.53618(6) 0.79818(4) 0.44201(4) 0.03481(16) Uani 1.0 2 d . . .
O1 O 0.7988(2) 0.74585(18) 0.46429(16) 0.0688(7) Uani 1.0 2 d . . .
O2 O 0.61350(18) 0.98868(13) 0.46869(13) 0.0516(6) Uani 1.0 2 d . . .
O3 O 0.39859(18) 0.81888(14) 0.62877(14) 0.0564(6) Uani 1.0 2 d . . .
N1 N 0.59145(14) 0.66663(13) 0.59347(11) 0.0228(4) Uani 1.0 2 d . . .
N2 N 0.66822(15) 0.62343(13) 0.77694(11) 0.0258(5) Uani 1.0 2 d . . .
N3 N 0.50441(15) 0.64687(13) 0.43507(11) 0.0248(4) Uani 1.0 2 d . . .
C1 C 0.65392(18) 0.66635(15) 0.70486(13) 0.0243(5) Uani 1.0 2 d . . .
C2 C 0.52990(18) 0.68366(16) 0.47558(13) 0.0249(5) Uani 1.0 2 d . . .
C3 C 0.7292(3) 0.76712(18) 0.49629(15) 0.0342(6) Uani 1.0 2 d . . .
C4 C 0.6102(2) 0.91403(18) 0.49799(15) 0.0339(6) Uani 1.0 2 d . . .
C5 C 0.4759(3) 0.81454(17) 0.59401(17) 0.0376(7) Uani 1.0 2 d . . .
C6 C 0.61979(18) 0.61747(16) 0.66527(13) 0.0245(5) Uani 1.0 2 d . . .
C7 C 0.61957(19) 0.52554(16) 0.69941(14) 0.0284(6) Uani 1.0 2 d . . .
C8 C 0.58894(19) 0.48339(16) 0.65933(14) 0.0294(6) Uani 1.0 2 d . . .
C9 C 0.55751(19) 0.53392(16) 0.58670(14) 0.0278(5) Uani 1.0 2 d . . .
C10 C 0.55928(17) 0.62582(15) 0.55451(13) 0.0233(5) Uani 1.0 2 d . . .
C11 C 0.70533(18) 0.67000(16) 0.81300(13) 0.0246(5) Uani 1.0 2 d . . .
C12 C 0.80850(18) 0.65200(16) 0.82161(14) 0.0272(5) Uani 1.0 2 d . . .
C13 C 0.8470(2) 0.69795(18) 0.85505(16) 0.0360(6) Uani 1.0 2 d . . .
C14 C 0.7850(3) 0.76089(19) 0.88070(17) 0.0398(7) Uani 1.0 2 d . . .
C15 C 0.6816(2) 0.77516(18) 0.87385(14) 0.0333(6) Uani 1.0 2 d . . .
C16 C 0.63976(19) 0.73046(17) 0.84102(13) 0.0286(6) Uani 1.0 2 d . . .
C17 C 0.52521(19) 0.74484(17) 0.83666(15) 0.0320(6) Uani 1.0 2 d . . .
C18 C 0.4758(2) 0.83977(18) 0.82809(16) 0.0365(6) Uani 1.0 2 d . . .
C19 C 0.4043(3) 0.8578(2) 0.88306(19) 0.0460(8) Uani 1.0 2 d . . .
C20 C 0.3651(3) 0.9461(3) 0.8738(3) 0.0540(9) Uani 1.0 2 d . . .
C21 C 0.3978(3) 1.0158(2) 0.8098(3) 0.0575(10) Uani 1.0 2 d . . .
C22 C 0.4673(3) 0.9989(2) 0.7531(3) 0.0579(10) Uani 1.0 2 d . . .
C23 C 0.5060(3) 0.9113(2) 0.76241(18) 0.0474(8) Uani 1.0 2 d . . .
C24 C 0.4719(3) 0.67320(18) 0.90419(17) 0.0383(7) Uani 1.0 2 d . . .
C25 C 0.4981(3) 0.64066(19) 0.97915(17) 0.0460(8) Uani 1.0 2 d . . .
C26 C 0.4432(3) 0.5795(2) 1.0408(2) 0.0603(11) Uani 1.0 2 d . . .
C27 C 0.3620(3) 0.5513(3) 1.0279(3) 0.0651(12) Uani 1.0 2 d . . .
C28 C 0.3349(3) 0.5826(3) 0.9548(3) 0.0643(11) Uani 1.0 2 d . . .
C29 C 0.3897(3) 0.6436(2) 0.8928(2) 0.0512(8) Uani 1.0 2 d . . .
C30 C 0.87796(19) 0.58511(17) 0.79162(15) 0.0290(6) Uani 1.0 2 d . . .
C31 C 0.96236(19) 0.53267(16) 0.84292(15) 0.0302(6) Uani 1.0 2 d . . .
C32 C 1.0631(2) 0.54838(19) 0.82187(17) 0.0382(7) Uani 1.0 2 d . . .
C33 C 1.1363(3) 0.5002(2) 0.87205(18) 0.0432(7) Uani 1.0 2 d . . .
C34 C 1.1108(3) 0.4358(2) 0.94327(18) 0.0456(8) Uani 1.0 2 d . . .
C35 C 1.0112(3) 0.4186(2) 0.96514(18) 0.0459(8) Uani 1.0 2 d . . .
C36 C 0.9377(3) 0.46697(18) 0.91519(16) 0.0380(7) Uani 1.0 2 d . . .
C37 C 0.91774(19) 0.62716(18) 0.70641(15) 0.0313(6) Uani 1.0 2 d . . .
C38 C 0.9371(3) 0.7155(2) 0.67087(17) 0.0406(7) Uani 1.0 2 d . . .
C39 C 0.9773(3) 0.7507(2) 0.59321(18) 0.0464(8) Uani 1.0 2 d . . .
C40 C 0.9967(3) 0.6987(3) 0.55015(18) 0.0485(8) Uani 1.0 2 d . . .
C41 C 0.9770(3) 0.6118(3) 0.58417(19) 0.0525(9) Uani 1.0 2 d . . .
C42 C 0.9378(3) 0.5760(2) 0.66208(17) 0.0430(7) Uani 1.0 2 d . . .
C43 C 0.8317(3) 0.8141(3) 0.9117(3) 0.0628(11) Uani 1.0 2 d . . .
C44 C 0.8425(4) 0.9084(3) 0.8494(3) 0.0711(12) Uani 1.0 2 d . . .
C45 C 0.7727(4) 0.8197(3) 0.9860(3) 0.0889(17) Uani 1.0 2 d . . .
C46 C 0.48938(18) 0.70196(16) 0.35608(13) 0.0254(5) Uani 1.0 2 d . . .
C47 C 0.57157(18) 0.70110(16) 0.29922(14) 0.0274(5) Uani 1.0 2 d . . .
C48 C 0.5572(2) 0.74908(18) 0.22167(14) 0.0351(6) Uani 1.0 2 d . . .
C49 C 0.4635(3) 0.7951(2) 0.19806(16) 0.0414(7) Uani 1.0 2 d . . .
C50 C 0.3829(2) 0.79425(19) 0.25558(15) 0.0360(7) Uani 1.0 2 d . . .
C51 C 0.39451(19) 0.75116(17) 0.33404(14) 0.0280(5) Uani 1.0 2 d . . .
C52 C 0.67515(19) 0.64799(17) 0.32197(14) 0.0307(6) Uani 1.0 2 d . . .
C53 C 0.6857(2) 0.55244(18) 0.32754(16) 0.0363(6) Uani 1.0 2 d . . .
C54 C 0.7422(3) 0.4851(2) 0.38354(19) 0.0493(8) Uani 1.0 2 d . . .
C55 C 0.7569(3) 0.3976(3) 0.3899(3) 0.0602(10) Uani 1.0 2 d . . .
C56 C 0.7144(3) 0.3755(2) 0.3408(3) 0.0543(9) Uani 1.0 2 d . . .
C57 C 0.6589(3) 0.4414(3) 0.2844(2) 0.0495(8) Uani 1.0 2 d . . .
C58 C 0.6453(3) 0.5300(2) 0.27798(18) 0.0423(7) Uani 1.0 2 d . . .
C59 C 0.76125(19) 0.69774(17) 0.26741(14) 0.0304(6) Uani 1.0 2 d . . .
C60 C 0.7699(2) 0.78101(19) 0.26551(16) 0.0372(6) Uani 1.0 2 d . . .
C61 C 0.8408(3) 0.8321(2) 0.21387(18) 0.0414(7) Uani 1.0 2 d . . .
C62 C 0.9074(3) 0.7992(2) 0.16369(17) 0.0434(7) Uani 1.0 2 d . . .
C63 C 0.9024(3) 0.7157(3) 0.16711(18) 0.0442(7) Uani 1.0 2 d . . .
C64 C 0.8298(2) 0.6644(2) 0.21858(16) 0.0375(7) Uani 1.0 2 d . . .
C65 C 0.30476(18) 0.75727(17) 0.39460(14) 0.0283(6) Uani 1.0 2 d . . .
C66 C 0.27683(18) 0.84846(17) 0.40135(15) 0.0294(6) Uani 1.0 2 d . . .
C67 C 0.2888(3) 0.93025(19) 0.34026(16) 0.0393(7) Uani 1.0 2 d . . .
C68 C 0.2567(3) 1.01059(19) 0.34996(17) 0.0417(7) Uani 1.0 2 d . . .
C69 C 0.2139(3) 1.0105(2) 0.42118(18) 0.0433(7) Uani 1.0 2 d . . .
C70 C 0.2034(3) 0.9304(2) 0.48269(18) 0.0498(8) Uani 1.0 2 d . . .
C71 C 0.2336(3) 0.8501(2) 0.47253(17) 0.0431(7) Uani 1.0 2 d . . .
C72 C 0.2134(2) 0.72657(18) 0.38118(15) 0.0332(6) Uani 1.0 2 d . . .
C73 C 0.2080(3) 0.6355(2) 0.40955(18) 0.0420(7) Uani 1.0 2 d . . .
C74 C 0.1283(3) 0.6039(3) 0.3965(3) 0.0563(9) Uani 1.0 2 d . . .
C75 C 0.0518(3) 0.6643(3) 0.3548(3) 0.0625(11) Uani 1.0 2 d . . .
C76 C 0.0558(3) 0.7544(3) 0.3276(2) 0.0567(9) Uani 1.0 2 d . . .
C77 C 0.1360(3) 0.7860(3) 0.33973(17) 0.0421(7) Uani 1.0 2 d . . .
C78A C 0.4339(6) 0.8384(7) 0.1137(6) 0.0294(19) Uani 0.475(9) 2 d . . .
C78B C 0.4676(8) 0.8563(7) 0.1106(6) 0.048(3) Uani 0.525(9) 2 d . . .
C79A C 0.4011(15) 0.9380(10) 0.0985(9) 0.166(10) Uani 0.475(9) 2 d . . .
C79B C 0.3955(5) 0.9408(5) 0.0907(4) 0.0282(17) Uani 0.525(9) 2 d . . .
C80A C 0.5337(5) 0.8314(5) 0.0590(4) 0.046(3) Uani 0.475(9) 2 d . . .
C80B C 0.4633(7) 0.7954(6) 0.0711(4) 0.067(3) Uani 0.525(9) 2 d . . .
C82 C 0.2097(4) 0.6833(4) 0.1588(3) 0.0943(15) Uani 1.0 2 d . . .
C83 C 0.1751(3) 0.7675(3) 0.0919(3) 0.0718(12) Uani 1.0 2 d . . .
C84 C 0.1625(3) 0.8506(4) 0.0959(3) 0.0759(13) Uani 1.0 2 d . . .
C85 C 0.1287(4) 0.9274(4) 0.0347(4) 0.0803(13) Uani 1.0 2 d . . .
C86 C 0.1059(4) 0.9221(4) -0.0312(4) 0.0866(15) Uani 1.0 2 d . . .
C87 C 0.1170(4) 0.8431(4) -0.0363(4) 0.0860(14) Uani 1.0 2 d . . .
C88 C 0.1526(4) 0.7648(3) 0.0253(3) 0.0732(12) Uani 1.0 2 d . . .
C89 C 0.1498(6) 0.7814(4) -0.2228(4) 0.136(3) Uani 1.0 2 d . . .
C90 C 0.1346(4) 0.8767(3) -0.2740(3) 0.0791(13) Uani 1.0 2 d . . .
C91 C 0.0502(4) 0.9154(4) -0.3166(3) 0.0791(13) Uani 1.0 2 d . . .
C92 C 0.0375(4) 1.0065(4) -0.3630(3) 0.0815(13) Uani 1.0 2 d . . .
C93 C 0.1048(4) 1.0588(3) -0.3704(3) 0.0777(13) Uani 1.0 2 d . . .
C94 C 0.1886(4) 1.0214(4) -0.3292(3) 0.0783(13) Uani 1.0 2 d . . .
C95 C 0.2029(4) 0.9327(4) -0.2814(3) 0.0740(12) Uani 1.0 2 d . . .
H78A H 0.3794 0.8102 0.1069 0.041(17) Uiso 0.475(9) 2 d . . .
H7 H 0.6402 0.4919 0.7497 0.0340 Uiso 1.0 2 calc R . .
H8 H 0.5895 0.4203 0.6815 0.0352 Uiso 1.0 2 calc R . .
H9 H 0.5349 0.5059 0.5591 0.0333 Uiso 1.0 2 calc R . .
H13 H 0.9175 0.6860 0.8606 0.0432 Uiso 1.0 2 calc R . .
H15 H 0.6380 0.8169 0.8922 0.0400 Uiso 1.0 2 calc R . .
H17 H 0.5165 0.7380 0.7884 0.0384 Uiso 1.0 2 calc R . .
H19 H 0.3812 0.8096 0.9278 0.0552 Uiso 1.0 2 calc R . .
H20 H 0.3156 0.9577 0.9122 0.0648 Uiso 1.0 2 calc R . .
H21 H 0.3727 1.0759 0.8043 0.0690 Uiso 1.0 2 calc R . .
H22 H 0.4888 1.0472 0.7078 0.0694 Uiso 1.0 2 calc R . .
H23 H 0.5539 0.9000 0.7231 0.0569 Uiso 1.0 2 calc R . .
H25 H 0.5539 0.6602 0.9886 0.0551 Uiso 1.0 2 calc R . .
H26 H 0.4623 0.5574 1.0918 0.0724 Uiso 1.0 2 calc R . .
H27 H 0.3246 0.5101 1.0700 0.0781 Uiso 1.0 2 calc R . .
H28 H 0.2787 0.5629 0.9459 0.0772 Uiso 1.0 2 calc R . .
H29 H 0.3702 0.6651 0.8421 0.0615 Uiso 1.0 2 calc R . .
H30 H 0.8349 0.5403 0.7959 0.0348 Uiso 1.0 2 calc R . .
H32 H 1.0819 0.5925 0.7726 0.0459 Uiso 1.0 2 calc R . .
H33 H 1.2046 0.5120 0.8569 0.0518 Uiso 1.0 2 calc R . .
H34 H 1.1613 0.4032 0.9774 0.0548 Uiso 1.0 2 calc R . .
H35 H 0.9932 0.3738 1.0142 0.0551 Uiso 1.0 2 calc R . .
H36 H 0.8695 0.4550 0.9307 0.0456 Uiso 1.0 2 calc R . .
H38 H 0.9228 0.7523 0.6999 0.0487 Uiso 1.0 2 calc R . .
H39 H 0.9912 0.8108 0.5700 0.0557 Uiso 1.0 2 calc R . .
H40 H 1.0236 0.7228 0.4972 0.0582 Uiso 1.0 2 calc R . .
H41 H 0.9902 0.5757 0.5545 0.0630 Uiso 1.0 2 calc R . .
H42 H 0.9246 0.5156 0.6849 0.0517 Uiso 1.0 2 calc R . .
H43 H 0.9016 0.7824 0.9237 0.0753 Uiso 1.0 2 calc R . .
H44A H 0.8859 0.9033 0.8037 0.0853 Uiso 1.0 2 calc R . .
H44B H 0.8734 0.9416 0.8700 0.0853 Uiso 1.0 2 calc R . .
H44C H 0.7752 0.9403 0.8348 0.0853 Uiso 1.0 2 calc R . .
H45A H 0.7033 0.8500 0.9762 0.1067 Uiso 1.0 2 calc R . .
H45B H 0.8065 0.8538 1.0039 0.1067 Uiso 1.0 2 calc R . .
H45C H 0.7702 0.7591 1.0259 0.1067 Uiso 1.0 2 calc R . .
H48 H 0.6137 0.7504 0.1834 0.0421 Uiso 1.0 2 calc R . .
H50 H 0.3177 0.8242 0.2406 0.0433 Uiso 1.0 2 calc R . .
H52 H 0.6803 0.6445 0.3749 0.0368 Uiso 1.0 2 calc R . .
H54 H 0.7711 0.4997 0.4179 0.0591 Uiso 1.0 2 calc R . .
H55 H 0.7962 0.3525 0.4280 0.0723 Uiso 1.0 2 calc R . .
H56 H 0.7234 0.3149 0.3459 0.0652 Uiso 1.0 2 calc R . .
H57 H 0.6302 0.4264 0.2501 0.0594 Uiso 1.0 2 calc R . .
H58 H 0.6076 0.5753 0.2389 0.0507 Uiso 1.0 2 calc R . .
H60 H 0.7258 0.8032 0.3006 0.0446 Uiso 1.0 2 calc R . .
H61 H 0.8442 0.8896 0.2126 0.0497 Uiso 1.0 2 calc R . .
H62 H 0.9559 0.8343 0.1274 0.0521 Uiso 1.0 2 calc R . .
H63 H 0.9491 0.6924 0.1339 0.0530 Uiso 1.0 2 calc R . .
H64 H 0.8273 0.6066 0.2202 0.0450 Uiso 1.0 2 calc R . .
H65 H 0.3255 0.7130 0.4460 0.0340 Uiso 1.0 2 calc R . .
H67 H 0.3196 0.9311 0.2910 0.0471 Uiso 1.0 2 calc R . .
H68 H 0.2643 1.0658 0.3072 0.0500 Uiso 1.0 2 calc R . .
H69 H 0.1917 1.0655 0.4279 0.0520 Uiso 1.0 2 calc R . .
H70 H 0.1753 0.9300 0.5324 0.0598 Uiso 1.0 2 calc R . .
H71 H 0.2243 0.7952 0.5153 0.0517 Uiso 1.0 2 calc R . .
H73 H 0.2598 0.5939 0.4385 0.0503 Uiso 1.0 2 calc R . .
H74 H 0.1262 0.5412 0.4159 0.0676 Uiso 1.0 2 calc R . .
H75 H -0.0028 0.6433 0.3453 0.0751 Uiso 1.0 2 calc R . .
H76 H 0.0027 0.7960 0.3000 0.0680 Uiso 1.0 2 calc R . .
H77 H 0.1381 0.8487 0.3195 0.0505 Uiso 1.0 2 calc R . .
H79A H 0.4606 0.9696 0.0780 0.1989 Uiso 0.475(9) 2 calc R . .
H79B H 0.3702 0.9444 0.1471 0.1989 Uiso 0.475(9) 2 calc R . .
H79C H 0.3514 0.9638 0.0607 0.1989 Uiso 0.475(9) 2 calc R . .
H79D H 0.4167 0.9825 0.0383 0.0338 Uiso 0.525(9) 2 calc R . .
H79E H 0.3949 0.9679 0.1279 0.0338 Uiso 0.525(9) 2 calc R . .
H79F H 0.3271 0.9281 0.0926 0.0338 Uiso 0.525(9) 2 calc R . .
H80A H 0.5323 0.8852 0.0108 0.0553 Uiso 0.475(9) 2 calc R . .
H80B H 0.5391 0.7782 0.0470 0.0553 Uiso 0.475(9) 2 calc R . .
H80C H 0.5925 0.8264 0.0847 0.0553 Uiso 0.475(9) 2 calc R . .
H80D H 0.3926 0.7979 0.0638 0.0808 Uiso 0.525(9) 2 calc R . .
H80E H 0.4901 0.7338 0.1030 0.0808 Uiso 0.525(9) 2 calc R . .
H80F H 0.5043 0.8147 0.0205 0.0808 Uiso 0.525(9) 2 calc R . .
H82A H 0.1568 0.6441 0.1784 0.1132 Uiso 1.0 2 calc R . .
H82B H 0.2223 0.6991 0.2003 0.1132 Uiso 1.0 2 calc R . .
H82C H 0.2725 0.6519 0.1412 0.1132 Uiso 1.0 2 calc R . .
H84 H 0.1772 0.8552 0.1409 0.0911 Uiso 1.0 2 calc R . .
H85 H 0.1211 0.9842 0.0379 0.0963 Uiso 1.0 2 calc R . .
H86 H 0.0823 0.9751 -0.0726 0.1039 Uiso 1.0 2 calc R . .
H87 H 0.1011 0.8393 -0.0813 0.1031 Uiso 1.0 2 calc R . .
H88 H 0.1614 0.7086 0.0207 0.0879 Uiso 1.0 2 calc R . .
H89A H 0.1498 0.7755 -0.1695 0.1633 Uiso 1.0 2 calc R . .
H89B H 0.2152 0.7525 -0.2397 0.1633 Uiso 1.0 2 calc R . .
H89C H 0.0947 0.7523 -0.2251 0.1633 Uiso 1.0 2 calc R . .
H91 H 0.0019 0.8792 -0.3135 0.0949 Uiso 1.0 2 calc R . .
H92 H -0.0208 1.0320 -0.3902 0.0978 Uiso 1.0 2 calc R . .
H93 H 0.0957 1.1206 -0.4033 0.0932 Uiso 1.0 2 calc R . .
H94 H 0.2371 1.0584 -0.3344 0.0939 Uiso 1.0 2 calc R . .
H95 H 0.2601 0.9092 -0.2530 0.0888 Uiso 1.0 2 calc R . .
H78B H 0.5372 0.8742 0.0948 0.0552 Uiso 0.5245 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 2.2676(11) yes . .
Fe1 S2 2.2638(11) yes . .
Fe1 N1 1.980(2) yes . .
Fe1 C3 1.861(3) yes . .
Fe1 C4 1.791(3) yes . .
Fe1 C5 1.825(3) yes . .
S1 C1 1.743(3) yes . .
S2 C2 1.745(3) yes . .
O1 C3 1.100(4) yes . .
O2 C4 1.132(4) yes . .
O3 C5 1.136(4) yes . .
N1 C6 1.353(3) yes . .
N1 C10 1.358(4) yes . .
N2 C1 1.291(3) yes . .
N2 C11 1.426(4) yes . .
N3 C2 1.285(4) yes . .
N3 C46 1.430(3) yes . .
C1 C6 1.488(5) yes . .
C2 C10 1.488(3) yes . .
C6 C7 1.385(4) yes . .
C7 C8 1.382(5) yes . .
C8 C9 1.383(4) yes . .
C9 C10 1.388(4) yes . .
C11 C12 1.391(4) yes . .
C11 C16 1.404(4) yes . .
C12 C13 1.390(5) yes . .
C12 C30 1.526(4) yes . .
C13 C14 1.391(5) yes . .
C14 C15 1.390(5) yes . .
C14 C43 1.519(7) yes . .
C15 C16 1.391(5) yes . .
C16 C17 1.530(4) yes . .
C17 C18 1.528(4) yes . .
C17 C24 1.526(4) yes . .
C18 C19 1.373(5) yes . .
C18 C23 1.386(4) yes . .
C19 C20 1.396(5) yes . .
C20 C21 1.365(5) yes . .
C21 C22 1.375(6) yes . .
C22 C23 1.384(5) yes . .
C24 C25 1.389(5) yes . .
C24 C29 1.384(6) yes . .
C25 C26 1.400(5) yes . .
C26 C27 1.372(7) yes . .
C27 C28 1.364(7) yes . .
C28 C29 1.402(5) yes . .
C30 C31 1.523(4) yes . .
C30 C37 1.520(4) yes . .
C31 C32 1.392(4) yes . .
C31 C36 1.391(4) yes . .
C32 C33 1.389(5) yes . .
C33 C34 1.372(4) yes . .
C34 C35 1.385(5) yes . .
C35 C36 1.390(5) yes . .
C37 C38 1.390(5) yes . .
C37 C42 1.382(6) yes . .
C38 C39 1.395(4) yes . .
C39 C40 1.374(6) yes . .
C40 C41 1.370(6) yes . .
C41 C42 1.396(5) yes . .
C43 C44 1.538(5) yes . .
C43 C45 1.521(7) yes . .
C46 C47 1.404(4) yes . .
C46 C51 1.405(4) yes . .
C47 C48 1.389(4) yes . .
C47 C52 1.526(4) yes . .
C48 C49 1.386(4) yes . .
C49 C50 1.393(4) yes . .
C49 C78A 1.558(11) yes . .
C49 C78B 1.551(10) yes . .
C50 C51 1.390(4) yes . .
C51 C65 1.531(4) yes . .
C52 C53 1.516(5) yes . .
C52 C59 1.533(4) yes . .
C53 C54 1.392(4) yes . .
C53 C58 1.374(6) yes . .
C54 C55 1.375(6) yes . .
C55 C56 1.377(7) yes . .
C56 C57 1.381(5) yes . .
C57 C58 1.394(6) yes . .
C59 C60 1.389(5) yes . .
C59 C64 1.387(5) yes . .
C60 C61 1.378(4) yes . .
C61 C62 1.389(5) yes . .
C62 C63 1.369(6) yes . .
C63 C64 1.395(4) yes . .
C65 C66 1.529(5) yes . .
C65 C72 1.525(5) yes . .
C66 C67 1.390(4) yes . .
C66 C71 1.383(5) yes . .
C67 C68 1.386(5) yes . .
C68 C69 1.373(5) yes . .
C69 C70 1.372(4) yes . .
C70 C71 1.388(6) yes . .
C72 C73 1.387(5) yes . .
C72 C77 1.389(4) yes . .
C73 C74 1.388(6) yes . .
C74 C75 1.388(5) yes . .
C75 C76 1.370(7) yes . .
C76 C77 1.386(6) yes . .
C78A C79A 1.533(19) yes . .
C78A C80A 1.562(11) yes . .
C78B C79B 1.481(12) yes . .
C78B C80B 1.497(18) yes . .
C82 C83 1.510(6) yes . .
C83 C84 1.381(8) yes . .
C83 C88 1.376(9) yes . .
C84 C85 1.386(7) yes . .
C85 C86 1.385(10) yes . .
C86 C87 1.325(9) yes . .
C87 C88 1.410(6) yes . .
C89 C90 1.467(7) yes . .
C90 C91 1.409(7) yes . .
C90 C95 1.384(8) yes . .
C91 C92 1.391(7) yes . .
C92 C93 1.328(8) yes . .
C93 C94 1.387(7) yes . .
C94 C95 1.367(7) yes . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C17 H17 1.000 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 1.000 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 1.000 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C52 H52 1.000 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 1.000 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C78A H78A 1.000(12) no . .
C78B H78B 1.000 no . .
C79A H79A 0.980 no . .
C79A H79B 0.980 no . .
C79A H79C 0.980 no . .
C79B H79D 0.980 no . .
C79B H79E 0.980 no . .
C79B H79F 0.980 no . .
C80A H80A 0.980 no . .
C80A H80B 0.980 no . .
C80A H80C 0.980 no . .
C80B H80D 0.980 no . .
C80B H80E 0.980 no . .
C80B H80F 0.980 no . .
C82 H82A 0.980 no . .
C82 H82B 0.980 no . .
C82 H82C 0.980 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C86 H86 0.950 no . .
C87 H87 0.950 no . .
C88 H88 0.950 no . .
C89 H89A 0.980 no . .
C89 H89B 0.980 no . .
C89 H89C 0.980 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C93 H93 0.950 no . .
C94 H94 0.950 no . .
C95 H95 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 S2 173.39(3) yes . . .
S1 Fe1 N1 86.73(7) yes . . .
S1 Fe1 C3 90.51(11) yes . . .
S1 Fe1 C4 93.98(11) yes . . .
S1 Fe1 C5 89.49(12) yes . . .
S2 Fe1 N1 87.05(8) yes . . .
S2 Fe1 C3 87.04(11) yes . . .
S2 Fe1 C4 92.25(11) yes . . .
S2 Fe1 C5 92.41(12) yes . . .
N1 Fe1 C3 87.88(10) yes . . .
N1 Fe1 C4 179.26(13) yes . . .
N1 Fe1 C5 86.99(10) yes . . .
C3 Fe1 C4 92.30(12) yes . . .
C3 Fe1 C5 174.86(13) yes . . .
C4 Fe1 C5 92.82(12) yes . . .
Fe1 S1 C1 98.03(11) yes . . .
Fe1 S2 C2 98.20(10) yes . . .
Fe1 N1 C6 120.2(2) yes . . .
Fe1 N1 C10 120.12(14) yes . . .
C6 N1 C10 119.6(2) yes . . .
C1 N2 C11 117.1(2) yes . . .
C2 N3 C46 117.6(2) yes . . .
S1 C1 N2 125.0(3) yes . . .
S1 C1 C6 117.14(16) yes . . .
N2 C1 C6 117.8(2) yes . . .
S2 C2 N3 123.57(17) yes . . .
S2 C2 C10 117.6(3) yes . . .
N3 C2 C10 118.8(3) yes . . .
Fe1 C3 O1 171.9(4) yes . . .
Fe1 C4 O2 178.6(3) yes . . .
Fe1 C5 O3 174.7(3) yes . . .
N1 C6 C1 116.9(3) yes . . .
N1 C6 C7 121.5(3) yes . . .
C1 C6 C7 121.6(3) yes . . .
C6 C7 C8 119.1(3) yes . . .
C7 C8 C9 119.4(3) yes . . .
C8 C9 C10 119.5(3) yes . . .
N1 C10 C2 116.9(2) yes . . .
N1 C10 C9 120.8(3) yes . . .
C2 C10 C9 122.3(3) yes . . .
N2 C11 C12 118.0(3) yes . . .
N2 C11 C16 121.4(3) yes . . .
C12 C11 C16 120.7(3) yes . . .
C11 C12 C13 119.1(3) yes . . .
C11 C12 C30 119.7(3) yes . . .
C13 C12 C30 121.2(3) yes . . .
C12 C13 C14 121.8(3) yes . . .
C13 C14 C15 117.8(4) yes . . .
C13 C14 C43 119.8(3) yes . . .
C15 C14 C43 122.3(3) yes . . .
C14 C15 C16 122.3(3) yes . . .
C11 C16 C15 118.2(3) yes . . .
C11 C16 C17 120.4(3) yes . . .
C15 C16 C17 121.3(3) yes . . .
C16 C17 C18 112.1(3) yes . . .
C16 C17 C24 112.0(2) yes . . .
C18 C17 C24 112.2(3) yes . . .
C17 C18 C19 123.2(3) yes . . .
C17 C18 C23 118.5(3) yes . . .
C19 C18 C23 118.3(3) yes . . .
C18 C19 C20 120.7(3) yes . . .
C19 C20 C21 120.2(4) yes . . .
C20 C21 C22 119.8(4) yes . . .
C21 C22 C23 119.8(3) yes . . .
C18 C23 C22 121.1(3) yes . . .
C17 C24 C25 122.1(3) yes . . .
C17 C24 C29 119.8(3) yes . . .
C25 C24 C29 117.9(3) yes . . .
C24 C25 C26 120.8(4) yes . . .
C25 C26 C27 120.1(4) yes . . .
C26 C27 C28 120.0(4) yes . . .
C27 C28 C29 120.1(5) yes . . .
C24 C29 C28 121.0(4) yes . . .
C12 C30 C31 111.6(3) yes . . .
C12 C30 C37 113.2(2) yes . . .
C31 C30 C37 112.8(2) yes . . .
C30 C31 C32 123.3(2) yes . . .
C30 C31 C36 118.7(3) yes . . .
C32 C31 C36 118.0(3) yes . . .
C31 C32 C33 120.8(3) yes . . .
C32 C33 C34 120.6(3) yes . . .
C33 C34 C35 119.6(3) yes . . .
C34 C35 C36 119.9(3) yes . . .
C31 C36 C35 121.1(3) yes . . .
C30 C37 C38 122.6(3) yes . . .
C30 C37 C42 119.5(3) yes . . .
C38 C37 C42 118.0(3) yes . . .
C37 C38 C39 120.9(4) yes . . .
C38 C39 C40 120.2(3) yes . . .
C39 C40 C41 119.5(3) yes . . .
C40 C41 C42 120.4(4) yes . . .
C37 C42 C41 120.9(4) yes . . .
C14 C43 C44 110.4(4) yes . . .
C14 C43 C45 112.8(4) yes . . .
C44 C43 C45 110.7(4) yes . . .
N3 C46 C47 117.7(2) yes . . .
N3 C46 C51 122.2(2) yes . . .
C47 C46 C51 119.9(2) yes . . .
C46 C47 C48 119.0(3) yes . . .
C46 C47 C52 120.7(2) yes . . .
C48 C47 C52 120.3(3) yes . . .
C47 C48 C49 122.4(3) yes . . .
C48 C49 C50 117.5(3) yes . . .
C48 C49 C78A 127.0(4) yes . . .
C48 C49 C78B 114.0(5) yes . . .
C50 C49 C78A 115.0(4) yes . . .
C50 C49 C78B 127.4(5) yes . . .
C49 C50 C51 122.4(3) yes . . .
C46 C51 C50 118.7(3) yes . . .
C46 C51 C65 121.2(2) yes . . .
C50 C51 C65 120.0(3) yes . . .
C47 C52 C53 112.2(3) yes . . .
C47 C52 C59 110.77(18) yes . . .
C53 C52 C59 112.4(3) yes . . .
C52 C53 C54 118.4(4) yes . . .
C52 C53 C58 122.9(3) yes . . .
C54 C53 C58 118.6(3) yes . . .
C53 C54 C55 121.0(4) yes . . .
C54 C55 C56 119.9(4) yes . . .
C55 C56 C57 120.1(4) yes . . .
C56 C57 C58 119.6(4) yes . . .
C53 C58 C57 120.8(3) yes . . .
C52 C59 C60 118.6(3) yes . . .
C52 C59 C64 123.1(3) yes . . .
C60 C59 C64 118.4(3) yes . . .
C59 C60 C61 121.5(3) yes . . .
C60 C61 C62 119.7(4) yes . . .
C61 C62 C63 119.3(3) yes . . .
C62 C63 C64 121.1(3) yes . . .
C59 C64 C63 119.9(4) yes . . .
C51 C65 C66 115.0(2) yes . . .
C51 C65 C72 109.9(3) yes . . .
C66 C65 C72 111.8(2) yes . . .
