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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1048952'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C72 H116 Fe2 Mo2 N12 P4'
_chemical_formula_moiety         'C72 H116 Fe2 Mo2 N12 P4'
_chemical_formula_weight         1577.26
_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                   14.749(3)
_cell_length_b                   15.266(3)
_cell_length_c                   18.081(4)
_cell_angle_alpha                72.467(5)
_cell_angle_beta                 83.794(4)
_cell_angle_gamma                81.014(4)
_cell_volume                     3826.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6242
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656.00
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.884

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

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36266
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17205
_reflns_number_gt                13346
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0934
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17205
_refine_ls_number_parameters     905
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[2.5000σ(Fo²)]/(4Fo²)'
_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         1.280
_refine_diff_density_min         -0.739
_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)
;
P P 0.1023 0.0942
;
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)
;
Mo Mo -1.6832 0.6857
;
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
Mo1 Mo 0.19907(2) 0.26239(2) 0.567100(10) 0.02072(7) Uani 1.0 2 d . . .
Mo2 Mo 0.45332(2) 0.15712(2) 0.764020(10) 0.02117(7) Uani 1.0 2 d . . .
Fe1 Fe 0.00361(3) 0.35696(3) 0.17579(2) 0.02924(13) Uani 1.0 2 d . . .
Fe2 Fe 0.85101(3) 0.24602(3) 0.96155(3) 0.03040(13) Uani 1.0 2 d . . .
P1 P 0.11944(5) 0.12484(5) 0.60490(4) 0.0231(2) Uani 1.0 2 d . . .
P2 P 0.23520(5) 0.41955(5) 0.48737(5) 0.0257(2) Uani 1.0 2 d . . .
P3 P 0.37347(5) 0.20682(6) 0.87476(4) 0.0260(3) Uani 1.0 2 d . . .
P4 P 0.58235(5) 0.09400(6) 0.68765(4) 0.0251(2) Uani 1.0 2 d . . .
N1 N 0.09826(16) 0.30016(16) 0.47920(13) 0.0221(7) Uani 1.0 2 d . . .
N2 N 0.11340(17) 0.32014(16) 0.63901(14) 0.0285(8) Uani 1.0 2 d . . .
N3 N 0.0642(2) 0.35072(19) 0.67995(17) 0.0432(9) Uani 1.0 2 d . . .
N4 N 0.28834(17) 0.20502(17) 0.49602(14) 0.0278(7) Uani 1.0 2 d . . .
N5 N 0.3375(2) 0.1744(2) 0.45660(16) 0.0438(9) Uani 1.0 2 d . . .
N6 N 0.29527(16) 0.21982(16) 0.64719(13) 0.0235(7) Uani 1.0 2 d . . .
N7 N 0.35070(16) 0.19228(16) 0.69129(13) 0.0237(7) Uani 1.0 2 d . . .
N8 N 0.56626(16) 0.13500(16) 0.83878(13) 0.0248(7) Uani 1.0 2 d . . .
N9 N 0.41897(17) 0.02936(18) 0.81295(14) 0.0279(8) Uani 1.0 2 d . . .
N10 N 0.4010(2) -0.0431(2) 0.83808(17) 0.0440(10) Uani 1.0 2 d . . .
N11 N 0.48836(17) 0.28541(19) 0.71142(14) 0.0301(8) Uani 1.0 2 d . . .
N12 N 0.5076(2) 0.3560(2) 0.68210(18) 0.0483(10) Uani 1.0 2 d . . .
C1 C 0.0034(2) 0.1253(2) 0.66269(18) 0.0314(9) Uani 1.0 2 d . . .
C2 C 0.0167(3) 0.1332(3) 0.74331(18) 0.0444(11) Uani 1.0 2 d . . .
C3 C -0.0469(3) 0.0409(3) 0.6724(3) 0.0466(11) Uani 1.0 2 d . . .
C4 C -0.0594(2) 0.2120(3) 0.61900(19) 0.0400(10) Uani 1.0 2 d . . .
C5 C 0.1825(2) 0.0021(2) 0.63620(18) 0.0283(9) Uani 1.0 2 d . . .
C6 C 0.1849(3) -0.0303(3) 0.72591(18) 0.0452(11) Uani 1.0 2 d . . .
C7 C 0.1430(3) -0.0678(2) 0.6089(2) 0.0421(11) Uani 1.0 2 d . . .
C8 C 0.2825(2) 0.0056(3) 0.6037(2) 0.0390(10) Uani 1.0 2 d . . .
C9 C 0.0886(3) 0.13402(19) 0.50569(16) 0.0292(9) Uani 1.0 2 d . . .
C10 C 0.0634(2) 0.2349(2) 0.45883(17) 0.0261(9) Uani 1.0 2 d . . .
C11 C 0.0097(2) 0.2561(2) 0.39556(16) 0.0293(9) Uani 1.0 2 d . . .
C12 C -0.0111(2) 0.3484(2) 0.35079(16) 0.0275(9) Uani 1.0 2 d . . .
C13 C 0.0202(2) 0.4151(2) 0.37464(17) 0.0267(9) Uani 1.0 2 d . . .
C14 C 0.07378(19) 0.39147(19) 0.43747(16) 0.0232(8) Uani 1.0 2 d . . .
C15 C -0.0602(2) 0.3717(3) 0.27882(17) 0.0303(9) Uani 1.0 2 d . . .
C16 C -0.1023(3) 0.3102(3) 0.25185(18) 0.0378(10) Uani 1.0 2 d . . .
C17 C -0.1357(3) 0.3603(3) 0.17666(18) 0.0406(11) Uani 1.0 2 d . . .
C18 C -0.1130(3) 0.4506(3) 0.15792(18) 0.0391(10) Uani 1.0 2 d . . .
C19 C -0.0661(2) 0.4592(3) 0.21925(17) 0.0338(10) Uani 1.0 2 d . . .
C20 C 0.1375(3) 0.3042(3) 0.1976(2) 0.0459(12) Uani 1.0 2 d . . .
C21 C 0.0962(3) 0.2435(3) 0.1702(3) 0.0515(13) Uani 1.0 2 d . . .
C22 C 0.0650(3) 0.2929(3) 0.0956(3) 0.0543(13) Uani 1.0 2 d . . .
C23 C 0.0886(3) 0.3836(3) 0.0770(2) 0.0491(12) Uani 1.0 2 d . . .
C24 C 0.1335(3) 0.3910(3) 0.1400(3) 0.0484(12) Uani 1.0 2 d . . .
C25 C 0.11441(19) 0.46300(19) 0.46111(18) 0.0268(9) Uani 1.0 2 d . . .
C26 C 0.2652(3) 0.5081(2) 0.53286(19) 0.0354(10) Uani 1.0 2 d . . .
C27 C 0.2192(3) 0.6081(2) 0.4971(3) 0.0483(12) Uani 1.0 2 d . . .
C28 C 0.3697(3) 0.5059(3) 0.5303(3) 0.0464(12) Uani 1.0 2 d . . .
C29 C 0.2311(3) 0.4785(3) 0.61856(19) 0.0429(11) Uani 1.0 2 d . . .
C30 C 0.2999(2) 0.4380(3) 0.38808(18) 0.0359(10) Uani 1.0 2 d . . .
C31 C 0.2989(3) 0.5403(3) 0.3401(2) 0.0531(12) Uani 1.0 2 d . . .
C32 C 0.4011(2) 0.3931(3) 0.3982(2) 0.0470(11) Uani 1.0 2 d . . .
C33 C 0.2557(3) 0.3905(3) 0.33966(19) 0.0432(11) Uani 1.0 2 d . . .
C34 C 0.2551(2) 0.1747(3) 0.91798(18) 0.0322(9) Uani 1.0 2 d . . .
C35 C 0.2410(3) 0.0888(3) 0.8961(2) 0.0423(11) Uani 1.0 2 d . . .
C36 C 0.1790(3) 0.2526(3) 0.8801(3) 0.0506(12) Uani 1.0 2 d . . .
C37 C 0.2424(3) 0.1497(3) 1.00713(18) 0.0469(12) Uani 1.0 2 d . . .
C38 C 0.3796(3) 0.3263(3) 0.8833(2) 0.0397(11) Uani 1.0 2 d . . .
C39 C 0.3338(3) 0.3991(3) 0.8119(2) 0.0504(12) Uani 1.0 2 d . . .
C40 C 0.3351(3) 0.3469(3) 0.9583(3) 0.0608(14) Uani 1.0 2 d . . .
C41 C 0.4819(3) 0.3394(3) 0.8777(2) 0.0475(12) Uani 1.0 2 d . . .
C42 C 0.45239(19) 0.1301(2) 0.94876(16) 0.0279(9) Uani 1.0 2 d . . .