C65 C66 C67 124.6(3) yes . . .
C65 C66 C71 117.8(3) yes . . .
C67 C66 C71 117.6(3) yes . . .
C66 C67 C68 121.2(3) yes . . .
C67 C68 C69 120.1(3) yes . . .
C68 C69 C70 119.6(4) yes . . .
C69 C70 C71 120.2(4) yes . . .
C66 C71 C70 121.2(3) yes . . .
C65 C72 C73 119.0(3) yes . . .
C65 C72 C77 122.8(3) yes . . .
C73 C72 C77 118.1(4) yes . . .
C72 C73 C74 121.3(3) yes . . .
C73 C74 C75 119.7(4) yes . . .
C74 C75 C76 119.4(5) yes . . .
C75 C76 C77 121.0(3) yes . . .
C72 C77 C76 120.5(4) yes . . .
C49 C78A C79A 104.6(11) yes . . .
C49 C78A C80A 106.9(6) yes . . .
C79A C78A C80A 107.1(9) yes . . .
C49 C78B C79B 115.4(8) yes . . .
C49 C78B C80B 104.9(7) yes . . .
C79B C78B C80B 117.3(9) yes . . .
C82 C83 C84 120.9(6) yes . . .
C82 C83 C88 121.8(5) yes . . .
C84 C83 C88 117.3(4) yes . . .
C83 C84 C85 120.5(6) yes . . .
C84 C85 C86 120.7(6) yes . . .
C85 C86 C87 120.0(5) yes . . .
C86 C87 C88 119.6(6) yes . . .
C83 C88 C87 121.9(5) yes . . .
C89 C90 C91 121.9(6) yes . . .
C89 C90 C95 120.8(6) yes . . .
C91 C90 C95 117.3(4) yes . . .
C90 C91 C92 120.1(6) yes . . .
C91 C92 C93 121.7(5) yes . . .
C92 C93 C94 118.8(5) yes . . .
C93 C94 C95 121.5(6) yes . . .
C90 C95 C94 120.6(5) yes . . .
C6 C7 H7 120.444 no . . .
C8 C7 H7 120.424 no . . .
C7 C8 H8 120.286 no . . .
C9 C8 H8 120.277 no . . .
C8 C9 H9 120.219 no . . .
C10 C9 H9 120.234 no . . .
C12 C13 H13 119.109 no . . .
C14 C13 H13 119.108 no . . .
C14 C15 H15 118.862 no . . .
C16 C15 H15 118.850 no . . .
C16 C17 H17 106.661 no . . .
C18 C17 H17 106.665 no . . .
C24 C17 H17 106.663 no . . .
C18 C19 H19 119.647 no . . .
C20 C19 H19 119.649 no . . .
C19 C20 H20 119.916 no . . .
C21 C20 H20 119.915 no . . .
C20 C21 H21 120.086 no . . .
C22 C21 H21 120.080 no . . .
C21 C22 H22 120.086 no . . .
C23 C22 H22 120.068 no . . .
C18 C23 H23 119.465 no . . .
C22 C23 H23 119.463 no . . .
C24 C25 H25 119.596 no . . .
C26 C25 H25 119.611 no . . .
C25 C26 H26 119.929 no . . .
C27 C26 H26 119.927 no . . .
C26 C27 H27 119.987 no . . .
C28 C27 H27 120.005 no . . .
C27 C28 H28 119.945 no . . .
C29 C28 H28 119.943 no . . .
C24 C29 H29 119.470 no . . .
C28 C29 H29 119.486 no . . .
C12 C30 H30 106.201 no . . .
C31 C30 H30 106.206 no . . .
C37 C30 H30 106.211 no . . .
C31 C32 H32 119.620 no . . .
C33 C32 H32 119.627 no . . .
C32 C33 H33 119.692 no . . .
C34 C33 H33 119.689 no . . .
C33 C34 H34 120.200 no . . .
C35 C34 H34 120.222 no . . .
C34 C35 H35 120.038 no . . .
C36 C35 H35 120.028 no . . .
C31 C36 H36 119.462 no . . .
C35 C36 H36 119.453 no . . .
C37 C38 H38 119.554 no . . .
C39 C38 H38 119.548 no . . .
C38 C39 H39 119.878 no . . .
C40 C39 H39 119.893 no . . .
C39 C40 H40 120.231 no . . .
C41 C40 H40 120.240 no . . .
C40 C41 H41 119.773 no . . .
C42 C41 H41 119.779 no . . .
C37 C42 H42 119.536 no . . .
C41 C42 H42 119.542 no . . .
C14 C43 H43 107.544 no . . .
C44 C43 H43 107.532 no . . .
C45 C43 H43 107.528 no . . .
C43 C44 H44A 109.466 no . . .
C43 C44 H44B 109.471 no . . .
C43 C44 H44C 109.467 no . . .
H44A C44 H44B 109.476 no . . .
H44A C44 H44C 109.469 no . . .
H44B C44 H44C 109.478 no . . .
C43 C45 H45A 109.472 no . . .
C43 C45 H45B 109.475 no . . .
C43 C45 H45C 109.479 no . . .
H45A C45 H45B 109.467 no . . .
H45A C45 H45C 109.471 no . . .
H45B C45 H45C 109.464 no . . .
C47 C48 H48 118.799 no . . .
C49 C48 H48 118.808 no . . .
C49 C50 H50 118.820 no . . .
C51 C50 H50 118.811 no . . .
C47 C52 H52 107.028 no . . .
C53 C52 H52 107.028 no . . .
C59 C52 H52 107.029 no . . .
C53 C54 H54 119.488 no . . .
C55 C54 H54 119.485 no . . .
C54 C55 H55 120.048 no . . .
C56 C55 H55 120.051 no . . .
C55 C56 H56 119.968 no . . .
C57 C56 H56 119.960 no . . .
C56 C57 H57 120.209 no . . .
C58 C57 H57 120.208 no . . .
C53 C58 H58 119.598 no . . .
C57 C58 H58 119.591 no . . .
C59 C60 H60 119.249 no . . .
C61 C60 H60 119.247 no . . .
C60 C61 H61 120.137 no . . .
C62 C61 H61 120.138 no . . .
C61 C62 H62 120.337 no . . .
C63 C62 H62 120.341 no . . .
C62 C63 H63 119.457 no . . .
C64 C63 H63 119.461 no . . .
C59 C64 H64 120.039 no . . .
C63 C64 H64 120.037 no . . .
C51 C65 H65 106.511 no . . .
C66 C65 H65 106.512 no . . .
C72 C65 H65 106.513 no . . .
C66 C67 H67 119.392 no . . .
C68 C67 H67 119.391 no . . .
C67 C68 H68 119.938 no . . .
C69 C68 H68 119.946 no . . .
C68 C69 H69 120.192 no . . .
C70 C69 H69 120.176 no . . .
C69 C70 H70 119.900 no . . .
C71 C70 H70 119.906 no . . .
C66 C71 H71 119.373 no . . .
C70 C71 H71 119.380 no . . .
C72 C73 H73 119.334 no . . .
C74 C73 H73 119.326 no . . .
C73 C74 H74 120.161 no . . .
C75 C74 H74 120.181 no . . .
C74 C75 H75 120.319 no . . .
C76 C75 H75 120.315 no . . .
C75 C76 H76 119.514 no . . .
C77 C76 H76 119.516 no . . .
C72 C77 H77 119.740 no . . .
C76 C77 H77 119.754 no . . .
C49 C78A H78A 112.6(7) no . . .
C79A C78A H78A 112.6(10) no . . .
C80A C78A H78A 112.6(11) no . . .
C49 C78B H78B 106.105 no . . .
C79B C78B H78B 106.104 no . . .
C80B C78B H78B 106.112 no . . .
C78A C79A H79A 109.475 no . . .
C78A C79A H79B 109.473 no . . .
C78A C79A H79C 109.484 no . . .
H79A C79A H79B 109.460 no . . .
H79A C79A H79C 109.470 no . . .
H79B C79A H79C 109.465 no . . .
C78B C79B H79D 109.473 no . . .
C78B C79B H79E 109.477 no . . .
C78B C79B H79F 109.473 no . . .
H79D C79B H79E 109.470 no . . .
H79D C79B H79F 109.468 no . . .
H79E C79B H79F 109.466 no . . .
C78A C80A H80A 109.477 no . . .
C78A C80A H80B 109.472 no . . .
C78A C80A H80C 109.482 no . . .
H80A C80A H80B 109.460 no . . .
H80A C80A H80C 109.469 no . . .
H80B C80A H80C 109.467 no . . .
C78B C80B H80D 109.475 no . . .
C78B C80B H80E 109.467 no . . .
C78B C80B H80F 109.469 no . . .
H80D C80B H80E 109.472 no . . .
H80D C80B H80F 109.474 no . . .
H80E C80B H80F 109.470 no . . .
C83 C82 H82A 109.473 no . . .
C83 C82 H82B 109.461 no . . .
C83 C82 H82C 109.465 no . . .
H82A C82 H82B 109.474 no . . .
H82A C82 H82C 109.477 no . . .
H82B C82 H82C 109.479 no . . .
C83 C84 H84 119.752 no . . .
C85 C84 H84 119.770 no . . .
C84 C85 H85 119.648 no . . .
C86 C85 H85 119.658 no . . .
C85 C86 H86 120.005 no . . .
C87 C86 H86 120.001 no . . .
C86 C87 H87 120.181 no . . .
C88 C87 H87 120.184 no . . .
C83 C88 H88 119.045 no . . .
C87 C88 H88 119.029 no . . .
C90 C89 H89A 109.471 no . . .
C90 C89 H89B 109.473 no . . .
C90 C89 H89C 109.482 no . . .
H89A C89 H89B 109.464 no . . .
H89A C89 H89C 109.472 no . . .
H89B C89 H89C 109.466 no . . .
C90 C91 H91 119.976 no . . .
C92 C91 H91 119.962 no . . .
C91 C92 H92 119.142 no . . .
C93 C92 H92 119.139 no . . .
C92 C93 H93 120.595 no . . .
C94 C93 H93 120.615 no . . .
C93 C94 H94 119.255 no . . .
C95 C94 H94 119.252 no . . .
C90 C95 H95 119.698 no . . .
C94 C95 H95 119.695 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 C6 3.43(12) no . . . .
S1 Fe1 N1 C10 -174.17(13) no . . . .
N1 Fe1 S1 C1 -6.80(6) no . . . .
C3 Fe1 S1 C1 -94.64(10) no . . . .
C4 Fe1 S1 C1 173.01(9) no . . . .
C5 Fe1 S1 C1 80.22(9) no . . . .
S2 Fe1 N1 C6 -178.80(13) no . . . .
S2 Fe1 N1 C10 3.60(12) no . . . .
N1 Fe1 S2 C2 -3.53(6) no . . . .
C3 Fe1 S2 C2 84.49(9) no . . . .
C4 Fe1 S2 C2 176.69(9) no . . . .
C5 Fe1 S2 C2 -90.39(9) no . . . .
C3 Fe1 N1 C6 94.06(16) no . . . .
C3 Fe1 N1 C10 -83.54(16) no . . . .
C5 Fe1 N1 C6 -86.23(17) no . . . .
C5 Fe1 N1 C10 96.17(17) no . . . .
Fe1 S1 C1 N2 -170.24(17) no . . . .
Fe1 S1 C1 C6 10.32(15) no . . . .
Fe1 S2 C2 N3 -174.09(17) no . . . .
Fe1 S2 C2 C10 3.76(16) no . . . .
Fe1 N1 C6 C1 2.6(3) no . . . .
Fe1 N1 C6 C7 -175.75(13) no . . . .
Fe1 N1 C10 C2 -2.0(3) no . . . .
Fe1 N1 C10 C9 176.02(13) no . . . .
C6 N1 C10 C2 -179.59(17) no . . . .
C6 N1 C10 C9 -1.6(3) no . . . .
C10 N1 C6 C1 -179.80(17) no . . . .
C10 N1 C6 C7 1.9(3) no . . . .
C1 N2 C11 C12 -100.3(3) no . . . .
C1 N2 C11 C16 81.4(3) no . . . .
C11 N2 C1 S1 -2.2(3) no . . . .
C11 N2 C1 C6 177.24(17) no . . . .
C2 N3 C46 C47 95.0(3) no . . . .
C2 N3 C46 C51 -89.3(3) no . . . .
C46 N3 C2 S2 5.7(3) no . . . .
C46 N3 C2 C10 -172.07(17) no . . . .
S1 C1 C6 N1 -9.6(3) no . . . .
S1 C1 C6 C7 168.73(15) no . . . .
N2 C1 C6 N1 170.92(19) no . . . .
N2 C1 C6 C7 -10.7(4) no . . . .
S2 C2 C10 N1 -1.8(3) no . . . .
S2 C2 C10 C9 -179.71(14) no . . . .
N3 C2 C10 N1 176.20(19) no . . . .
N3 C2 C10 C9 -1.8(4) no . . . .
N1 C6 C7 C8 -0.5(4) no . . . .
C1 C6 C7 C8 -178.75(19) no . . . .
C6 C7 C8 C9 -1.1(4) no . . . .
C7 C8 C9 C10 1.4(4) no . . . .
C8 C9 C10 N1 -0.0(4) no . . . .
C8 C9 C10 C2 177.86(19) no . . . .
N2 C11 C12 C13 178.61(16) no . . . .
N2 C11 C12 C30 0.9(3) no . . . .
N2 C11 C16 C15 -178.47(16) no . . . .
N2 C11 C16 C17 2.7(3) no . . . .
C12 C11 C16 C15 3.3(3) no . . . .
C12 C11 C16 C17 -175.55(17) no . . . .
C16 C11 C12 C13 -3.1(3) no . . . .
C16 C11 C12 C30 179.20(16) no . . . .
C11 C12 C13 C14 0.5(4) no . . . .
C11 C12 C30 C31 -145.77(19) no . . . .
C11 C12 C30 C37 85.7(3) no . . . .
C13 C12 C30 C31 36.6(3) no . . . .
C13 C12 C30 C37 -92.0(3) no . . . .
C30 C12 C13 C14 178.22(18) no . . . .
C12 C13 C14 C15 1.7(4) no . . . .
C12 C13 C14 C43 -175.72(19) no . . . .
C13 C14 C15 C16 -1.5(4) no . . . .
C13 C14 C43 C44 100.4(3) no . . . .
C13 C14 C43 C45 -135.1(3) no . . . .
C15 C14 C43 C44 -76.9(4) no . . . .
C15 C14 C43 C45 47.6(4) no . . . .
C43 C14 C15 C16 175.9(3) no . . . .
C14 C15 C16 C11 -1.0(3) no . . . .
C14 C15 C16 C17 177.84(19) no . . . .
C11 C16 C17 C18 -149.78(19) no . . . .
C11 C16 C17 C24 83.0(3) no . . . .
C15 C16 C17 C18 31.4(3) no . . . .
C15 C16 C17 C24 -95.8(3) no . . . .
C16 C17 C18 C19 -116.0(3) no . . . .
C16 C17 C18 C23 62.7(4) no . . . .
C16 C17 C24 C25 39.6(4) no . . . .
C16 C17 C24 C29 -145.3(3) no . . . .
C18 C17 C24 C25 -87.6(3) no . . . .
C18 C17 C24 C29 87.5(4) no . . . .
C24 C17 C18 C19 11.1(5) no . . . .
C24 C17 C18 C23 -170.2(3) no . . . .
C17 C18 C19 C20 177.0(3) no . . . .
C17 C18 C23 C22 -177.0(3) no . . . .
C19 C18 C23 C22 1.8(5) no . . . .
C23 C18 C19 C20 -1.7(5) no . . . .
C18 C19 C20 C21 -0.1(6) no . . . .
C19 C20 C21 C22 1.9(6) no . . . .
C20 C21 C22 C23 -1.9(7) no . . . .
C21 C22 C23 C18 -0.0(6) no . . . .
C17 C24 C25 C26 175.6(3) no . . . .
C17 C24 C29 C28 -175.5(3) no . . . .
C25 C24 C29 C28 -0.2(5) no . . . .
C29 C24 C25 C26 0.4(5) no . . . .
C24 C25 C26 C27 -0.5(5) no . . . .
C25 C26 C27 C28 0.4(6) no . . . .
C26 C27 C28 C29 -0.2(6) no . . . .
C27 C28 C29 C24 0.1(6) no . . . .
C12 C30 C31 C32 -105.6(3) no . . . .
C12 C30 C31 C36 73.1(3) no . . . .
C12 C30 C37 C38 32.3(4) no . . . .
C12 C30 C37 C42 -149.1(3) no . . . .
C31 C30 C37 C38 -95.7(3) no . . . .
C31 C30 C37 C42 83.0(4) no . . . .
C37 C30 C31 C32 23.2(4) no . . . .
C37 C30 C31 C36 -158.2(3) no . . . .
C30 C31 C32 C33 178.1(3) no . . . .
C30 C31 C36 C35 -178.4(3) no . . . .
C32 C31 C36 C35 0.2(5) no . . . .
C36 C31 C32 C33 -0.6(5) no . . . .
C31 C32 C33 C34 0.4(6) no . . . .
C32 C33 C34 C35 0.1(6) no . . . .
C33 C34 C35 C36 -0.4(6) no . . . .
C34 C35 C36 C31 0.2(6) no . . . .
C30 C37 C38 C39 177.5(3) no . . . .
C30 C37 C42 C41 -178.2(3) no . . . .
C38 C37 C42 C41 0.5(5) no . . . .
C42 C37 C38 C39 -1.2(4) no . . . .
C37 C38 C39 C40 1.1(5) no . . . .
C38 C39 C40 C41 -0.5(5) no . . . .
C39 C40 C41 C42 -0.2(5) no . . . .
C40 C41 C42 C37 0.1(5) no . . . .
N3 C46 C47 C48 175.6(3) no . . . .
N3 C46 C47 C52 -4.1(4) no . . . .
N3 C46 C51 C50 -172.2(3) no . . . .
N3 C46 C51 C65 7.4(5) no . . . .
C47 C46 C51 C50 3.4(5) no . . . .
C47 C46 C51 C65 -177.0(3) no . . . .
C51 C46 C47 C48 -0.2(5) no . . . .
C51 C46 C47 C52 -179.9(3) no . . . .
C46 C47 C48 C49 -2.6(5) no . . . .
C46 C47 C52 C53 89.8(4) no . . . .
C46 C47 C52 C59 -143.7(3) no . . . .
C48 C47 C52 C53 -89.9(3) no . . . .
C48 C47 C52 C59 36.6(4) no . . . .
C52 C47 C48 C49 177.1(3) no . . . .
C47 C48 C49 C50 2.0(5) no . . . .
C47 C48 C49 C78A -169.7(3) no . . . .
C47 C48 C49 C78B 170.7(3) no . . . .
C48 C49 C50 C51 1.4(5) no . . . .
C48 C49 C78A C79A -120.7(5) no . . . .
C48 C49 C78A C80A -7.4(11) no . . . .
C48 C49 C78B C79B -145.2(7) no . . . .
C48 C49 C78B C80B 84.1(7) no . . . .
C50 C49 C78A C79A 67.4(6) no . . . .
C50 C49 C78A C80A -179.2(5) no . . . .
C78A C49 C50 C51 174.1(6) no . . . .
C50 C49 C78B C79B 22.2(13) no . . . .
C50 C49 C78B C80B -108.5(7) no . . . .
C78B C49 C50 C51 -165.6(7) no . . . .
C78A C49 C78B C79B 82.3(16) no . . . .
C78A C49 C78B C80B -48.4(15) no . . . .
C78B C49 C78A C79A -63.2(16) no . . . .
C78B C49 C78A C80A 50.2(13) no . . . .
C49 C50 C51 C46 -4.1(5) no . . . .
C49 C50 C51 C65 176.3(3) no . . . .
C46 C51 C65 C66 107.8(3) no . . . .
C46 C51 C65 C72 -124.9(3) no . . . .
C50 C51 C65 C66 -72.6(4) no . . . .
C50 C51 C65 C72 54.7(4) no . . . .
C47 C52 C53 C54 -145.5(2) no . . . .
C47 C52 C53 C58 37.0(3) no . . . .
C47 C52 C59 C60 63.0(4) no . . . .
C47 C52 C59 C64 -115.6(3) no . . . .
C53 C52 C59 C60 -170.6(2) no . . . .
C53 C52 C59 C64 10.8(4) no . . . .
C59 C52 C53 C54 88.9(3) no . . . .
C59 C52 C53 C58 -88.6(3) no . . . .
C52 C53 C54 C55 -178.1(2) no . . . .
C52 C53 C58 C57 178.6(2) no . . . .
C54 C53 C58 C57 1.1(4) no . . . .
C58 C53 C54 C55 -0.5(4) no . . . .
C53 C54 C55 C56 -0.6(5) no . . . .
C54 C55 C56 C57 1.3(5) no . . . .
C55 C56 C57 C58 -0.7(5) no . . . .
C56 C57 C58 C53 -0.5(5) no . . . .
C52 C59 C60 C61 -175.3(2) no . . . .
C52 C59 C64 C63 176.1(2) no . . . .
C60 C59 C64 C63 -2.5(4) no . . . .
C64 C59 C60 C61 3.4(4) no . . . .
C59 C60 C61 C62 -1.7(5) no . . . .
C60 C61 C62 C63 -0.9(5) no . . . .
C61 C62 C63 C64 1.8(5) no . . . .
C62 C63 C64 C59 -0.1(5) no . . . .
C51 C65 C66 C67 31.4(4) no . . . .
C51 C65 C66 C71 -150.8(2) no . . . .
C51 C65 C72 C73 81.8(3) no . . . .
C51 C65 C72 C77 -96.4(3) no . . . .
C66 C65 C72 C73 -149.2(2) no . . . .
C66 C65 C72 C77 32.6(4) no . . . .
C72 C65 C66 C67 -94.9(3) no . . . .
C72 C65 C66 C71 82.9(3) no . . . .
C65 C66 C67 C68 176.5(3) no . . . .
C65 C66 C71 C70 -178.1(3) no . . . .
C67 C66 C71 C70 -0.1(5) no . . . .
C71 C66 C67 C68 -1.3(5) no . . . .
C66 C67 C68 C69 1.3(5) no . . . .
C67 C68 C69 C70 0.2(5) no . . . .
C68 C69 C70 C71 -1.5(6) no . . . .
C69 C70 C71 C66 1.5(6) no . . . .
C65 C72 C73 C74 -177.6(3) no . . . .
C65 C72 C77 C76 178.5(3) no . . . .
C73 C72 C77 C76 0.2(5) no . . . .
C77 C72 C73 C74 0.7(5) no . . . .
C72 C73 C74 C75 -0.6(6) no . . . .
C73 C74 C75 C76 -0.4(6) no . . . .
C74 C75 C76 C77 1.3(6) no . . . .
C75 C76 C77 C72 -1.3(6) no . . . .
C82 C83 C84 C85 -178.7(4) no . . . .
C82 C83 C88 C87 177.9(4) no . . . .
C84 C83 C88 C87 -0.8(6) no . . . .
C88 C83 C84 C85 -0.0(6) no . . . .
C83 C84 C85 C86 0.7(6) no . . . .
C84 C85 C86 C87 -0.5(7) no . . . .
C85 C86 C87 C88 -0.3(7) no . . . .
C86 C87 C88 C83 1.0(7) no . . . .
C89 C90 C91 C92 178.6(5) no . . . .
C89 C90 C95 C94 179.8(5) no . . . .
C91 C90 C95 C94 -1.0(8) no . . . .
C95 C90 C91 C92 -0.6(8) no . . . .
C90 C91 C92 C93 1.9(9) no . . . .
C91 C92 C93 C94 -1.4(9) no . . . .
C92 C93 C94 C95 -0.2(8) no . . . .
C93 C94 C95 C90 1.5(8) 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 C11 2.945(3) no . .
S1 C16 3.362(3) no . .
S1 C38 3.563(4) no . .
S2 O1 3.540(3) no . .
S2 C46 2.921(4) no . .
S2 C51 3.444(4) no . .
S2 C66 3.586(3) no . .
O1 N1 3.453(4) no . .
O1 C4 3.552(4) no . .
O1 C40 3.186(5) no . .
O1 C41 3.409(5) no . .
O2 C3 3.538(4) no . .
O2 C5 3.511(4) no . .
O3 N1 3.414(3) no . .
O3 C4 3.584(4) no . .
N1 N2 3.575(4) no . .
N1 N3 3.587(4) no . .
N1 C8 2.765(4) no . .
N2 C7 2.825(5) no . .
N2 C17 2.923(4) no . .
N2 C24 3.460(4) no . .
N2 C30 2.816(4) no . .
N2 C37 3.395(4) no . .
N3 C9 2.851(3) no . .
N3 C52 2.850(3) no . .
N3 C53 3.444(4) no . .
N3 C65 2.968(3) no . .
C1 C5 3.386(4) no . .
C1 C12 3.231(4) no . .
C1 C16 3.143(5) no . .
C1 C17 3.341(4) no . .
C1 C30 3.474(4) no . .
C1 C37 3.495(4) no . .
C2 C3 3.415(5) no . .
C2 C47 3.203(4) no . .
C2 C51 3.221(4) no . .
C2 C52 3.405(4) no . .
C2 C65 3.435(4) no . .
C3 C6 3.443(4) no . .
C3 C10 3.327(4) no . .
C5 C6 3.315(4) no . .
C5 C10 3.427(5) no . .
C6 C9 2.736(5) no . .
C7 C10 2.747(4) no . .
C11 C14 2.799(5) no . .
C11 C24 3.311(4) no . .
C11 C37 3.328(4) no . .
C12 C15 2.773(4) no . .
C12 C32 3.517(4) no . .
C12 C36 3.173(4) no . .
C12 C38 2.965(4) no . .
C13 C16 2.784(4) no . .
C13 C31 2.932(4) no . .
C13 C32 3.565(4) no . .
C13 C36 3.521(4) no . .
C13 C37 3.401(5) no . .
C13 C38 3.407(5) no . .
C13 C44 3.422(6) no . .
C15 C18 2.925(4) no . .
C15 C23 3.310(4) no . .
C15 C24 3.426(5) no . .
C15 C25 3.443(5) no . .
C15 C44 3.244(6) no . .
C15 C45 3.042(7) no . .
C16 C19 3.594(4) no . .
C16 C23 3.092(4) no . .
C16 C25 2.980(4) no . .
C18 C21 2.784(5) no . .
C18 C25 3.365(4) no . .
C18 C29 3.331(5) no . .
C19 C22 2.752(4) no . .
C19 C24 2.879(5) no . .
C19 C25 3.381(4) no . .
C19 C29 3.510(6) no . .
C20 C23 2.744(5) no . .
C24 C27 2.800(5) no . .
C25 C28 2.757(6) no . .
C26 C29 2.754(6) no . .
C31 C34 2.799(4) no . .
C31 C38 3.440(4) no . .
C31 C42 3.284(5) no . .
C32 C35 2.762(4) no . .
C32 C37 2.930(4) no . .
C32 C38 3.487(4) no . .
C32 C42 3.575(5) no . .
C33 C36 2.756(5) no . .
C37 C40 2.801(4) no . .
C38 C41 2.752(6) no . .
C39 C42 2.755(5) no . .
C46 C49 2.813(4) no . .
C46 C53 3.369(4) no . .
C46 C66 3.582(4) no . .
C47 C50 2.774(4) no . .
C47 C58 2.966(5) no . .
C47 C60 3.073(5) no . .
C47 C64 3.583(4) no . .
C48 C51 2.777(4) no . .
C48 C53 3.354(4) no . .
C48 C58 3.347(4) no . .
C48 C59 2.900(4) no . .
C48 C60 3.331(5) no . .
C48 C79A 3.581(15) no . .
C48 C80A 2.877(7) no . .
C48 C80B 3.093(9) no . .
C50 C66 3.259(5) no . .
C50 C67 3.214(5) no . .
C50 C72 3.008(4) no . .
C50 C77 3.429(4) no . .
C50 C79A 2.963(13) no . .
C50 C79B 3.079(7) no . .
C50 C80B 3.475(9) no . .
C51 C67 3.052(5) no . .
C51 C73 3.231(5) no . .
C51 C77 3.412(4) no . .
C53 C56 2.779(5) no . .
C53 C64 2.887(4) no . .
C54 C57 2.754(7) no . .
C54 C59 3.328(4) no . .
C54 C64 3.529(4) no . .
C55 C58 2.759(5) no . .
C58 C59 3.372(5) no . .
C58 C64 3.402(5) no . .
C59 C62 2.793(4) no . .
C60 C63 2.743(5) no . .
C61 C64 2.769(6) no . .
C66 C69 2.796(5) no . .
C66 C77 2.946(6) no . .
C67 C70 2.747(5) no . .
C67 C72 3.452(5) no . .
C67 C77 3.460(6) no . .
C68 C71 2.749(4) no . .
C71 C72 3.253(6) no . .
C72 C75 2.797(6) no . .
C73 C76 2.747(5) no . .
C74 C77 2.765(6) no . .
C83 C86 2.793(6) no . .
C84 C87 2.755(10) no . .
C85 C88 2.715(8) no . .
C90 C93 2.797(6) no . .
C91 C94 2.728(9) no . .
C92 C95 2.741(7) no . .
O1 C93 3.379(6) no . 2_675
O2 O2 3.087(4) no . 2_676
O2 O3 2.938(3) no . 2_676
O2 C4 3.207(4) no . 2_676
O2 C5 3.033(4) no . 2_676
O2 C69 3.417(5) no . 2_676
O2 C70 3.460(6) no . 2_676
O2 C94 3.436(6) no . 2_675
O3 O2 2.938(3) no . 2_676
O3 C95 3.524(6) no . 1_556
N3 C9 3.457(4) no . 2_666
C4 O2 3.207(4) no . 2_676
C5 O2 3.033(4) no . 2_676
C8 C46 3.571(5) no . 2_666
C8 C57 3.464(4) no . 2_666
C8 C58 3.189(4) no . 2_666
C8 C73 3.422(4) no . 2_666
C9 N3 3.457(4) no . 2_666
C9 C57 3.528(4) no . 2_666
C9 C58 3.407(4) no . 2_666
C19 C80B 3.493(9) no . 1_556
C21 C60 3.550(4) no . 2_676
C25 C27 3.388(5) no . 2_667
C25 C80B 3.565(11) no . 1_556
C26 C26 3.537(6) no . 2_667
C26 C27 3.473(6) no . 2_667
C26 C28 3.580(5) no . 2_667
C27 C25 3.388(5) no . 2_667
C27 C26 3.473(6) no . 2_667
C28 C26 3.580(5) no . 2_667
C34 C35 3.511(6) no . 2_767
C34 C36 3.572(6) no . 2_767
C35 C34 3.511(6) no . 2_767
C35 C35 3.398(6) no . 2_767
C36 C34 3.572(6) no . 2_767
C40 C55 3.561(5) no . 2_766
C45 C80A 3.273(9) no . 1_556
C46 C8 3.571(5) no . 2_666
C55 C40 3.561(5) no . 2_766
C57 C8 3.464(4) no . 2_666
C57 C9 3.528(4) no . 2_666
C58 C8 3.189(4) no . 2_666
C58 C9 3.407(4) no . 2_666
C60 C21 3.550(4) no . 2_676
C62 C84 3.595(5) no . 1_655
C69 O2 3.417(5) no . 2_676
C70 O2 3.460(6) no . 2_676
C73 C8 3.422(4) no . 2_666
C80A C45 3.273(9) no . 1_554
C80B C19 3.493(9) no . 1_554
C80B C25 3.565(11) no . 1_554
C84 C62 3.595(5) no . 1_455
C93 O1 3.379(6) no . 2_675
C94 O2 3.436(6) no . 2_675
C95 O3 3.524(6) no . 1_554
S1 H17 2.9913 no . .
S1 H23 2.9688 no . .
S1 H38 3.5800 no . .
S2 H52 3.4083 no . .
S2 H60 3.3451 no . .
S2 H65 3.3990 no . .
O1 H40 3.1304 no . .
O1 H41 3.5009 no . .
O1 H52 3.5651 no . .
O1 H60 3.1484 no . .
O3 H17 3.3396 no . .
O3 H70 3.5867 no . .
N1 H7 3.2421 no . .
N1 H9 3.2412 no . .
N2 H7 2.5428 no . .
N2 H17 2.5365 no . .
N2 H30 2.3929 no . .
N3 H9 2.5726 no . .
N3 H52 2.4412 no . .
N3 H65 2.4514 no . .
N3 H73 3.5702 no . .
C1 H7 2.6841 no . .
C1 H17 2.6367 no . .
C1 H30 3.1386 no . .
C2 H9 2.6978 no . .
C2 H52 2.6977 no . .
C2 H65 2.8262 no . .
C3 H60 3.5315 no . .
C5 H17 3.4972 no . .
C6 H8 3.2479 no . .
C6 H17 3.5950 no . .
C7 H9 3.2484 no . .
C9 H7 3.2499 no . .
C10 H8 3.2552 no . .
C10 H52 3.4280 no . .
C11 H13 3.2521 no . .
C11 H15 3.2560 no . .
C11 H17 2.6144 no . .
C11 H25 3.5459 no . .
C11 H30 2.5691 no . .
C11 H38 3.4658 no . .
C12 H36 3.0940 no . .
C12 H38 2.6592 no . .
C13 H15 3.2393 no . .
C13 H30 3.2749 no . .
C13 H38 2.7694 no . .
C13 H43 2.5447 no . .
C13 H44A 3.2478 no . .
C14 H44A 2.6975 no . .
C14 H44B 3.3536 no . .
C14 H44C 2.7060 no . .
C14 H45A 2.7378 no . .
C14 H45B 3.3675 no . .
C14 H45C 2.7246 no . .
C15 H13 3.2406 no . .
C15 H17 3.2727 no . .
C15 H23 3.3144 no . .
C15 H25 2.8097 no . .
C15 H43 3.3218 no . .
C15 H44A 3.5470 no . .
C15 H44C 2.9981 no . .
C15 H45A 2.7849 no . .
C15 H45C 3.2263 no . .
C16 H23 2.9503 no . .
C16 H25 2.6949 no . .
C17 H15 2.6880 no . .
C17 H19 2.7178 no . .
C17 H23 2.6339 no . .
C17 H25 2.7112 no . .
C17 H29 2.6584 no . .
C18 H15 2.5898 no . .
C18 H20 3.2603 no . .
C18 H22 3.2662 no . .
C18 H25 3.4243 no . .
C18 H29 3.3675 no . .
C19 H15 3.1144 no . .
C19 H17 3.1886 no . .
C19 H21 3.2537 no . .
C19 H23 3.2273 no . .
C19 H25 3.4941 no . .
C20 H22 3.2298 no . .
C21 H19 3.2466 no . .
C21 H23 3.2421 no . .
C22 H20 3.2302 no . .
C23 H15 3.0088 no . .
C23 H17 2.6744 no . .
C23 H19 3.2303 no . .
C23 H21 3.2472 no . .
C24 H15 3.5009 no . .
C24 H19 2.5088 no . .
C24 H26 3.2789 no . .
C24 H28 3.2779 no . .
C25 H15 3.4514 no . .
C25 H17 3.2970 no . .
C25 H19 2.7887 no . .
C25 H27 3.2611 no . .
C25 H29 3.2374 no . .
C26 H19 3.5263 no . .
C26 H28 3.2279 no . .
C27 H25 3.2547 no . .
C27 H29 3.2481 no . .
C28 H26 3.2265 no . .
C29 H17 2.5693 no . .
C29 H19 3.0545 no . .
C29 H25 3.2374 no . .
C29 H27 3.2569 no . .
C30 H13 2.6851 no . .
C30 H32 2.7346 no . .
C30 H36 2.6379 no . .
C30 H38 2.7156 no . .
C30 H42 2.6450 no . .
C31 H13 2.6268 no . .
C31 H33 3.2704 no . .
C31 H35 3.2752 no . .
C31 H38 3.5356 no . .
C31 H42 3.2731 no . .
C32 H13 2.9342 no . .
C32 H30 3.2480 no . .
C32 H34 3.2559 no . .
C32 H36 3.2458 no . .
C32 H38 3.5971 no . .
C33 H35 3.2404 no . .
C34 H32 3.2499 no . .
C34 H36 3.2563 no . .
C35 H33 3.2403 no . .
C36 H13 3.2959 no . .
C36 H30 2.6024 no . .
C36 H32 3.2467 no . .
C36 H34 3.2617 no . .
C37 H13 3.4508 no . .
C37 H32 2.6003 no . .
C37 H39 3.2766 no . .
C37 H41 3.2695 no . .
C38 H13 3.4080 no . .
C38 H30 3.2712 no . .
C38 H32 2.8734 no . .
C38 H40 3.2606 no . .
C38 H42 3.2378 no . .
C39 H41 3.2292 no . .
C40 H38 3.2533 no . .
C40 H42 3.2528 no . .
C41 H39 3.2294 no . .
C42 H30 2.5638 no . .
C42 H32 3.2404 no . .
C42 H38 3.2366 no . .
C42 H40 3.2608 no . .
C43 H13 2.6555 no . .
C43 H15 2.6990 no . .
C44 H13 3.5342 no . .
C44 H15 3.2321 no . .
C44 H45A 2.7302 no . .
C44 H45B 2.6793 no . .
C44 H45C 3.3609 no . .
C45 H15 2.7948 no . .
C45 H44A 3.3566 no . .
C45 H44B 2.6716 no . .
C45 H44C 2.7468 no . .
C46 H48 3.2598 no . .
C46 H50 3.2592 no . .
C46 H52 2.5980 no . .
C46 H65 2.5620 no . .
C47 H58 2.6872 no . .
C47 H60 2.9462 no . .
C48 H78A 3.272(3) no . .
C48 H50 3.2335 no . .
C48 H52 3.2775 no . .
C48 H58 2.7063 no . .
C48 H60 3.3838 no . .
C48 H80B 3.2082 no . .
C48 H80C 2.3914 no . .
C48 H80E 2.7034 no . .
C48 H78B 2.4691 no . .
C49 H58 3.5973 no . .
C49 H67 3.4909 no . .
C49 H79A 2.8480 no . .
C49 H79B 2.4151 no . .
C49 H79C 3.2644 no . .
C49 H79D 3.3776 no . .
C49 H79E 2.6537 no . .
C49 H79F 2.8897 no . .
C49 H80A 3.2830 no . .
C49 H80B 2.9762 no . .
C49 H80C 2.4565 no . .
C49 H80D 2.8706 no . .
C49 H80E 2.3559 no . .
C49 H80F 3.2147 no . .
C50 H78A 2.743(4) no . .
C50 H48 3.2343 no . .
C50 H65 3.3072 no . .
C50 H67 2.5596 no . .
C50 H77 3.3828 no . .
C50 H79A 3.5790 no . .
C50 H79B 2.4892 no . .
C50 H79E 2.9125 no . .
C50 H79F 3.1041 no . .
C50 H80E 3.4330 no . .
C50 H78B 3.3041 no . .
C51 H67 2.7592 no . .
C51 H73 3.2191 no . .
C51 H77 3.5206 no . .
C52 H48 2.6616 no . .
C52 H54 2.6310 no . .
C52 H58 2.7054 no . .
C52 H60 2.6392 no . .
C52 H64 2.7393 no . .
C53 H48 3.3899 no . .
C53 H55 3.2646 no . .
C53 H57 3.2617 no . .
C53 H64 2.5280 no . .
C54 H52 2.5422 no . .
C54 H56 3.2398 no . .
C54 H58 3.2395 no . .
C54 H64 3.0849 no . .
C55 H57 3.2476 no . .
C56 H54 3.2372 no . .
C56 H58 3.2529 no . .
C57 H55 3.2469 no . .
C57 H64 3.5878 no . .
C58 H48 3.3093 no . .
C58 H52 3.2811 no . .
C58 H54 3.2362 no . .
C58 H56 3.2570 no . .
C58 H64 2.8256 no . .
C59 H48 2.5731 no . .
C59 H54 3.3451 no . .
C59 H58 3.4241 no . .
C59 H61 3.2685 no . .
C59 H63 3.2617 no . .
C60 H48 3.0749 no . .
C60 H52 2.6856 no . .
C60 H62 3.2529 no . .
C60 H64 3.2469 no . .
C61 H63 3.2382 no . .
C62 H60 3.2479 no . .
C62 H64 3.2584 no . .
C63 H61 3.2393 no . .
C64 H48 3.0417 no . .
C64 H52 3.2102 no . .
C64 H58 3.4974 no . .
C64 H60 3.2415 no . .
C64 H62 3.2638 no . .
C65 H50 2.6604 no . .
C65 H67 2.7590 no . .
C65 H71 2.6162 no . .
C65 H73 2.6416 no . .
C65 H77 2.7247 no . .
C66 H50 3.1831 no . .
C66 H68 3.2728 no . .
C66 H70 3.2671 no . .
C66 H77 2.6475 no . .
C67 H50 3.0008 no . .
C67 H65 3.2994 no . .
C67 H69 3.2502 no . .
C67 H71 3.2336 no . .
C67 H77 2.8225 no . .
C67 H79B 3.5652 no . .
C68 H70 3.2310 no . .
C69 H67 3.2431 no . .
C69 H71 3.2448 no . .
C70 H68 3.2313 no . .
C71 H65 2.5491 no . .
C71 H67 3.2326 no . .
C71 H69 3.2521 no . .
C71 H77 3.4069 no . .
C72 H50 2.7819 no . .
C72 H67 3.5664 no . .
C72 H71 3.2278 no . .
C72 H74 3.2735 no . .
C72 H76 3.2627 no . .
C73 H65 2.5701 no . .
C73 H75 3.2609 no . .
C73 H77 3.2430 no . .
C74 H76 3.2394 no . .
C75 H73 3.2547 no . .
C75 H77 3.2505 no . .
C76 H74 3.2407 no . .
C77 H50 2.8164 no . .
C77 H65 3.2792 no . .
C77 H67 3.5360 no . .
C77 H73 3.2408 no . .
C77 H75 3.2563 no . .
C78A H48 2.8184 no . .
C78A H50 2.5789 no . .
C78B H48 2.5480 no . .
C78B H50 2.8336 no . .
C79A H50 2.7727 no . .
C79A H67 3.5891 no . .
C79A H80A 2.4854 no . .
C79A H80B 3.2958 no . .
C79A H80C 2.8936 no . .
C79B H50 2.8583 no . .
C79B H80D 2.6215 no . .
C79B H80E 3.3261 no . .
C79B H80F 2.9353 no . .
C80A H48 2.5148 no . .
C80A H79A 2.4407 no . .
C80A H79B 3.2738 no . .
C80A H79C 2.9491 no . .
C80B H48 2.9900 no . .
C80B H79D 2.8468 no . .
C80B H79E 3.3534 no . .
C80B H79F 2.6804 no . .
C82 H84 2.6698 no . .
C82 H88 2.6720 no . .
C83 H85 3.2556 no . .
C83 H87 3.2861 no . .
C84 H82A 3.1259 no . .
C84 H82B 2.5591 no . .
C84 H82C 3.1452 no . .
C84 H86 3.2632 no . .
C84 H88 3.2153 no . .
C85 H87 3.2103 no . .
C86 H84 3.2616 no . .
C86 H88 3.2114 no . .
C87 H85 3.1984 no . .
C88 H82A 2.7781 no . .
C88 H82B 3.3083 no . .
C88 H82C 2.7727 no . .
C88 H84 3.2187 no . .
C88 H86 3.2299 no . .
C89 H91 2.6934 no . .
C89 H95 2.6417 no . .
C90 H92 3.2786 no . .
C90 H94 3.2425 no . .
C91 H89A 3.1302 no . .
C91 H89B 3.1427 no . .
C91 H89C 2.5541 no . .
C91 H93 3.2357 no . .
C91 H95 3.2514 no . .
C92 H94 3.1899 no . .
C93 H91 3.2226 no . .
C93 H95 3.2555 no . .
C94 H92 3.1979 no . .
C95 H89A 2.7278 no . .
C95 H89B 2.7238 no . .
C95 H89C 3.2752 no . .
C95 H91 3.2494 no . .
C95 H93 3.2584 no . .
H78A H48 3.5169 no . .
H78A H50 2.6193 no . .
H78A H79A 2.8645 no . .
H78A H79B 2.6001 no . .
H78A H79C 2.2915 no . .
H78A H80A 2.6337 no . .
H78A H80B 2.3157 no . .
H78A H80C 2.8837 no . .
H7 H8 2.3420 no . .
H7 H30 3.2596 no . .
H8 H9 2.3406 no . .
H13 H30 3.5481 no . .
H13 H32 3.0807 no . .
H13 H38 2.7871 no . .
H13 H43 2.3168 no . .
H13 H44A 3.2538 no . .
H15 H17 3.5325 no . .
H15 H19 3.4278 no . .
H15 H23 3.2605 no . .
H15 H25 2.8080 no . .
H15 H44C 2.7845 no . .
H15 H45A 2.2524 no . .
H15 H45C 3.0937 no . .
H17 H19 3.4217 no . .
H17 H23 2.5583 no . .
H17 H25 3.5865 no . .
H17 H29 2.3706 no . .
H19 H20 2.3403 no . .
H19 H25 3.0312 no . .
H19 H29 3.4405 no . .
H20 H21 2.3157 no . .
H21 H22 2.3280 no . .
H22 H23 2.3274 no . .
H25 H26 2.3432 no . .
H26 H27 2.3207 no . .
H27 H28 2.3135 no . .
H28 H29 2.3437 no . .
H30 H32 3.5206 no . .
H30 H36 2.4478 no . .
H30 H38 3.5564 no . .
H30 H42 2.3814 no . .
H32 H33 2.3289 no . .
H32 H38 3.0495 no . .
H33 H34 2.3199 no . .
H34 H35 2.3388 no . .
H35 H36 2.3324 no . .
H38 H39 2.3370 no . .
H39 H40 2.3257 no . .
H40 H41 2.3205 no . .
H41 H42 2.3366 no . .
H43 H44A 2.3473 no . .
H43 H44B 2.3740 no . .
H43 H44C 2.8660 no . .
H43 H45A 2.8533 no . .
H43 H45B 2.3485 no . .
H43 H45C 2.3411 no . .
H44A H45B 3.5558 no . .
H44B H45A 2.9749 no . .
H44B H45B 2.4629 no . .
H44B H45C 3.5606 no . .
H44C H45A 2.5986 no . .
H44C H45B 3.0118 no . .
H48 H52 3.5349 no . .
H48 H58 2.6536 no . .
H48 H60 3.3804 no . .
H48 H64 3.3257 no . .
H48 H80A 3.3605 no . .
H48 H80B 2.7875 no . .
H48 H80C 1.8185 no . .
H48 H80E 2.5845 no . .
H48 H80F 3.3587 no . .
H48 H78B 2.2466 no . .
H50 H65 3.5843 no . .
H50 H67 2.3362 no . .
H50 H77 2.6584 no . .
H50 H79A 3.5587 no . .
H50 H79B 2.1955 no . .
H50 H79C 3.2597 no . .
H50 H79E 2.7076 no . .
H50 H79F 2.6246 no . .
H50 H80D 3.5100 no . .
H52 H54 2.3374 no . .
H52 H58 3.5787 no . .
H52 H60 2.5582 no . .
H52 H64 3.4463 no . .
H54 H55 2.3183 no . .
H54 H64 3.4496 no . .
H55 H56 2.3273 no . .
H56 H57 2.3331 no . .
H57 H58 2.3408 no . .
H58 H64 3.0480 no . .
H58 H80E 3.2126 no . .
H60 H61 2.3191 no . .
H61 H62 2.3463 no . .
H62 H63 2.3157 no . .
H63 H64 2.3373 no . .
H65 H67 3.5959 no . .
H65 H71 2.3479 no . .
H65 H73 2.3803 no . .
H65 H77 3.5689 no . .
H67 H68 2.3269 no . .
H67 H77 2.9016 no . .
H67 H79B 2.6273 no . .
H67 H79E 2.9306 no . .
H68 H69 2.3246 no . .
H69 H70 2.3236 no . .
H70 H71 2.3279 no . .
H73 H74 2.3308 no . .
H74 H75 2.3455 no . .
H75 H76 2.3180 no . .
H76 H77 2.3257 no . .
H79A H80A 2.2334 no . .
H79A H80B 3.3784 no . .
H79A H80C 2.6296 no . .
H79B H80A 3.4080 no . .
H79B H80C 3.5280 no . .
H79C H80A 2.7270 no . .
H79C H80C 3.5591 no . .
H79D H80D 2.9601 no . .
H79D H80F 2.9145 no . .
H79D H78B 2.2103 no . .
H79E H80D 3.4989 no . .
H79E H78B 2.3746 no . .
H79F H80D 2.3928 no . .
H79F H80E 3.4588 no . .
H79F H80F 3.1968 no . .
H79F H78B 2.8007 no . .
H80D H78B 2.7904 no . .
H80E H78B 2.4646 no . .
H80F H78B 2.1720 no . .
H82A H84 3.3197 no . .
H82A H88 2.7360 no . .
H82B H84 2.3484 no . .
H82B H88 3.5988 no . .
H82C H84 3.3416 no . .
H82C H88 2.7086 no . .
H84 H85 2.3277 no . .
H85 H86 2.3298 no . .
H86 H87 2.2776 no . .
H87 H88 2.3488 no . .
H89A H91 3.3489 no . .
H89A H95 2.6844 no . .
H89B H91 3.3588 no . .
H89B H95 2.6790 no . .
H89C H91 2.3686 no . .
H89C H95 3.5749 no . .
H91 H92 2.3281 no . .
H92 H93 2.2743 no . .
H93 H94 2.3350 no . .
H94 H95 2.3023 no . .
S1 H68 3.3186 no . 2_676
S1 H69 3.1731 no . 2_676
S2 H22 2.9648 no . 2_676
O1 H93 2.6098 no . 2_675
O1 H94 3.1692 no . 2_675
O2 H69 3.3336 no . 2_676
O2 H70 3.3863 no . 2_676
O2 H94 3.2118 no . 2_675
O3 H56 2.8538 no . 2_666
O3 H89B 3.1910 no . 1_556
O3 H95 3.2984 no . 1_556
N2 H26 3.5589 no . 2_667
N2 H27 2.8474 no . 2_667
N3 H8 3.3757 no . 2_666
N3 H9 2.6369 no . 2_666
C3 H93 3.1170 no . 2_675
C3 H94 3.2763 no . 2_675
C4 H69 3.3797 no . 2_676
C4 H94 3.3193 no . 2_675
C5 H56 3.5114 no . 2_666
C6 H57 3.5453 no . 2_666
C7 H57 3.3608 no . 2_666
C7 H58 3.5665 no . 2_666
C7 H82C 3.5368 no . 2_666
C8 H57 3.5225 no . 2_666
C8 H58 3.0589 no . 2_666
C8 H73 2.9620 no . 2_666
C9 H9 3.5789 no . 2_666
C9 H73 3.0104 no . 2_666
C11 H27 2.9478 no . 2_667
C12 H27 3.2735 no . 2_667
C13 H34 2.9244 no . 2_767
C13 H35 3.2839 no . 2_767
C13 H89C 3.5441 no . 1_656
C14 H34 3.0138 no . 2_767
C15 H68 3.4256 no . 2_676
C15 H80B 3.5143 no . 1_556
C15 H80F 3.5163 no . 1_556
C16 H27 3.5892 no . 2_667
C18 H80F 3.5994 no . 1_556
C18 H95 3.3221 no . 1_556
C19 H80A 3.4480 no . 1_556
C19 H80B 3.5418 no . 1_556
C19 H80D 3.1499 no . 1_556
C19 H80F 2.9268 no . 1_556
C19 H95 3.2565 no . 1_556
C20 H79A 3.3907 no . 2_676
C20 H80A 3.4654 no . 1_556
C20 H80D 3.4740 no . 1_556
C20 H80F 3.3684 no . 1_556
C20 H95 3.3227 no . 1_556
C21 H60 3.2010 no . 2_676
C21 H61 3.3479 no . 2_676
C21 H79A 3.2238 no . 2_676
C21 H79E 3.3339 no . 2_676
C21 H94 3.5696 no . 1_556
C21 H95 3.4463 no . 1_556
C21 H78B 3.3653 no . 2_676
C22 H67 3.1622 no . 2_676
C22 H79E 3.4477 no . 2_676
C22 H94 3.5699 no . 1_556
C22 H95 3.4638 no . 1_556
C23 H67 3.5788 no . 2_676
C23 H68 3.1763 no . 2_676
C23 H95 3.3965 no . 1_556
C24 H27 3.5863 no . 2_667
C25 H27 3.3885 no . 2_667
C25 H80B 3.2145 no . 1_556
C25 H80D 3.5324 no . 1_556
C25 H80E 3.2816 no . 1_556
C25 H80F 3.2977 no . 1_556
C26 H80E 3.4230 no . 1_556
C26 H82C 3.0894 no . 1_556
C27 H25 3.5723 no . 2_667
C27 H36 3.0945 no . 2_667
C27 H82C 3.1697 no . 1_556
C27 H88 3.3319 no . 1_556
C28 H26 3.4445 no . 2_667
C28 H33 3.4301 no . 1_455
C28 H36 3.1836 no . 2_667
C28 H88 3.2382 no . 1_556
C29 H26 3.4396 no . 2_667
C29 H57 3.4353 no . 2_666
C29 H89B 3.4503 no . 1_556
C30 H27 3.5503 no . 2_667
C31 H63 3.5342 no . 2_766
C32 H64 3.0163 no . 2_766
C32 H89C 3.2098 no . 1_656
C33 H28 3.1247 no . 1_655
C33 H35 3.5942 no . 2_767
C33 H64 2.8840 no . 2_766
C34 H13 3.4299 no . 2_767
C34 H28 3.4094 no . 1_655
C34 H35 3.5226 no . 2_767
C34 H43 3.4676 no . 2_767
C34 H45C 3.1604 no . 2_767
C34 H63 3.3163 no . 2_766
C34 H64 3.3877 no . 2_766
C35 H13 3.2741 no . 2_767
C35 H35 3.5976 no . 2_767
C35 H43 3.2321 no . 2_767
C35 H63 3.0462 no . 2_766
C35 H88 3.3500 no . 2_666
C36 H27 3.4593 no . 2_667
C36 H28 3.5299 no . 2_667
C36 H34 3.4656 no . 2_767
C36 H63 3.1633 no . 2_766
C36 H82A 3.5565 no . 2_666
C36 H88 3.1243 no . 2_666
C38 H69 3.5658 no . 2_676
C38 H89C 3.4510 no . 1_656
C38 H91 3.1452 no . 1_656
C39 H55 3.2299 no . 2_766
C39 H69 3.3345 no . 2_676
C39 H71 3.4885 no . 1_655
C39 H91 3.3736 no . 1_656
C39 H93 3.5652 no . 2_675
C40 H55 2.8104 no . 2_766
C40 H71 3.5801 no . 1_655
C40 H93 3.3465 no . 2_675
C41 H54 3.5276 no . 2_766
C41 H55 3.1867 no . 2_766
C41 H74 3.1265 no . 2_666
C42 H74 3.1973 no . 2_666
C43 H34 3.3259 no . 2_767
C43 H35 3.4455 no . 2_767
C44 H67 3.5982 no . 2_676
C44 H68 3.3850 no . 2_676
C44 H79B 3.3778 no . 2_676
C44 H79E 3.4945 no . 2_676
C44 H79F 3.5741 no . 2_676
C44 H85 3.4446 no . 2_676
C44 H91 3.5844 no . 1_656
C45 H34 3.4104 no . 2_767
C45 H79C 3.4480 no . 2_676
C45 H80A 3.2209 no . 1_556
C45 H80B 3.2654 no . 1_556
C45 H80C 2.8013 no . 1_556
C45 H80F 3.5766 no . 1_556
C46 H8 2.8395 no . 2_666
C46 H9 3.1954 no . 2_666
C47 H8 3.1242 no . 2_666
C47 H21 3.5547 no . 2_676
C48 H8 3.4382 no . 2_666
C48 H21 3.0439 no . 2_676
C49 H8 3.4862 no . 2_666
C49 H21 3.3533 no . 2_676
C50 H8 3.2045 no . 2_666
C50 H82B 3.4460 no . .
C50 H84 3.5784 no . .
C51 H8 2.9270 no . 2_666
C53 H9 3.4010 no . 2_666
C54 H73 3.0880 no . 2_666
C55 H32 3.4057 no . 2_766
C55 H65 3.0336 no . 2_666
C55 H71 2.9296 no . 2_666
C55 H73 3.2935 no . 2_666
C56 H32 3.1599 no . 2_766
C56 H33 3.5204 no . 2_766
C56 H71 3.1115 no . 2_666
C56 H89B 3.3088 no . 2_665
C57 H32 3.4728 no . 2_766
C57 H33 2.8783 no . 2_766
C58 H8 3.1459 no . 2_666
C58 H9 3.4935 no . 2_666
C58 H33 3.1894 no . 2_766
C59 H75 3.5573 no . 1_655
C60 H21 2.7523 no . 2_676
C60 H75 3.5999 no . 1_655
C60 H76 3.4071 no . 1_655
C60 H94 3.3892 no . 2_675
C61 H21 2.9844 no . 2_676
C61 H76 2.7971 no . 1_655
C61 H86 3.4258 no . 2_675
C61 H94 3.3770 no . 2_675
C62 H45B 3.2720 no . 1_554
C62 H76 3.0814 no . 1_655
C62 H86 3.4258 no . 2_675
C63 H45B 3.3161 no . 1_554
C63 H45C 3.2561 no . 1_554
C63 H75 3.4968 no . 1_655
C63 H82A 3.4178 no . 1_655
C64 H45C 3.5240 no . 1_554
C64 H75 3.4731 no . 1_655
C65 H55 3.2912 no . 2_666
C67 H22 3.0288 no . 2_676
C67 H23 3.5402 no . 2_676
C67 H44C 3.2993 no . 2_676
C67 H92 3.5653 no . 2_575
C68 H22 3.4772 no . 2_676
C68 H23 3.0338 no . 2_676
C68 H44A 3.4418 no . 2_676
C68 H44C 3.3607 no . 2_676
C68 H92 3.2884 no . 2_575
C69 H92 3.0499 no . 2_575
C70 H39 3.5683 no . 1_455
C70 H92 3.1072 no . 2_575
C71 H39 3.4970 no . 1_455
C71 H55 3.1626 no . 2_666
C71 H56 3.4756 no . 2_666
C71 H92 3.3754 no . 2_575
C72 H40 3.0542 no . 1_455
C72 H55 3.3045 no . 2_666
C73 H8 3.1446 no . 2_666
C73 H40 3.1719 no . 1_455
C73 H54 3.1499 no . 2_666
C73 H55 3.1699 no . 2_666
C74 H40 3.2418 no . 1_455
C74 H41 3.1459 no . 1_455
C74 H41 3.3675 no . 2_666
C74 H42 3.2110 no . 2_666
C74 H82B 3.5047 no . .
C75 H40 3.1707 no . 1_455
C75 H41 3.4723 no . 1_455
C75 H42 3.2991 no . 2_666
C75 H82A 3.5212 no . .
C75 H82B 3.3096 no . .
C76 H40 3.0130 no . 1_455
C76 H82B 3.2798 no . .
C76 H84 3.4942 no . .
C76 H93 3.1895 no . 2_575
C77 H40 2.9637 no . 1_455
C77 H82B 3.4324 no . .
C77 H84 3.4474 no . .
C77 H92 3.5086 no . 2_575
C77 H93 3.4395 no . 2_575
C78A H84 3.3828 no . .
C78B H21 3.5082 no . 2_676
C78B H79D 3.3820 no . 2_675
C79A H44C 3.2204 no . 2_676
C79A H45A 3.3041 no . 2_676
C79A H79A 3.4284 no . 2_675
C79A H80A 3.0094 no . 2_675
C79A H84 3.3990 no . .
C79B H44C 3.2310 no . 2_676
C79B H45A 3.2375 no . 2_676
C79B H79D 3.2462 no . 2_675
C79B H84 3.3410 no . .
C80A H15 3.3116 no . 1_554
C80A H25 3.5405 no . 1_554
C80A H45A 2.5276 no . 1_554
C80A H45C 3.2187 no . 1_554
C80A H79A 3.2551 no . 2_675
C80B H19 3.0344 no . 1_554
C80B H25 3.1655 no . 1_554
C80B H45A 3.5060 no . 1_554
C80B H82C 3.5587 no . .
C82 H78A 3.170(6) no . .
C82 H7 3.2084 no . 2_666
C82 H30 3.5840 no . 2_666
C82 H80D 3.2266 no . .
C83 H78A 3.075(5) no . .
C83 H62 2.9987 no . 1_455
C83 H63 3.3649 no . 1_455
C83 H80D 2.9976 no . .
C84 H78A 2.897(4) no . .
C84 H50 3.5995 no . .
C84 H62 2.7899 no . 1_455
C84 H79C 3.2773 no . .
C84 H79F 2.7618 no . .
C84 H80D 3.0717 no . .
C85 H20 3.0743 no . 1_554
C85 H44B 3.3410 no . 2_676
C85 H62 2.9400 no . 1_455
C85 H79C 3.3457 no . .
C85 H79F 3.0846 no . .
C85 H86 3.0956 no . 2_575
C86 H20 2.9271 no . 1_554
C86 H62 3.2665 no . 1_455
C86 H85 3.1431 no . 2_575
C86 H86 3.5230 no . 2_575
C87 H19 3.4827 no . 1_554
C87 H20 3.3638 no . 1_554
C87 H43 3.5625 no . 1_454
C87 H62 3.4265 no . 1_455
C87 H89A 3.0961 no . .
C88 H19 3.3505 no . 1_554
C88 H36 3.4381 no . 2_666
C88 H62 3.2950 no . 1_455
C88 H63 3.2374 no . 1_455
C89 H29 3.3416 no . 1_554
C89 H32 3.4636 no . 1_454
C89 H56 3.3822 no . 2_665
C89 H87 3.1339 no . .
C90 H44A 3.4326 no . 1_454
C90 H70 3.3858 no . 1_554
C90 H87 3.4189 no . .
C91 H38 3.3636 no . 1_454
C91 H39 3.5421 no . 1_454
C91 H44A 2.8545 no . 1_454
C91 H70 3.0003 no . 1_554
C92 H44A 3.4299 no . 1_454
C92 H70 2.9639 no . 1_554
C92 H77 3.2621 no . 2_575
C93 H70 3.2602 no . 1_554
C93 H76 3.1903 no . 2_575
C93 H77 3.4730 no . 2_575
C94 H60 3.5940 no . 2_675
C94 H61 3.0582 no . 2_675
C94 H70 3.5805 no . 1_554
C95 H61 3.5834 no . 2_675
C95 H87 3.5905 no . .
H78A C82 3.170(6) no . .
H78A C83 3.075(5) no . .
H78A C84 2.897(4) no . .
H78A H19 3.4096 no . 1_554
H78A H82B 2.9239 no . .
H78A H82C 3.0228 no . .
H78A H84 2.7120 no . .