C43 C 0.5519(2) 0.1296(2) 0.91576(16) 0.0243(8) Uani 1.0 2 d . . .
C44 C 0.6227(2) 0.1267(2) 0.96149(17) 0.0286(9) Uani 1.0 2 d . . .
C45 C 0.7129(2) 0.1286(2) 0.93005(17) 0.0282(9) Uani 1.0 2 d . . .
C46 C 0.7275(2) 0.1313(2) 0.85195(17) 0.0287(9) Uani 1.0 2 d . . .
C47 C 0.6558(2) 0.1350(2) 0.80814(16) 0.0263(9) Uani 1.0 2 d . . .
C48 C 0.7896(2) 0.1302(2) 0.97523(17) 0.0291(9) Uani 1.0 2 d . . .
C49 C 0.7821(3) 0.1538(2) 1.04674(17) 0.0319(9) Uani 1.0 2 d . . .
C50 C 0.8720(3) 0.1522(3) 1.06833(18) 0.0360(10) Uani 1.0 2 d . . .
C51 C 0.9359(3) 0.1269(3) 1.01147(19) 0.0367(10) Uani 1.0 2 d . . .
C52 C 0.8862(2) 0.1141(2) 0.95448(18) 0.0336(10) Uani 1.0 2 d . . .
C53 C 0.7826(4) 0.3506(3) 0.8810(4) 0.0858(19) Uani 1.0 2 d . . .
C54 C 0.7791(4) 0.3735(3) 0.9494(3) 0.0743(16) Uani 1.0 2 d . . .
C55 C 0.8666(4) 0.3743(3) 0.9660(3) 0.0616(15) Uani 1.0 2 d . . .
C56 C 0.9252(3) 0.3526(3) 0.9090(3) 0.0616(14) Uani 1.0 2 d . . .
C57 C 0.8748(5) 0.3360(3) 0.8551(3) 0.0763(17) Uani 1.0 2 d . . .
C58 C 0.67259(19) 0.1399(3) 0.72268(16) 0.0278(9) Uani 1.0 2 d . . .
C59 C 0.6236(3) -0.0358(3) 0.71507(18) 0.0329(9) Uani 1.0 2 d . . .
C60 C 0.5502(3) -0.0872(3) 0.6992(2) 0.0415(11) Uani 1.0 2 d . . .
C61 C 0.7153(3) -0.0643(3) 0.6732(2) 0.0436(11) Uani 1.0 2 d . . .
C62 C 0.6398(3) -0.0679(3) 0.80255(18) 0.0409(11) Uani 1.0 2 d . . .
C63 C 0.6004(2) 0.1421(3) 0.57855(18) 0.0329(10) Uani 1.0 2 d . . .
C64 C 0.7016(3) 0.1439(3) 0.54662(19) 0.0437(11) Uani 1.0 2 d . . .
C65 C 0.5521(3) 0.0872(3) 0.53882(18) 0.0451(12) Uani 1.0 2 d . . .
C66 C 0.5530(3) 0.2429(3) 0.55525(18) 0.0427(11) Uani 1.0 2 d . . .
C67 C 0.6549(5) 0.3209(5) 0.3189(4) 0.123(3) Uiso 1.0 2 d . . .
C68 C 0.6275(7) 0.2755(7) 0.2650(7) 0.191(4) Uiso 1.0 2 d . . .
C69 C 0.6118(10) 0.3075(10) 0.1928(9) 0.108(4) Uiso 0.5000 2 d . . .
C70 C 0.5541(11) 0.3616(11) 0.2078(9) 0.146(6) Uiso 0.5000 2 d . . .
C71 C 0.5603(10) 0.3142(10) 0.1342(8) 0.257(6) Uiso 1.0 2 d . . .
C72 C 0.4829(12) 0.3685(12) 0.1139(9) 0.312(8) Uiso 1.0 2 d . . .
C73 C 0.3995(7) 0.4234(7) 0.1179(6) 0.182(4) Uiso 1.0 2 d . . .
H1 H 0.0522 0.0781 0.7731 0.0495 Uiso 1.0 2 calc R . .
H2 H 0.0480 0.1857 0.7373 0.0494 Uiso 1.0 2 calc R . .
H3 H -0.0426 0.1416 0.7698 0.0496 Uiso 1.0 2 calc R . .
H4 H -0.0613 0.0398 0.6222 0.0536 Uiso 1.0 2 calc R . .
H5 H -0.0081 -0.0150 0.6962 0.0538 Uiso 1.0 2 calc R . .
H6 H -0.1028 0.0453 0.7044 0.0538 Uiso 1.0 2 calc R . .
H7 H -0.1173 0.2175 0.6482 0.0445 Uiso 1.0 2 calc R . .
H8 H -0.0299 0.2658 0.6124 0.0444 Uiso 1.0 2 calc R . .
H9 H -0.0697 0.2070 0.5690 0.0445 Uiso 1.0 2 calc R . .
H10 H 0.2127 0.0132 0.7420 0.0506 Uiso 1.0 2 calc R . .
H11 H 0.1233 -0.0331 0.7490 0.0505 Uiso 1.0 2 calc R . .
H12 H 0.2201 -0.0905 0.7424 0.0505 Uiso 1.0 2 calc R . .
H13 H 0.1783 -0.1277 0.6270 0.0500 Uiso 1.0 2 calc R . .
H14 H 0.0803 -0.0710 0.6291 0.0496 Uiso 1.0 2 calc R . .
H15 H 0.1454 -0.0488 0.5532 0.0497 Uiso 1.0 2 calc R . .
H16 H 0.2840 0.0242 0.5480 0.0457 Uiso 1.0 2 calc R . .
H17 H 0.3092 0.0494 0.6205 0.0457 Uiso 1.0 2 calc R . .
H18 H 0.3169 -0.0547 0.6218 0.0456 Uiso 1.0 2 calc R . .
H19 H 0.1358 0.1130 0.4709 0.0351 Uiso 1.0 2 calc R . .
H20 H 0.0338 0.1086 0.5012 0.0348 Uiso 1.0 2 calc R . .
H21 H -0.0118 0.2090 0.3825 0.0361 Uiso 1.0 2 calc R . .
H22 H 0.0046 0.4772 0.3478 0.0306 Uiso 1.0 2 calc R . .
H23 H -0.1062 0.2484 0.2787 0.0445 Uiso 1.0 2 calc R . .
H24 H -0.1668 0.3373 0.1460 0.0492 Uiso 1.0 2 calc R . .
H25 H -0.1277 0.4975 0.1127 0.0439 Uiso 1.0 2 calc R . .
H26 H -0.0423 0.5118 0.2202 0.0386 Uiso 1.0 2 calc R . .
H27 H 0.1619 0.2905 0.2457 0.0530 Uiso 1.0 2 calc R . .
H28 H 0.0911 0.1820 0.1972 0.0606 Uiso 1.0 2 calc R . .
H29 H 0.0345 0.2693 0.0649 0.0679 Uiso 1.0 2 calc R . .
H30 H 0.0775 0.4309 0.0312 0.0563 Uiso 1.0 2 calc R . .
H31 H 0.1568 0.4430 0.1427 0.0577 Uiso 1.0 2 calc R . .
H32 H 0.0682 0.4734 0.5011 0.0314 Uiso 1.0 2 calc R . .
H33 H 0.1026 0.5163 0.4162 0.0313 Uiso 1.0 2 calc R . .
H34 H 0.2374 0.6471 0.5243 0.0586 Uiso 1.0 2 calc R . .
H35 H 0.2385 0.6298 0.4430 0.0585 Uiso 1.0 2 calc R . .
H36 H 0.1535 0.6102 0.5027 0.0585 Uiso 1.0 2 calc R . .
H37 H 0.3977 0.4446 0.5560 0.0580 Uiso 1.0 2 calc R . .
H38 H 0.3932 0.5237 0.4770 0.0579 Uiso 1.0 2 calc R . .
H39 H 0.3837 0.5486 0.5557 0.0579 Uiso 1.0 2 calc R . .
H40 H 0.1652 0.4823 0.6225 0.0543 Uiso 1.0 2 calc R . .
H41 H 0.2573 0.4160 0.6429 0.0542 Uiso 1.0 2 calc R . .
H42 H 0.2492 0.5192 0.6441 0.0545 Uiso 1.0 2 calc R . .
H43 H 0.2365 0.5682 0.3315 0.0595 Uiso 1.0 2 calc R . .
H44 H 0.3268 0.5722 0.3682 0.0595 Uiso 1.0 2 calc R . .
H45 H 0.3327 0.5445 0.2909 0.0595 Uiso 1.0 2 calc R . .