H7 C82 3.2084 no . 2_666
H7 H26 2.9319 no . 2_667
H7 H27 3.5389 no . 2_667
H7 H82A 3.2857 no . 2_666
H7 H82B 3.1809 no . 2_666
H7 H82C 2.6560 no . 2_666
H8 N3 3.3757 no . 2_666
H8 C46 2.8395 no . 2_666
H8 C47 3.1242 no . 2_666
H8 C48 3.4382 no . 2_666
H8 C49 3.4862 no . 2_666
H8 C50 3.2045 no . 2_666
H8 C51 2.9270 no . 2_666
H8 C58 3.1459 no . 2_666
H8 C73 3.1446 no . 2_666
H8 H58 2.8144 no . 2_666
H8 H73 2.8209 no . 2_666
H8 H82B 3.4429 no . 2_666
H9 N3 2.6369 no . 2_666
H9 C9 3.5789 no . 2_666
H9 C46 3.1954 no . 2_666
H9 C53 3.4010 no . 2_666
H9 C58 3.4935 no . 2_666
H9 H9 2.6837 no . 2_666
H9 H73 2.9231 no . 2_666
H13 C34 3.4299 no . 2_767
H13 C35 3.2741 no . 2_767
H13 H34 2.9194 no . 2_767
H13 H35 2.5997 no . 2_767
H13 H89A 3.5906 no . 1_656
H13 H89C 2.7844 no . 1_656
H15 C80A 3.3116 no . 1_556
H15 H79E 3.3588 no . 2_676
H15 H80A 2.9435 no . 1_556
H15 H80B 2.8697 no . 1_556
H15 H80F 2.7495 no . 1_556
H19 C80B 3.0344 no . 1_556
H19 C87 3.4827 no . 1_556
H19 C88 3.3505 no . 1_556
H19 H78A 3.4096 no . 1_556
H19 H80A 3.4734 no . 1_556
H19 H80B 3.2151 no . 1_556
H19 H80D 2.5481 no . 1_556
H19 H80E 3.5343 no . 1_556
H19 H80F 2.6734 no . 1_556
H19 H88 3.5207 no . 1_556
H20 C85 3.0743 no . 1_556
H20 C86 2.9271 no . 1_556
H20 C87 3.3638 no . 1_556
H20 H61 3.3799 no . 2_676
H20 H79A 3.5333 no . 2_676
H20 H79C 2.9997 no . 1_556
H20 H79D 3.1693 no . 1_556
H20 H79F 3.2940 no . 1_556
H20 H80A 3.5051 no . 1_556
H20 H80D 3.1800 no . 1_556
H20 H80F 3.4387 no . 1_556
H20 H85 3.3025 no . 1_556
H20 H86 3.0772 no . 1_556
H21 C47 3.5547 no . 2_676
H21 C48 3.0439 no . 2_676
H21 C49 3.3533 no . 2_676
H21 C60 2.7523 no . 2_676
H21 C61 2.9844 no . 2_676
H21 C78B 3.5082 no . 2_676
H21 H48 3.0168 no . 2_676
H21 H60 2.5245 no . 2_676
H21 H61 2.9213 no . 2_676
H21 H79A 3.2318 no . 2_676
H21 H79E 3.4432 no . 2_676
H21 H80C 3.2828 no . 2_676
H21 H78B 2.9031 no . 2_676
H22 S2 2.9648 no . 2_676
H22 C67 3.0288 no . 2_676
H22 C68 3.4772 no . 2_676
H22 H60 3.3873 no . 2_676
H22 H67 2.6915 no . 2_676
H22 H68 3.5016 no . 2_676
H22 H94 3.5877 no . 1_556
H23 C67 3.5402 no . 2_676
H23 C68 3.0338 no . 2_676
H23 H67 3.4547 no . 2_676
H23 H68 2.5415 no . 2_676
H25 C27 3.5723 no . 2_667
H25 C80A 3.5405 no . 1_556
H25 C80B 3.1655 no . 1_556
H25 H27 3.4468 no . 2_667
H25 H80B 2.5735 no . 1_556
H25 H80D 3.3908 no . 1_556
H25 H80E 2.8338 no . 1_556
H25 H80F 2.7856 no . 1_556
H26 N2 3.5589 no . 2_667
H26 C28 3.4445 no . 2_667
H26 C29 3.4396 no . 2_667
H26 H7 2.9319 no . 2_667
H26 H80E 3.1093 no . 1_556
H26 H82C 2.9317 no . 1_556
H27 N2 2.8474 no . 2_667
H27 C11 2.9478 no . 2_667
H27 C12 3.2735 no . 2_667
H27 C16 3.5892 no . 2_667
H27 C24 3.5863 no . 2_667
H27 C25 3.3885 no . 2_667
H27 C30 3.5503 no . 2_667
H27 C36 3.4593 no . 2_667
H27 H7 3.5389 no . 2_667
H27 H25 3.4468 no . 2_667
H27 H30 2.9699 no . 2_667
H27 H36 2.5704 no . 2_667
H27 H82C 3.0690 no . 1_556
H27 H88 3.4348 no . 1_556
H28 C33 3.1247 no . 1_455
H28 C34 3.4094 no . 1_455
H28 C36 3.5299 no . 2_667
H28 H33 2.5931 no . 1_455
H28 H34 3.1453 no . 1_455
H28 H36 2.7493 no . 2_667
H28 H88 3.2815 no . 1_556
H28 H89A 3.5755 no . 1_556
H29 C89 3.3416 no . 1_556
H29 H33 3.5999 no . 1_455
H29 H57 2.7483 no . 2_666
H29 H89A 3.1553 no . 1_556
H29 H89B 2.6506 no . 1_556
H30 C82 3.5840 no . 2_666
H30 H27 2.9699 no . 2_667
H30 H82A 2.8614 no . 2_666
H30 H82C 3.4252 no . 2_666
H32 C55 3.4057 no . 2_766
H32 C56 3.1599 no . 2_766
H32 C57 3.4728 no . 2_766
H32 C89 3.4636 no . 1_656
H32 H56 3.3116 no . 2_766
H32 H64 3.2241 no . 2_766
H32 H89B 3.3987 no . 1_656
H32 H89C 2.6989 no . 1_656
H33 C28 3.4301 no . 1_655
H33 C56 3.5204 no . 2_766
H33 C57 2.8783 no . 2_766
H33 C58 3.1894 no . 2_766
H33 H28 2.5931 no . 1_655
H33 H29 3.5999 no . 1_655
H33 H57 2.7780 no . 2_766
H33 H58 3.2906 no . 2_766
H33 H64 3.0198 no . 2_766
H34 C13 2.9244 no . 2_767
H34 C14 3.0138 no . 2_767
H34 C36 3.4656 no . 2_767
H34 C43 3.3259 no . 2_767
H34 C45 3.4104 no . 2_767
H34 H13 2.9194 no . 2_767
H34 H28 3.1453 no . 1_655
H34 H36 3.3822 no . 2_767
H34 H43 3.0649 no . 2_767
H34 H45C 2.6758 no . 2_767
H35 C13 3.2839 no . 2_767
H35 C33 3.5942 no . 2_767
H35 C34 3.5226 no . 2_767
H35 C35 3.5976 no . 2_767
H35 C43 3.4455 no . 2_767
H35 H13 2.5997 no . 2_767
H35 H43 2.5877 no . 2_767
H35 H63 3.3376 no . 2_766
H35 H88 3.0108 no . 2_666
H35 H89A 3.5211 no . 2_666
H36 C27 3.0945 no . 2_667
H36 C28 3.1836 no . 2_667
H36 C88 3.4381 no . 2_666
H36 H27 2.5704 no . 2_667
H36 H28 2.7493 no . 2_667
H36 H34 3.3822 no . 2_767
H36 H63 3.5178 no . 2_766
H36 H82A 3.2275 no . 2_666
H36 H88 2.5673 no . 2_666
H38 C91 3.3636 no . 1_656
H38 H68 3.4844 no . 2_676
H38 H69 3.2934 no . 2_676
H38 H89C 2.9440 no . 1_656
H38 H91 2.4440 no . 1_656
H39 C70 3.5683 no . 1_655
H39 C71 3.4970 no . 1_655
H39 C91 3.5421 no . 1_656
H39 H55 3.5129 no . 2_766
H39 H69 2.8758 no . 2_676
H39 H70 3.2786 no . 1_655
H39 H71 3.1241 no . 1_655
H39 H91 2.9087 no . 1_656
H39 H92 3.3529 no . 2_675
H39 H93 3.2585 no . 2_675
H40 C72 3.0542 no . 1_655
H40 C73 3.1719 no . 1_655
H40 C74 3.2418 no . 1_655
H40 C75 3.1707 no . 1_655
H40 C76 3.0130 no . 1_655
H40 C77 2.9637 no . 1_655
H40 H55 2.8455 no . 2_766
H40 H71 3.3033 no . 1_655
H40 H76 3.4868 no . 1_655
H40 H77 3.4299 no . 1_655
H40 H93 2.8374 no . 2_675
H41 C74 3.1459 no . 1_655
H41 C74 3.3675 no . 2_666
H41 C75 3.4723 no . 1_655
H41 H54 3.2690 no . 2_766
H41 H55 3.4527 no . 2_766
H41 H74 3.1138 no . 1_655
H41 H74 2.5567 no . 2_666
H41 H75 3.3099 no . 2_666
H42 C74 3.2110 no . 2_666
H42 C75 3.2991 no . 2_666
H42 H74 2.6974 no . 2_666
H42 H75 2.8691 no . 2_666
H42 H82A 3.0708 no . 2_666
H43 C34 3.4676 no . 2_767
H43 C35 3.2321 no . 2_767
H43 C87 3.5625 no . 1_656
H43 H34 3.0649 no . 2_767
H43 H35 2.5877 no . 2_767
H43 H87 3.0038 no . 1_656
H43 H89A 3.4974 no . 1_656
H44A C68 3.4418 no . 2_676
H44A C90 3.4326 no . 1_656
H44A C91 2.8545 no . 1_656
H44A C92 3.4299 no . 1_656
H44A H68 3.0200 no . 2_676
H44A H89C 3.4897 no . 1_656
H44A H91 2.6057 no . 1_656
H44A H92 3.5595 no . 1_656
H44B C85 3.3410 no . 2_676
H44B H79B 3.4440 no . 2_676
H44B H79C 3.4202 no . 2_676
H44B H79F 3.2641 no . 2_676
H44B H84 3.2131 no . 2_676
H44B H85 2.5355 no . 2_676
H44B H86 3.4265 no . 1_656
H44B H87 3.2926 no . 1_656
H44C C67 3.2993 no . 2_676
H44C C68 3.3607 no . 2_676
H44C C79A 3.2204 no . 2_676
H44C C79B 3.2310 no . 2_676
H44C H50 3.5859 no . 2_676
H44C H67 2.7805 no . 2_676
H44C H68 2.8967 no . 2_676
H44C H79B 2.5264 no . 2_676
H44C H79C 3.1045 no . 2_676
H44C H79E 2.6382 no . 2_676
H44C H79F 3.0159 no . 2_676
H45A C79A 3.3041 no . 2_676
H45A C79B 3.2375 no . 2_676
H45A C80A 2.5276 no . 1_556
H45A C80B 3.5060 no . 1_556
H45A H79A 3.2385 no . 2_676
H45A H79B 3.3129 no . 2_676
H45A H79C 2.8276 no . 2_676
H45A H79D 2.8429 no . 2_676
H45A H79E 3.0311 no . 2_676
H45A H79F 3.3113 no . 2_676
H45A H80A 2.3072 no . 1_556
H45A H80B 2.6085 no . 1_556
H45A H80C 2.2577 no . 1_556
H45A H80F 2.7715 no . 1_556
H45A H78B 2.9681 no . 1_556
H45B C62 3.2720 no . 1_556
H45B C63 3.3161 no . 1_556
H45B H62 3.2516 no . 1_556
H45B H63 3.3455 no . 1_556
H45B H79C 3.2339 no . 2_676
H45B H79D 3.5857 no . 2_676
H45B H79F 3.5718 no . 2_676
H45B H80C 3.0431 no . 1_556
H45B H85 2.7885 no . 2_676
H45C C34 3.1604 no . 2_767
H45C C63 3.2561 no . 1_556
H45C C64 3.5240 no . 1_556
H45C C80A 3.2187 no . 1_556
H45C H34 2.6758 no . 2_767
H45C H48 3.3056 no . 1_556
H45C H63 3.1901 no . 1_556
H45C H80A 3.4472 no . 1_556
H45C H80B 3.0428 no . 1_556
H45C H80C 2.6837 no . 1_556
H45C H80F 3.5326 no . 1_556
H48 H21 3.0168 no . 2_676
H48 H45C 3.3056 no . 1_554
H50 C84 3.5995 no . .
H50 H44C 3.5859 no . 2_676
H50 H82B 3.0447 no . .
H50 H84 2.7583 no . .
H54 C41 3.5276 no . 2_766
H54 C73 3.1499 no . 2_666
H54 H41 3.2690 no . 2_766
H54 H73 2.5320 no . 2_666
H54 H74 3.4457 no . 2_666
H55 C39 3.2299 no . 2_766
H55 C40 2.8104 no . 2_766
H55 C41 3.1867 no . 2_766
H55 C65 3.2912 no . 2_666
H55 C71 3.1626 no . 2_666
H55 C72 3.3045 no . 2_666
H55 C73 3.1699 no . 2_666
H55 H39 3.5129 no . 2_766
H55 H40 2.8455 no . 2_766
H55 H41 3.4527 no . 2_766
H55 H65 2.6019 no . 2_666
H55 H71 2.2788 no . 2_666
H55 H73 2.9478 no . 2_666
H56 O3 2.8538 no . 2_666
H56 C5 3.5114 no . 2_666
H56 C71 3.4756 no . 2_666
H56 C89 3.3822 no . 2_665
H56 H32 3.3116 no . 2_766
H56 H71 2.6484 no . 2_666
H56 H89B 2.6225 no . 2_665
H56 H89C 3.3884 no . 2_665
H57 C6 3.5453 no . 2_666
H57 C7 3.3608 no . 2_666
H57 C8 3.5225 no . 2_666
H57 C29 3.4353 no . 2_666
H57 H29 2.7483 no . 2_666
H57 H33 2.7780 no . 2_766
H57 H89B 3.3110 no . 2_665
H58 C7 3.5665 no . 2_666
H58 C8 3.0589 no . 2_666
H58 H8 2.8144 no . 2_666
H58 H33 3.2906 no . 2_766
H60 C21 3.2010 no . 2_676
H60 C94 3.5940 no . 2_675
H60 H21 2.5245 no . 2_676
H60 H22 3.3873 no . 2_676
H60 H94 2.7722 no . 2_675
H61 C21 3.3479 no . 2_676
H61 C94 3.0582 no . 2_675
H61 C95 3.5834 no . 2_675
H61 H20 3.3799 no . 2_676
H61 H21 2.9213 no . 2_676
H61 H76 2.7584 no . 1_655
H61 H86 2.8499 no . 2_675
H61 H94 2.7655 no . 2_675
H62 C83 2.9987 no . 1_655
H62 C84 2.7899 no . 1_655
H62 C85 2.9400 no . 1_655
H62 C86 3.2665 no . 1_655
H62 C87 3.4265 no . 1_655
H62 C88 3.2950 no . 1_655
H62 H45B 3.2516 no . 1_554
H62 H76 3.2414 no . 1_655
H62 H84 3.1466 no . 1_655
H62 H85 3.3760 no . 1_655
H62 H85 3.4880 no . 2_675
H62 H86 2.8475 no . 2_675
H63 C31 3.5342 no . 2_766
H63 C34 3.3163 no . 2_766
H63 C35 3.0462 no . 2_766
H63 C36 3.1633 no . 2_766
H63 C83 3.3649 no . 1_655
H63 C88 3.2374 no . 1_655
H63 H35 3.3376 no . 2_766
H63 H36 3.5178 no . 2_766
H63 H45B 3.3455 no . 1_554
H63 H45C 3.1901 no . 1_554
H63 H82A 2.9399 no . 1_655
H63 H88 3.2416 no . 1_655
H64 C32 3.0163 no . 2_766
H64 C33 2.8840 no . 2_766
H64 C34 3.3877 no . 2_766
H64 H32 3.2241 no . 2_766
H64 H33 3.0198 no . 2_766
H65 C55 3.0336 no . 2_666
H65 H55 2.6019 no . 2_666
H67 C22 3.1622 no . 2_676
H67 C23 3.5788 no . 2_676
H67 C44 3.5982 no . 2_676
H67 H22 2.6915 no . 2_676
H67 H23 3.4547 no . 2_676
H67 H44C 2.7805 no . 2_676
H68 S1 3.3186 no . 2_676
H68 C15 3.4256 no . 2_676
H68 C23 3.1763 no . 2_676
H68 C44 3.3850 no . 2_676
H68 H22 3.5016 no . 2_676
H68 H23 2.5415 no . 2_676
H68 H38 3.4844 no . 2_676
H68 H44A 3.0200 no . 2_676
H68 H44C 2.8967 no . 2_676
H68 H91 3.5198 no . 2_575
H69 S1 3.1731 no . 2_676
H69 O2 3.3336 no . 2_676
H69 C4 3.3797 no . 2_676
H69 C38 3.5658 no . 2_676
H69 C39 3.3345 no . 2_676
H69 H38 3.2934 no . 2_676
H69 H39 2.8758 no . 2_676
H69 H91 3.4525 no . 2_575
H69 H92 3.3936 no . 2_575
H70 O2 3.3863 no . 2_676
H70 C90 3.3858 no . 1_556
H70 C91 3.0003 no . 1_556
H70 C92 2.9639 no . 1_556
H70 C93 3.2602 no . 1_556
H70 C94 3.5805 no . 1_556
H70 H39 3.2786 no . 1_455
H70 H91 3.3247 no . 1_556
H70 H92 3.2915 no . 1_556
H70 H92 3.4983 no . 2_575
H71 C39 3.4885 no . 1_455
H71 C40 3.5801 no . 1_455
H71 C55 2.9296 no . 2_666
H71 C56 3.1115 no . 2_666
H71 H39 3.1241 no . 1_455
H71 H40 3.3033 no . 1_455
H71 H55 2.2788 no . 2_666
H71 H56 2.6484 no . 2_666
H73 C8 2.9620 no . 2_666
H73 C9 3.0104 no . 2_666
H73 C54 3.0880 no . 2_666
H73 C55 3.2935 no . 2_666
H73 H8 2.8209 no . 2_666
H73 H9 2.9231 no . 2_666
H73 H54 2.5320 no . 2_666
H73 H55 2.9478 no . 2_666
H74 C41 3.1265 no . 2_666
H74 C42 3.1973 no . 2_666
H74 H41 3.1138 no . 1_455
H74 H41 2.5567 no . 2_666
H74 H42 2.6974 no . 2_666
H74 H54 3.4457 no . 2_666
H75 C59 3.5573 no . 1_455
H75 C60 3.5999 no . 1_455
H75 C63 3.4968 no . 1_455
H75 C64 3.4731 no . 1_455
H75 H41 3.3099 no . 2_666
H75 H42 2.8691 no . 2_666
H75 H82A 3.4952 no . .
H76 C60 3.4071 no . 1_455
H76 C61 2.7971 no . 1_455
H76 C62 3.0814 no . 1_455
H76 C93 3.1903 no . 2_575
H76 H40 3.4868 no . 1_455
H76 H61 2.7584 no . 1_455
H76 H62 3.2414 no . 1_455
H76 H84 3.4024 no . .
H76 H93 2.8390 no . 2_575
H77 C92 3.2621 no . 2_575
H77 C93 3.4730 no . 2_575
H77 H40 3.4299 no . 1_455
H77 H84 3.3060 no . .
H77 H92 2.8868 no . 2_575
H77 H93 3.3086 no . 2_575
H79A C20 3.3907 no . 2_676
H79A C21 3.2238 no . 2_676
H79A C79A 3.4284 no . 2_675
H79A C80A 3.2551 no . 2_675
H79A H20 3.5333 no . 2_676
H79A H21 3.2318 no . 2_676
H79A H45A 3.2385 no . 2_676
H79A H79A 2.7914 no . 2_675
H79A H79C 3.3045 no . 2_675
H79A H80A 2.3071 no . 2_675
H79A H80C 3.5670 no . 2_675
H79B C44 3.3778 no . 2_676
H79B H44B 3.4440 no . 2_676
H79B H44C 2.5264 no . 2_676
H79B H45A 3.3129 no . 2_676
H79B H80A 3.4345 no . 2_675
H79B H84 3.2875 no . .
H79C C45 3.4480 no . 2_676
H79C C84 3.2773 no . .
H79C C85 3.3457 no . .
H79C H20 2.9997 no . 1_554
H79C H44B 3.4202 no . 2_676
H79C H44C 3.1045 no . 2_676
H79C H45A 2.8276 no . 2_676
H79C H45B 3.2339 no . 2_676
H79C H79A 3.3045 no . 2_675
H79C H80A 2.9262 no . 2_675
H79C H80C 3.5581 no . 2_675
H79C H84 3.0387 no . .
H79C H85 3.1522 no . .
H79D C78B 3.3820 no . 2_675
H79D C79B 3.2462 no . 2_675
H79D H20 3.1693 no . 1_554
H79D H45A 2.8429 no . 2_676
H79D H45B 3.5857 no . 2_676
H79D H79D 2.4822 no . 2_675
H79D H79E 3.5947 no . 2_675
H79D H80F 3.3989 no . 2_675
H79D H78B 2.7393 no . 2_675
H79E C21 3.3339 no . 2_676
H79E C22 3.4477 no . 2_676
H79E C44 3.4945 no . 2_676
H79E H15 3.3588 no . 2_676
H79E H21 3.4432 no . 2_676
H79E H44C 2.6382 no . 2_676
H79E H45A 3.0311 no . 2_676
H79E H79D 3.5947 no . 2_675
H79F C44 3.5741 no . 2_676
H79F C84 2.7618 no . .
H79F C85 3.0846 no . .
H79F H20 3.2940 no . 1_554
H79F H44B 3.2641 no . 2_676
H79F H44C 3.0159 no . 2_676
H79F H45A 3.3113 no . 2_676
H79F H45B 3.5718 no . 2_676
H79F H84 2.4068 no . .
H79F H85 2.9858 no . .
H80A C19 3.4480 no . 1_554
H80A C20 3.4654 no . 1_554
H80A C45 3.2209 no . 1_554
H80A C79A 3.0094 no . 2_675
H80A H15 2.9435 no . 1_554
H80A H19 3.4734 no . 1_554
H80A H20 3.5051 no . 1_554
H80A H45A 2.3072 no . 1_554
H80A H45C 3.4472 no . 1_554
H80A H79A 2.3071 no . 2_675
H80A H79B 3.4345 no . 2_675
H80A H79C 2.9262 no . 2_675
H80A H80A 3.5818 no . 2_675
H80B C15 3.5143 no . 1_554
H80B C19 3.5418 no . 1_554
H80B C25 3.2145 no . 1_554
H80B C45 3.2654 no . 1_554
H80B H15 2.8697 no . 1_554
H80B H19 3.2151 no . 1_554
H80B H25 2.5735 no . 1_554
H80B H45A 2.6085 no . 1_554
H80B H45C 3.0428 no . 1_554
H80C C45 2.8013 no . 1_554
H80C H21 3.2828 no . 2_676
H80C H45A 2.2577 no . 1_554
H80C H45B 3.0431 no . 1_554
H80C H45C 2.6837 no . 1_554
H80C H79A 3.5670 no . 2_675
H80C H79C 3.5581 no . 2_675
H80D C19 3.1499 no . 1_554
H80D C20 3.4740 no . 1_554
H80D C25 3.5324 no . 1_554
H80D C82 3.2266 no . .
H80D C83 2.9976 no . .
H80D C84 3.0717 no . .
H80D H19 2.5481 no . 1_554
H80D H20 3.1800 no . 1_554
H80D H25 3.3908 no . 1_554
H80D H82B 3.2487 no . .
H80D H82C 2.9009 no . .
H80D H84 3.1578 no . .
H80E C25 3.2816 no . 1_554
H80E C26 3.4230 no . 1_554
H80E H19 3.5343 no . 1_554
H80E H25 2.8338 no . 1_554
H80E H26 3.1093 no . 1_554
H80E H82C 3.3204 no . .
H80F C15 3.5163 no . 1_554
H80F C18 3.5994 no . 1_554
H80F C19 2.9268 no . 1_554
H80F C20 3.3684 no . 1_554
H80F C25 3.2977 no . 1_554
H80F C45 3.5766 no . 1_554
H80F H15 2.7495 no . 1_554
H80F H19 2.6734 no . 1_554
H80F H20 3.4387 no . 1_554
H80F H25 2.7856 no . 1_554
H80F H45A 2.7715 no . 1_554
H80F H45C 3.5326 no . 1_554
H80F H79D 3.3989 no . 2_675
H82A C36 3.5565 no . 2_666
H82A C63 3.4178 no . 1_455
H82A C75 3.5212 no . .
H82A H7 3.2857 no . 2_666
H82A H30 2.8614 no . 2_666
H82A H36 3.2275 no . 2_666
H82A H42 3.0708 no . 2_666
H82A H63 2.9399 no . 1_455
H82A H75 3.4952 no . .
H82B C50 3.4460 no . .
H82B C74 3.5047 no . .
H82B C75 3.3096 no . .
H82B C76 3.2798 no . .
H82B C77 3.4324 no . .
H82B H78A 2.9239 no . .
H82B H7 3.1809 no . 2_666
H82B H8 3.4429 no . 2_666
H82B H50 3.0447 no . .
H82B H80D 3.2487 no . .
H82C C7 3.5368 no . 2_666
H82C C26 3.0894 no . 1_554
H82C C27 3.1697 no . 1_554
H82C C80B 3.5587 no . .
H82C H78A 3.0228 no . .
H82C H7 2.6560 no . 2_666
H82C H26 2.9317 no . 1_554
H82C H27 3.0690 no . 1_554
H82C H30 3.4252 no . 2_666
H82C H80D 2.9009 no . .
H82C H80E 3.3204 no . .
H84 C50 3.5784 no . .
H84 C76 3.4942 no . .
H84 C77 3.4474 no . .
H84 C78A 3.3828 no . .
H84 C79A 3.3990 no . .
H84 C79B 3.3410 no . .
H84 H78A 2.7120 no . .
H84 H44B 3.2131 no . 2_676
H84 H50 2.7583 no . .
H84 H62 3.1466 no . 1_455
H84 H76 3.4024 no . .
H84 H77 3.3060 no . .
H84 H79B 3.2875 no . .
H84 H79C 3.0387 no . .
H84 H79F 2.4068 no . .
H84 H80D 3.1578 no . .
H85 C44 3.4446 no . 2_676
H85 C86 3.1431 no . 2_575
H85 H20 3.3025 no . 1_554
H85 H44B 2.5355 no . 2_676
H85 H45B 2.7885 no . 2_676
H85 H62 3.3760 no . 1_455
H85 H62 3.4880 no . 2_675
H85 H79C 3.1522 no . .
H85 H79F 2.9858 no . .
H85 H86 2.7189 no . 2_575
H86 C61 3.4258 no . 2_675
H86 C62 3.4258 no . 2_675
H86 C85 3.0956 no . 2_575
H86 C86 3.5230 no . 2_575
H86 H20 3.0772 no . 1_554
H86 H44B 3.4265 no . 1_454
H86 H61 2.8499 no . 2_675
H86 H62 2.8475 no . 2_675
H86 H85 2.7189 no . 2_575
H86 H86 3.4833 no . 2_575
H87 C89 3.1339 no . .
H87 C90 3.4189 no . .
H87 C95 3.5905 no . .
H87 H43 3.0038 no . 1_454
H87 H44B 3.2926 no . 1_454
H87 H89A 2.2640 no . .
H87 H89C 3.5969 no . .
H87 H95 3.4579 no . .
H88 C27 3.3319 no . 1_554
H88 C28 3.2382 no . 1_554
H88 C35 3.3500 no . 2_666
H88 C36 3.1243 no . 2_666
H88 H19 3.5207 no . 1_554
H88 H27 3.4348 no . 1_554
H88 H28 3.2815 no . 1_554
H88 H35 3.0108 no . 2_666
H88 H36 2.5673 no . 2_666
H88 H63 3.2416 no . 1_455
H88 H89A 3.3486 no . .
H89A C87 3.0961 no . .
H89A H13 3.5906 no . 1_454
H89A H28 3.5755 no . 1_554
H89A H29 3.1553 no . 1_554
H89A H35 3.5211 no . 2_666
H89A H43 3.4974 no . 1_454
H89A H87 2.2640 no . .
H89A H88 3.3486 no . .
H89B O3 3.1910 no . 1_554
H89B C29 3.4503 no . 1_554
H89B C56 3.3088 no . 2_665
H89B H29 2.6506 no . 1_554
H89B H32 3.3987 no . 1_454
H89B H56 2.6225 no . 2_665
H89B H57 3.3110 no . 2_665
H89C C13 3.5441 no . 1_454
H89C C32 3.2098 no . 1_454
H89C C38 3.4510 no . 1_454
H89C H13 2.7844 no . 1_454
H89C H32 2.6989 no . 1_454
H89C H38 2.9440 no . 1_454
H89C H44A 3.4897 no . 1_454
H89C H56 3.3884 no . 2_665
H89C H87 3.5969 no . .
H91 C38 3.1452 no . 1_454
H91 C39 3.3736 no . 1_454
H91 C44 3.5844 no . 1_454
H91 H38 2.4440 no . 1_454
H91 H39 2.9087 no . 1_454
H91 H44A 2.6057 no . 1_454
H91 H68 3.5198 no . 2_575
H91 H69 3.4525 no . 2_575
H91 H70 3.3247 no . 1_554
H92 C67 3.5653 no . 2_575
H92 C68 3.2884 no . 2_575
H92 C69 3.0499 no . 2_575
H92 C70 3.1072 no . 2_575
H92 C71 3.3754 no . 2_575
H92 C77 3.5086 no . 2_575
H92 H39 3.3529 no . 2_675
H92 H44A 3.5595 no . 1_454
H92 H69 3.3936 no . 2_575
H92 H70 3.2915 no . 1_554
H92 H70 3.4983 no . 2_575
H92 H77 2.8868 no . 2_575
H93 O1 2.6098 no . 2_675
H93 C3 3.1170 no . 2_675
H93 C39 3.5652 no . 2_675
H93 C40 3.3465 no . 2_675
H93 C76 3.1895 no . 2_575
H93 C77 3.4395 no . 2_575
H93 H39 3.2585 no . 2_675
H93 H40 2.8374 no . 2_675
H93 H76 2.8390 no . 2_575
H93 H77 3.3086 no . 2_575
H94 O1 3.1692 no . 2_675
H94 O2 3.2118 no . 2_675
H94 C3 3.2763 no . 2_675
H94 C4 3.3193 no . 2_675
H94 C21 3.5696 no . 1_554
H94 C22 3.5699 no . 1_554
H94 C60 3.3892 no . 2_675
H94 C61 3.3770 no . 2_675
H94 H22 3.5877 no . 1_554
H94 H60 2.7722 no . 2_675
H94 H61 2.7655 no . 2_675
H95 O3 3.2984 no . 1_554
H95 C18 3.3221 no . 1_554
H95 C19 3.2565 no . 1_554
H95 C20 3.3227 no . 1_554
H95 C21 3.4463 no . 1_554
H95 C22 3.4638 no . 1_554
H95 C23 3.3965 no . 1_554
H95 H87 3.4579 no . .
H78B C21 3.3653 no . 2_676
H78B H21 2.9031 no . 2_676
H78B H45A 2.9681 no . 1_554
H78B H79D 2.7393 no . 2_675

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 984348'
#######################################################################
#
#                 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_FeCN_20140130_4

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

_chemical_formula_sum            'C124 H119 Fe N6 S2'
_chemical_formula_moiety         'C124 H119 Fe N6 S2'
_chemical_formula_weight         1813.31
_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                   15.521(4)
_cell_length_b                   19.590(5)
_cell_length_c                   20.683(5)
_cell_angle_alpha                107.334(3)
_cell_angle_beta                 108.6612(3)
_cell_angle_gamma                105.3219(14)
_cell_volume                     5219(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11187
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1926.00
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.977

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            52730
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_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             23560
_reflns_number_gt                16630
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2060
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23560
_refine_ls_number_parameters     1171
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0995P)²+1.5138P] 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         0.810
_refine_diff_density_min         -0.590
_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 0.16545(2) 0.736760(19) 0.734835(18) 0.03061(10) Uani 1.0 2 d . . .
S1 S 0.08223(5) 0.65597(4) 0.77427(3) 0.03721(15) Uani 1.0 2 d . . .
S2 S 0.25669(5) 0.82988(4) 0.71134(3) 0.03741(15) Uani 1.0 2 d . . .
N1 N 0.24196(14) 0.81092(11) 0.84233(10) 0.0269(4) Uani 1.0 2 d . . .
N2 N 0.09476(15) 0.71286(11) 0.91481(11) 0.0328(5) Uani 1.0 2 d . . .
N3 N 0.40028(15) 0.96569(11) 0.82325(11) 0.0324(5) Uani 1.0 2 d . . .
N4 N 0.31989(16) 0.66711(13) 0.75408(12) 0.0402(5) Uani 1.0 2 d . . .
N5 N 0.05338(19) 0.63217(14) 0.57136(13) 0.0480(6) Uani 1.0 2 d . . .
N6 N 0.02488(16) 0.81942(13) 0.72861(13) 0.0421(5) Uani 1.0 2 d . . .
C1 C 0.12968(17) 0.72154(13) 0.86770(13) 0.0287(5) Uani 1.0 2 d . . .
C2 C 0.33377(17) 0.89846(13) 0.80324(13) 0.0294(5) Uani 1.0 2 d . . .
C3 C 0.21702(17) 0.79532(13) 0.89503(13) 0.0283(5) Uani 1.0 2 d . . .
C4 C 0.26950(18) 0.84572(14) 0.97054(13) 0.0346(5) Uani 1.0 2 d . . .
C5 C 0.34700(19) 0.91495(15) 0.99317(13) 0.0378(6) Uani 1.0 2 d . . .
C6 C 0.37005(18) 0.93242(14) 0.93878(13) 0.0330(5) Uani 1.0 2 d . . .
C7 C 0.31678(16) 0.87918(13) 0.86368(12) 0.0271(5) Uani 1.0 2 d . . .
C8 C 0.00923(18) 0.64315(14) 0.88743(14) 0.0332(5) Uani 1.0 2 d . . .
C9 C 0.02227(18) 0.57722(14) 0.89503(14) 0.0351(6) Uani 1.0 2 d . . .
C10 C -0.06080(19) 0.50981(15) 0.86858(15) 0.0382(6) Uani 1.0 2 d . . .
C11 C -0.1569(2) 0.50614(15) 0.83588(16) 0.0401(6) Uani 1.0 2 d . . .
C12 C -0.16772(19) 0.57342(15) 0.83350(15) 0.0392(6) Uani 1.0 2 d . . .
C13 C -0.08559(19) 0.64234(14) 0.85819(14) 0.0355(6) Uani 1.0 2 d . . .
C14 C -0.09896(19) 0.71705(15) 0.85992(15) 0.0374(6) Uani 1.0 2 d . . .
C15 C -0.1732(2) 0.71049(16) 0.78696(16) 0.0414(6) Uani 1.0 2 d . . .
C16 C -0.2032(3) 0.65068(18) 0.71804(17) 0.0506(7) Uani 1.0 2 d . . .
C17 C -0.2678(3) 0.6478(2) 0.65207(19) 0.0591(8) Uani 1.0 2 d . . .
C18 C -0.3027(3) 0.7064(3) 0.6541(2) 0.0597(9) Uani 1.0 2 d . . .
C19 C -0.2713(3) 0.7677(2) 0.7220(2) 0.0569(8) Uani 1.0 2 d . . .
C20 C -0.2081(3) 0.76924(18) 0.78659(19) 0.0495(7) Uani 1.0 2 d . . .
C21 C -0.1160(2) 0.75131(15) 0.92922(16) 0.0402(6) Uani 1.0 2 d . . .
C22 C -0.2094(3) 0.73878(18) 0.92714(19) 0.0517(7) Uani 1.0 2 d . . .
C23 C -0.2203(3) 0.7681(2) 0.9929(2) 0.0629(9) Uani 1.0 2 d . . .
C24 C -0.1385(3) 0.8096(2) 1.0612(2) 0.0612(9) Uani 1.0 2 d . . .
C25 C -0.0455(3) 0.82137(19) 1.06430(19) 0.0615(9) Uani 1.0 2 d . . .
C26 C -0.0341(3) 0.79213(17) 0.99957(17) 0.0497(7) Uani 1.0 2 d . . .
C27 C 0.12738(18) 0.58367(15) 0.93490(15) 0.0384(6) Uani 1.0 2 d . . .
C28 C 0.13107(19) 0.50393(15) 0.92227(17) 0.0406(6) Uani 1.0 2 d . . .
C29 C 0.1401(2) 0.47408(17) 0.97521(18) 0.0460(7) Uani 1.0 2 d . . .
C30 C 0.1370(3) 0.39861(19) 0.9591(2) 0.0547(8) Uani 1.0 2 d . . .
C31 C 0.1253(3) 0.3534(2) 0.8894(3) 0.0618(9) Uani 1.0 2 d . . .
C32 C 0.1167(3) 0.3825(2) 0.8352(2) 0.0616(9) Uani 1.0 2 d . . .
C33 C 0.1191(3) 0.45697(18) 0.85148(18) 0.0503(7) Uani 1.0 2 d . . .
C34 C 0.1764(2) 0.64064(15) 1.01773(16) 0.0416(6) Uani 1.0 2 d . . .
C35 C 0.1206(3) 0.65855(18) 1.05611(17) 0.0482(7) Uani 1.0 2 d . . .
C36 C 0.1666(3) 0.71310(19) 1.13065(19) 0.0585(8) Uani 1.0 2 d . . .
C37 C 0.2688(3) 0.7502(2) 1.1680(2) 0.0674(10) Uani 1.0 2 d . . .
C38 C 0.3238(3) 0.7316(3) 1.1316(3) 0.0723(11) Uani 1.0 2 d . . .
C39 C 0.2791(3) 0.6767(2) 1.0566(2) 0.0587(8) Uani 1.0 2 d . . .
C40 C -0.2440(2) 0.42865(17) 0.80293(19) 0.0507(7) Uani 1.0 2 d . . .
C41 C -0.3381(3) 0.4362(2) 0.8052(3) 0.0737(12) Uani 1.0 2 d . . .
C42 C -0.2623(4) 0.3801(3) 0.7235(3) 0.0911(14) Uani 1.0 2 d . . .
C43 C 0.40203(19) 0.99406(14) 0.76757(13) 0.0338(5) Uani 1.0 2 d . . .
C44 C 0.3554(2) 1.04604(15) 0.76166(14) 0.0379(6) Uani 1.0 2 d . . .
C45 C 0.3576(2) 1.07802(16) 0.71023(16) 0.0431(6) Uani 1.0 2 d . . .
C46 C 0.4051(3) 1.05997(18) 0.66432(17) 0.0468(7) Uani 1.0 2 d . . .
C47 C 0.4501(2) 1.00881(17) 0.67131(16) 0.0440(7) Uani 1.0 2 d . . .
C48 C 0.4498(2) 0.97497(15) 0.72210(14) 0.0377(6) Uani 1.0 2 d . . .
C49 C 0.50136(19) 0.91975(15) 0.72931(14) 0.0366(6) Uani 1.0 2 d . . .
C50 C 0.6061(2) 0.96107(15) 0.79303(14) 0.0382(6) Uani 1.0 2 d . . .
C51 C 0.6656(2) 1.03862(16) 0.81479(15) 0.0424(6) Uani 1.0 2 d . . .
C52 C 0.7615(3) 1.07283(17) 0.87052(16) 0.0472(7) Uani 1.0 2 d . . .
C53 C 0.8010(3) 1.03140(18) 0.90572(16) 0.0488(7) Uani 1.0 2 d . . .
C54 C 0.7427(3) 0.95412(19) 0.88497(17) 0.0521(7) Uani 1.0 2 d . . .
C55 C 0.6469(3) 0.91941(17) 0.82891(16) 0.0462(7) Uani 1.0 2 d . . .
C56 C 0.4978(2) 0.87122(15) 0.65458(15) 0.0387(6) Uani 1.0 2 d . . .
C57 C 0.5810(3) 0.87517(18) 0.64235(17) 0.0487(7) Uani 1.0 2 d . . .
C58 C 0.5730(3) 0.8283(2) 0.57326(18) 0.0587(9) Uani 1.0 2 d . . .
C59 C 0.4827(3) 0.7769(2) 0.51626(18) 0.0584(8) Uani 1.0 2 d . . .
C60 C 0.3988(3) 0.7720(3) 0.52731(18) 0.0681(10) Uani 1.0 2 d . . .
C61 C 0.4066(3) 0.8185(2) 0.59599(18) 0.0593(9) Uani 1.0 2 d . . .
C62 C 0.30183(19) 1.06446(15) 0.81097(14) 0.0369(6) Uani 1.0 2 d . . .
C63 C 0.2345(2) 1.10447(16) 0.78617(15) 0.0409(6) Uani 1.0 2 d . . .
C64 C 0.1356(3) 1.0611(2) 0.73812(18) 0.0533(8) Uani 1.0 2 d . . .
C65 C 0.0726(3) 1.0961(3) 0.7131(2) 0.0659(10) Uani 1.0 2 d . . .
C66 C 0.1092(3) 1.1754(3) 0.7352(2) 0.0639(9) Uani 1.0 2 d . . .
C67 C 0.2075(3) 1.2199(2) 0.78361(19) 0.0577(8) Uani 1.0 2 d . . .
C68 C 0.2698(3) 1.18439(18) 0.80905(18) 0.0487(7) Uani 1.0 2 d . . .
C69 C 0.3728(2) 1.11006(15) 0.89421(15) 0.0393(6) Uani 1.0 2 d . . .
C70 C 0.3397(3) 1.10278(18) 0.94728(17) 0.0532(8) Uani 1.0 2 d . . .
C71 C 0.4029(4) 1.1448(3) 1.02359(19) 0.0688(10) Uani 1.0 2 d . . .
C72 C 0.4985(4) 1.1954(3) 1.0469(2) 0.0706(11) Uani 1.0 2 d . . .
C73 C 0.5319(3) 1.2034(2) 0.9948(2) 0.0656(10) Uani 1.0 2 d . . .
C74 C 0.4695(3) 1.16068(18) 0.91885(18) 0.0527(8) Uani 1.0 2 d . . .
C75 C 0.4072(3) 1.0969(2) 0.60933(19) 0.0588(9) Uani 1.0 2 d . . .
C76 C 0.3055(4) 1.0852(4) 0.5572(3) 0.0928(15) Uani 1.0 2 d . . .
C77 C 0.4730(4) 1.1832(3) 0.6516(3) 0.0975(16) Uani 1.0 2 d . . .
C78 C 0.26001(19) 0.69314(14) 0.74528(13) 0.0355(6) Uani 1.0 2 d . . .
C79 C 0.09656(19) 0.67154(15) 0.63612(14) 0.0373(6) Uani 1.0 2 d . . .
C80 C 0.07509(18) 0.78459(15) 0.72863(13) 0.0357(6) Uani 1.0 2 d . . .
C81 C 0.39438(19) 0.63850(15) 0.76763(16) 0.0415(6) Uani 1.0 2 d . . .
C82 C 0.4061(3) 0.60458(17) 0.81903(18) 0.0508(7) Uani 1.0 2 d . . .
C83 C 0.4831(3) 0.5796(2) 0.8330(3) 0.0686(10) Uani 1.0 2 d . . .
C84 C 0.5440(3) 0.5889(3) 0.7977(3) 0.0793(13) Uani 1.0 2 d . . .
C85 C 0.5301(3) 0.6218(2) 0.7471(3) 0.0689(11) Uani 1.0 2 d . . .
C86 C 0.4545(2) 0.64811(17) 0.73054(18) 0.0486(7) Uani 1.0 2 d . . .
C87 C 0.3400(3) 0.5953(3) 0.8573(2) 0.0668(10) Uani 1.0 2 d . . .
C88 C 0.4373(3) 0.6845(3) 0.6758(2) 0.0669(10) Uani 1.0 2 d . . .
C89 C -0.0007(3) 0.58904(15) 0.49415(14) 0.0423(6) Uani 1.0 2 d . . .
C90 C 0.0502(3) 0.57882(17) 0.44971(18) 0.0537(8) Uani 1.0 2 d . . .
C91 C -0.0072(4) 0.53597(19) 0.37282(19) 0.0672(10) Uani 1.0 2 d . . .
C92 C -0.1075(4) 0.5063(2) 0.34264(19) 0.0711(11) Uani 1.0 2 d . . .
C93 C -0.1561(3) 0.5183(2) 0.3877(2) 0.0697(10) Uani 1.0 2 d . . .
C94 C -0.1036(3) 0.55996(17) 0.46508(17) 0.0522(8) Uani 1.0 2 d . . .
C95 C -0.1534(3) 0.5744(3) 0.5164(3) 0.0789(12) Uani 1.0 2 d . . .
C96 C 0.1611(3) 0.6129(3) 0.4850(3) 0.0822(13) Uani 1.0 2 d . . .
C97 C -0.0227(2) 0.87049(16) 0.73780(16) 0.0409(6) Uani 1.0 2 d . . .
C98 C -0.0929(2) 0.86839(18) 0.67412(17) 0.0474(7) Uani 1.0 2 d . . .
C99 C -0.1371(3) 0.9214(2) 0.6862(2) 0.0572(8) Uani 1.0 2 d . . .
C100 C -0.1129(3) 0.9724(2) 0.7584(3) 0.0629(9) Uani 1.0 2 d . . .
C101 C -0.0437(3) 0.97226(18) 0.81971(19) 0.0552(8) Uani 1.0 2 d . . .
C102 C 0.0041(2) 0.92176(16) 0.81127(17) 0.0457(7) Uani 1.0 2 d . . .
C103 C 0.0803(3) 0.92137(19) 0.87758(18) 0.0572(8) Uani 1.0 2 d . . .
C104 C -0.1202(3) 0.8110(3) 0.59649(19) 0.0630(9) Uani 1.0 2 d . . .
C105 C 0.0838(4) 0.8020(3) 0.5241(3) 0.0773(11) Uani 1.0 2 d . . .
C106 C -0.0054(4) 0.7650(3) 0.4602(3) 0.0818(12) Uani 1.0 2 d . . .
C107 C -0.0554(4) 0.8074(3) 0.4370(3) 0.0900(14) Uani 1.0 2 d . . .
C108 C -0.0173(5) 0.8865(4) 0.4777(3) 0.1003(16) Uani 1.0 2 d . . .
C109 C 0.0727(4) 0.9228(3) 0.5401(3) 0.0915(14) Uani 1.0 2 d . . .
C110 C 0.1217(4) 0.8815(3) 0.5632(3) 0.0794(12) Uani 1.0 2 d . . .
C111 C 0.2345(8) 0.8398(7) 0.4151(7) 0.201(5) Uani 1.0 2 d . . .
C112 C 0.3239(6) 0.8924(4) 0.4354(4) 0.136(3) Uani 1.0 2 d . . .
C113 C 0.3337(5) 0.9318(5) 0.3961(5) 0.137(3) Uani 1.0 2 d . . .
C114 C 0.2582(6) 0.9167(5) 0.3317(5) 0.122(3) Uani 1.0 2 d . . .
C115 C 0.1697(6) 0.8632(5) 0.3093(5) 0.141(3) Uani 1.0 2 d . . .
C116 C 0.1577(6) 0.8203(6) 0.3465(8) 0.204(6) Uani 1.0 2 d . . .
C117 C 0.4988(9) 0.5655(6) 0.4368(6) 0.210(5) Uani 1.0 2 d . . .
C118 C 0.5881(8) 0.6183(9) 0.4308(6) 0.230(7) Uani 1.0 2 d . . .
C119 C 0.6041(9) 0.6066(6) 0.3679(5) 0.200(5) Uani 1.0 2 d . . .
C120 C 0.6816(8) 0.6538(7) 0.3642(7) 0.200(5) Uani 1.0 2 d . . .
C121 C 0.6865(10) 0.6327(6) 0.2896(6) 0.301(10) Uani 1.0 2 d . . .
H4 H 0.2522 0.8327 1.0067 0.0415 Uiso 1.0 2 calc R . .
H5 H 0.3838 0.9499 1.0448 0.0453 Uiso 1.0 2 calc R . .
H6 H 0.4218 0.9804 0.9527 0.0396 Uiso 1.0 2 calc R . .
H10 H -0.0522 0.4648 0.8728 0.0459 Uiso 1.0 2 calc R . .
H10A H 0.0502 0.9095 0.9101 0.0687 Uiso 1.0 2 calc R . .
H10B H 0.1355 0.9727 0.9059 0.0687 Uiso 1.0 2 calc R . .
H10C H 0.1049 0.8817 0.8600 0.0687 Uiso 1.0 2 calc R . .
H10D H -0.1469 0.7579 0.5924 0.0757 Uiso 1.0 2 calc R . .
H10E H -0.0611 0.8193 0.5870 0.0757 Uiso 1.0 2 calc R . .
H10F H -0.1703 0.8184 0.5594 0.0757 Uiso 1.0 2 calc R . .
H11A H 0.4972 0.5127 0.4231 0.2522 Uiso 1.0 2 calc R . .
H11B H 0.4369 0.5639 0.4026 0.2522 Uiso 1.0 2 calc R . .
H11C H 0.5062 0.5868 0.4885 0.2522 Uiso 1.0 2 calc R . .
H11D H 0.5879 0.6711 0.4478 0.2764 Uiso 1.0 2 calc R . .
H11E H 0.6483 0.6213 0.4695 0.2764 Uiso 1.0 2 calc R . .
H11F H 0.6056 0.5542 0.3512 0.2403 Uiso 1.0 2 calc R . .
H11G H 0.5438 0.6030 0.3288 0.2403 Uiso 1.0 2 calc R . .
H12 H -0.2324 0.5729 0.8147 0.0470 Uiso 1.0 2 calc R . .
H12A H 0.7431 0.6566 0.4012 0.2405 Uiso 1.0 2 calc R . .
H12B H 0.6818 0.7068 0.3805 0.2405 Uiso 1.0 2 calc R . .
H12C H 0.6271 0.6311 0.2522 0.3611 Uiso 1.0 2 calc R . .
H12D H 0.6898 0.5815 0.2734 0.3611 Uiso 1.0 2 calc R . .
H12E H 0.7456 0.6719 0.2947 0.3611 Uiso 1.0 2 calc R . .
H14 H -0.0333 0.7544 0.8698 0.0448 Uiso 1.0 2 calc R . .
H16 H -0.1789 0.6107 0.7159 0.0607 Uiso 1.0 2 calc R . .
H17 H -0.2883 0.6057 0.6054 0.0709 Uiso 1.0 2 calc R . .
H18 H -0.3478 0.7042 0.6091 0.0717 Uiso 1.0 2 calc R . .
H19 H -0.2935 0.8087 0.7240 0.0683 Uiso 1.0 2 calc R . .
H20 H -0.1870 0.8119 0.8329 0.0594 Uiso 1.0 2 calc R . .
H22 H -0.2666 0.7099 0.8803 0.0620 Uiso 1.0 2 calc R . .
H23 H -0.2846 0.7593 0.9905 0.0754 Uiso 1.0 2 calc R . .
H24 H -0.1461 0.8300 1.1059 0.0734 Uiso 1.0 2 calc R . .
H25 H 0.0112 0.8499 1.1114 0.0738 Uiso 1.0 2 calc R . .
H26 H 0.0305 0.7998 1.0028 0.0597 Uiso 1.0 2 calc R . .
H27 H 0.1665 0.6067 0.9109 0.0460 Uiso 1.0 2 calc R . .
H29 H 0.1485 0.5052 1.0236 0.0552 Uiso 1.0 2 calc R . .
H30 H 0.1431 0.3788 0.9962 0.0657 Uiso 1.0 2 calc R . .
H31 H 0.1232 0.3021 0.8783 0.0741 Uiso 1.0 2 calc R . .
H32 H 0.1092 0.3514 0.7871 0.0739 Uiso 1.0 2 calc R . .
H33 H 0.1124 0.4765 0.8141 0.0603 Uiso 1.0 2 calc R . .
H35 H 0.0504 0.6333 1.0312 0.0579 Uiso 1.0 2 calc R . .
H36 H 0.1276 0.7249 1.1560 0.0702 Uiso 1.0 2 calc R . .
H37 H 0.3000 0.7883 1.2185 0.0809 Uiso 1.0 2 calc R . .
H38 H 0.3940 0.7561 1.1575 0.0868 Uiso 1.0 2 calc R . .
H39 H 0.3190 0.6643 1.0323 0.0705 Uiso 1.0 2 calc R . .
H40 H -0.2245 0.3999 0.8339 0.0609 Uiso 1.0 2 calc R . .
H41A H -0.3583 0.4656 0.7766 0.0884 Uiso 1.0 2 calc R . .
H41B H -0.3257 0.4637 0.8574 0.0884 Uiso 1.0 2 calc R . .
H41C H -0.3909 0.3842 0.7830 0.0884 Uiso 1.0 2 calc R . .
H42A H -0.2030 0.3708 0.7245 0.1094 Uiso 1.0 2 calc R . .
H42B H -0.2773 0.4082 0.6921 0.1094 Uiso 1.0 2 calc R . .
H42C H -0.3184 0.3302 0.7026 0.1094 Uiso 1.0 2 calc R . .
H45 H 0.3260 1.1130 0.7062 0.0517 Uiso 1.0 2 calc R . .
H47 H 0.4825 0.9960 0.6404 0.0528 Uiso 1.0 2 calc R . .
H49 H 0.4625 0.8820 0.7434 0.0439 Uiso 1.0 2 calc R . .
H51 H 0.6398 1.0682 0.7910 0.0508 Uiso 1.0 2 calc R . .
H52 H 0.8009 1.1257 0.8847 0.0567 Uiso 1.0 2 calc R . .
H53 H 0.8672 1.0553 0.9437 0.0586 Uiso 1.0 2 calc R . .
H54 H 0.7688 0.9252 0.9094 0.0625 Uiso 1.0 2 calc R . .
H55 H 0.6082 0.8663 0.8145 0.0554 Uiso 1.0 2 calc R . .
H57 H 0.6446 0.9103 0.6815 0.0585 Uiso 1.0 2 calc R . .
H58 H 0.6311 0.8322 0.5659 0.0704 Uiso 1.0 2 calc R . .
H59 H 0.4778 0.7449 0.4694 0.0701 Uiso 1.0 2 calc R . .
H60 H 0.3355 0.7367 0.4878 0.0817 Uiso 1.0 2 calc R . .
H61 H 0.3482 0.8142 0.6031 0.0712 Uiso 1.0 2 calc R . .
H62 H 0.2581 1.0132 0.8053 0.0442 Uiso 1.0 2 calc R . .
H64 H 0.1099 1.0062 0.7217 0.0639 Uiso 1.0 2 calc R . .
H65 H 0.0043 1.0652 0.6807 0.0791 Uiso 1.0 2 calc R . .
H66 H 0.0668 1.1993 0.7171 0.0766 Uiso 1.0 2 calc R . .
H67 H 0.2329 1.2748 0.7998 0.0693 Uiso 1.0 2 calc R . .
H68 H 0.3376 1.2156 0.8426 0.0585 Uiso 1.0 2 calc R . .
H70 H 0.2733 1.0689 0.9317 0.0638 Uiso 1.0 2 calc R . .
H71 H 0.3800 1.1385 1.0597 0.0826 Uiso 1.0 2 calc R . .
H72 H 0.5411 1.2247 1.0990 0.0848 Uiso 1.0 2 calc R . .
H73 H 0.5977 1.2383 1.0107 0.0787 Uiso 1.0 2 calc R . .
H74 H 0.4935 1.1662 0.8830 0.0632 Uiso 1.0 2 calc R . .
H75 H 0.4368 1.0718 0.5778 0.0706 Uiso 1.0 2 calc R . .
H76A H 0.2745 1.1091 0.5868 0.1114 Uiso 1.0 2 calc R . .
H76B H 0.2645 1.0293 0.5280 0.1114 Uiso 1.0 2 calc R . .
H76C H 0.3114 1.1097 0.5229 0.1114 Uiso 1.0 2 calc R . .
H77A H 0.5403 1.1902 0.6822 0.1170 Uiso 1.0 2 calc R . .
H77B H 0.4467 1.2090 0.6842 0.1170 Uiso 1.0 2 calc R . .
H77C H 0.4746 1.2061 0.6156 0.1170 Uiso 1.0 2 calc R . .
H83 H 0.4939 0.5560 0.8672 0.0823 Uiso 1.0 2 calc R . .
H84 H 0.5970 0.5722 0.8086 0.0951 Uiso 1.0 2 calc R . .
H85 H 0.5729 0.6266 0.7231 0.0827 Uiso 1.0 2 calc R . .
H87A H 0.3795 0.6239 0.9119 0.0802 Uiso 1.0 2 calc R . .
H87B H 0.3068 0.5400 0.8448 0.0802 Uiso 1.0 2 calc R . .
H87C H 0.2902 0.6160 0.8406 0.0802 Uiso 1.0 2 calc R . .
H88A H 0.4228 0.6470 0.6261 0.0802 Uiso 1.0 2 calc R . .
H88B H 0.4967 0.7309 0.6928 0.0802 Uiso 1.0 2 calc R . .
H88C H 0.3811 0.6994 0.6726 0.0802 Uiso 1.0 2 calc R . .
H91 H 0.0246 0.5273 0.3407 0.0807 Uiso 1.0 2 calc R . .
H92 H -0.1448 0.4769 0.2899 0.0854 Uiso 1.0 2 calc R . .
H93 H -0.2265 0.4978 0.3654 0.0837 Uiso 1.0 2 calc R . .
H95A H -0.1962 0.5244 0.5113 0.0946 Uiso 1.0 2 calc R . .
H95B H -0.1935 0.6035 0.5029 0.0946 Uiso 1.0 2 calc R . .
H95C H -0.1030 0.6047 0.5685 0.0946 Uiso 1.0 2 calc R . .
H96A H 0.1858 0.5914 0.5208 0.0986 Uiso 1.0 2 calc R . .
H96B H 0.1859 0.6697 0.5115 0.0986 Uiso 1.0 2 calc R . .
H96C H 0.1843 0.6000 0.4459 0.0986 Uiso 1.0 2 calc R . .
H99 H -0.1844 0.9226 0.6444 0.0686 Uiso 1.0 2 calc R . .
H100 H -0.1445 1.0076 0.7657 0.0755 Uiso 1.0 2 calc R . .
H101 H -0.0282 1.0075 0.8688 0.0662 Uiso 1.0 2 calc R . .
H105 H 0.1186 0.7727 0.5407 0.0928 Uiso 1.0 2 calc R . .
H106 H -0.0318 0.7101 0.4325 0.0981 Uiso 1.0 2 calc R . .
H107 H -0.1164 0.7822 0.3930 0.1080 Uiso 1.0 2 calc R . .
H108 H -0.0527 0.9162 0.4628 0.1204 Uiso 1.0 2 calc R . .
H109 H 0.1003 0.9779 0.5671 0.1098 Uiso 1.0 2 calc R . .
H110 H 0.1830 0.9072 0.6070 0.0953 Uiso 1.0 2 calc R . .
H111 H 0.2233 0.8159 0.4471 0.2418 Uiso 1.0 2 calc R . .
H112 H 0.3795 0.9008 0.4781 0.1629 Uiso 1.0 2 calc R . .
H113 H 0.3960 0.9726 0.4131 0.1649 Uiso 1.0 2 calc R . .
H114 H 0.2687 0.9445 0.3025 0.1465 Uiso 1.0 2 calc R . .
H115 H 0.1150 0.8558 0.2665 0.1688 Uiso 1.0 2 calc R . .
H116 H 0.0973 0.7766 0.3268 0.2444 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 2.2807(10) yes . .
Fe1 S2 2.2744(10) yes . .
Fe1 N1 1.9844(17) yes . .
Fe1 C78 1.871(4) yes . .
Fe1 C79 1.809(3) yes . .
Fe1 C80 1.874(4) yes . .
S1 C1 1.743(3) yes . .
S2 C2 1.739(2) yes . .
N1 C3 1.355(4) yes . .
N1 C7 1.353(3) yes . .
N2 C1 1.288(4) yes . .
N2 C8 1.431(3) yes . .
N3 C2 1.286(3) yes . .
N3 C43 1.425(4) yes . .
N4 C78 1.164(5) yes . .
N4 C81 1.399(5) yes . .
N5 C79 1.173(3) yes . .
N5 C89 1.390(4) yes . .
N6 C80 1.164(5) yes . .
N6 C97 1.396(5) yes . .
C1 C3 1.495(3) yes . .
C2 C7 1.488(5) yes . .
C3 C4 1.385(3) yes . .
C4 C5 1.380(4) yes . .
C5 C6 1.390(5) yes . .
C6 C7 1.393(3) yes . .
C8 C9 1.405(5) yes . .
C8 C13 1.394(4) yes . .
C9 C10 1.387(4) yes . .
C9 C27 1.525(4) yes . .
C10 C11 1.398(5) yes . .
C11 C12 1.385(5) yes . .
C11 C40 1.518(4) yes . .
C12 C13 1.404(4) yes . .
C13 C14 1.523(5) yes . .
C14 C15 1.522(5) yes . .
C14 C21 1.529(5) yes . .
C15 C16 1.383(4) yes . .
C15 C20 1.396(6) yes . .
C16 C17 1.385(5) yes . .
C17 C18 1.387(7) yes . .
C18 C19 1.379(5) yes . .
C19 C20 1.366(6) yes . .
C21 C22 1.390(5) yes . .
C21 C26 1.399(4) yes . .
C22 C23 1.393(7) yes . .
C23 C24 1.375(5) yes . .
C24 C25 1.377(7) yes . .
C25 C26 1.379(6) yes . .
C27 C28 1.525(5) yes . .
C27 C34 1.529(4) yes . .
C28 C29 1.374(6) yes . .
C28 C33 1.399(5) yes . .
C29 C30 1.399(6) yes . .
C30 C31 1.371(6) yes . .
C31 C32 1.388(7) yes . .
C32 C33 1.383(6) yes . .
C34 C35 1.392(6) yes . .
C34 C39 1.389(4) yes . .
C35 C36 1.393(4) yes . .
C36 C37 1.382(6) yes . .
C37 C38 1.356(8) yes . .
C38 C39 1.403(5) yes . .
C40 C41 1.520(6) yes . .
C40 C42 1.520(6) yes . .
C43 C44 1.408(5) yes . .
C43 C48 1.399(5) yes . .
C44 C45 1.391(5) yes . .
C44 C62 1.530(5) yes . .
C45 C46 1.399(6) yes . .
C46 C47 1.380(6) yes . .
C46 C75 1.523(6) yes . .
C47 C48 1.400(5) yes . .
C48 C49 1.520(5) yes . .
C49 C50 1.527(4) yes . .
C49 C56 1.529(5) yes . .
C50 C51 1.396(4) yes . .
C50 C55 1.397(5) yes . .
C51 C52 1.382(4) yes . .
C52 C53 1.376(6) yes . .
C53 C54 1.391(5) yes . .
C54 C55 1.381(4) yes . .
C56 C57 1.379(6) yes . .
C56 C61 1.387(4) yes . .
C57 C58 1.395(5) yes . .
C58 C59 1.362(4) yes . .
C59 C60 1.377(7) yes . .
C60 C61 1.387(6) yes . .
C62 C63 1.517(5) yes . .
C62 C69 1.525(4) yes . .
C63 C64 1.376(4) yes . .
C63 C68 1.384(5) yes . .
C64 C65 1.391(7) yes . .
C65 C66 1.375(7) yes . .
C66 C67 1.375(5) yes . .
C67 C68 1.394(6) yes . .
C69 C70 1.380(6) yes . .
C69 C74 1.385(4) yes . .
C70 C71 1.393(4) yes . .
C71 C72 1.378(6) yes . .
C72 C73 1.366(7) yes . .
C73 C74 1.386(5) yes . .
C75 C76 1.510(7) yes . .
C75 C77 1.517(6) yes . .
C81 C82 1.402(6) yes . .
C81 C86 1.395(6) yes . .
C82 C83 1.387(6) yes . .
C82 C87 1.491(7) yes . .
C83 C84 1.375(8) yes . .
C84 C85 1.375(8) yes . .
C85 C86 1.388(6) yes . .
C86 C88 1.500(7) yes . .
C89 C90 1.396(6) yes . .
C89 C94 1.392(5) yes . .
C90 C91 1.389(5) yes . .
C90 C96 1.497(6) yes . .
C91 C92 1.354(7) yes . .
C92 C93 1.380(8) yes . .
C93 C94 1.388(5) yes . .
C94 C95 1.505(7) yes . .
C97 C98 1.396(5) yes . .
C97 C102 1.399(5) yes . .
C98 C99 1.394(6) yes . .
C98 C104 1.503(5) yes . .
C99 C100 1.388(6) yes . .
C100 C101 1.376(6) yes . .
C101 C102 1.388(6) yes . .
C102 C103 1.501(5) yes . .
C105 C106 1.385(6) yes . .
C105 C110 1.373(6) yes . .
C106 C107 1.364(9) yes . .
C107 C108 1.372(8) yes . .
C108 C109 1.378(7) yes . .
C109 C110 1.336(9) yes . .
C111 C112 1.332(14) yes . .
C111 C116 1.390(16) yes . .
C112 C113 1.293(14) yes . .
C113 C114 1.348(11) yes . .
C114 C115 1.319(11) yes . .
C115 C116 1.314(18) yes . .
C117 C118 1.560(19) yes . .
C118 C119 1.367(18) yes . .
C119 C120 1.349(18) yes . .
C120 C121 1.51(2) 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 . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C87 H87A 0.980 no . .
C87 H87B 0.980 no . .
C87 H87C 0.980 no . .
C88 H88A 0.980 no . .
C88 H88B 0.980 no . .
C88 H88C 0.980 no . .
C91 H91 0.950 no . .
C92 H92 0.950 no . .
C93 H93 0.950 no . .
C95 H95A 0.980 no . .
C95 H95B 0.980 no . .
C95 H95C 0.980 no . .
C96 H96A 0.980 no . .
C96 H96B 0.980 no . .
C96 H96C 0.980 no . .
C99 H99 0.950 no . .
C100 H100 0.950 no . .
C101 H101 0.950 no . .
C103 H10A 0.980 no . .
C103 H10B 0.980 no . .
C103 H10C 0.980 no . .
C104 H10D 0.980 no . .
C104 H10E 0.980 no . .
C104 H10F 0.980 no . .
C105 H105 0.950 no . .
C106 H106 0.950 no . .
C107 H107 0.950 no . .
C108 H108 0.950 no . .
C109 H109 0.950 no . .
C110 H110 0.950 no . .
C111 H111 0.950 no . .
C112 H112 0.950 no . .
C113 H113 0.950 no . .
C114 H114 0.950 no . .
C115 H115 0.950 no . .
C116 H116 0.950 no . .
C117 H11A 0.980 no . .
C117 H11B 0.980 no . .
C117 H11C 0.980 no . .
C118 H11D 0.990 no . .
C118 H11E 0.990 no . .
C119 H11F 0.990 no . .
C119 H11G 0.990 no . .
C120 H12A 0.990 no . .
C120 H12B 0.990 no . .
C121 H12C 0.980 no . .
C121 H12D 0.980 no . .
C121 H12E 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 172.33(3) yes . . .
S1 Fe1 N1 86.49(8) yes . . .
S1 Fe1 C78 90.39(10) yes . . .
S1 Fe1 C79 95.04(11) yes . . .
S1 Fe1 C80 90.24(10) yes . . .
S2 Fe1 N1 86.00(7) yes . . .
S2 Fe1 C78 91.13(10) yes . . .
S2 Fe1 C79 92.45(11) yes . . .
S2 Fe1 C80 87.90(10) yes . . .
N1 Fe1 C78 89.49(10) yes . . .
N1 Fe1 C79 178.32(13) yes . . .
N1 Fe1 C80 87.90(10) yes . . .
C78 Fe1 C79 91.17(13) yes . . .
C78 Fe1 C80 177.28(8) yes . . .
C79 Fe1 C80 91.41(13) yes . . .
Fe1 S1 C1 97.86(10) yes . . .
Fe1 S2 C2 99.14(11) yes . . .
Fe1 N1 C3 120.27(14) yes . . .
Fe1 N1 C7 120.61(19) yes . . .
C3 N1 C7 119.05(18) yes . . .
C1 N2 C8 116.69(19) yes . . .
C2 N3 C43 118.79(19) yes . . .
C78 N4 C81 177.6(2) yes . . .
C79 N5 C89 176.2(4) yes . . .
C80 N6 C97 171.3(2) yes . . .
S1 C1 N2 125.78(16) yes . . .
S1 C1 C3 117.1(3) yes . . .
N2 C1 C3 117.1(2) yes . . .
S2 C2 N3 125.9(3) yes . . .
S2 C2 C7 116.67(16) yes . . .
N3 C2 C7 117.35(19) yes . . .
N1 C3 C1 116.81(19) yes . . .
N1 C3 C4 121.6(3) yes . . .
C1 C3 C4 121.6(3) yes . . .
C3 C4 C5 119.9(3) yes . . .
C4 C5 C6 118.6(2) yes . . .
C5 C6 C7 119.6(3) yes . . .
N1 C7 C2 117.37(17) yes . . .
N1 C7 C6 121.3(3) yes . . .
C2 C7 C6 121.1(3) yes . . .
N2 C8 C9 119.0(3) yes . . .
N2 C8 C13 120.4(3) yes . . .
C9 C8 C13 120.5(3) yes . . .
C8 C9 C10 118.9(3) yes . . .
C8 C9 C27 118.5(2) yes . . .
C10 C9 C27 122.6(3) yes . . .
C9 C10 C11 121.9(3) yes . . .
C10 C11 C12 118.0(3) yes . . .
C10 C11 C40 118.8(3) yes . . .
C12 C11 C40 123.1(3) yes . . .
C11 C12 C13 121.7(3) yes . . .
C8 C13 C12 118.8(3) yes . . .
C8 C13 C14 120.2(2) yes . . .
C12 C13 C14 120.7(3) yes . . .
C13 C14 C15 115.8(2) yes . . .
C13 C14 C21 107.3(3) yes . . .
C15 C14 C21 115.2(3) yes . . .
C14 C15 C16 122.6(4) yes . . .
C14 C15 C20 120.3(3) yes . . .
C16 C15 C20 116.9(3) yes . . .
C15 C16 C17 121.4(4) yes . . .
C16 C17 C18 120.0(4) yes . . .
C17 C18 C19 119.4(4) yes . . .
C18 C19 C20 119.8(4) yes . . .
C15 C20 C19 122.4(3) yes . . .
C14 C21 C22 123.5(3) yes . . .
C14 C21 C26 118.6(3) yes . . .
C22 C21 C26 117.7(4) yes . . .
C21 C22 C23 120.7(3) yes . . .
C22 C23 C24 120.5(4) yes . . .
C23 C24 C25 119.5(4) yes . . .
C24 C25 C26 120.5(3) yes . . .
C21 C26 C25 121.1(4) yes . . .
C9 C27 C28 111.89(19) yes . . .
C9 C27 C34 111.5(3) yes . . .
C28 C27 C34 113.6(3) yes . . .
C27 C28 C29 123.6(3) yes . . .
C27 C28 C33 118.1(4) yes . . .
C29 C28 C33 118.3(3) yes . . .
C28 C29 C30 121.2(4) yes . . .
C29 C30 C31 119.8(4) yes . . .
C30 C31 C32 120.0(4) yes . . .
C31 C32 C33 119.8(4) yes . . .
C28 C33 C32 120.9(4) yes . . .
C27 C34 C35 121.6(3) yes . . .
C27 C34 C39 120.2(4) yes . . .
C35 C34 C39 118.2(3) yes . . .
C34 C35 C36 120.7(3) yes . . .
C35 C36 C37 120.5(5) yes . . .
C36 C37 C38 119.2(4) yes . . .
C37 C38 C39 121.3(4) yes . . .
C34 C39 C38 120.1(4) yes . . .
C11 C40 C41 114.0(3) yes . . .
C11 C40 C42 109.9(4) yes . . .
C41 C40 C42 111.2(3) yes . . .
N3 C43 C44 116.3(3) yes . . .
N3 C43 C48 123.4(3) yes . . .
C44 C43 C48 120.2(3) yes . . .
C43 C44 C45 119.2(4) yes . . .
C43 C44 C62 119.0(3) yes . . .
C45 C44 C62 121.8(3) yes . . .
C44 C45 C46 121.7(4) yes . . .
C45 C46 C47 117.9(4) yes . . .
C45 C46 C75 120.2(4) yes . . .
C47 C46 C75 121.9(4) yes . . .
C46 C47 C48 122.6(4) yes . . .
C43 C48 C47 118.5(3) yes . . .
C43 C48 C49 120.1(3) yes . . .
C47 C48 C49 121.4(3) yes . . .
C48 C49 C50 112.5(2) yes . . .
C48 C49 C56 112.3(3) yes . . .
C50 C49 C56 112.7(3) yes . . .
C49 C50 C51 122.5(3) yes . . .
C49 C50 C55 119.5(3) yes . . .
C51 C50 C55 117.9(3) yes . . .
C50 C51 C52 120.7(4) yes . . .
C51 C52 C53 121.0(3) yes . . .
C52 C53 C54 119.2(3) yes . . .
C53 C54 C55 120.1(4) yes . . .
C50 C55 C54 121.1(3) yes . . .
C49 C56 C57 123.7(2) yes . . .
C49 C56 C61 118.8(3) yes . . .
C57 C56 C61 117.5(3) yes . . .
C56 C57 C58 121.0(3) yes . . .
C57 C58 C59 120.7(4) yes . . .
C58 C59 C60 119.2(4) yes . . .
C59 C60 C61 120.1(3) yes . . .
C56 C61 C60 121.4(4) yes . . .
C44 C62 C63 113.4(3) yes . . .
C44 C62 C69 112.6(3) yes . . .
C63 C62 C69 110.9(3) yes . . .
C62 C63 C64 120.2(3) yes . . .
C62 C63 C68 121.9(3) yes . . .
C64 C63 C68 117.9(4) yes . . .
C63 C64 C65 121.4(4) yes . . .
C64 C65 C66 119.9(3) yes . . .
C65 C66 C67 119.6(5) yes . . .
C66 C67 C68 120.0(4) yes . . .
C63 C68 C67 121.1(3) yes . . .
C62 C69 C70 119.5(3) yes . . .
C62 C69 C74 122.1(4) yes . . .
C70 C69 C74 118.4(3) yes . . .
C69 C70 C71 120.4(4) yes . . .
C70 C71 C72 120.3(5) yes . . .
C71 C72 C73 119.8(3) yes . . .
C72 C73 C74 120.0(4) yes . . .
C69 C74 C73 121.2(4) yes . . .
C46 C75 C76 113.2(4) yes . . .
C46 C75 C77 110.3(4) yes . . .