H46 H 0.4018 0.3275 0.4204 0.0561 Uiso 1.0 2 calc R . .
H47 H 0.4365 0.4053 0.3493 0.0564 Uiso 1.0 2 calc R . .
H48 H 0.4274 0.4176 0.4329 0.0562 Uiso 1.0 2 calc R . .
H49 H 0.2896 0.3955 0.2905 0.0516 Uiso 1.0 2 calc R . .
H50 H 0.2558 0.3263 0.3682 0.0515 Uiso 1.0 2 calc R . .
H51 H 0.1935 0.4191 0.3311 0.0515 Uiso 1.0 2 calc R . .
H52 H 0.1804 0.0730 0.9145 0.0508 Uiso 1.0 2 calc R . .
H53 H 0.2474 0.1024 0.8406 0.0508 Uiso 1.0 2 calc R . .
H54 H 0.2859 0.0376 0.9188 0.0510 Uiso 1.0 2 calc R . .
H55 H 0.1198 0.2337 0.8995 0.0591 Uiso 1.0 2 calc R . .
H56 H 0.1848 0.3081 0.8928 0.0593 Uiso 1.0 2 calc R . .
H57 H 0.1853 0.2642 0.8247 0.0593 Uiso 1.0 2 calc R . .
H58 H 0.2836 0.0948 1.0292 0.0579 Uiso 1.0 2 calc R . .
H59 H 0.2567 0.2001 1.0234 0.0579 Uiso 1.0 2 calc R . .
H60 H 0.1802 0.1390 1.0245 0.0578 Uiso 1.0 2 calc R . .
H61 H 0.3638 0.3916 0.7639 0.0601 Uiso 1.0 2 calc R . .
H62 H 0.2703 0.3906 0.8144 0.0600 Uiso 1.0 2 calc R . .
H63 H 0.3379 0.4602 0.8146 0.0603 Uiso 1.0 2 calc R . .
H64 H 0.3402 0.4093 0.9569 0.0793 Uiso 1.0 2 calc R . .
H65 H 0.2713 0.3387 0.9626 0.0794 Uiso 1.0 2 calc R . .
H66 H 0.3648 0.3045 1.0024 0.0793 Uiso 1.0 2 calc R . .
H67 H 0.5106 0.2971 0.9223 0.0596 Uiso 1.0 2 calc R . .
H68 H 0.5127 0.3280 0.8313 0.0595 Uiso 1.0 2 calc R . .
H69 H 0.4859 0.4019 0.8768 0.0596 Uiso 1.0 2 calc R . .
H70 H 0.4574 0.1466 0.9958 0.0333 Uiso 1.0 2 calc R . .
H71 H 0.4493 0.0639 0.9660 0.0334 Uiso 1.0 2 calc R . .
H72 H 0.6102 0.1212 1.0141 0.0341 Uiso 1.0 2 calc R . .
H73 H 0.7871 0.1306 0.8290 0.0355 Uiso 1.0 2 calc R . .
H74 H 0.7275 0.1677 1.0743 0.0389 Uiso 1.0 2 calc R . .
H75 H 0.8865 0.1663 1.1119 0.0431 Uiso 1.0 2 calc R . .
H76 H 0.9997 0.1195 1.0118 0.0422 Uiso 1.0 2 calc R . .
H77 H 0.9114 0.0974 0.9105 0.0397 Uiso 1.0 2 calc R . .
H78 H 0.7318 0.3446 0.8576 0.0986 Uiso 1.0 2 calc R . .
H79 H 0.7261 0.3875 0.9787 0.0791 Uiso 1.0 2 calc R . .
H80 H 0.8838 0.3871 1.0093 0.0748 Uiso 1.0 2 calc R . .
H81 H 0.9890 0.3480 0.9059 0.0677 Uiso 1.0 2 calc R . .
H82 H 0.8963 0.3203 0.8099 0.0887 Uiso 1.0 2 calc R . .
H83 H 0.7345 0.1072 0.7230 0.0341 Uiso 1.0 2 calc R . .
H84 H 0.6789 0.2051 0.7005 0.0340 Uiso 1.0 2 calc R . .
H85 H 0.4940 -0.0748 0.7285 0.0515 Uiso 1.0 2 calc R . .
H86 H 0.5399 -0.0662 0.6448 0.0514 Uiso 1.0 2 calc R . .
H87 H 0.5706 -0.1526 0.7142 0.0514 Uiso 1.0 2 calc R . .
H88 H 0.7093 -0.0471 0.6182 0.0521 Uiso 1.0 2 calc R . .
H89 H 0.7608 -0.0318 0.6837 0.0520 Uiso 1.0 2 calc R . .
H90 H 0.7339 -0.1298 0.6921 0.0522 Uiso 1.0 2 calc R . .
H91 H 0.6604 -0.1333 0.8179 0.0484 Uiso 1.0 2 calc R . .
H92 H 0.6860 -0.0353 0.8119 0.0484 Uiso 1.0 2 calc R . .
H93 H 0.5838 -0.0555 0.8323 0.0484 Uiso 1.0 2 calc R . .
H94 H 0.7058 0.1731 0.4916 0.0519 Uiso 1.0 2 calc R . .
H95 H 0.7295 0.1783 0.5724 0.0518 Uiso 1.0 2 calc R . .
H96 H 0.7330 0.0818 0.5576 0.0516 Uiso 1.0 2 calc R . .
H97 H 0.5565 0.1143 0.4835 0.0546 Uiso 1.0 2 calc R . .
H98 H 0.5802 0.0239 0.5514 0.0544 Uiso 1.0 2 calc R . .
H99 H 0.4885 0.0896 0.5573 0.0547 Uiso 1.0 2 calc R . .
H100 H 0.5869 0.2796 0.5742 0.0470 Uiso 1.0 2 calc R . .
H101 H 0.5515 0.2670 0.4998 0.0471 Uiso 1.0 2 calc R . .
H102 H 0.4913 0.2451 0.5785 0.0470 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Mo1 P1 2.4470(10) yes . .
Mo1 P2 2.5035(9) yes . .
Mo1 N1 2.182(3) yes . .
Mo1 N2 2.013(3) yes . .
Mo1 N4 2.026(3) yes . .
Mo1 N6 2.030(3) yes . .
Mo2 P3 2.4694(9) yes . .
Mo2 P4 2.4733(9) yes . .
Mo2 N7 2.015(3) yes . .
Mo2 N8 2.180(3) yes . .
Mo2 N9 2.004(3) yes . .
Mo2 N11 2.024(3) yes . .
Fe1 C15 2.053(4) yes . .
Fe1 C16 2.033(4) yes . .
Fe1 C17 2.046(4) yes . .
Fe1 C18 2.045(4) yes . .
Fe1 C19 2.043(4) yes . .
Fe1 C20 2.045(4) yes . .
Fe1 C21 2.052(4) yes . .
Fe1 C22 2.042(5) yes . .
Fe1 C23 2.041(4) yes . .
Fe1 C24 2.049(4) yes . .
Fe2 C48 2.049(4) yes . .
Fe2 C49 2.047(3) yes . .
Fe2 C50 2.049(3) yes . .
Fe2 C51 2.057(3) yes . .
Fe2 C52 2.039(4) yes . .
Fe2 C53 2.025(5) yes . .
Fe2 C54 2.026(5) yes . .
Fe2 C55 2.033(5) yes . .
Fe2 C56 2.037(4) yes . .
Fe2 C57 2.032(4) yes . .
P1 C1 1.906(3) yes . .
P1 C5 1.904(3) yes . .
P1 C9 1.857(4) yes . .
P2 C25 1.861(3) yes . .
P2 C26 1.906(4) yes . .
P2 C30 1.903(4) yes . .
P3 C34 1.908(3) yes . .
P3 C38 1.894(4) yes . .
P3 C42 1.867(3) yes . .
P4 C58 1.845(4) yes . .
P4 C59 1.907(4) yes . .
P4 C63 1.891(3) yes . .
N1 C10 1.347(5) yes . .
N1 C14 1.382(4) yes . .
N2 N3 1.131(4) yes . .
N4 N5 1.111(4) yes . .
N6 N7 1.146(4) yes . .
N8 C43 1.364(4) yes . .
N8 C47 1.376(4) yes . .
N9 N10 1.124(4) yes . .
N11 N12 1.114(4) yes . .
C1 C2 1.534(5) yes . .
C1 C3 1.542(5) yes . .
C1 C4 1.543(4) yes . .
C5 C6 1.549(5) yes . .
C5 C7 1.515(6) yes . .
C5 C8 1.530(5) yes . .
C9 C10 1.527(4) yes . .
C10 C11 1.390(5) yes . .
C11 C12 1.403(4) yes . .