C76 C75 C77 109.9(5) yes . . .
Fe1 C78 N4 178.0(3) yes . . .
Fe1 C79 N5 176.9(3) yes . . .
Fe1 C80 N6 174.95(18) yes . . .
N4 C81 C82 118.4(4) yes . . .
N4 C81 C86 117.3(4) yes . . .
C82 C81 C86 124.2(4) yes . . .
C81 C82 C83 116.7(4) yes . . .
C81 C82 C87 122.5(4) yes . . .
C83 C82 C87 120.9(4) yes . . .
C82 C83 C84 120.3(5) yes . . .
C83 C84 C85 121.7(5) yes . . .
C84 C85 C86 121.0(5) yes . . .
C81 C86 C85 116.1(4) yes . . .
C81 C86 C88 121.4(4) yes . . .
C85 C86 C88 122.5(4) yes . . .
N5 C89 C90 118.8(3) yes . . .
N5 C89 C94 117.7(4) yes . . .
C90 C89 C94 123.4(3) yes . . .
C89 C90 C91 116.6(4) yes . . .
C89 C90 C96 120.3(3) yes . . .
C91 C90 C96 123.1(5) yes . . .
C90 C91 C92 121.6(5) yes . . .
C91 C92 C93 120.7(4) yes . . .
C92 C93 C94 120.9(4) yes . . .
C89 C94 C93 116.7(4) yes . . .
C89 C94 C95 120.5(3) yes . . .
C93 C94 C95 122.8(4) yes . . .
N6 C97 C98 119.0(3) yes . . .
N6 C97 C102 117.3(3) yes . . .
C98 C97 C102 123.7(4) yes . . .
C97 C98 C99 116.8(3) yes . . .
C97 C98 C104 121.4(4) yes . . .
C99 C98 C104 121.8(4) yes . . .
C98 C99 C100 120.8(4) yes . . .
C99 C100 C101 120.5(4) yes . . .
C100 C101 C102 121.3(4) yes . . .
C97 C102 C101 116.8(3) yes . . .
C97 C102 C103 121.3(4) yes . . .
C101 C102 C103 121.9(3) yes . . .
C106 C105 C110 119.5(5) yes . . .
C105 C106 C107 120.0(4) yes . . .
C106 C107 C108 119.7(5) yes . . .
C107 C108 C109 119.7(7) yes . . .
C108 C109 C110 120.8(5) yes . . .
C105 C110 C109 120.4(4) yes . . .
C112 C111 C116 119.3(13) yes . . .
C111 C112 C113 118.9(9) yes . . .
C112 C113 C114 121.9(7) yes . . .
C113 C114 C115 120.0(10) yes . . .
C114 C115 C116 119.6(8) yes . . .
C111 C116 C115 119.2(9) yes . . .
C117 C118 C119 126.4(9) yes . . .
C118 C119 C120 125.0(9) yes . . .
C119 C120 C121 117.9(8) yes . . .
C3 C4 H4 120.067 no . . .
C5 C4 H4 120.063 no . . .
C4 C5 H5 120.723 no . . .
C6 C5 H5 120.719 no . . .
C5 C6 H6 120.211 no . . .
C7 C6 H6 120.184 no . . .
C9 C10 H10 119.049 no . . .
C11 C10 H10 119.052 no . . .
C11 C12 H12 119.134 no . . .
C13 C12 H12 119.137 no . . .
C13 C14 H14 105.887 no . . .
C15 C14 H14 105.879 no . . .
C21 C14 H14 105.887 no . . .
C15 C16 H16 119.288 no . . .
C17 C16 H16 119.274 no . . .
C16 C17 H17 120.005 no . . .
C18 C17 H17 120.021 no . . .
C17 C18 H18 120.298 no . . .
C19 C18 H18 120.305 no . . .
C18 C19 H19 120.105 no . . .
C20 C19 H19 120.105 no . . .
C15 C20 H20 118.770 no . . .
C19 C20 H20 118.786 no . . .
C21 C22 H22 119.619 no . . .
C23 C22 H22 119.635 no . . .
C22 C23 H23 119.766 no . . .
C24 C23 H23 119.773 no . . .
C23 C24 H24 120.277 no . . .
C25 C24 H24 120.272 no . . .
C24 C25 H25 119.739 no . . .
C26 C25 H25 119.753 no . . .
C21 C26 H26 119.449 no . . .
C25 C26 H26 119.446 no . . .
C9 C27 H27 106.416 no . . .
C28 C27 H27 106.422 no . . .
C34 C27 H27 106.423 no . . .
C28 C29 H29 119.400 no . . .
C30 C29 H29 119.425 no . . .
C29 C30 H30 120.085 no . . .
C31 C30 H30 120.081 no . . .
C30 C31 H31 120.018 no . . .
C32 C31 H31 120.017 no . . .
C31 C32 H32 120.093 no . . .
C33 C32 H32 120.084 no . . .
C28 C33 H33 119.527 no . . .
C32 C33 H33 119.544 no . . .
C34 C35 H35 119.627 no . . .
C36 C35 H35 119.636 no . . .
C35 C36 H36 119.767 no . . .
C37 C36 H36 119.759 no . . .
C36 C37 H37 120.410 no . . .
C38 C37 H37 120.419 no . . .
C37 C38 H38 119.327 no . . .
C39 C38 H38 119.327 no . . .
C34 C39 H39 119.973 no . . .
C38 C39 H39 119.974 no . . .
C11 C40 H40 107.167 no . . .
C41 C40 H40 107.157 no . . .
C42 C40 H40 107.174 no . . .
C40 C41 H41A 109.473 no . . .
C40 C41 H41B 109.471 no . . .
C40 C41 H41C 109.475 no . . .
H41A C41 H41B 109.465 no . . .
H41A C41 H41C 109.466 no . . .
H41B C41 H41C 109.476 no . . .
C40 C42 H42A 109.473 no . . .
C40 C42 H42B 109.478 no . . .
C40 C42 H42C 109.475 no . . .
H42A C42 H42B 109.462 no . . .
H42A C42 H42C 109.464 no . . .
H42B C42 H42C 109.476 no . . .
C44 C45 H45 119.177 no . . .
C46 C45 H45 119.167 no . . .
C46 C47 H47 118.682 no . . .
C48 C47 H47 118.670 no . . .
C48 C49 H49 106.222 no . . .
C50 C49 H49 106.217 no . . .
C56 C49 H49 106.218 no . . .
C50 C51 H51 119.663 no . . .
C52 C51 H51 119.661 no . . .
C51 C52 H52 119.505 no . . .
C53 C52 H52 119.520 no . . .
C52 C53 H53 120.411 no . . .
C54 C53 H53 120.423 no . . .
C53 C54 H54 119.928 no . . .
C55 C54 H54 119.934 no . . .
C50 C55 H55 119.449 no . . .
C54 C55 H55 119.426 no . . .
C56 C57 H57 119.520 no . . .
C58 C57 H57 119.508 no . . .
C57 C58 H58 119.640 no . . .
C59 C58 H58 119.638 no . . .
C58 C59 H59 120.375 no . . .
C60 C59 H59 120.388 no . . .
C59 C60 H60 119.929 no . . .
C61 C60 H60 119.946 no . . .
C56 C61 H61 119.288 no . . .
C60 C61 H61 119.298 no . . .
C44 C62 H62 106.466 no . . .
C63 C62 H62 106.483 no . . .
C69 C62 H62 106.477 no . . .
C63 C64 H64 119.271 no . . .
C65 C64 H64 119.280 no . . .
C64 C65 H65 120.033 no . . .
C66 C65 H65 120.027 no . . .
C65 C66 H66 120.212 no . . .
C67 C66 H66 120.217 no . . .
C66 C67 H67 120.004 no . . .
C68 C67 H67 119.985 no . . .
C63 C68 H68 119.462 no . . .
C67 C68 H68 119.480 no . . .
C69 C70 H70 119.823 no . . .
C71 C70 H70 119.820 no . . .
C70 C71 H71 119.827 no . . .
C72 C71 H71 119.834 no . . .
C71 C72 H72 120.128 no . . .
C73 C72 H72 120.120 no . . .
C72 C73 H73 120.014 no . . .
C74 C73 H73 120.002 no . . .
C69 C74 H74 119.410 no . . .
C73 C74 H74 119.410 no . . .
C46 C75 H75 107.792 no . . .
C76 C75 H75 107.780 no . . .
C77 C75 H75 107.779 no . . .
C75 C76 H76A 109.473 no . . .
C75 C76 H76B 109.479 no . . .
C75 C76 H76C 109.473 no . . .
H76A C76 H76B 109.478 no . . .
H76A C76 H76C 109.461 no . . .
H76B C76 H76C 109.463 no . . .
C75 C77 H77A 109.476 no . . .
C75 C77 H77B 109.481 no . . .
C75 C77 H77C 109.473 no . . .
H77A C77 H77B 109.476 no . . .
H77A C77 H77C 109.466 no . . .
H77B C77 H77C 109.454 no . . .
C82 C83 H83 119.845 no . . .
C84 C83 H83 119.825 no . . .
C83 C84 H84 119.181 no . . .
C85 C84 H84 119.162 no . . .
C84 C85 H85 119.507 no . . .
C86 C85 H85 119.523 no . . .
C82 C87 H87A 109.469 no . . .
C82 C87 H87B 109.480 no . . .
C82 C87 H87C 109.466 no . . .
H87A C87 H87B 109.474 no . . .
H87A C87 H87C 109.470 no . . .
H87B C87 H87C 109.468 no . . .
C86 C88 H88A 109.468 no . . .
C86 C88 H88B 109.469 no . . .
C86 C88 H88C 109.477 no . . .
H88A C88 H88B 109.468 no . . .
H88A C88 H88C 109.466 no . . .
H88B C88 H88C 109.479 no . . .
C90 C91 H91 119.222 no . . .
C92 C91 H91 119.226 no . . .
C91 C92 H92 119.643 no . . .
C93 C92 H92 119.622 no . . .
C92 C93 H93 119.540 no . . .
C94 C93 H93 119.534 no . . .
C94 C95 H95A 109.472 no . . .
C94 C95 H95B 109.469 no . . .
C94 C95 H95C 109.474 no . . .
H95A C95 H95B 109.471 no . . .
H95A C95 H95C 109.465 no . . .
H95B C95 H95C 109.476 no . . .
C90 C96 H96A 109.475 no . . .
C90 C96 H96B 109.478 no . . .
C90 C96 H96C 109.469 no . . .
H96A C96 H96B 109.477 no . . .
H96A C96 H96C 109.466 no . . .
H96B C96 H96C 109.463 no . . .
C98 C99 H99 119.589 no . . .
C100 C99 H99 119.582 no . . .
C99 C100 H100 119.739 no . . .
C101 C100 H100 119.729 no . . .
C100 C101 H101 119.345 no . . .
C102 C101 H101 119.346 no . . .
C102 C103 H10A 109.466 no . . .
C102 C103 H10B 109.475 no . . .
C102 C103 H10C 109.469 no . . .
H10A C103 H10B 109.470 no . . .
H10A C103 H10C 109.476 no . . .
H10B C103 H10C 109.471 no . . .
C98 C104 H10D 109.462 no . . .
C98 C104 H10E 109.473 no . . .
C98 C104 H10F 109.470 no . . .
H10D C104 H10E 109.471 no . . .
H10D C104 H10F 109.464 no . . .
H10E C104 H10F 109.486 no . . .
C106 C105 H105 120.263 no . . .
C110 C105 H105 120.256 no . . .
C105 C106 H106 120.027 no . . .
C107 C106 H106 120.017 no . . .
C106 C107 H107 120.155 no . . .
C108 C107 H107 120.162 no . . .
C107 C108 H108 120.152 no . . .
C109 C108 H108 120.159 no . . .
C108 C109 H109 119.606 no . . .
C110 C109 H109 119.609 no . . .
C105 C110 H110 119.821 no . . .
C109 C110 H110 119.816 no . . .
C112 C111 H111 120.365 no . . .
C116 C111 H111 120.359 no . . .
C111 C112 H112 120.527 no . . .
C113 C112 H112 120.539 no . . .
C112 C113 H113 119.055 no . . .
C114 C113 H113 119.053 no . . .
C113 C114 H114 119.987 no . . .
C115 C114 H114 119.990 no . . .
C114 C115 H115 120.182 no . . .
C116 C115 H115 120.206 no . . .
C111 C116 H116 120.403 no . . .
C115 C116 H116 120.425 no . . .
C118 C117 H11A 109.475 no . . .
C118 C117 H11B 109.483 no . . .
C118 C117 H11C 109.478 no . . .
H11A C117 H11B 109.460 no . . .
H11A C117 H11C 109.466 no . . .
H11B C117 H11C 109.466 no . . .
C117 C118 H11D 105.709 no . . .
C117 C118 H11E 105.715 no . . .
C119 C118 H11D 105.720 no . . .
C119 C118 H11E 105.727 no . . .
H11D C118 H11E 106.152 no . . .
C118 C119 H11F 106.062 no . . .
C118 C119 H11G 106.067 no . . .
C120 C119 H11F 106.061 no . . .
C120 C119 H11G 106.068 no . . .
H11F C119 H11G 106.312 no . . .
C119 C120 H12A 107.836 no . . .
C119 C120 H12B 107.828 no . . .
C121 C120 H12A 107.843 no . . .
C121 C120 H12B 107.837 no . . .
H12A C120 H12B 107.163 no . . .
C120 C121 H12C 109.475 no . . .
C120 C121 H12D 109.477 no . . .
C120 C121 H12E 109.474 no . . .
H12C C121 H12D 109.466 no . . .
H12C C121 H12E 109.466 no . . .
H12D C121 H12E 109.470 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 -5.86(16) no . . . .
S1 Fe1 N1 C7 177.05(17) no . . . .
N1 Fe1 S1 C1 9.03(8) no . . . .
C78 Fe1 S1 C1 98.50(7) no . . . .
C79 Fe1 S1 C1 -170.29(11) no . . . .
C80 Fe1 S1 C1 -78.85(7) no . . . .
S2 Fe1 N1 C3 172.55(17) no . . . .
S2 Fe1 N1 C7 -4.54(16) no . . . .
N1 Fe1 S2 C2 2.98(8) no . . . .
C78 Fe1 S2 C2 -86.43(8) no . . . .
C79 Fe1 S2 C2 -177.66(11) no . . . .
C80 Fe1 S2 C2 91.02(8) no . . . .
C78 Fe1 N1 C3 -96.28(19) no . . . .
C78 Fe1 N1 C7 86.63(19) no . . . .
C80 Fe1 N1 C3 84.51(19) no . . . .
C80 Fe1 N1 C7 -92.57(19) no . . . .
Fe1 S1 C1 N2 165.8(3) no . . . .
Fe1 S1 C1 C3 -12.53(19) no . . . .
Fe1 S2 C2 N3 -178.0(3) no . . . .
Fe1 S2 C2 C7 -1.8(2) no . . . .
Fe1 N1 C3 C1 -1.0(4) no . . . .
Fe1 N1 C3 C4 179.53(17) no . . . .
Fe1 N1 C7 C2 4.5(4) no . . . .
Fe1 N1 C7 C6 178.89(16) no . . . .
C3 N1 C7 C2 -172.7(3) no . . . .
C3 N1 C7 C6 1.8(4) no . . . .
C7 N1 C3 C1 176.1(3) no . . . .
C7 N1 C3 C4 -3.3(4) no . . . .
C1 N2 C8 C9 91.6(3) no . . . .
C1 N2 C8 C13 -92.6(4) no . . . .
C8 N2 C1 S1 -0.2(4) no . . . .
C8 N2 C1 C3 178.1(3) no . . . .
C2 N3 C43 C44 97.6(3) no . . . .
C2 N3 C43 C48 -84.7(3) no . . . .
C43 N3 C2 S2 11.5(5) no . . . .
C43 N3 C2 C7 -164.6(3) no . . . .
S1 C1 C3 N1 10.4(4) no . . . .
S1 C1 C3 C4 -170.13(19) no . . . .
N2 C1 C3 N1 -168.0(3) no . . . .
N2 C1 C3 C4 11.4(4) no . . . .
S2 C2 C7 N1 -1.2(4) no . . . .
S2 C2 C7 C6 -175.65(18) no . . . .
N3 C2 C7 N1 175.3(3) no . . . .
N3 C2 C7 C6 0.8(4) no . . . .
N1 C3 C4 C5 2.3(5) no . . . .
C1 C3 C4 C5 -177.1(3) no . . . .
C3 C4 C5 C6 0.3(5) no . . . .
C4 C5 C6 C7 -1.8(5) no . . . .
C5 C6 C7 N1 0.8(5) no . . . .
C5 C6 C7 C2 175.0(3) no . . . .
N2 C8 C9 C10 179.9(3) no . . . .
N2 C8 C9 C27 2.2(4) no . . . .
N2 C8 C13 C12 -178.5(3) no . . . .
N2 C8 C13 C14 -4.1(5) no . . . .
C9 C8 C13 C12 -2.8(5) no . . . .
C9 C8 C13 C14 171.6(3) no . . . .
C13 C8 C9 C10 4.1(5) no . . . .
C13 C8 C9 C27 -173.6(3) no . . . .
C8 C9 C10 C11 -1.2(5) no . . . .
C8 C9 C27 C28 -166.3(3) no . . . .
C8 C9 C27 C34 65.2(4) no . . . .
C10 C9 C27 C28 16.1(4) no . . . .
C10 C9 C27 C34 -112.3(3) no . . . .
C27 C9 C10 C11 176.4(3) no . . . .
C9 C10 C11 C12 -3.0(5) no . . . .
C9 C10 C11 C40 175.4(3) no . . . .
C10 C11 C12 C13 4.3(5) no . . . .
C10 C11 C40 C41 150.9(3) no . . . .
C10 C11 C40 C42 -83.6(4) no . . . .
C12 C11 C40 C41 -30.8(5) no . . . .
C12 C11 C40 C42 94.7(4) no . . . .
C40 C11 C12 C13 -174.0(3) no . . . .
C11 C12 C13 C8 -1.5(5) no . . . .
C11 C12 C13 C14 -175.9(3) no . . . .
C8 C13 C14 C15 133.1(3) no . . . .
C8 C13 C14 C21 -96.6(3) no . . . .
C12 C13 C14 C15 -52.6(4) no . . . .
C12 C13 C14 C21 77.6(3) no . . . .
C13 C14 C15 C16 -20.0(5) no . . . .
C13 C14 C15 C20 165.3(3) no . . . .
C13 C14 C21 C22 -96.0(3) no . . . .
C13 C14 C21 C26 78.6(3) no . . . .
C15 C14 C21 C22 34.6(4) no . . . .
C15 C14 C21 C26 -150.8(3) no . . . .
C21 C14 C15 C16 -146.4(3) no . . . .
C21 C14 C15 C20 38.9(4) no . . . .
C14 C15 C16 C17 -177.3(3) no . . . .
C14 C15 C20 C19 177.0(3) no . . . .
C16 C15 C20 C19 2.0(6) no . . . .
C20 C15 C16 C17 -2.4(5) no . . . .
C15 C16 C17 C18 1.0(6) no . . . .
C16 C17 C18 C19 0.9(6) no . . . .
C17 C18 C19 C20 -1.4(6) no . . . .
C18 C19 C20 C15 -0.1(6) no . . . .
C14 C21 C22 C23 176.4(3) no . . . .
C14 C21 C26 C25 -177.2(3) no . . . .
C22 C21 C26 C25 -2.3(5) no . . . .
C26 C21 C22 C23 1.8(5) no . . . .
C21 C22 C23 C24 -0.4(6) no . . . .
C22 C23 C24 C25 -0.7(7) no . . . .
C23 C24 C25 C26 0.2(7) no . . . .
C24 C25 C26 C21 1.3(6) no . . . .
C9 C27 C28 C29 -103.1(3) no . . . .
C9 C27 C28 C33 73.2(4) no . . . .
C9 C27 C34 C35 23.2(4) no . . . .
C9 C27 C34 C39 -156.1(3) no . . . .
C28 C27 C34 C35 -104.4(4) no . . . .
C28 C27 C34 C39 76.3(4) no . . . .
C34 C27 C28 C29 24.3(4) no . . . .
C34 C27 C28 C33 -159.4(3) no . . . .
C27 C28 C29 C30 176.1(3) no . . . .
C27 C28 C33 C32 -176.7(3) no . . . .
C29 C28 C33 C32 -0.2(5) no . . . .
C33 C28 C29 C30 -0.2(5) no . . . .
C28 C29 C30 C31 0.3(5) no . . . .
C29 C30 C31 C32 0.1(5) no . . . .
C30 C31 C32 C33 -0.5(6) no . . . .
C31 C32 C33 C28 0.6(6) no . . . .
C27 C34 C35 C36 -177.2(3) no . . . .
C27 C34 C39 C38 177.2(3) no . . . .
C35 C34 C39 C38 -2.1(6) no . . . .
C39 C34 C35 C36 2.1(6) no . . . .
C34 C35 C36 C37 -0.3(6) no . . . .
C35 C36 C37 C38 -1.5(7) no . . . .
C36 C37 C38 C39 1.4(7) no . . . .
C37 C38 C39 C34 0.4(7) no . . . .
N3 C43 C44 C45 177.72(15) no . . . .
N3 C43 C44 C62 -3.5(3) no . . . .
N3 C43 C48 C47 -177.44(15) no . . . .
N3 C43 C48 C49 1.5(3) no . . . .
C44 C43 C48 C47 0.2(3) no . . . .
C44 C43 C48 C49 179.14(16) no . . . .
C48 C43 C44 C45 -0.1(3) no . . . .
C48 C43 C44 C62 178.71(16) no . . . .
C43 C44 C45 C46 -0.1(3) no . . . .
C43 C44 C62 C63 -165.84(16) no . . . .
C43 C44 C62 C69 67.2(3) no . . . .
C45 C44 C62 C63 12.9(3) no . . . .
C45 C44 C62 C69 -114.0(3) no . . . .
C62 C44 C45 C46 -178.87(16) no . . . .
C44 C45 C46 C47 0.2(4) no . . . .
C44 C45 C46 C75 -179.21(18) no . . . .
C45 C46 C47 C48 -0.1(4) no . . . .
C45 C46 C75 C76 -54.0(4) no . . . .
C45 C46 C75 C77 69.5(4) no . . . .
C47 C46 C75 C76 126.6(3) no . . . .
C47 C46 C75 C77 -109.9(3) no . . . .
C75 C46 C47 C48 179.32(19) no . . . .
C46 C47 C48 C43 -0.1(3) no . . . .
C46 C47 C48 C49 -179.05(18) no . . . .
C43 C48 C49 C50 -83.4(3) no . . . .
C43 C48 C49 C56 148.12(19) no . . . .
C47 C48 C49 C50 95.5(3) no . . . .
C47 C48 C49 C56 -33.0(3) no . . . .
C48 C49 C50 C51 -31.3(5) no . . . .
C48 C49 C50 C55 152.1(3) no . . . .
C48 C49 C56 C57 117.3(3) no . . . .
C48 C49 C56 C61 -64.5(4) no . . . .
C50 C49 C56 C57 -11.0(5) no . . . .
C50 C49 C56 C61 167.1(3) no . . . .
C56 C49 C50 C51 97.0(4) no . . . .
C56 C49 C50 C55 -79.6(4) no . . . .
C49 C50 C51 C52 -177.1(3) no . . . .
C49 C50 C55 C54 177.7(3) no . . . .
C51 C50 C55 C54 1.0(5) no . . . .
C55 C50 C51 C52 -0.5(5) no . . . .
C50 C51 C52 C53 0.2(6) no . . . .
C51 C52 C53 C54 -0.5(6) no . . . .
C52 C53 C54 C55 0.9(6) no . . . .
C53 C54 C55 C50 -1.2(6) no . . . .
C49 C56 C57 C58 178.8(3) no . . . .
C49 C56 C61 C60 -179.0(3) no . . . .
C57 C56 C61 C60 -0.7(6) no . . . .
C61 C56 C57 C58 0.6(6) no . . . .
C56 C57 C58 C59 -0.5(6) no . . . .
C57 C58 C59 C60 0.4(7) no . . . .
C58 C59 C60 C61 -0.5(7) no . . . .
C59 C60 C61 C56 0.6(7) no . . . .
C44 C62 C63 C64 93.3(4) no . . . .
C44 C62 C63 C68 -85.1(3) no . . . .
C44 C62 C69 C70 -152.0(3) no . . . .
C44 C62 C69 C74 29.9(4) no . . . .
C63 C62 C69 C70 79.8(4) no . . . .
C63 C62 C69 C74 -98.4(4) no . . . .
C69 C62 C63 C64 -138.9(3) no . . . .
C69 C62 C63 C68 42.7(4) no . . . .
C62 C63 C64 C65 -178.5(3) no . . . .
C62 C63 C68 C67 177.8(3) no . . . .
C64 C63 C68 C67 -0.7(6) no . . . .
C68 C63 C64 C65 -0.1(6) no . . . .
C63 C64 C65 C66 1.3(7) no . . . .
C64 C65 C66 C67 -1.8(7) no . . . .
C65 C66 C67 C68 1.1(7) no . . . .
C66 C67 C68 C63 0.2(7) no . . . .
C62 C69 C70 C71 -179.1(3) no . . . .
C62 C69 C74 C73 178.0(3) no . . . .
C70 C69 C74 C73 -0.2(6) no . . . .
C74 C69 C70 C71 -0.8(6) no . . . .
C69 C70 C71 C72 1.5(7) no . . . .
C70 C71 C72 C73 -1.1(7) no . . . .
C71 C72 C73 C74 0.0(7) no . . . .
C72 C73 C74 C69 0.7(7) no . . . .
N4 C81 C82 C83 -177.63(17) no . . . .
N4 C81 C82 C87 2.3(3) no . . . .
N4 C81 C86 C85 177.69(17) no . . . .
N4 C81 C86 C88 -2.6(3) no . . . .
C82 C81 C86 C85 -0.1(4) no . . . .
C82 C81 C86 C88 179.60(19) no . . . .
C86 C81 C82 C83 0.1(4) no . . . .
C86 C81 C82 C87 -179.91(19) no . . . .
C81 C82 C83 C84 0.4(4) no . . . .
C87 C82 C83 C84 -179.6(3) no . . . .
C82 C83 C84 C85 -0.9(5) no . . . .
C83 C84 C85 C86 1.0(5) no . . . .
C84 C85 C86 C81 -0.5(4) no . . . .
C84 C85 C86 C88 179.8(3) no . . . .
N5 C89 C90 C91 -179.3(3) no . . . .
N5 C89 C90 C96 0.8(5) no . . . .
N5 C89 C94 C93 178.8(3) no . . . .
N5 C89 C94 C95 -0.8(5) no . . . .
C90 C89 C94 C93 0.6(5) no . . . .
C90 C89 C94 C95 -179.0(3) no . . . .
C94 C89 C90 C91 -1.1(5) no . . . .
C94 C89 C90 C96 179.1(3) no . . . .
C89 C90 C91 C92 0.6(6) no . . . .
C96 C90 C91 C92 -179.6(4) no . . . .
C90 C91 C92 C93 0.5(7) no . . . .
C91 C92 C93 C94 -1.1(7) no . . . .
C92 C93 C94 C89 0.6(6) no . . . .
C92 C93 C94 C95 -179.9(4) no . . . .
N6 C97 C98 C99 -178.9(3) no . . . .
N6 C97 C98 C104 1.7(5) no . . . .
N6 C97 C102 C101 180(140446) no . . . .
N6 C97 C102 C103 -0.6(5) no . . . .
C98 C97 C102 C101 0.6(5) no . . . .
C98 C97 C102 C103 -179.9(3) no . . . .
C102 C97 C98 C99 0.4(5) no . . . .
C102 C97 C98 C104 -178.9(3) no . . . .
C97 C98 C99 C100 -1.2(5) no . . . .
C104 C98 C99 C100 178.1(4) no . . . .
C98 C99 C100 C101 0.9(6) no . . . .
C99 C100 C101 C102 0.2(6) no . . . .
C100 C101 C102 C97 -1.0(6) no . . . .
C100 C101 C102 C103 179.6(4) no . . . .
C106 C105 C110 C109 0.3(9) no . . . .
C110 C105 C106 C107 -0.7(9) no . . . .
C105 C106 C107 C108 -0.5(9) no . . . .
C106 C107 C108 C109 2.1(10) no . . . .
C107 C108 C109 C110 -2.5(10) no . . . .
C108 C109 C110 C105 1.3(10) no . . . .
C112 C111 C116 C115 -11.7(18) no . . . .
C116 C111 C112 C113 9.6(17) no . . . .
C111 C112 C113 C114 -5.8(15) no . . . .
C112 C113 C114 C115 3.7(15) no . . . .
C113 C114 C115 C116 -5.8(15) no . . . .
C114 C115 C116 C111 9.7(16) no . . . .
C117 C118 C119 C120 179.2(12) no . . . .
C118 C119 C120 C121 -178.9(13) 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 2.953(4) no . .
S1 C9 3.537(4) no . .
S1 C13 3.560(4) no . .
S2 C43 3.007(3) no . .
S2 C48 3.436(3) no . .
S2 C49 3.582(3) no . .
N1 N2 3.570(4) no . .
N1 N3 3.575(4) no . .
N1 N4 3.589(4) no . .
N1 N6 3.517(4) no . .
N1 C5 2.783(3) no . .
N2 C4 2.818(3) no . .
N2 C14 2.888(4) no . .
N2 C26 3.427(5) no . .
N2 C27 2.829(5) no . .
N2 C34 3.026(5) no . .
N2 C35 3.341(5) no . .
N3 C6 2.800(4) no . .
N3 C49 2.950(5) no . .
N3 C50 3.464(5) no . .
N3 C62 2.784(5) no . .
N3 C69 2.983(4) no . .
N3 C74 3.410(4) no . .
N4 C79 3.584(4) no . .
N4 C87 2.869(6) no . .
N4 C88 2.819(6) no . .
N5 C78 3.561(4) no . .
N5 C80 3.548(4) no . .
N5 C95 2.802(5) no . .
N5 C96 2.823(7) no . .
N6 C103 2.820(4) no . .
N6 C104 2.857(5) no . .
C1 C9 3.187(4) no . .
C1 C13 3.204(4) no . .
C1 C14 3.477(5) no . .
C1 C27 3.383(5) no . .
C1 C80 3.410(5) no . .
C2 C44 3.219(5) no . .
C2 C48 3.211(5) no . .
C2 C49 3.410(5) no . .
C2 C62 3.382(5) no . .
C2 C78 3.570(4) no . .
C2 C80 3.568(4) no . .
C3 C6 2.735(4) no . .
C3 C78 3.518(4) no . .
C3 C80 3.349(4) no . .
C4 C7 2.739(5) no . .
C6 C70 3.454(5) no . .
C7 C78 3.415(4) no . .
C7 C80 3.442(3) no . .
C8 C11 2.805(4) no . .
C8 C21 3.342(5) no . .
C8 C26 3.514(5) no . .
C8 C34 3.110(4) no . .
C8 C35 3.239(5) no . .
C9 C12 2.783(4) no . .
C9 C29 3.491(5) no . .
C9 C33 3.176(5) no . .
C9 C35 2.875(4) no . .
C10 C13 2.783(5) no . .
C10 C28 2.873(5) no . .
C10 C29 3.570(5) no . .
C10 C33 3.306(6) no . .
C10 C34 3.560(3) no . .
C10 C42 3.239(4) no . .
C12 C15 3.123(5) no . .
C12 C16 3.170(6) no . .
C12 C21 3.178(4) no . .
C12 C22 3.583(5) no . .
C12 C41 2.979(5) no . .
C12 C42 3.385(5) no . .
C13 C16 2.969(5) no . .
C13 C22 3.371(6) no . .
C13 C26 3.155(4) no . .
C15 C18 2.800(5) no . .
C15 C22 3.046(6) no . .
C16 C19 2.756(6) no . .
C17 C20 2.739(5) no . .
C19 C98 3.546(6) no . .
C20 C21 3.009(6) no . .
C20 C22 3.142(6) no . .
C20 C102 3.585(5) no . .
C21 C24 2.801(6) no . .
C22 C25 2.758(4) no . .
C23 C26 2.753(6) no . .
C28 C31 2.793(6) no . .
C28 C35 3.523(5) no . .
C28 C39 3.265(4) no . .
C29 C32 2.761(6) no . .
C29 C34 2.956(5) no . .
C29 C39 3.524(5) no . .
C30 C33 2.761(7) no . .
C34 C37 2.805(5) no . .
C35 C38 2.750(5) no . .
C36 C39 2.760(7) no . .
C43 C46 2.812(5) no . .
C43 C50 3.308(5) no . .
C43 C69 3.161(5) no . .
C43 C74 3.399(4) no . .
C44 C47 2.774(5) no . .
C44 C64 3.393(6) no . .
C44 C68 3.350(6) no . .
C44 C74 2.935(4) no . .
C45 C48 2.790(5) no . .
C45 C63 2.889(6) no . .
C45 C68 3.335(6) no . .
C45 C69 3.585(5) no . .
C45 C76 3.063(7) no . .
C45 C77 3.139(8) no . .
C47 C50 3.431(5) no . .
C47 C51 3.452(5) no . .
C47 C56 2.932(5) no . .
C47 C61 3.364(5) no . .
C47 C77 3.499(7) no . .
C48 C51 2.951(4) no . .
C48 C61 3.111(5) no . .
C50 C53 2.802(4) no . .
C50 C57 2.906(5) no . .
C51 C54 2.765(6) no . .
C51 C56 3.465(3) no . .
C51 C57 3.560(4) no . .
C52 C55 2.755(5) no . .
C55 C56 3.275(4) no . .
C55 C57 3.420(5) no . .
C56 C59 2.801(5) no . .
C57 C60 2.748(4) no . .
C58 C61 2.738(7) no . .
C61 C88 3.548(7) no . .
C63 C66 2.796(7) no . .
C63 C70 3.222(5) no . .
C63 C74 3.424(4) no . .
C64 C67 2.748(6) no . .
C65 C68 2.751(4) no . .
C68 C69 2.956(6) no . .
C68 C74 3.445(6) no . .
C69 C72 2.786(4) no . .
C70 C73 2.759(5) no . .
C71 C74 2.743(7) no . .
C78 C82 3.453(5) no . .
C78 C86 3.438(5) no . .
C78 C87 3.556(6) no . .
C78 C88 3.507(6) no . .
C79 C90 3.470(5) no . .
C79 C94 3.423(4) no . .
C79 C95 3.456(5) no . .
C79 C96 3.544(7) no . .
C80 C98 3.500(5) no . .
C80 C102 3.375(5) no . .
C80 C103 3.389(5) no . .
C81 C84 2.711(6) no . .
C82 C85 2.797(7) no . .
C83 C86 2.811(7) no . .
C89 C92 2.725(4) no . .
C90 C93 2.787(6) no . .
C91 C94 2.786(7) no . .
C97 C100 2.735(6) no . .
C98 C101 2.801(5) no . .
C99 C102 2.802(5) no . .
C105 C108 2.735(10) no . .
C106 C109 2.730(7) no . .
C107 C110 2.742(6) no . .
C111 C114 2.652(19) no . .
C112 C115 2.693(11) no . .
C113 C116 2.646(11) no . .
S1 C92 3.577(5) no . 2_566
N4 C92 3.496(4) no . 2_566
N4 C93 3.501(4) no . 2_566
C4 C52 3.447(5) no . 2_677
C4 C73 3.393(6) no . 2_677
C5 C73 3.365(6) no . 2_677
C52 C4 3.447(5) no . 2_677
C66 C107 3.529(8) no . 2_576
C73 C4 3.393(6) no . 2_677
C73 C5 3.365(6) no . 2_677
C78 C92 3.507(5) no . 2_566
C89 C89 3.573(5) no . 2_566
C92 S1 3.577(5) no . 2_566
C92 N4 3.496(4) no . 2_566
C92 C78 3.507(5) no . 2_566
C93 N4 3.501(4) no . 2_566
C107 C66 3.529(8) no . 2_576
S1 H14 3.5579 no . .
S1 H27 3.2494 no . .
S1 H87C 3.4716 no . .
S2 H49 2.8638 no . .
S2 H61 2.9968 no . .
S2 H62 3.5284 no . .
N1 H4 3.2429 no . .
N1 H6 3.2456 no . .
N1 H10C 2.8869 no . .
N2 H4 2.5356 no . .
N2 H14 2.3661 no . .
N2 H26 2.7245 no . .
N2 H27 2.5996 no . .
N2 H35 3.3801 no . .
N3 H6 2.5066 no . .
N3 H49 2.5675 no . .
N3 H62 2.5771 no . .
N3 H74 3.4655 no . .
N4 H87A 3.5138 no . .
N4 H87B 3.5390 no . .
N4 H87C 2.4018 no . .
N4 H88A 3.4821 no . .
N4 H88B 3.4733 no . .
N4 H88C 2.3407 no . .
N5 H95A 3.4703 no . .
N5 H95B 3.4516 no . .
N5 H95C 2.3198 no . .
N5 H96A 2.7742 no . .
N5 H96B 2.7710 no . .
N6 H10A 3.4783 no . .
N6 H10B 3.4782 no . .
N6 H10C 2.3413 no . .
N6 H10D 2.8223 no . .
N6 H10E 2.8012 no . .
C1 H4 2.6836 no . .
C1 H10C 3.3027 no . .
C1 H14 2.7796 no . .
C1 H27 2.7824 no . .
C2 H6 2.6800 no . .
C2 H49 2.7042 no . .
C2 H62 2.7939 no . .
C3 H5 3.2562 no . .
C3 H10C 2.8094 no . .
C3 H14 3.5796 no . .
C4 H6 3.2441 no . .
C4 H10C 3.2279 no . .
C6 H4 3.2447 no . .
C6 H70 3.4116 no . .
C7 H5 3.2688 no . .
C7 H10C 3.2789 no . .
C7 H62 3.4108 no . .
C8 H10 3.2602 no . .
C8 H12 3.2638 no . .
C8 H14 2.5290 no . .
C8 H16 3.5447 no . .
C8 H26 3.1337 no . .
C8 H27 2.6603 no . .
C8 H35 2.9114 no . .
C9 H33 3.1060 no . .
C9 H35 2.5382 no . .
C10 H12 3.2448 no . .
C10 H27 3.2110 no . .
C10 H33 3.3700 no . .
C10 H35 3.0611 no . .
C10 H40 2.5745 no . .
C10 H42A 2.9910 no . .
C10 H42B 3.5863 no . .
C11 H41A 2.7496 no . .
C11 H41B 2.7518 no . .
C11 H41C 3.3781 no . .
C11 H42A 2.6742 no . .
C11 H42B 2.6765 no . .
C11 H42C 3.3339 no . .
C12 H10 3.2429 no . .
C12 H14 3.3149 no . .
C12 H16 2.7084 no . .
C12 H22 3.4666 no . .
C12 H40 3.2815 no . .
C12 H41A 2.7536 no . .
C12 H41B 3.0828 no . .
C12 H42B 3.1917 no . .
C13 H16 2.6181 no . .
C13 H22 3.5040 no . .
C13 H26 3.1344 no . .
C14 H10A 3.4888 no . .
C14 H12 2.6894 no . .
C14 H16 2.7060 no . .
C14 H20 2.6655 no . .
C14 H22 2.7404 no . .
C14 H26 2.6497 no . .
C15 H12 2.8955 no . .
C15 H17 3.2677 no . .
C15 H19 3.2733 no . .
C15 H22 2.7606 no . .
C16 H12 2.9238 no . .
C16 H14 3.0013 no . .
C16 H18 3.2601 no . .
C16 H20 3.2269 no . .
C17 H10D 3.2593 no . .
C17 H19 3.2486 no . .
C17 H95B 3.5810 no . .
C18 H10D 3.1538 no . .
C18 H16 3.2541 no . .
C18 H20 3.2264 no . .
C19 H17 3.2470 no . .
C20 H14 2.8521 no . .
C20 H16 3.2319 no . .
C20 H18 3.2340 no . .
C20 H22 2.8009 no . .
C21 H12 3.1751 no . .
C21 H20 2.6993 no . .
C21 H23 3.2722 no . .
C21 H25 3.2728 no . .
C22 H12 3.2325 no . .
C22 H14 3.2902 no . .
C22 H20 2.7934 no . .
C22 H24 3.2618 no . .
C22 H26 3.2474 no . .
C23 H25 3.2345 no . .
C24 H22 3.2554 no . .
C24 H26 3.2447 no . .
C25 H23 3.2348 no . .
C26 H10A 3.5948 no . .
C26 H14 2.5679 no . .
C26 H22 3.2499 no . .
C26 H24 3.2502 no . .
C27 H10 2.7083 no . .
C27 H29 2.7202 no . .
C27 H33 2.6371 no . .
C27 H35 2.7055 no . .
C27 H39 2.6806 no . .
C28 H10 2.4984 no . .
C28 H30 3.2682 no . .
C28 H32 3.2768 no . .
C28 H39 3.1949 no . .
C29 H10 2.9773 no . .
C29 H27 3.2447 no . .
C29 H31 3.2577 no . .
C29 H33 3.2382 no . .
C29 H39 3.5787 no . .
C30 H32 3.2462 no . .
C31 H29 3.2497 no . .
C31 H33 3.2536 no . .
C32 H10 3.5866 no . .
C32 H30 3.2486 no . .
C32 H87B 3.5660 no . .
C33 H10 2.8647 no . .
C33 H27 2.6045 no . .
C33 H29 3.2412 no . .
C33 H31 3.2560 no . .
C33 H87B 3.0077 no . .
C34 H29 2.6191 no . .
C34 H36 3.2740 no . .
C34 H38 3.2711 no . .
C35 H27 3.2393 no . .
C35 H29 3.0546 no . .
C35 H37 3.2679 no . .
C35 H39 3.2492 no . .
C36 H38 3.2199 no . .
C37 H35 3.2616 no . .
C37 H39 3.2556 no . .
C38 H36 3.2187 no . .
C39 H4 3.5837 no . .
C39 H27 2.6293 no . .
C39 H29 3.1648 no . .
C39 H35 3.2468 no . .
C39 H37 3.2652 no . .
C40 H10 2.6406 no . .
C40 H12 2.7158 no . .
C41 H12 2.6573 no . .
C41 H42A 3.3473 no . .
C41 H42B 2.7525 no . .
C41 H42C 2.6512 no . .
C42 H10 3.2509 no . .
C42 H12 3.5076 no . .
C42 H41A 2.7378 no . .
C42 H41B 3.3485 no . .
C42 H41C 2.6647 no . .
C43 H45 3.2702 no . .
C43 H47 3.2585 no . .
C43 H49 2.5853 no . .
C43 H51 3.4013 no . .
C43 H62 2.6688 no . .
C43 H74 3.0972 no . .
C44 H64 3.4400 no . .
C44 H68 3.3730 no . .
C44 H74 2.6091 no . .
C45 H47 3.2381 no . .
C45 H62 3.2019 no . .
C45 H68 3.3829 no . .
C45 H74 3.1272 no . .
C45 H75 3.3273 no . .
C45 H76A 2.7904 no . .
C45 H76B 3.2931 no . .
C45 H77A 3.4244 no . .
C45 H77B 2.8659 no . .
C46 H76A 2.7347 no . .
C46 H76B 2.7265 no . .
C46 H76C 3.3669 no . .
C46 H77A 2.6759 no . .
C46 H77B 2.6891 no . .
C46 H77C 3.3400 no . .
C47 H45 3.2383 no . .
C47 H49 3.2717 no . .
C47 H51 2.8223 no . .
C47 H61 3.3475 no . .
C47 H75 2.5707 no . .
C47 H77A 3.3662 no . .
C48 H51 2.6419 no . .
C48 H61 2.9559 no . .
C49 H47 2.6876 no . .
C49 H51 2.7265 no . .
C49 H55 2.6646 no . .
C49 H57 2.7322 no . .
C49 H61 2.6379 no . .
C49 H88B 3.5248 no . .
C50 H47 3.4956 no . .
C50 H52 3.2672 no . .
C50 H54 3.2745 no . .
C50 H57 2.5477 no . .
C51 H47 3.4889 no . .
C51 H49 3.2775 no . .
C51 H53 3.2574 no . .
C51 H55 3.2536 no . .
C51 H57 2.9801 no . .
C52 H54 3.2448 no . .
C53 H51 3.2519 no . .
C53 H55 3.2572 no . .
C54 H52 3.2446 no . .
C55 H49 2.5967 no . .
C55 H51 3.2549 no . .
C55 H53 3.2618 no . .
C55 H57 2.9874 no . .
C55 H88B 3.4721 no . .
C56 H47 2.6096 no . .
C56 H51 3.5703 no . .
C56 H55 3.2460 no . .
C56 H58 3.2653 no . .
C56 H60 3.2718 no . .
C56 H88B 3.0755 no . .
C56 H88C 3.5659 no . .
C57 H47 3.1418 no . .
C57 H49 3.1919 no . .
C57 H55 3.5116 no . .
C57 H59 3.2567 no . .
C57 H61 3.2258 no . .
C57 H88B 3.3854 no . .
C58 H60 3.2219 no . .
C59 H57 3.2465 no . .
C59 H61 3.2471 no . .
C60 H58 3.2223 no . .
C60 H96B 3.2344 no . .
C60 H96C 3.5182 no . .
C61 H47 3.0923 no . .
C61 H49 2.6587 no . .
C61 H57 3.2282 no . .
C61 H59 3.2553 no . .
C61 H88B 3.2306 no . .
C61 H88C 3.1995 no . .
C61 H96B 3.3382 no . .
C62 H45 2.7025 no . .
C62 H64 2.6479 no . .
C62 H68 2.6914 no . .
C62 H70 2.6518 no . .
C62 H74 2.7025 no . .
C63 H45 2.5154 no . .
C63 H65 3.2660 no . .
C63 H67 3.2717 no . .
C63 H70 3.1960 no . .
C63 H74 3.5319 no . .
C64 H45 3.2031 no . .
C64 H62 2.5406 no . .
C64 H66 3.2550 no . .
C64 H68 3.2255 no . .
C65 H67 3.2355 no . .
C66 H64 3.2471 no . .
C66 H68 3.2510 no . .
C67 H45 3.5011 no . .
C67 H65 3.2355 no . .
C68 H45 2.7027 no . .
C68 H62 3.2859 no . .
C68 H64 3.2256 no . .
C68 H66 3.2584 no . .
C68 H74 3.4795 no . .
C69 H6 3.2809 no . .
C69 H68 2.6920 no . .
C69 H71 3.2601 no . .
C69 H73 3.2682 no . .
C70 H6 3.0126 no . .
C70 H10B 3.1573 no . .
C70 H62 2.5849 no . .
C70 H68 3.5229 no . .
C70 H72 3.2616 no . .
C70 H74 3.2339 no . .
C71 H6 3.2518 no . .
C71 H73 3.2326 no . .
C72 H70 3.2574 no . .
C72 H74 3.2361 no . .
C73 H71 3.2297 no . .
C74 H62 3.2621 no . .
C74 H68 2.8182 no . .
C74 H70 3.2372 no . .
C74 H72 3.2435 no . .
C75 H45 2.6737 no . .
C75 H47 2.6801 no . .
C76 H45 2.8587 no . .
C76 H77A 3.3229 no . .
C76 H77B 2.7012 no . .
C76 H77C 2.6339 no . .
C77 H45 3.0476 no . .
C77 H76A 2.6891 no . .
C77 H76B 3.3248 no . .
C77 H76C 2.6421 no . .
C78 H87C 2.8190 no . .
C78 H88C 2.7562 no . .
C79 H95C 2.6935 no . .
C79 H96A 3.3315 no . .
C79 H96B 3.2906 no . .
C80 H10C 2.6205 no . .
C80 H10D 3.4691 no . .
C80 H10E 3.3896 no . .
C81 H83 3.2418 no . .
C81 H85 3.2295 no . .
C81 H87A 3.1535 no . .
C81 H87B 3.1551 no . .
C81 H87C 2.5827 no . .
C81 H88A 3.1406 no . .
C81 H88B 3.1500 no . .
C81 H88C 2.5674 no . .
C82 H84 3.2478 no . .
C83 H85 3.2498 no . .
C83 H87A 2.7508 no . .
C83 H87B 2.7500 no . .
C83 H87C 3.2962 no . .
C85 H83 3.2519 no . .
C85 H88A 2.7892 no . .
C85 H88B 2.7823 no . .
C85 H88C 3.3176 no . .
C86 H84 3.2546 no . .
C87 H27 3.2565 no . .
C87 H33 3.3297 no . .
C87 H83 2.6634 no . .
C88 H49 3.5646 no . .
C88 H55 3.4646 no . .
C88 H85 2.6980 no . .
C89 H91 3.2337 no . .
C89 H93 3.2322 no . .
C89 H95A 3.1403 no . .
C89 H95B 3.1342 no . .
C89 H95C 2.5531 no . .
C89 H96A 2.7520 no . .
C89 H96B 2.7556 no . .
C89 H96C 3.3051 no . .
C90 H92 3.2474 no . .
C91 H93 3.2276 no . .
C91 H96A 3.1546 no . .
C91 H96B 3.1535 no . .
C91 H96C 2.5925 no . .
C93 H91 3.2297 no . .
C93 H95A 2.7949 no . .
C93 H95B 2.7962 no . .
C93 H95C 3.3242 no . .
C94 H92 3.2618 no . .
C95 H10D 3.4262 no . .
C95 H17 3.2588 no . .
C95 H93 2.7079 no . .
C96 H60 3.0912 no . .
C96 H91 2.7034 no . .
C97 H10A 3.1463 no . .
C97 H10B 3.1495 no . .
C97 H10C 2.5687 no . .
C97 H10D 2.7775 no . .
C97 H10E 2.7776 no . .
C97 H10F 3.3193 no . .
C97 H64 3.0802 no . .
C97 H99 3.2413 no . .
C97 H101 3.2378 no . .
C98 H64 3.1798 no . .
C98 H100 3.2725 no . .
C99 H10D 3.1466 no . .
C99 H10E 3.1543 no . .
C99 H10F 2.5772 no . .
C99 H19 3.2846 no . .
C99 H64 3.4795 no . .
C99 H65 3.1376 no . .
C99 H101 3.2524 no . .
C100 H19 3.3549 no . .
C100 H65 3.3264 no . .
C101 H10A 2.7745 no . .
C101 H10B 2.7784 no . .
C101 H10C 3.3133 no . .
C101 H20 3.4786 no . .
C101 H99 3.2521 no . .
C102 H20 3.4183 no . .
C102 H64 3.3465 no . .
C102 H100 3.2623 no . .
C103 H14 3.2080 no . .
C103 H70 3.1521 no . .
C103 H101 2.6835 no . .
C104 H99 2.6929 no . .
C105 H107 3.2408 no . .
C105 H109 3.2075 no . .
C106 H108 3.2248 no . .
C106 H110 3.2412 no . .
C107 H105 3.2384 no . .
C107 H109 3.2331 no . .
C108 H106 3.2252 no . .
C108 H110 3.2170 no . .
C109 H105 3.2061 no . .
C109 H107 3.2376 no . .
C110 H106 3.2406 no . .
C110 H108 3.2126 no . .
C111 H113 3.1193 no . .
C111 H115 3.1955 no . .
C112 H114 3.1564 no . .
C112 H116 3.2015 no . .
C113 H111 3.1184 no . .
C113 H115 3.1705 no . .
C113 H116 3.5922 no . .
C114 H111 3.5985 no . .
C114 H112 3.1672 no . .
C114 H116 3.1351 no . .
C115 H111 3.1837 no . .
C115 H113 3.1602 no . .
C116 H112 3.2123 no . .
C116 H113 3.5957 no . .
C116 H114 3.1345 no . .
C117 H11F 2.7884 no . .
C117 H11G 2.7785 no . .
C118 H12A 2.6433 no . .
C118 H12B 2.6299 no . .
C119 H11A 2.8808 no . .
C119 H11B 2.8906 no . .
C119 H11C 3.3730 no . .
C119 H12C 2.6871 no . .
C119 H12D 2.6948 no . .
C119 H12E 3.2474 no . .
C120 H11D 2.5957 no . .
C120 H11E 2.6050 no . .
C121 H11F 2.5945 no . .
C121 H11G 2.5782 no . .
H4 H5 2.3413 no . .
H4 H26 3.2994 no . .
H5 H6 2.3538 no . .
H6 H70 3.2297 no . .
H6 H71 3.5802 no . .
H10 H27 3.4439 no . .
H10 H29 3.3271 no . .
H10 H33 3.1462 no . .
H10 H35 3.4058 no . .
H10 H40 2.3739 no . .
H10 H42A 2.8354 no . .
H10A H14 2.7071 no . .
H10A H20 3.2339 no . .
H10A H26 3.2975 no . .
H10A H101 2.7270 no . .
H10B H62 3.3630 no . .
H10B H70 2.2265 no . .
H10B H101 2.7367 no . .
H10C H14 2.9340 no . .
H10C H70 3.4207 no . .
H10D H17 3.3424 no . .
H10D H18 3.1813 no . .
H10D H95B 2.7841 no . .
H10D H95C 3.1824 no . .
H10D H99 3.3532 no . .
H10E H64 3.5021 no . .
H10E H99 3.3526 no . .
H10F H99 2.3764 no . .
H11A H11D 2.8573 no . .
H11A H11E 2.3780 no . .
H11A H11F 2.7034 no . .
H11A H11G 3.1210 no . .
H11B H11D 2.3675 no . .
H11B H11E 2.8567 no . .
H11B H11F 3.1543 no . .
H11B H11G 2.7043 no . .
H11C H11D 2.3341 no . .
H11C H11E 2.3241 no . .
H11D H11F 2.6967 no . .
H11D H11G 2.1880 no . .
H11D H12A 2.9140 no . .
H11D H12B 2.4267 no . .
H11E H11F 2.1774 no . .
H11E H11G 2.6966 no . .
H11E H12A 2.4515 no . .
H11E H12B 2.9071 no . .
H11F H12A 2.1766 no . .
H11F H12B 2.7011 no . .
H11F H12C 2.9288 no . .
H11F H12D 2.4632 no . .
H11F H12E 3.4619 no . .
H11G H12A 2.7007 no . .
H11G H12B 2.1915 no . .
H11G H12C 2.4378 no . .
H11G H12D 2.9159 no . .
H11G H12E 3.4464 no . .
H12 H16 2.6592 no . .
H12 H22 2.8928 no . .
H12 H40 3.5570 no . .
H12 H41A 2.1710 no . .
H12 H41B 2.7872 no . .
H12 H41C 3.5873 no . .
H12 H42B 3.1827 no . .
H12A H12C 2.8364 no . .
H12A H12D 2.3404 no . .
H12A H12E 2.3216 no . .
H12B H12C 2.3476 no . .
H12B H12D 2.8360 no . .
H12B H12E 2.3147 no . .
H14 H16 3.1399 no . .
H14 H20 2.8835 no . .
H14 H22 3.5871 no . .
H14 H26 2.3812 no . .
H16 H17 2.3249 no . .
H16 H95C 3.5851 no . .
H17 H18 2.3421 no . .
H17 H95A 3.0831 no . .
H17 H95B 2.9404 no . .
H17 H95C 3.2064 no . .
H18 H19 2.3345 no . .
H19 H20 2.3003 no . .
H19 H99 3.5409 no . .
H20 H22 2.6673 no . .
H22 H23 2.3340 no . .
H23 H24 2.3261 no . .
H24 H25 2.3268 no . .
H25 H26 2.3173 no . .
H25 H36 3.5674 no . .
H26 H35 3.5558 no . .
H27 H29 3.5140 no . .
H27 H33 2.4429 no . .
H27 H35 3.5073 no . .
H27 H39 2.5049 no . .
H27 H87A 3.2264 no . .
H27 H87B 3.2660 no . .
H27 H87C 2.7547 no . .
H29 H30 2.3424 no . .
H29 H35 3.2518 no . .
H29 H39 3.4287 no . .
H30 H31 2.3225 no . .
H31 H32 2.3398 no . .
H32 H33 2.3280 no . .
H33 H87B 2.7156 no . .
H33 H87C 3.0880 no . .
H35 H36 2.3340 no . .
H36 H37 2.3348 no . .
H37 H38 2.3028 no . .
H38 H39 2.3432 no . .
H39 H87A 2.9028 no . .
H40 H41A 2.8496 no . .
H40 H41B 2.3291 no . .
H40 H41C 2.3496 no . .
H40 H42A 2.3183 no . .
H40 H42B 2.8489 no . .
H40 H42C 2.3607 no . .
H41A H42B 2.6219 no . .
H41A H42C 2.9691 no . .
H41B H42C 3.5356 no . .
H41C H42A 3.5369 no . .
H41C H42B 3.0114 no . .
H41C H42C 2.4341 no . .
H45 H62 3.4372 no . .
H45 H68 2.8530 no . .
H45 H74 3.3822 no . .
H45 H76A 2.3095 no . .
H45 H76B 3.2398 no . .
H45 H77A 3.5271 no . .
H45 H77B 2.5390 no . .
H47 H49 3.5373 no . .
H47 H51 2.8895 no . .
H47 H57 3.4030 no . .
H47 H61 3.3223 no . .
H47 H75 2.3447 no . .
H47 H77A 3.4300 no . .
H49 H51 3.5592 no . .
H49 H55 2.4261 no . .
H49 H57 3.4409 no . .
H49 H61 2.5486 no . .
H49 H88B 3.0797 no . .
H49 H88C 3.1377 no . .
H51 H52 2.3200 no . .
H51 H57 3.2785 no . .
H52 H53 2.3248 no . .
H53 H54 2.3462 no . .
H54 H55 2.3224 no . .
H55 H57 3.2826 no . .
H55 H88B 2.6791 no . .
H57 H58 2.3327 no . .
H58 H59 2.3127 no . .
H59 H60 2.3314 no . .
H60 H61 2.3261 no . .
H60 H96A 3.5555 no . .
H60 H96B 2.6175 no . .
H60 H96C 2.7246 no . .
H61 H88B 3.5328 no . .
H61 H88C 3.0754 no . .
H61 H96B 2.8160 no . .
H62 H64 2.3330 no . .
H62 H68 3.5794 no . .
H62 H70 2.4182 no . .
H62 H74 3.5351 no . .
H64 H65 2.3313 no . .
H65 H66 2.3288 no . .
H65 H99 3.1559 no . .
H65 H100 3.4775 no . .
H66 H67 2.3279 no . .
H67 H68 2.3365 no . .
H68 H74 2.8137 no . .
H70 H71 2.3377 no . .
H71 H72 2.3270 no . .
H72 H73 2.3180 no . .
H73 H74 2.3280 no . .
H75 H76A 2.8478 no . .
H75 H76B 2.3369 no . .
H75 H76C 2.3407 no . .
H75 H77A 2.3352 no . .
H75 H77B 2.8526 no . .
H75 H77C 2.3546 no . .
H76A H77A 3.5915 no . .
H76A H77B 2.5443 no . .
H76A H77C 2.9378 no . .
H76B H77B 3.5974 no . .
H76B H77C 3.5245 no . .
H76C H77A 3.5236 no . .
H76C H77B 2.9682 no . .
H76C H77C 2.4213 no . .
H83 H84 2.3102 no . .
H83 H87A 2.7087 no . .
H83 H87B 2.7037 no . .
H83 H87C 3.5945 no . .
H84 H85 2.3056 no . .
H85 H88A 2.7546 no . .
H85 H88B 2.7439 no . .
H88A H96A 3.2872 no . .
H88C H96A 3.1758 no . .
H88C H96B 3.4747 no . .
H91 H92 2.2878 no . .
H91 H96A 3.3620 no . .
H91 H96B 3.3628 no . .
H91 H96C 2.3974 no . .
H92 H93 2.3184 no . .
H93 H95A 2.7604 no . .
H93 H95B 2.7618 no . .
H99 H100 2.3280 no . .
H100 H101 2.3127 no . .
H105 H106 2.3389 no . .
H105 H110 2.3243 no . .
H106 H107 2.3170 no . .
H107 H108 2.3264 no . .
H108 H109 2.3249 no . .
H109 H110 2.2775 no . .
H111 H112 2.2993 no . .
H111 H116 2.3568 no . .
H112 H113 2.2382 no . .
H113 H114 2.2850 no . .
H114 H115 2.2732 no . .
H115 H116 2.2778 no . .
S1 H91 3.2457 no . 2_566
S1 H92 3.0955 no . 2_566
S2 H105 3.1360 no . .
S2 H110 3.0899 no . .
N1 H72 3.5248 no . 2_677
N3 H5 3.1535 no . 2_677
N4 H72 2.8160 no . 2_677
N4 H92 3.0018 no . 2_566
N4 H93 3.0203 no . 2_566
N5 H105 2.9965 no . .
C3 H73 3.2679 no . 2_677
C4 H52 3.4473 no . 2_677
C4 H73 2.9607 no . 2_677
C5 H6 3.2413 no . 2_677
C5 H73 3.3189 no . 2_677
C6 H6 2.9239 no . 2_677
C7 H72 3.4376 no . 2_677
C10 H29 3.0052 no . 2_567
C11 H29 2.9441 no . 2_567
C11 H30 3.4332 no . 2_567
C12 H30 3.2258 no . 2_567
C12 H84 3.5133 no . 1_455
C13 H30 3.5066 no . 2_567
C15 H85 3.4527 no . 1_455
C16 H85 3.4210 no . 1_455
C17 H11A 3.5501 no . 2_566
C17 H11E 3.3992 no . 1_455
C17 H85 3.2533 no . 1_455
C18 H11C 3.3263 no . 1_455
C18 H11E 3.4083 no . 1_455
C18 H85 3.1141 no . 1_455
C18 H88B 3.5660 no . 1_455
C19 H55 3.5899 no . 1_455
C19 H57 3.5842 no . 1_455
C19 H85 3.1653 no . 1_455
C19 H88B 3.2902 no . 1_455
C20 H54 3.5292 no . 1_455
C20 H85 3.3202 no . 1_455
C21 H30 3.3522 no . 2_567
C22 H30 3.3555 no . 2_567
C22 H84 3.3202 no . 1_455
C23 H30 3.4345 no . 2_567
C23 H31 3.4588 no . 2_567
C23 H70 3.5436 no . 2_577
C23 H71 3.5407 no . 2_577
C24 H30 3.4971 no . 2_567
C24 H31 2.8500 no . 2_567
C24 H70 3.5623 no . 2_577
C24 H101 3.3537 no . 2_577
C25 H30 3.4581 no . 2_567
C25 H31 3.1302 no . 2_567
C25 H52 3.3635 no . 2_677
C25 H53 3.2447 no . 2_677
C25 H101 2.9434 no . 2_577
C26 H30 3.3693 no . 2_567
C26 H52 3.2408 no . 2_677
C26 H53 2.9829 no . 2_677
C29 H35 3.0790 no . 2_567
C29 H40 3.5445 no . 2_567
C29 H41B 3.3190 no . 2_567
C30 H35 2.8959 no . 2_567
C30 H41B 3.5876 no . 2_567
C31 H36 3.4988 no . 2_567
C31 H66 3.5647 no . 1_545
C31 H67 3.1991 no . 1_545
C32 H66 3.3977 no . 1_545
C32 H67 3.1906 no . 1_545
C34 H40 3.3017 no . 2_567
C35 H10 3.3007 no . 2_567
C35 H40 3.0438 no . 2_567
C36 H10 3.4366 no . 2_567
C36 H40 2.8005 no . 2_567
C36 H52 3.1911 no . 2_677
C37 H40 2.8232 no . 2_567
C37 H42C 3.4744 no . 2_567
C37 H51 3.1867 no . 2_677
C37 H52 3.2365 no . 2_677
C37 H77A 3.1438 no . 2_677
C38 H40 3.0356 no . 2_567
C38 H41C 3.4359 no . 2_567
C38 H51 3.5748 no . 2_677
C38 H74 3.1713 no . 2_677
C38 H77A 3.3461 no . 2_677
C39 H40 3.2688 no . 2_567
C39 H73 3.1243 no . 2_677
C39 H74 3.5545 no . 2_677
C40 H29 3.0912 no . 2_567
C41 H11G 3.2002 no . 2_566
C41 H29 3.4114 no . 2_567
C41 H84 3.0775 no . 1_455
C43 H110 3.4399 no . .
C44 H110 3.2063 no . .
C45 H110 3.2162 no . .
C46 H110 3.4730 no . .
C47 H112 3.5472 no . .
C47 H113 3.3877 no . 2_676
C50 H5 3.2170 no . 2_677
C51 H4 3.3702 no . 2_677
C51 H5 3.1935 no . 2_677
C51 H37 3.5951 no . 2_677
C51 H100 3.5479 no . 1_655
C51 H114 2.9856 no . 2_676
C52 H4 2.7710 no . 2_677
C52 H5 3.2890 no . 2_677
C52 H25 3.2974 no . 2_677
C52 H26 3.1538 no . 2_677
C52 H100 3.1338 no . 1_655
C52 H114 3.3547 no . 2_676
C53 H4 3.2093 no . 2_677
C53 H5 3.4081 no . 2_677
C53 H10A 3.3939 no . 2_677
C53 H25 3.4065 no . 2_677
C53 H26 3.1449 no . 2_677
C53 H100 3.2090 no . 1_655
C53 H101 3.0938 no . 1_655
C54 H5 3.4124 no . 2_677
C54 H19 3.4392 no . 1_655
C54 H20 3.2684 no . 1_655
C54 H71 3.0054 no . 2_677
C54 H101 3.5854 no . 1_655
C55 H5 3.3259 no . 2_677
C55 H19 3.1323 no . 1_655
C55 H71 2.9480 no . 2_677
C57 H19 2.9817 no . 1_655
C57 H99 3.4952 no . 1_655
C57 H113 3.4753 no . 2_676
C57 H114 3.2805 no . 2_676
C58 H11D 3.5021 no . .
C58 H18 3.1680 no . 1_655
C58 H19 3.3402 no . 1_655
C58 H76C 3.3510 no . 2_676
C58 H77C 3.5470 no . 2_676
C58 H99 3.3037 no . 1_655
C59 H11D 3.2380 no . .
C59 H77C 3.0935 no . 2_676
C59 H112 3.3860 no . .
C60 H111 3.1797 no . .
C60 H112 3.0368 no . .
C61 H111 3.4355 no . .
C61 H112 3.2802 no . .
C63 H24 3.1138 no . 2_577
C64 H24 3.2194 no . 2_577
C64 H109 3.2129 no . .
C65 H24 3.2524 no . 2_577
C65 H108 3.4797 no . 2_576
C65 H109 3.4430 no . .
C65 H115 3.3985 no . 2_576
C66 H12E 3.5830 no . 2_676
C66 H24 3.1901 no . 2_577
C66 H31 3.1453 no . 1_565
C66 H32 3.2917 no . 1_565
C66 H107 3.0294 no . 2_576
C66 H115 3.3570 no . 2_576
C66 H116 3.5330 no . 2_576
C67 H12E 3.1033 no . 2_676
C67 H24 3.0519 no . 2_577
C67 H31 3.0017 no . 1_565
C67 H32 3.3180 no . 1_565
C67 H107 3.4517 no . 2_576
C68 H24 3.0049 no . 2_577
C70 H23 3.0887 no . 2_577
C70 H24 3.5797 no . 2_577
C71 H23 2.9657 no . 2_577
C71 H54 3.5304 no . 2_677
C71 H55 3.4749 no . 2_677
C72 H23 3.5680 no . 2_577
C72 H87A 3.2345 no . 2_677
C73 H5 3.5652 no . 2_677
C73 H39 3.3032 no . 2_677
C73 H87A 3.0016 no . 2_677
C74 H5 3.5958 no . 2_677
C74 H38 3.3899 no . 2_677
C76 H109 3.4258 no . .
C77 H37 3.4573 no . 2_677
C77 H38 3.4571 no . 2_677
C77 H41C 3.5926 no . 1_665
C77 H42C 3.3108 no . 1_665
C77 H59 3.4048 no . 2_676
C78 H72 3.2270 no . 2_677
C78 H92 3.0660 no . 2_566
C78 H93 3.5513 no . 2_566
C79 H105 3.2150 no . .
C81 H72 2.8643 no . 2_677
C81 H92 3.5148 no . 2_566
C81 H93 2.9748 no . 2_566
C82 H12D 3.2125 no . 2_666
C82 H72 3.0030 no . 2_677
C82 H92 3.5585 no . 2_566
C82 H93 3.4682 no . 2_566
C83 H11F 3.4738 no . 2_666
C83 H12D 3.1010 no . 2_666
C84 H11F 3.0943 no . 2_666
C84 H11G 3.4629 no . 2_666
C84 H12 3.4821 no . 1_655
C84 H22 2.8057 no . 1_655
C84 H41A 3.1714 no . 1_655
C85 H11A 3.5274 no . 2_666
C85 H11F 3.1152 no . 2_666
C85 H22 3.0419 no . 1_655
C86 H11F 3.5327 no . 2_666
C86 H93 3.3789 no . 2_566
C87 H12D 3.5073 no . 2_666
C87 H72 3.2018 no . 2_677
C87 H73 3.2179 no . 2_677
C87 H92 3.1175 no . 2_566
C89 H105 3.2514 no . .