C12 C13 1.375(6) yes . .
C12 C15 1.479(5) yes . .
C13 C14 1.380(5) yes . .
C14 C25 1.508(5) yes . .
C15 C16 1.424(6) yes . .
C15 C19 1.438(4) yes . .
C16 C17 1.441(5) yes . .
C17 C18 1.402(6) yes . .
C18 C19 1.417(6) yes . .
C20 C21 1.412(7) yes . .
C20 C24 1.414(5) yes . .
C21 C22 1.418(6) yes . .
C22 C23 1.414(6) yes . .
C23 C24 1.417(6) yes . .
C26 C27 1.545(4) yes . .
C26 C28 1.533(5) yes . .
C26 C29 1.529(5) yes . .
C30 C31 1.539(5) yes . .
C30 C32 1.547(5) yes . .
C30 C33 1.540(6) yes . .
C34 C35 1.527(6) yes . .
C34 C36 1.549(5) yes . .
C34 C37 1.538(5) yes . .
C38 C39 1.564(5) yes . .
C38 C40 1.539(6) yes . .
C38 C41 1.540(6) yes . .
C42 C43 1.524(4) yes . .
C43 C44 1.387(5) yes . .
C44 C45 1.391(4) yes . .
C45 C46 1.395(5) yes . .
C45 C48 1.472(5) yes . .
C46 C47 1.373(5) yes . .
C47 C58 1.519(5) yes . .
C48 C49 1.432(5) yes . .
C48 C52 1.436(5) yes . .
C49 C50 1.416(5) yes . .
C50 C51 1.418(5) yes . .
C51 C52 1.403(6) yes . .
C53 C54 1.375(9) yes . .
C53 C57 1.395(9) yes . .
C54 C55 1.359(8) yes . .
C55 C56 1.357(7) yes . .
C56 C57 1.389(8) yes . .
C59 C60 1.529(6) yes . .
C59 C61 1.544(5) yes . .
C59 C62 1.541(5) yes . .
C63 C64 1.543(5) yes . .
C63 C65 1.544(6) yes . .
C63 C66 1.540(5) yes . .
C67 C68 1.472(15) yes . .
C68 C69 1.282(19) yes . .
C68 C70 1.717(17) yes . .
C69 C70 1.16(2) yes . .
C69 C71 1.34(3) yes . .
C70 C71 1.68(3) yes . .
C71 C72 1.32(2) yes . .
C72 C73 1.384(19) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.960 no . .
C4 H8 0.960 no . .
C4 H9 0.960 no . .
C6 H10 0.960 no . .
C6 H11 0.960 no . .
C6 H12 0.960 no . .
C7 H13 0.960 no . .
C7 H14 0.960 no . .
C7 H15 0.960 no . .
C8 H16 0.960 no . .
C8 H17 0.960 no . .
C8 H18 0.960 no . .
C9 H19 0.970 no . .
C9 H20 0.970 no . .
C11 H21 0.930 no . .
C13 H22 0.930 no . .
C16 H23 0.930 no . .
C17 H24 0.930 no . .
C18 H25 0.930 no . .
C19 H26 0.930 no . .
C20 H27 0.930 no . .
C21 H28 0.930 no . .
C22 H29 0.930 no . .
C23 H30 0.930 no . .
C24 H31 0.930 no . .
C25 H32 0.970 no . .
C25 H33 0.970 no . .
C27 H34 0.960 no . .
C27 H35 0.960 no . .
C27 H36 0.960 no . .
C28 H37 0.960 no . .
C28 H38 0.960 no . .
C28 H39 0.960 no . .
C29 H40 0.960 no . .
C29 H41 0.960 no . .
C29 H42 0.960 no . .
C31 H43 0.960 no . .
C31 H44 0.960 no . .
C31 H45 0.960 no . .
C32 H46 0.960 no . .
C32 H47 0.960 no . .
C32 H48 0.960 no . .
C33 H49 0.960 no . .
C33 H50 0.960 no . .
C33 H51 0.960 no . .
C35 H52 0.960 no . .
C35 H53 0.960 no . .
C35 H54 0.960 no . .
C36 H55 0.960 no . .
C36 H56 0.960 no . .
C36 H57 0.960 no . .
C37 H58 0.960 no . .
C37 H59 0.960 no . .
C37 H60 0.960 no . .
C39 H61 0.960 no . .
C39 H62 0.960 no . .
C39 H63 0.960 no . .
C40 H64 0.960 no . .
C40 H65 0.960 no . .
C40 H66 0.960 no . .
C41 H67 0.960 no . .
C41 H68 0.960 no . .
C41 H69 0.960 no . .
C42 H70 0.970 no . .
C42 H71 0.970 no . .
C44 H72 0.930 no . .
C46 H73 0.930 no . .
C49 H74 0.930 no . .
C50 H75 0.930 no . .
C51 H76 0.930 no . .
C52 H77 0.930 no . .
C53 H78 0.930 no . .
C54 H79 0.930 no . .
C55 H80 0.930 no . .
C56 H81 0.930 no . .
C57 H82 0.930 no . .
C58 H83 0.970 no . .
C58 H84 0.970 no . .
C60 H85 0.960 no . .
C60 H86 0.960 no . .
C60 H87 0.960 no . .
C61 H88 0.960 no . .
C61 H89 0.960 no . .
C61 H90 0.960 no . .
C62 H91 0.960 no . .
C62 H92 0.960 no . .
C62 H93 0.960 no . .
C64 H94 0.960 no . .
C64 H95 0.960 no . .
C64 H96 0.960 no . .
C65 H97 0.960 no . .
C65 H98 0.960 no . .
C65 H99 0.960 no . .
C66 H100 0.960 no . .
C66 H101 0.960 no . .
C66 H102 0.960 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
P1 Mo1 P2 156.91(3) yes . . .
P1 Mo1 N1 78.69(7) yes . . .
P1 Mo1 N2 91.46(8) yes . . .
P1 Mo1 N4 89.58(8) yes . . .
P1 Mo1 N6 99.12(7) yes . . .
P2 Mo1 N1 78.23(7) yes . . .
P2 Mo1 N2 90.04(7) yes . . .
P2 Mo1 N4 89.48(7) yes . . .
P2 Mo1 N6 103.91(8) yes . . .
N1 Mo1 N2 92.43(10) yes . . .
N1 Mo1 N4 88.99(10) yes . . .
N1 Mo1 N6 176.47(10) yes . . .
N2 Mo1 N4 178.39(12) yes . . .
N2 Mo1 N6 90.39(10) yes . . .
N4 Mo1 N6 88.23(10) yes . . .
P3 Mo2 P4 157.52(3) yes . . .
P3 Mo2 N7 99.93(8) yes . . .
P3 Mo2 N8 78.84(7) yes . . .
P3 Mo2 N9 90.11(8) yes . . .
P3 Mo2 N11 91.48(8) yes . . .
P4 Mo2 N7 102.52(8) yes . . .
P4 Mo2 N8 78.71(7) yes . . .
P4 Mo2 N9 89.97(8) yes . . .
P4 Mo2 N11 88.83(8) yes . . .
N7 Mo2 N8 173.76(10) yes . . .
N7 Mo2 N9 92.58(11) yes . . .
N7 Mo2 N11 86.45(10) yes . . .
N8 Mo2 N9 93.53(10) yes . . .
N8 Mo2 N11 87.47(10) yes . . .
N9 Mo2 N11 178.26(12) yes . . .
C15 Fe1 C16 40.78(16) yes . . .
C15 Fe1 C17 68.93(14) yes . . .
C15 Fe1 C18 68.54(12) yes . . .
C15 Fe1 C19 41.11(12) yes . . .
C15 Fe1 C20 106.41(14) yes . . .
C15 Fe1 C21 122.36(14) yes . . .
C15 Fe1 C22 159.00(14) yes . . .
C15 Fe1 C23 158.19(17) yes . . .
C15 Fe1 C24 121.57(17) yes . . .
C16 Fe1 C17 41.37(13) yes . . .
C16 Fe1 C18 68.46(13) yes . . .
C16 Fe1 C19 68.83(14) yes . . .
C16 Fe1 C20 121.68(13) yes . . .
C16 Fe1 C21 107.32(15) yes . . .
C16 Fe1 C22 123.40(17) yes . . .
C16 Fe1 C23 160.21(18) yes . . .
C16 Fe1 C24 157.37(15) yes . . .
C17 Fe1 C18 40.08(16) yes . . .
C17 Fe1 C19 68.38(16) yes . . .
C17 Fe1 C20 158.77(15) yes . . .
C17 Fe1 C21 123.46(17) yes . . .
C17 Fe1 C22 108.35(17) yes . . .
C17 Fe1 C23 123.95(15) yes . . .
C17 Fe1 C24 159.70(13) yes . . .
C18 Fe1 C19 40.55(15) yes . . .
C18 Fe1 C20 159.29(17) yes . . .
C18 Fe1 C21 159.34(18) yes . . .
C18 Fe1 C22 123.64(15) yes . . .
C18 Fe1 C23 108.85(13) yes . . .
C18 Fe1 C24 123.82(15) yes . . .
C19 Fe1 C20 122.56(16) yes . . .
C19 Fe1 C21 158.70(15) yes . . .
C19 Fe1 C22 158.94(13) yes . . .
C19 Fe1 C23 122.75(15) yes . . .
C19 Fe1 C24 107.12(16) yes . . .
C20 Fe1 C21 40.31(18) yes . . .
C20 Fe1 C22 68.18(17) yes . . .
C20 Fe1 C23 67.95(14) yes . . .
C20 Fe1 C24 40.40(14) yes . . .
C21 Fe1 C22 40.54(16) yes . . .
C21 Fe1 C23 67.87(15) yes . . .
C21 Fe1 C24 67.92(16) yes . . .
C22 Fe1 C23 40.52(17) yes . . .
C22 Fe1 C24 68.32(18) yes . . .
C23 Fe1 C24 40.56(17) yes . . .
C48 Fe2 C49 40.94(14) yes . . .
C48 Fe2 C50 68.58(14) yes . . .
C48 Fe2 C51 68.50(13) yes . . .
C48 Fe2 C52 41.12(12) yes . . .
C48 Fe2 C53 106.93(19) yes . . .
C48 Fe2 C54 123.01(17) yes . . .
C48 Fe2 C55 159.08(17) yes . . .
C48 Fe2 C56 158.65(18) yes . . .
C48 Fe2 C57 121.73(19) yes . . .
C49 Fe2 C50 40.45(14) yes . . .
C49 Fe2 C51 68.06(12) yes . . .
C49 Fe2 C52 68.38(13) yes . . .
C49 Fe2 C53 121.20(19) yes . . .
C49 Fe2 C54 107.29(17) yes . . .
C49 Fe2 C55 123.96(16) yes . . .
C49 Fe2 C56 160.17(19) yes . . .
C49 Fe2 C57 157.0(3) yes . . .
C50 Fe2 C51 40.39(13) yes . . .
C50 Fe2 C52 67.87(14) yes . . .
C50 Fe2 C53 156.65(19) yes . . .
C50 Fe2 C54 122.19(19) yes . . .
C50 Fe2 C55 109.38(17) yes . . .
C50 Fe2 C56 125.81(18) yes . . .
C50 Fe2 C57 161.6(3) yes . . .
C51 Fe2 C52 40.06(15) yes . . .
C51 Fe2 C53 161.3(2) yes . . .
C51 Fe2 C54 158.0(2) yes . . .
C51 Fe2 C55 124.36(18) yes . . .
C51 Fe2 C56 110.95(15) yes . . .
C51 Fe2 C57 125.48(19) yes . . .
C52 Fe2 C53 124.7(2) yes . . .
C52 Fe2 C54 160.2(2) yes . . .
C52 Fe2 C55 159.08(18) yes . . .
C52 Fe2 C56 124.56(15) yes . . .
C52 Fe2 C57 108.82(16) yes . . .
C53 Fe2 C54 39.7(3) yes . . .
C53 Fe2 C55 66.2(3) yes . . .
C53 Fe2 C56 66.3(2) yes . . .
C53 Fe2 C57 40.2(3) yes . . .
C54 Fe2 C55 39.1(3) yes . . .
C54 Fe2 C56 65.73(18) yes . . .
C54 Fe2 C57 67.2(2) yes . . .
C55 Fe2 C56 38.97(19) yes . . .
C55 Fe2 C57 66.81(18) yes . . .
C56 Fe2 C57 39.9(3) yes . . .
Mo1 P1 C1 120.26(11) yes . . .
Mo1 P1 C5 122.73(11) yes . . .
Mo1 P1 C9 96.25(10) yes . . .
C1 P1 C5 107.64(13) yes . . .
C1 P1 C9 103.27(15) yes . . .
C5 P1 C9 101.74(15) yes . . .
Mo1 P2 C25 94.10(9) yes . . .
Mo1 P2 C26 122.39(10) yes . . .
Mo1 P2 C30 121.39(12) yes . . .
C25 P2 C26 103.40(15) yes . . .
C25 P2 C30 102.12(14) yes . . .
C26 P2 C30 107.89(16) yes . . .
Mo2 P3 C34 122.57(13) yes . . .
Mo2 P3 C38 120.85(11) yes . . .
Mo2 P3 C42 95.64(10) yes . . .
C34 P3 C38 106.95(16) yes . . .
C34 P3 C42 103.13(13) yes . . .
C38 P3 C42 103.02(16) yes . . .
Mo2 P4 C58 95.62(10) yes . . .
Mo2 P4 C59 120.50(10) yes . . .
Mo2 P4 C63 122.64(10) yes . . .
C58 P4 C59 102.63(15) yes . . .
C58 P4 C63 102.28(15) yes . . .
C59 P4 C63 107.94(15) yes . . .
Mo1 N1 C10 121.18(17) yes . . .
Mo1 N1 C14 121.3(3) yes . . .
C10 N1 C14 117.2(3) yes . . .
Mo1 N2 N3 178.3(3) yes . . .
Mo1 N4 N5 179.3(3) yes . . .
Mo1 N6 N7 176.9(3) yes . . .
Mo2 N7 N6 173.8(3) yes . . .
Mo2 N8 C43 122.36(19) yes . . .
Mo2 N8 C47 120.70(19) yes . . .
C43 N8 C47 116.6(3) yes . . .
Mo2 N9 N10 177.5(3) yes . . .
Mo2 N11 N12 179.6(3) yes . . .
P1 C1 C2 109.0(3) yes . . .
P1 C1 C3 115.5(3) yes . . .
P1 C1 C4 107.25(19) yes . . .
C2 C1 C3 109.0(3) yes . . .
C2 C1 C4 108.7(3) yes . . .
C3 C1 C4 107.1(3) yes . . .
P1 C5 C6 109.0(3) yes . . .
P1 C5 C7 114.7(3) yes . . .
P1 C5 C8 107.7(2) yes . . .
C6 C5 C7 110.0(3) yes . . .
C6 C5 C8 106.5(3) yes . . .
C7 C5 C8 108.6(3) yes . . .
P1 C9 C10 111.4(3) yes . . .
N1 C10 C9 117.6(3) yes . . .
N1 C10 C11 122.5(3) yes . . .
C9 C10 C11 119.8(3) yes . . .
C10 C11 C12 120.1(4) yes . . .
C11 C12 C13 117.1(3) yes . . .
C11 C12 C15 121.0(4) yes . . .
C13 C12 C15 121.9(3) yes . . .
C12 C13 C14 121.2(3) yes . . .
N1 C14 C13 121.7(3) yes . . .
N1 C14 C25 116.1(3) yes . . .
C13 C14 C25 122.0(3) yes . . .
Fe1 C15 C12 122.7(2) yes . . .
Fe1 C15 C16 68.86(19) yes . . .
Fe1 C15 C19 69.08(18) yes . . .
C12 C15 C16 126.8(3) yes . . .
C12 C15 C19 125.7(4) yes . . .
C16 C15 C19 107.2(3) yes . . .
Fe1 C16 C15 70.36(19) yes . . .
Fe1 C16 C17 69.79(18) yes . . .
C15 C16 C17 108.1(3) yes . . .
Fe1 C17 C16 68.83(19) yes . . .
Fe1 C17 C18 69.9(2) yes . . .
C16 C17 C18 107.6(4) yes . . .
Fe1 C18 C17 70.00(19) yes . . .
Fe1 C18 C19 69.67(18) yes . . .
C17 C18 C19 109.2(3) yes . . .
Fe1 C19 C15 69.80(19) yes . . .
Fe1 C19 C18 69.8(2) yes . . .
C15 C19 C18 107.8(4) yes . . .
Fe1 C20 C21 70.1(2) yes . . .
Fe1 C20 C24 69.9(2) yes . . .
C21 C20 C24 108.3(4) yes . . .
Fe1 C21 C20 69.6(3) yes . . .
Fe1 C21 C22 69.4(3) yes . . .
C20 C21 C22 108.1(4) yes . . .
Fe1 C22 C21 70.1(3) yes . . .
Fe1 C22 C23 69.7(3) yes . . .
C21 C22 C23 107.6(4) yes . . .
Fe1 C23 C22 69.8(3) yes . . .
Fe1 C23 C24 70.0(2) yes . . .
C22 C23 C24 108.5(4) yes . . .