C89 H106 3.0818 no . .
C90 H95A 3.4783 no . 2_566
C90 H105 3.3804 no . .
C90 H106 3.2168 no . .
C91 H33 3.5850 no . 2_566
C91 H106 3.4330 no . .
C92 H33 3.3357 no . 2_566
C92 H87C 3.5027 no . 2_566
C92 H106 3.5321 no . .
C93 H12A 3.4549 no . 1_455
C93 H12D 3.5397 no . 1_455
C93 H96A 3.2981 no . 2_566
C93 H106 3.4127 no . .
C94 H12A 3.5852 no . 1_455
C94 H96A 3.0435 no . 2_566
C94 H106 3.2060 no . .
C95 H11E 3.3731 no . 1_455
C95 H12A 3.4724 no . 1_455
C95 H96A 2.9659 no . 2_566
C96 H95A 2.9000 no . 2_566
C96 H105 3.3155 no . .
C99 H57 3.3056 no . 1_455
C99 H58 3.2465 no . 1_455
C100 H25 3.2644 no . 2_577
C100 H57 3.2818 no . 1_455
C100 H114 3.3820 no . 2_576
C100 H115 3.5611 no . 2_576
C101 H25 3.1748 no . 2_577
C101 H53 3.4803 no . 1_455
C103 H53 3.3765 no . 2_677
C105 H10E 2.9801 no . .
C105 H96B 3.3670 no . .
C105 H111 3.0749 no . .
C106 H10E 3.0060 no . .
C106 H12A 3.5019 no . 1_455
C106 H111 3.5466 no . .
C107 H10E 3.0730 no . .
C107 H10F 3.5214 no . .
C107 H12A 3.3743 no . 1_455
C107 H12E 3.2318 no . 1_455
C107 H66 3.0959 no . 2_576
C108 H10E 3.0990 no . .
C108 H10F 3.5385 no . .
C108 H66 3.5974 no . 2_576
C108 H108 3.4229 no . 2_576
C108 H109 3.4757 no . 2_576
C109 H10E 3.0996 no . .
C109 H64 3.4006 no . .
C109 H76B 3.2829 no . .
C109 H108 3.2653 no . 2_576
C110 H10E 3.0333 no . .
C110 H64 3.5482 no . .
C110 H76B 3.5673 no . .
C110 H111 3.4009 no . .
C111 H60 3.2829 no . .
C111 H76B 3.5607 no . .
C112 H60 3.5558 no . .
C112 H75 3.3721 no . .
C112 H76B 3.3305 no . .
C113 H47 3.2537 no . 2_676
C113 H75 3.4488 no . .
C113 H75 3.4499 no . 2_676
C113 H76B 3.4795 no . .
C114 H37 3.2492 no . 1_554
C114 H51 3.4364 no . 2_676
C114 H57 3.4571 no . 2_676
C114 H99 3.5786 no . 2_576
C114 H100 3.2032 no . 2_576
C115 H36 3.2305 no . 1_554
C115 H37 3.4828 no . 1_554
C115 H65 3.3909 no . 2_576
C115 H66 3.3490 no . 2_576
C115 H100 3.3810 no . 2_576
C116 H66 3.1738 no . 2_576
C117 H18 3.3366 no . 1_655
C117 H59 3.4982 no . .
C118 H18 3.2389 no . 1_655
C118 H59 3.4143 no . .
C118 H95B 3.3684 no . 1_655
C119 H41A 3.5803 no . 2_566
C119 H95B 3.5017 no . 1_655
C120 H95B 3.4777 no . 1_655
C120 H107 3.2032 no . 1_655
C121 H67 3.2466 no . 2_676
C121 H107 3.1395 no . 1_655
H4 C51 3.3702 no . 2_677
H4 C52 2.7710 no . 2_677
H4 C53 3.2093 no . 2_677
H4 H52 2.6143 no . 2_677
H4 H53 3.3660 no . 2_677
H4 H73 3.0716 no . 2_677
H5 N3 3.1535 no . 2_677
H5 C50 3.2170 no . 2_677
H5 C51 3.1935 no . 2_677
H5 C52 3.2890 no . 2_677
H5 C53 3.4081 no . 2_677
H5 C54 3.4124 no . 2_677
H5 C55 3.3259 no . 2_677
H5 C73 3.5652 no . 2_677
H5 C74 3.5958 no . 2_677
H5 H6 2.9415 no . 2_677
H6 C5 3.2413 no . 2_677
H6 C6 2.9239 no . 2_677
H6 H5 2.9415 no . 2_677
H6 H6 2.3204 no . 2_677
H10 C35 3.3007 no . 2_567
H10 C36 3.4366 no . 2_567
H10 H29 2.9890 no . 2_567
H10 H35 3.1478 no . 2_567
H10 H36 3.3875 no . 2_567
H10A C53 3.3939 no . 2_677
H10A H53 2.6595 no . 2_677
H10B H53 3.3248 no . 2_677
H10B H54 3.3228 no . 2_677
H10D H11E 3.1638 no . 1_455
H10D H12A 3.4207 no . 1_455
H10E C105 2.9801 no . .
H10E C106 3.0060 no . .
H10E C107 3.0730 no . .
H10E C108 3.0990 no . .
H10E C109 3.0996 no . .
H10E C110 3.0333 no . .
H10E H105 3.4724 no . .
H10E H106 3.5174 no . .
H10E H110 3.5527 no . .
H10F C107 3.5214 no . .
H10F C108 3.5385 no . .
H10F H11D 3.5355 no . 1_455
H10F H11E 3.5950 no . 1_455
H10F H12A 3.3633 no . 1_455
H10F H12B 3.2909 no . 1_455
H10F H58 3.2038 no . 1_455
H10F H76C 3.2174 no . 2_576
H11A C17 3.5501 no . 2_566
H11A C85 3.5274 no . 2_666
H11A H11A 3.3397 no . 2_666
H11A H11C 3.0455 no . 2_666
H11A H17 3.1980 no . 2_566
H11A H85 3.0303 no . 2_666
H11B H17 3.4303 no . 2_566
H11B H41A 3.3183 no . 2_566
H11B H42B 2.9188 no . 2_566
H11B H59 3.1948 no . .
H11C C18 3.3263 no . 1_655
H11C H11A 3.0455 no . 2_666
H11C H11C 3.5381 no . 2_666
H11C H17 3.1739 no . 1_655
H11C H18 2.6188 no . 1_655
H11C H59 3.3570 no . .
H11C H88A 3.5114 no . .
H11D C58 3.5021 no . .
H11D C59 3.2380 no . .
H11D H10F 3.5355 no . 1_655
H11D H18 2.9638 no . 1_655
H11D H58 3.0999 no . .
H11D H59 2.5729 no . .
H11D H77C 3.2780 no . 2_676
H11E C17 3.3992 no . 1_655
H11E C18 3.4083 no . 1_655
H11E C95 3.3731 no . 1_655
H11E H10D 3.1638 no . 1_655
H11E H10F 3.5950 no . 1_655
H11E H17 2.8053 no . 1_655
H11E H18 2.8324 no . 1_655
H11E H95A 3.4986 no . 1_655
H11E H95B 2.4792 no . 1_655
H11F C83 3.4738 no . 2_666
H11F C84 3.0943 no . 2_666
H11F C85 3.1152 no . 2_666
H11F C86 3.5327 no . 2_666
H11F H84 3.3613 no . 2_666
H11F H85 3.3813 no . 2_666
H11F H93 3.0537 no . 1_655
H11F H95B 3.2933 no . 1_655
H11G C41 3.2002 no . 2_566
H11G C84 3.4629 no . 2_666
H11G H41A 2.6540 no . 2_566
H11G H41C 2.8620 no . 2_566
H11G H84 3.2992 no . 2_666
H12 C84 3.4821 no . 1_455
H12 H30 3.4269 no . 2_567
H12 H84 2.6061 no . 1_455
H12A C93 3.4549 no . 1_655
H12A C94 3.5852 no . 1_655
H12A C95 3.4724 no . 1_655
H12A C106 3.5019 no . 1_655
H12A C107 3.3743 no . 1_655
H12A H10D 3.4207 no . 1_655
H12A H10F 3.3633 no . 1_655
H12A H93 3.1747 no . 1_655
H12A H95B 2.6445 no . 1_655
H12A H106 3.1531 no . 1_655
H12A H107 2.9141 no . 1_655
H12B H10F 3.2909 no . 1_655
H12B H76A 3.2994 no . 2_676
H12B H76C 3.5090 no . 2_676
H12B H77B 3.1356 no . 2_676
H12B H77C 3.3224 no . 2_676
H12B H107 2.9785 no . 1_655
H12C H41C 3.4127 no . 2_566
H12C H67 3.1350 no . 2_676
H12C H83 3.3256 no . 2_666
H12D C82 3.2125 no . 2_666
H12D C83 3.1010 no . 2_666
H12D C87 3.5073 no . 2_666
H12D C93 3.5397 no . 1_655
H12D H83 3.1321 no . 2_666
H12D H87B 2.8849 no . 2_666
H12D H93 3.0661 no . 1_655
H12E C66 3.5830 no . 2_676
H12E C67 3.1033 no . 2_676
H12E C107 3.2318 no . 1_655
H12E H32 3.2674 no . 2_666
H12E H66 3.4412 no . 2_676
H12E H67 2.5423 no . 2_676
H12E H106 3.4182 no . 1_655
H12E H107 2.3538 no . 1_655
H17 H11A 3.1980 no . 2_566
H17 H11B 3.4303 no . 2_566
H17 H11C 3.1739 no . 1_455
H17 H11E 2.8053 no . 1_455
H18 C58 3.1680 no . 1_455
H18 C117 3.3366 no . 1_455
H18 C118 3.2389 no . 1_455
H18 H11C 2.6188 no . 1_455
H18 H11D 2.9638 no . 1_455
H18 H11E 2.8324 no . 1_455
H18 H58 2.9618 no . 1_455
H18 H85 3.5192 no . 1_455
H18 H88B 3.4479 no . 1_455
H19 C54 3.4392 no . 1_455
H19 C55 3.1323 no . 1_455
H19 C57 2.9817 no . 1_455
H19 C58 3.3402 no . 1_455
H19 H54 3.4786 no . 1_455
H19 H55 2.9304 no . 1_455
H19 H57 2.6786 no . 1_455
H19 H58 3.3176 no . 1_455
H19 H88B 2.9641 no . 1_455
H20 C54 3.2684 no . 1_455
H20 H54 2.7026 no . 1_455
H20 H55 3.5549 no . 1_455
H22 C84 2.8057 no . 1_455
H22 C85 3.0419 no . 1_455
H22 H84 2.5592 no . 1_455
H22 H85 2.9917 no . 1_455
H23 C70 3.0887 no . 2_577
H23 C71 2.9657 no . 2_577
H23 C72 3.5680 no . 2_577
H23 H70 3.1987 no . 2_577
H23 H71 3.0171 no . 2_577
H24 C63 3.1138 no . 2_577
H24 C64 3.2194 no . 2_577
H24 C65 3.2524 no . 2_577
H24 C66 3.1901 no . 2_577
H24 C67 3.0519 no . 2_577
H24 C68 3.0049 no . 2_577
H24 C70 3.5797 no . 2_577
H24 H31 2.8001 no . 2_567
H24 H67 3.5278 no . 2_577
H24 H68 3.4572 no . 2_577
H24 H70 3.2301 no . 2_577
H24 H101 3.3589 no . 2_577
H25 C52 3.2974 no . 2_677
H25 C53 3.4065 no . 2_677
H25 C100 3.2644 no . 2_577
H25 C101 3.1748 no . 2_577
H25 H31 3.2616 no . 2_567
H25 H52 2.7995 no . 2_677
H25 H53 3.0172 no . 2_677
H25 H100 2.8094 no . 2_577
H25 H101 2.6281 no . 2_577
H25 H115 3.0451 no . 1_556
H26 C52 3.1538 no . 2_677
H26 C53 3.1449 no . 2_677
H26 H52 2.5408 no . 2_677
H26 H53 2.5352 no . 2_677
H27 H73 3.5553 no . 2_677
H29 C10 3.0052 no . 2_567
H29 C11 2.9441 no . 2_567
H29 C40 3.0912 no . 2_567
H29 C41 3.4114 no . 2_567
H29 H10 2.9890 no . 2_567
H29 H35 3.1113 no . 2_567
H29 H40 2.6222 no . 2_567
H29 H41B 2.8067 no . 2_567
H30 C11 3.4332 no . 2_567
H30 C12 3.2258 no . 2_567
H30 C13 3.5066 no . 2_567
H30 C21 3.3522 no . 2_567
H30 C22 3.3555 no . 2_567
H30 C23 3.4345 no . 2_567
H30 C24 3.4971 no . 2_567
H30 C25 3.4581 no . 2_567
H30 C26 3.3693 no . 2_567
H30 H12 3.4269 no . 2_567
H30 H35 2.8017 no . 2_567
H30 H41B 3.3229 no . 2_567
H31 C23 3.4588 no . 2_567
H31 C24 2.8500 no . 2_567
H31 C25 3.1302 no . 2_567
H31 C66 3.1453 no . 1_545
H31 C67 3.0017 no . 1_545
H31 H24 2.8001 no . 2_567
H31 H25 3.2616 no . 2_567
H31 H36 3.5848 no . 2_567
H31 H66 3.0230 no . 1_545
H31 H67 2.7493 no . 1_545
H32 C66 3.2917 no . 1_545
H32 C67 3.3180 no . 1_545
H32 H12E 3.2674 no . 2_666
H32 H66 2.6815 no . 1_545
H32 H67 2.7289 no . 1_545
H32 H116 3.0835 no . 2_566
H33 C91 3.5850 no . 2_566
H33 C92 3.3357 no . 2_566
H33 H91 3.1920 no . 2_566
H33 H92 2.7065 no . 2_566
H35 C29 3.0790 no . 2_567
H35 C30 2.8959 no . 2_567
H35 H10 3.1478 no . 2_567
H35 H29 3.1113 no . 2_567
H35 H30 2.8017 no . 2_567
H35 H40 3.5630 no . 2_567
H36 C31 3.4988 no . 2_567
H36 C115 3.2305 no . 1_556
H36 H10 3.3875 no . 2_567
H36 H31 3.5848 no . 2_567
H36 H40 3.2150 no . 2_567
H36 H52 3.2951 no . 2_677
H36 H115 2.9814 no . 1_556
H36 H116 3.5917 no . 1_556
H37 C51 3.5951 no . 2_677
H37 C77 3.4573 no . 2_677
H37 C114 3.2492 no . 1_556
H37 C115 3.4828 no . 1_556
H37 H40 3.2661 no . 2_567
H37 H42C 3.2314 no . 2_567
H37 H51 2.8065 no . 2_677
H37 H52 3.3528 no . 2_677
H37 H77A 2.4925 no . 2_677
H37 H114 3.2832 no . 1_556
H38 C74 3.3899 no . 2_677
H38 C77 3.4571 no . 2_677
H38 H40 3.5593 no . 2_567
H38 H41C 3.3253 no . 2_567
H38 H51 3.5192 no . 2_677
H38 H73 3.5551 no . 2_677
H38 H74 2.5222 no . 2_677
H38 H77A 2.8847 no . 2_677
H38 H77B 3.1452 no . 2_677
H39 C73 3.3032 no . 2_677
H39 H73 2.5576 no . 2_677
H39 H74 3.2751 no . 2_677
H40 C29 3.5445 no . 2_567
H40 C34 3.3017 no . 2_567
H40 C35 3.0438 no . 2_567
H40 C36 2.8005 no . 2_567
H40 C37 2.8232 no . 2_567
H40 C38 3.0356 no . 2_567
H40 C39 3.2688 no . 2_567
H40 H29 2.6222 no . 2_567
H40 H35 3.5630 no . 2_567
H40 H36 3.2150 no . 2_567
H40 H37 3.2661 no . 2_567
H40 H38 3.5593 no . 2_567
H41A C84 3.1714 no . 1_455
H41A C119 3.5803 no . 2_566
H41A H11B 3.3183 no . 2_566
H41A H11G 2.6540 no . 2_566
H41A H84 2.3487 no . 1_455
H41B C29 3.3190 no . 2_567
H41B C30 3.5876 no . 2_567
H41B H29 2.8067 no . 2_567
H41B H30 3.3229 no . 2_567
H41B H84 2.9717 no . 1_455
H41C C38 3.4359 no . 2_567
H41C C77 3.5926 no . 1_445
H41C H11G 2.8620 no . 2_566
H41C H12C 3.4127 no . 2_566
H41C H38 3.3253 no . 2_567
H41C H77A 3.4110 no . 1_445
H41C H77B 3.2031 no . 1_445
H41C H77C 3.5837 no . 1_445
H42B H11B 2.9188 no . 2_566
H42B H59 3.5046 no . 2_566
H42B H60 3.5950 no . 2_566
H42B H96C 3.5706 no . 2_566
H42C C37 3.4744 no . 2_567
H42C C77 3.3108 no . 1_445
H42C H37 3.2314 no . 2_567
H42C H59 3.2044 no . 2_566
H42C H77A 2.8365 no . 1_445
H42C H77C 3.0061 no . 1_445
H45 H109 3.4153 no . .
H45 H110 3.5797 no . .
H47 C113 3.2537 no . 2_676
H47 H112 2.9266 no . .
H47 H113 2.5071 no . 2_676
H47 H114 3.3974 no . 2_676
H51 C37 3.1867 no . 2_677
H51 C38 3.5748 no . 2_677
H51 C114 3.4364 no . 2_676
H51 H37 2.8065 no . 2_677
H51 H38 3.5192 no . 2_677
H51 H114 2.7339 no . 2_676
H52 C4 3.4473 no . 2_677
H52 C25 3.3635 no . 2_677
H52 C26 3.2408 no . 2_677
H52 C36 3.1911 no . 2_677
H52 C37 3.2365 no . 2_677
H52 H4 2.6143 no . 2_677
H52 H25 2.7995 no . 2_677
H52 H26 2.5408 no . 2_677
H52 H36 3.2951 no . 2_677
H52 H37 3.3528 no . 2_677
H52 H100 3.3343 no . 1_655
H52 H114 3.3787 no . 2_676
H53 C25 3.2447 no . 2_677
H53 C26 2.9829 no . 2_677
H53 C101 3.4803 no . 1_655
H53 C103 3.3765 no . 2_677
H53 H4 3.3660 no . 2_677
H53 H10A 2.6595 no . 2_677
H53 H10B 3.3248 no . 2_677
H53 H25 3.0172 no . 2_677
H53 H26 2.5352 no . 2_677
H53 H100 3.4499 no . 1_655
H53 H101 2.7322 no . 1_655
H54 C20 3.5292 no . 1_655
H54 C71 3.5304 no . 2_677
H54 H10B 3.3228 no . 2_677
H54 H19 3.4786 no . 1_655
H54 H20 2.7026 no . 1_655
H54 H70 3.5258 no . 2_677
H54 H71 2.6814 no . 2_677
H55 C19 3.5899 no . 1_655
H55 C71 3.4749 no . 2_677
H55 H19 2.9304 no . 1_655
H55 H20 3.5549 no . 1_655
H55 H71 2.5804 no . 2_677
H57 C19 3.5842 no . 1_655
H57 C99 3.3056 no . 1_655
H57 C100 3.2818 no . 1_655
H57 C114 3.4571 no . 2_676
H57 H19 2.6786 no . 1_655
H57 H99 2.9617 no . 1_655
H57 H100 2.9082 no . 1_655
H57 H113 3.4840 no . 2_676
H57 H114 2.6716 no . 2_676
H58 C99 3.2465 no . 1_655
H58 H10F 3.2038 no . 1_655
H58 H11D 3.0999 no . .
H58 H18 2.9618 no . 1_655
H58 H19 3.3176 no . 1_655
H58 H76C 2.6880 no . 2_676
H58 H77C 3.3276 no . 2_676
H58 H99 2.5693 no . 1_655
H59 C77 3.4048 no . 2_676
H59 C117 3.4982 no . .
H59 C118 3.4143 no . .
H59 H11B 3.1948 no . .
H59 H11C 3.3570 no . .
H59 H11D 2.5729 no . .
H59 H42B 3.5046 no . 2_566
H59 H42C 3.2044 no . 2_566
H59 H77C 2.4552 no . 2_676
H60 C111 3.2829 no . .
H60 C112 3.5558 no . .
H60 H42B 3.5950 no . 2_566
H60 H111 2.7236 no . .
H60 H112 3.1857 no . .
H61 H105 3.1508 no . .
H61 H110 3.5229 no . .
H61 H111 3.2034 no . .
H61 H112 3.5736 no . .
H64 C109 3.4006 no . .
H64 C110 3.5482 no . .
H64 H109 3.0253 no . .
H64 H110 3.2892 no . .
H65 C115 3.3909 no . 2_576
H65 H108 3.3823 no . 2_576
H65 H109 3.4436 no . .
H65 H115 2.9710 no . 2_576
H66 C31 3.5647 no . 1_565
H66 C32 3.3977 no . 1_565
H66 C107 3.0959 no . 2_576
H66 C108 3.5974 no . 2_576
H66 C115 3.3490 no . 2_576
H66 C116 3.1738 no . 2_576
H66 H12E 3.4412 no . 2_676
H66 H31 3.0230 no . 1_565
H66 H32 2.6815 no . 1_565
H66 H107 2.7145 no . 2_576
H66 H115 2.9095 no . 2_576
H66 H116 2.6353 no . 2_576
H67 C31 3.1991 no . 1_565
H67 C32 3.1906 no . 1_565
H67 C121 3.2466 no . 2_676
H67 H12C 3.1350 no . 2_676
H67 H12E 2.5423 no . 2_676
H67 H24 3.5278 no . 2_577
H67 H31 2.7493 no . 1_565
H67 H32 2.7289 no . 1_565
H67 H107 3.4747 no . 2_576
H68 H24 3.4572 no . 2_577
H70 C23 3.5436 no . 2_577
H70 C24 3.5623 no . 2_577
H70 H23 3.1987 no . 2_577
H70 H24 3.2301 no . 2_577
H70 H54 3.5258 no . 2_677
H71 C23 3.5407 no . 2_577
H71 C54 3.0054 no . 2_677
H71 C55 2.9480 no . 2_677
H71 H23 3.0171 no . 2_577
H71 H54 2.6814 no . 2_677
H71 H55 2.5804 no . 2_677
H72 N1 3.5248 no . 2_677
H72 N4 2.8160 no . 2_677
H72 C7 3.4376 no . 2_677
H72 C78 3.2270 no . 2_677
H72 C81 2.8643 no . 2_677
H72 C82 3.0030 no . 2_677
H72 C87 3.2018 no . 2_677
H72 H87A 3.0013 no . 2_677
H72 H87C 3.0691 no . 2_677
H73 C3 3.2679 no . 2_677
H73 C4 2.9607 no . 2_677
H73 C5 3.3189 no . 2_677
H73 C39 3.1243 no . 2_677
H73 C87 3.2179 no . 2_677
H73 H4 3.0716 no . 2_677
H73 H27 3.5553 no . 2_677
H73 H38 3.5551 no . 2_677
H73 H39 2.5576 no . 2_677
H73 H87A 2.5567 no . 2_677
H73 H87C 3.0580 no . 2_677
H74 C38 3.1713 no . 2_677
H74 C39 3.5545 no . 2_677
H74 H38 2.5222 no . 2_677
H74 H39 3.2751 no . 2_677
H75 C112 3.3721 no . .
H75 C113 3.4488 no . .
H75 C113 3.4499 no . 2_676
H75 H112 3.0664 no . .
H75 H112 3.3797 no . 2_676
H75 H113 3.1314 no . .
H75 H113 2.9155 no . 2_676
H76A H12B 3.2994 no . 2_676
H76A H108 3.1115 no . 2_576
H76A H109 3.0133 no . .
H76B C109 3.2829 no . .
H76B C110 3.5673 no . .
H76B C111 3.5607 no . .
H76B C112 3.3305 no . .
H76B C113 3.4795 no . .
H76B H109 2.9334 no . .
H76B H110 3.4693 no . .
H76B H112 3.5500 no . .
H76C C58 3.3510 no . 2_676
H76C H10F 3.2174 no . 2_576
H76C H12B 3.5090 no . 2_676
H76C H58 2.6880 no . 2_676
H76C H99 3.1514 no . 2_576
H77A C37 3.1438 no . 2_677
H77A C38 3.3461 no . 2_677
H77A H37 2.4925 no . 2_677
H77A H38 2.8847 no . 2_677
H77A H41C 3.4110 no . 1_665
H77A H42C 2.8365 no . 1_665
H77B H12B 3.1356 no . 2_676
H77B H38 3.1452 no . 2_677
H77B H41C 3.2031 no . 1_665
H77C C58 3.5470 no . 2_676
H77C C59 3.0935 no . 2_676
H77C H11D 3.2780 no . 2_676
H77C H12B 3.3224 no . 2_676
H77C H41C 3.5837 no . 1_665
H77C H42C 3.0061 no . 1_665
H77C H58 3.3276 no . 2_676
H77C H59 2.4552 no . 2_676
H83 H12C 3.3256 no . 2_666
H83 H12D 3.1321 no . 2_666
H84 C12 3.5133 no . 1_655
H84 C22 3.3202 no . 1_655
H84 C41 3.0775 no . 1_655
H84 H11F 3.3613 no . 2_666
H84 H11G 3.2992 no . 2_666
H84 H12 2.6061 no . 1_655
H84 H22 2.5592 no . 1_655
H84 H41A 2.3487 no . 1_655
H84 H41B 2.9717 no . 1_655
H85 C15 3.4527 no . 1_655
H85 C16 3.4210 no . 1_655
H85 C17 3.2533 no . 1_655
H85 C18 3.1141 no . 1_655
H85 C19 3.1653 no . 1_655
H85 C20 3.3202 no . 1_655
H85 H11A 3.0303 no . 2_666
H85 H11F 3.3813 no . 2_666
H85 H18 3.5192 no . 1_655
H85 H22 2.9917 no . 1_655
H87A C72 3.2345 no . 2_677
H87A C73 3.0016 no . 2_677
H87A H72 3.0013 no . 2_677
H87A H73 2.5567 no . 2_677
H87B H12D 2.8849 no . 2_666
H87B H92 2.9532 no . 2_566
H87C C92 3.5027 no . 2_566
H87C H72 3.0691 no . 2_677
H87C H73 3.0580 no . 2_677
H87C H92 2.5876 no . 2_566
H88A H11C 3.5114 no . .
H88B C18 3.5660 no . 1_655
H88B C19 3.2902 no . 1_655
H88B H18 3.4479 no . 1_655
H88B H19 2.9641 no . 1_655
H91 S1 3.2457 no . 2_566
H91 H33 3.1920 no . 2_566
H92 S1 3.0955 no . 2_566
H92 N4 3.0018 no . 2_566
H92 C78 3.0660 no . 2_566
H92 C81 3.5148 no . 2_566
H92 C82 3.5585 no . 2_566
H92 C87 3.1175 no . 2_566
H92 H33 2.7065 no . 2_566
H92 H87B 2.9532 no . 2_566
H92 H87C 2.5876 no . 2_566
H93 N4 3.0203 no . 2_566
H93 C78 3.5513 no . 2_566
H93 C81 2.9748 no . 2_566
H93 C82 3.4682 no . 2_566
H93 C86 3.3789 no . 2_566
H93 H11F 3.0537 no . 1_455
H93 H12A 3.1747 no . 1_455
H93 H12D 3.0661 no . 1_455
H93 H96A 3.3284 no . 2_566
H95A C90 3.4783 no . 2_566
H95A C96 2.9000 no . 2_566
H95A H11E 3.4986 no . 1_455
H95A H96A 2.2321 no . 2_566
H95A H96C 2.8589 no . 2_566
H95B C118 3.3684 no . 1_455
H95B C119 3.5017 no . 1_455
H95B C120 3.4777 no . 1_455
H95B H11E 2.4792 no . 1_455
H95B H11F 3.2933 no . 1_455
H95B H12A 2.6445 no . 1_455
H95C H96A 3.3859 no . 2_566
H96A C93 3.2981 no . 2_566
H96A C94 3.0435 no . 2_566
H96A C95 2.9659 no . 2_566
H96A H93 3.3284 no . 2_566
H96A H95A 2.2321 no . 2_566
H96A H95C 3.3859 no . 2_566
H96B C105 3.3670 no . .
H96B H105 2.5150 no . .
H96B H111 3.4948 no . .
H96C H42B 3.5706 no . 2_566
H96C H95A 2.8589 no . 2_566
H99 C57 3.4952 no . 1_455
H99 C58 3.3037 no . 1_455
H99 C114 3.5786 no . 2_576
H99 H57 2.9617 no . 1_455
H99 H58 2.5693 no . 1_455
H99 H76C 3.1514 no . 2_576
H99 H114 3.2723 no . 2_576
H100 C51 3.5479 no . 1_455
H100 C52 3.1338 no . 1_455
H100 C53 3.2090 no . 1_455
H100 C114 3.2032 no . 2_576
H100 C115 3.3810 no . 2_576
H100 H25 2.8094 no . 2_577
H100 H52 3.3343 no . 1_455
H100 H53 3.4499 no . 1_455
H100 H57 2.9082 no . 1_455
H100 H114 2.5667 no . 2_576
H100 H115 2.9019 no . 2_576
H101 C24 3.3537 no . 2_577
H101 C25 2.9434 no . 2_577
H101 C53 3.0938 no . 1_455
H101 C54 3.5854 no . 1_455
H101 H24 3.3589 no . 2_577
H101 H25 2.6281 no . 2_577
H101 H53 2.7322 no . 1_455
H105 S2 3.1360 no . .
H105 N5 2.9965 no . .
H105 C79 3.2150 no . .
H105 C89 3.2514 no . .
H105 C90 3.3804 no . .
H105 C96 3.3155 no . .
H105 H10E 3.4724 no . .
H105 H61 3.1508 no . .
H105 H96B 2.5150 no . .
H105 H111 3.0629 no . .
H106 C89 3.0818 no . .
H106 C90 3.2168 no . .
H106 C91 3.4330 no . .
H106 C92 3.5321 no . .
H106 C93 3.4127 no . .
H106 C94 3.2060 no . .
H106 H10E 3.5174 no . .
H106 H12A 3.1531 no . 1_455
H106 H12E 3.4182 no . 1_455
H107 C66 3.0294 no . 2_576
H107 C67 3.4517 no . 2_576
H107 C120 3.2032 no . 1_455
H107 C121 3.1395 no . 1_455
H107 H12A 2.9141 no . 1_455
H107 H12B 2.9785 no . 1_455
H107 H12E 2.3538 no . 1_455
H107 H66 2.7145 no . 2_576
H107 H67 3.4747 no . 2_576
H108 C65 3.4797 no . 2_576
H108 C108 3.4229 no . 2_576
H108 C109 3.2653 no . 2_576
H108 H65 3.3823 no . 2_576
H108 H76A 3.1115 no . 2_576
H108 H108 2.8916 no . 2_576
H108 H109 2.5520 no . 2_576
H109 C64 3.2129 no . .
H109 C65 3.4430 no . .
H109 C76 3.4258 no . .
H109 C108 3.4757 no . 2_576
H109 H45 3.4153 no . .
H109 H64 3.0253 no . .
H109 H65 3.4436 no . .
H109 H76A 3.0133 no . .
H109 H76B 2.9334 no . .
H109 H108 2.5520 no . 2_576
H110 S2 3.0899 no . .
H110 C43 3.4399 no . .
H110 C44 3.2063 no . .
H110 C45 3.2162 no . .
H110 C46 3.4730 no . .
H110 H10E 3.5527 no . .
H110 H45 3.5797 no . .
H110 H61 3.5229 no . .
H110 H64 3.2892 no . .
H110 H76B 3.4693 no . .
H110 H111 3.5940 no . .
H111 C60 3.1797 no . .
H111 C61 3.4355 no . .
H111 C105 3.0749 no . .
H111 C106 3.5466 no . .
H111 C110 3.4009 no . .
H111 H60 2.7236 no . .
H111 H61 3.2034 no . .
H111 H96B 3.4948 no . .
H111 H105 3.0629 no . .
H111 H110 3.5940 no . .
H112 C47 3.5472 no . .
H112 C59 3.3860 no . .
H112 C60 3.0368 no . .
H112 C61 3.2802 no . .
H112 H47 2.9266 no . .
H112 H60 3.1857 no . .
H112 H61 3.5736 no . .
H112 H75 3.0664 no . .
H112 H75 3.3797 no . 2_676
H112 H76B 3.5500 no . .
H112 H113 3.2335 no . 2_676
H113 C47 3.3877 no . 2_676
H113 C57 3.4753 no . 2_676
H113 H47 2.5071 no . 2_676
H113 H57 3.4840 no . 2_676
H113 H75 3.1314 no . .
H113 H75 2.9155 no . 2_676
H113 H112 3.2335 no . 2_676
H113 H113 3.5980 no . 2_676
H114 C51 2.9856 no . 2_676
H114 C52 3.3547 no . 2_676
H114 C57 3.2805 no . 2_676
H114 C100 3.3820 no . 2_576
H114 H37 3.2832 no . 1_554
H114 H47 3.3974 no . 2_676
H114 H51 2.7339 no . 2_676
H114 H52 3.3787 no . 2_676
H114 H57 2.6716 no . 2_676
H114 H99 3.2723 no . 2_576
H114 H100 2.5667 no . 2_576
H115 C65 3.3985 no . 2_576
H115 C66 3.3570 no . 2_576
H115 C100 3.5611 no . 2_576
H115 H25 3.0451 no . 1_554
H115 H36 2.9814 no . 1_554
H115 H65 2.9710 no . 2_576
H115 H66 2.9095 no . 2_576
H115 H100 2.9019 no . 2_576
H116 C66 3.5330 no . 2_576
H116 H32 3.0835 no . 2_566
H116 H36 3.5917 no . 1_554
H116 H66 2.6353 no . 2_576

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 29 1 ' '
2 0.090 0.656 0.335 14 1 ' '
3 0.312 0.551 0.450 19 1 ' '
4 0.500 0.500 1.000 239 22 ' '
5 0.688 0.449 0.550 19 1 ' '
6 0.910 0.344 0.664 14 1 ' '

_platon_squeeze_details          
;
There is a benzene at special position on unit cell, 
in which disordered benzene solvent could not be modeled as discrete atomic sites.
We employed PLATON SQUEEZE to calculate the contribution to the diffraction
from the solvent region and thereby produced a set of solvent-free diffraction
intensities. SQUEEZE estimated a total count of 27 electrons per unit cell,
which were assigned to be half of C6H6 molecule per unit
cell.
;


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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 984349'