Fe1 C24 C20 69.7(2) yes . . .
Fe1 C24 C23 69.4(3) yes . . .
C20 C24 C23 107.5(4) yes . . .
P2 C25 C14 110.26(19) yes . . .
P2 C26 C27 114.5(3) yes . . .
P2 C26 C28 110.6(3) yes . . .
P2 C26 C29 107.1(3) yes . . .
C27 C26 C28 110.1(3) yes . . .
C27 C26 C29 107.2(3) yes . . .
C28 C26 C29 107.0(3) yes . . .
P2 C30 C31 114.4(3) yes . . .
P2 C30 C32 109.5(2) yes . . .
P2 C30 C33 109.1(3) yes . . .
C31 C30 C32 108.6(3) yes . . .
C31 C30 C33 106.6(3) yes . . .
C32 C30 C33 108.4(3) yes . . .
P3 C34 C35 107.6(3) yes . . .
P3 C34 C36 110.1(2) yes . . .
P3 C34 C37 115.1(3) yes . . .
C35 C34 C36 106.5(3) yes . . .
C35 C34 C37 106.5(3) yes . . .
C36 C34 C37 110.6(3) yes . . .
P3 C38 C39 107.8(3) yes . . .
P3 C38 C40 116.5(3) yes . . .
P3 C38 C41 107.9(3) yes . . .
C39 C38 C40 109.0(3) yes . . .
C39 C38 C41 107.9(3) yes . . .
C40 C38 C41 107.5(4) yes . . .
P3 C42 C43 110.45(18) yes . . .
N8 C43 C42 116.0(3) yes . . .
N8 C43 C44 122.7(3) yes . . .
C42 C43 C44 121.3(3) yes . . .
C43 C44 C45 120.6(3) yes . . .
C44 C45 C46 116.5(3) yes . . .
C44 C45 C48 122.6(3) yes . . .
C46 C45 C48 120.9(3) yes . . .
C45 C46 C47 121.4(3) yes . . .
N8 C47 C46 122.2(3) yes . . .
N8 C47 C58 117.0(3) yes . . .
C46 C47 C58 120.8(3) yes . . .
Fe2 C48 C45 123.45(19) yes . . .
Fe2 C48 C49 69.5(2) yes . . .
Fe2 C48 C52 69.06(19) yes . . .
C45 C48 C49 126.3(3) yes . . .
C45 C48 C52 127.2(3) yes . . .
C49 C48 C52 106.4(3) yes . . .
Fe2 C49 C48 69.60(17) yes . . .
Fe2 C49 C50 69.86(17) yes . . .
C48 C49 C50 108.3(3) yes . . .
Fe2 C50 C49 69.68(17) yes . . .
Fe2 C50 C51 70.10(17) yes . . .
C49 C50 C51 108.3(4) yes . . .
Fe2 C51 C50 69.51(17) yes . . .
Fe2 C51 C52 69.27(18) yes . . .
C50 C51 C52 108.0(3) yes . . .
Fe2 C52 C48 69.82(19) yes . . .
Fe2 C52 C51 70.7(2) yes . . .
C48 C52 C51 109.0(3) yes . . .
Fe2 C53 C54 70.2(3) yes . . .
Fe2 C53 C57 70.2(3) yes . . .
C54 C53 C57 108.2(6) yes . . .
Fe2 C54 C53 70.1(3) yes . . .
Fe2 C54 C55 70.7(3) yes . . .
C53 C54 C55 108.3(5) yes . . .
Fe2 C55 C54 70.2(3) yes . . .
Fe2 C55 C56 70.7(3) yes . . .
C54 C55 C56 108.5(5) yes . . .
Fe2 C56 C55 70.4(3) yes . . .
Fe2 C56 C57 69.8(3) yes . . .
C55 C56 C57 109.1(5) yes . . .
Fe2 C57 C53 69.6(3) yes . . .
Fe2 C57 C56 70.2(3) yes . . .
C53 C57 C56 105.8(5) yes . . .
P4 C58 C47 112.5(2) yes . . .
P4 C59 C60 109.8(2) yes . . .
P4 C59 C61 115.3(3) yes . . .
P4 C59 C62 107.4(3) yes . . .
C60 C59 C61 108.1(3) yes . . .
C60 C59 C62 109.7(3) yes . . .
C61 C59 C62 106.3(3) yes . . .
P4 C63 C64 115.3(3) yes . . .
P4 C63 C65 109.3(2) yes . . .
P4 C63 C66 107.8(3) yes . . .
C64 C63 C65 109.7(3) yes . . .
C64 C63 C66 107.1(3) yes . . .
C65 C63 C66 107.3(3) yes . . .
C67 C68 C69 130.8(11) yes . . .
C67 C68 C70 102.8(9) yes . . .
C69 C68 C70 42.5(9) yes . . .
C68 C69 C70 89.2(14) yes . . .
C68 C69 C71 149.9(14) yes . . .
C70 C69 C71 84.4(14) yes . . .
C68 C70 C69 48.3(10) yes . . .
C68 C70 C71 96.2(11) yes . . .
C69 C70 C71 52.3(12) yes . . .
C69 C71 C70 43.3(10) yes . . .
C69 C71 C72 128.9(16) yes . . .
C70 C71 C72 85.7(13) yes . . .
C71 C72 C73 161.4(15) yes . . .
C1 C2 H1 110.515 no . . .
C1 C2 H2 109.076 no . . .
C1 C2 H3 108.908 no . . .
H1 C2 H2 109.441 no . . .
H1 C2 H3 109.440 no . . .
H2 C2 H3 109.443 no . . .
C1 C3 H4 109.148 no . . .
C1 C3 H5 109.604 no . . .
C1 C3 H6 109.745 no . . .
H4 C3 H5 109.448 no . . .
H4 C3 H6 109.439 no . . .
H5 C3 H6 109.442 no . . .
C1 C4 H7 110.060 no . . .
C1 C4 H8 108.936 no . . .
C1 C4 H9 109.505 no . . .
H7 C4 H8 109.441 no . . .
H7 C4 H9 109.440 no . . .
H8 C4 H9 109.443 no . . .
C5 C6 H10 109.010 no . . .
C5 C6 H11 109.487 no . . .
C5 C6 H12 110.002 no . . .
H10 C6 H11 109.447 no . . .
H10 C6 H12 109.443 no . . .
H11 C6 H12 109.436 no . . .
C5 C7 H13 109.726 no . . .
C5 C7 H14 109.555 no . . .
C5 C7 H15 109.211 no . . .
H13 C7 H14 109.447 no . . .
H13 C7 H15 109.440 no . . .
H14 C7 H15 109.449 no . . .
C5 C8 H16 108.972 no . . .
C5 C8 H17 110.136 no . . .
C5 C8 H18 109.384 no . . .
H16 C8 H17 109.443 no . . .
H16 C8 H18 109.448 no . . .
H17 C8 H18 109.441 no . . .
P1 C9 H19 118.126 no . . .
P1 C9 H20 117.638 no . . .
C10 C9 H19 100.993 no . . .
C10 C9 H20 100.177 no . . .
H19 C9 H20 105.881 no . . .
C10 C11 H21 120.108 no . . .
C12 C11 H21 119.829 no . . .
C12 C13 H22 118.984 no . . .
C14 C13 H22 119.844 no . . .
Fe1 C16 H23 124.846 no . . .
C15 C16 H23 124.857 no . . .
C17 C16 H23 127.017 no . . .
Fe1 C17 H24 126.639 no . . .
C16 C17 H24 126.473 no . . .
C18 C17 H24 125.947 no . . .
Fe1 C18 H25 127.447 no . . .
C17 C18 H25 124.933 no . . .
C19 C18 H25 125.823 no . . .
Fe1 C19 H26 124.853 no . . .
C15 C19 H26 126.208 no . . .
C18 C19 H26 125.937 no . . .
Fe1 C20 H27 124.459 no . . .
C21 C20 H27 126.256 no . . .
C24 C20 H27 125.386 no . . .
Fe1 C21 H28 126.812 no . . .
C20 C21 H28 124.886 no . . .
C22 C21 H28 127.004 no . . .
Fe1 C22 H29 125.620 no . . .
C21 C22 H29 125.806 no . . .
C23 C22 H29 126.643 no . . .
Fe1 C23 H30 126.439 no . . .
C22 C23 H30 126.400 no . . .
C24 C23 H30 125.120 no . . .
Fe1 C24 H31 126.882 no . . .
C20 C24 H31 126.188 no . . .
C23 C24 H31 126.290 no . . .
P2 C25 H32 119.191 no . . .
P2 C25 H33 119.106 no . . .
C14 C25 H32 99.610 no . . .
C14 C25 H33 100.268 no . . .
H32 C25 H33 105.124 no . . .
C26 C27 H34 108.256 no . . .
C26 C27 H35 110.296 no . . .
C26 C27 H36 109.943 no . . .
H34 C27 H35 109.439 no . . .
H34 C27 H36 109.442 no . . .
H35 C27 H36 109.444 no . . .
C26 C28 H37 109.988 no . . .
C26 C28 H38 108.947 no . . .
C26 C28 H39 109.561 no . . .
H37 C28 H38 109.440 no . . .
H37 C28 H39 109.439 no . . .
H38 C28 H39 109.452 no . . .
C26 C29 H40 109.408 no . . .
C26 C29 H41 109.968 no . . .
C26 C29 H42 109.120 no . . .
H40 C29 H41 109.439 no . . .
H40 C29 H42 109.445 no . . .
H41 C29 H42 109.447 no . . .
C30 C31 H43 109.326 no . . .
C30 C31 H44 109.140 no . . .
C30 C31 H45 110.037 no . . .
H43 C31 H44 109.435 no . . .
H43 C31 H45 109.444 no . . .
H44 C31 H45 109.444 no . . .
C30 C32 H46 108.295 no . . .
C30 C32 H47 111.207 no . . .
C30 C32 H48 108.986 no . . .
H46 C32 H47 109.440 no . . .
H46 C32 H48 109.442 no . . .
H47 C32 H48 109.443 no . . .
C30 C33 H49 110.642 no . . .
C30 C33 H50 108.364 no . . .
C30 C33 H51 109.479 no . . .
H49 C33 H50 109.444 no . . .
H49 C33 H51 109.448 no . . .
H50 C33 H51 109.442 no . . .
C34 C35 H52 109.577 no . . .
C34 C35 H53 108.665 no . . .
C34 C35 H54 110.246 no . . .
H52 C35 H53 109.445 no . . .
H52 C35 H54 109.442 no . . .
H53 C35 H54 109.448 no . . .
C34 C36 H55 109.386 no . . .
C34 C36 H56 109.514 no . . .
C34 C36 H57 109.594 no . . .
H55 C36 H56 109.445 no . . .
H55 C36 H57 109.444 no . . .
H56 C36 H57 109.444 no . . .
C34 C37 H58 109.050 no . . .
C34 C37 H59 108.924 no . . .
C34 C37 H60 110.525 no . . .
H58 C37 H59 109.447 no . . .
H58 C37 H60 109.435 no . . .
H59 C37 H60 109.441 no . . .
C38 C39 H61 111.110 no . . .
C38 C39 H62 108.459 no . . .
C38 C39 H63 108.911 no . . .
H61 C39 H62 109.445 no . . .
H61 C39 H63 109.447 no . . .
H62 C39 H63 109.442 no . . .
C38 C40 H64 110.616 no . . .
C38 C40 H65 108.253 no . . .
C38 C40 H66 109.627 no . . .
H64 C40 H65 109.439 no . . .
H64 C40 H66 109.441 no . . .
H65 C40 H66 109.442 no . . .
C38 C41 H67 109.062 no . . .
C38 C41 H68 110.672 no . . .
C38 C41 H69 108.756 no . . .
H67 C41 H68 109.446 no . . .
H67 C41 H69 109.441 no . . .
H68 C41 H69 109.444 no . . .
P3 C42 H70 119.068 no . . .
P3 C42 H71 119.356 no . . .
C43 C42 H70 100.071 no . . .
C43 C42 H71 99.527 no . . .
H70 C42 H71 105.022 no . . .
C43 C44 H72 119.957 no . . .
C45 C44 H72 119.391 no . . .
C45 C46 H73 119.412 no . . .
C47 C46 H73 119.192 no . . .
Fe2 C49 H74 126.314 no . . .
C48 C49 H74 125.831 no . . .
C50 C49 H74 125.865 no . . .
Fe2 C50 H75 125.114 no . . .
C49 C50 H75 125.798 no . . .
C51 C50 H75 125.908 no . . .
Fe2 C51 H76 127.265 no . . .
C50 C51 H76 126.302 no . . .
C52 C51 H76 125.677 no . . .
Fe2 C52 H77 125.929 no . . .
C48 C52 H77 125.263 no . . .
C51 C52 H77 125.729 no . . .
Fe2 C53 H78 124.070 no . . .
C54 C53 H78 125.041 no . . .
C57 C53 H78 126.698 no . . .
Fe2 C54 H79 126.079 no . . .
C53 C54 H79 126.217 no . . .
C55 C54 H79 125.489 no . . .
Fe2 C55 H80 124.639 no . . .
C54 C55 H80 126.068 no . . .
C56 C55 H80 125.411 no . . .
Fe2 C56 H81 124.949 no . . .
C55 C56 H81 126.606 no . . .
C57 C56 H81 124.262 no . . .
Fe2 C57 H82 126.107 no . . .
C53 C57 H82 125.781 no . . .
C56 C57 H82 128.365 no . . .
P4 C58 H83 117.805 no . . .
P4 C58 H84 117.947 no . . .
C47 C58 H83 99.798 no . . .
C47 C58 H84 100.152 no . . .
H83 C58 H84 105.829 no . . .
C59 C60 H85 109.507 no . . .
C59 C60 H86 109.325 no . . .
C59 C60 H87 109.672 no . . .
H85 C60 H86 109.440 no . . .
H85 C60 H87 109.441 no . . .
H86 C60 H87 109.441 no . . .
C59 C61 H88 110.252 no . . .
C59 C61 H89 107.312 no . . .
C59 C61 H90 110.915 no . . .
H88 C61 H89 109.444 no . . .
H88 C61 H90 109.437 no . . .
H89 C61 H90 109.444 no . . .
C59 C62 H91 109.087 no . . .
C59 C62 H92 109.068 no . . .
C59 C62 H93 110.337 no . . .
H91 C62 H92 109.441 no . . .
H91 C62 H93 109.443 no . . .
H92 C62 H93 109.447 no . . .
C63 C64 H94 111.119 no . . .
C63 C64 H95 107.541 no . . .
C63 C64 H96 109.831 no . . .
H94 C64 H95 109.440 no . . .
H94 C64 H96 109.434 no . . .
H95 C64 H96 109.443 no . . .
C63 C65 H97 109.960 no . . .
C63 C65 H98 110.015 no . . .
C63 C65 H99 108.516 no . . .
H97 C65 H98 109.439 no . . .
H97 C65 H99 109.444 no . . .
H98 C65 H99 109.449 no . . .
C63 C66 H100 108.372 no . . .
C63 C66 H101 110.799 no . . .
C63 C66 H102 109.316 no . . .
H100 C66 H101 109.448 no . . .
H100 C66 H102 109.436 no . . .
H101 C66 H102 109.446 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
P1 Mo1 P2 C25 32.46(9) no . . . .
P1 Mo1 P2 C26 141.16(7) no . . . .
P1 Mo1 P2 C30 -74.42(8) no . . . .
P2 Mo1 P1 C1 -81.14(9) no . . . .
P2 Mo1 P1 C5 136.49(7) no . . . .
P2 Mo1 P1 C9 28.21(9) no . . . .
P1 Mo1 N1 C10 -25.43(14) no . . . .
P1 Mo1 N1 C14 160.32(16) no . . . .
N1 Mo1 P1 C1 -79.79(8) no . . . .
N1 Mo1 P1 C5 137.84(8) no . . . .
N1 Mo1 P1 C9 29.56(7) no . . . .
N2 Mo1 P1 C1 12.40(8) no . . . .
N2 Mo1 P1 C5 -129.98(8) no . . . .
N2 Mo1 P1 C9 121.74(8) no . . . .
N4 Mo1 P1 C1 -168.84(8) no . . . .
N4 Mo1 P1 C5 48.79(8) no . . . .
N4 Mo1 P1 C9 -59.49(8) no . . . .
N6 Mo1 P1 C1 103.02(8) no . . . .
N6 Mo1 P1 C5 -39.35(8) no . . . .
N6 Mo1 P1 C9 -147.63(8) no . . . .
P2 Mo1 N1 C10 154.02(16) no . . . .
P2 Mo1 N1 C14 -20.22(14) no . . . .
N1 Mo1 P2 C25 31.11(7) no . . . .
N1 Mo1 P2 C26 139.81(8) no . . . .
N1 Mo1 P2 C30 -75.77(8) no . . . .
N2 Mo1 P2 C25 -61.36(9) no . . . .
N2 Mo1 P2 C26 47.34(9) no . . . .
N2 Mo1 P2 C30 -168.24(9) no . . . .
N4 Mo1 P2 C25 120.18(9) no . . . .
N4 Mo1 P2 C26 -131.12(9) no . . . .
N4 Mo1 P2 C30 13.30(9) no . . . .
N6 Mo1 P2 C25 -151.77(8) no . . . .
N6 Mo1 P2 C26 -43.07(9) no . . . .
N6 Mo1 P2 C30 101.34(9) no . . . .
N2 Mo1 N1 C10 -116.44(17) no . . . .
N2 Mo1 N1 C14 69.32(17) no . . . .
N4 Mo1 N1 C10 64.34(17) no . . . .
N4 Mo1 N1 C14 -109.90(17) no . . . .
P3 Mo2 P4 C58 -33.35(10) no . . . .
P3 Mo2 P4 C59 74.89(10) no . . . .
P3 Mo2 P4 C63 -141.81(7) no . . . .
P4 Mo2 P3 C34 -134.45(7) no . . . .
P4 Mo2 P3 C38 83.89(9) no . . . .
P4 Mo2 P3 C42 -24.94(10) no . . . .
N7 Mo2 P3 C34 48.39(8) no . . . .
N7 Mo2 P3 C38 -93.27(8) no . . . .
N7 Mo2 P3 C42 157.90(8) no . . . .
P3 Mo2 N8 C43 17.68(15) no . . . .
P3 Mo2 N8 C47 -155.79(17) no . . . .
N8 Mo2 P3 C34 -137.83(8) no . . . .
N8 Mo2 P3 C38 80.51(8) no . . . .
N8 Mo2 P3 C42 -28.32(7) no . . . .
N9 Mo2 P3 C34 -44.25(9) no . . . .
N9 Mo2 P3 C38 174.09(8) no . . . .
N9 Mo2 P3 C42 65.26(8) no . . . .
N11 Mo2 P3 C34 135.05(8) no . . . .
N11 Mo2 P3 C38 -6.61(9) no . . . .
N11 Mo2 P3 C42 -115.44(8) no . . . .
N7 Mo2 P4 C58 143.79(8) no . . . .
N7 Mo2 P4 C59 -107.97(8) no . . . .
N7 Mo2 P4 C63 35.32(9) no . . . .
P4 Mo2 N8 C43 -161.00(18) no . . . .
P4 Mo2 N8 C47 25.53(15) no . . . .
N8 Mo2 P4 C58 -29.97(7) no . . . .
N8 Mo2 P4 C59 78.27(8) no . . . .
N8 Mo2 P4 C63 -138.43(8) no . . . .
N9 Mo2 P4 C58 -123.58(8) no . . . .
N9 Mo2 P4 C59 -15.33(9) no . . . .
N9 Mo2 P4 C63 127.96(9) no . . . .
N11 Mo2 P4 C58 57.68(8) no . . . .
N11 Mo2 P4 C59 165.93(9) no . . . .
N11 Mo2 P4 C63 -50.78(10) no . . . .
N9 Mo2 N8 C43 -71.73(18) no . . . .
N9 Mo2 N8 C47 114.80(18) no . . . .
N11 Mo2 N8 C43 109.69(18) no . . . .
N11 Mo2 N8 C47 -63.78(18) no . . . .
C15 Fe1 C16 C15 0.00(12) no . . . .
C15 Fe1 C16 C17 118.9(3) no . . . .
C16 Fe1 C15 C12 121.0(3) no . . . .
C16 Fe1 C15 C16 0.00(13) no . . . .
C16 Fe1 C15 C19 -119.2(3) no . . . .
C15 Fe1 C17 C16 -37.80(14) no . . . .
C15 Fe1 C17 C18 81.31(16) no . . . .
C17 Fe1 C15 C12 159.4(3) no . . . .
C17 Fe1 C15 C16 38.32(13) no . . . .
C17 Fe1 C15 C19 -80.85(15) no . . . .
C15 Fe1 C18 C17 -82.37(15) no . . . .
C15 Fe1 C18 C19 38.21(13) no . . . .
C18 Fe1 C15 C12 -157.5(3) no . . . .
C18 Fe1 C15 C16 81.48(16) no . . . .
C18 Fe1 C15 C19 -37.70(15) no . . . .
C15 Fe1 C19 C15 0.00(15) no . . . .
C15 Fe1 C19 C18 -118.9(3) no . . . .
C19 Fe1 C15 C12 -119.8(4) no . . . .
C19 Fe1 C15 C16 119.2(3) no . . . .
C19 Fe1 C15 C19 0.00(15) no . . . .
C15 Fe1 C20 C21 121.01(15) no . . . .
C15 Fe1 C20 C24 -119.74(16) no . . . .
C20 Fe1 C15 C12 1.3(3) no . . . .
C20 Fe1 C15 C16 -119.78(15) no . . . .
C20 Fe1 C15 C19 121.05(15) no . . . .
C15 Fe1 C21 C20 -76.7(2) no . . . .
C15 Fe1 C21 C22 163.66(14) no . . . .
C21 Fe1 C15 C12 42.3(3) no . . . .
C21 Fe1 C15 C16 -78.76(19) no . . . .
C21 Fe1 C15 C19 162.06(16) no . . . .
C15 Fe1 C22 C21 -41.5(5) no . . . .
C15 Fe1 C22 C23 -160.0(4) no . . . .
C22 Fe1 C15 C12 73.0(6) no . . . .
C22 Fe1 C15 C16 -48.1(5) no . . . .
C22 Fe1 C15 C19 -167.3(4) no . . . .
C15 Fe1 C23 C22 160.7(3) no . . . .
C15 Fe1 C23 C24 41.2(4) no . . . .
C23 Fe1 C15 C12 -70.2(5) no . . . .
C23 Fe1 C15 C16 168.7(3) no . . . .
C23 Fe1 C15 C19 49.5(4) no . . . .
C15 Fe1 C24 C20 77.9(2) no . . . .
C15 Fe1 C24 C23 -163.32(12) no . . . .
C24 Fe1 C15 C12 -40.1(3) no . . . .
C24 Fe1 C15 C16 -161.12(13) no . . . .
C24 Fe1 C15 C19 79.71(17) no . . . .
C16 Fe1 C17 C16 0.00(18) no . . . .
C16 Fe1 C17 C18 119.1(3) no . . . .
C17 Fe1 C16 C15 -118.9(3) no . . . .
C17 Fe1 C16 C17 0.00(18) no . . . .
C16 Fe1 C18 C17 -38.38(15) no . . . .
C16 Fe1 C18 C19 82.20(16) no . . . .
C18 Fe1 C16 C15 -81.68(17) no . . . .
C18 Fe1 C16 C17 37.22(16) no . . . .
C16 Fe1 C19 C15 37.71(13) no . . . .
C16 Fe1 C19 C18 -81.20(15) no . . . .
C19 Fe1 C16 C15 -38.00(13) no . . . .
C19 Fe1 C16 C17 80.90(16) no . . . .
C16 Fe1 C20 C21 79.2(2) no . . . .
C16 Fe1 C20 C24 -161.52(16) no . . . .
C20 Fe1 C16 C15 78.1(2) no . . . .
C20 Fe1 C16 C17 -163.05(17) no . . . .
C16 Fe1 C21 C20 -118.87(16) no . . . .
C16 Fe1 C21 C22 121.51(16) no . . . .
C21 Fe1 C16 C15 119.79(17) no . . . .
C21 Fe1 C16 C17 -121.32(18) no . . . .
C16 Fe1 C22 C21 -77.1(2) no . . . .
C16 Fe1 C22 C23 164.42(13) no . . . .
C22 Fe1 C16 C15 161.37(14) no . . . .
C22 Fe1 C16 C17 -79.7(2) no . . . .
C16 Fe1 C24 C20 44.5(5) no . . . .
C16 Fe1 C24 C23 163.4(4) no . . . .
C24 Fe1 C16 C15 45.8(5) no . . . .
C24 Fe1 C16 C17 164.7(4) no . . . .
C17 Fe1 C18 C17 0.00(15) no . . . .
C17 Fe1 C18 C19 120.6(3) no . . . .
C18 Fe1 C17 C16 -119.1(3) no . . . .
C18 Fe1 C17 C18 0.00(15) no . . . .
C17 Fe1 C19 C15 82.30(15) no . . . .
C17 Fe1 C19 C18 -36.61(12) no . . . .
C19 Fe1 C17 C16 -82.09(16) no . . . .
C19 Fe1 C17 C18 37.02(13) no . . . .
C17 Fe1 C20 C21 47.1(5) no . . . .
C17 Fe1 C20 C24 166.3(4) no . . . .
C20 Fe1 C17 C16 43.2(5) no . . . .
C20 Fe1 C17 C18 162.3(4) no . . . .
C17 Fe1 C21 C20 -161.46(12) no . . . .
C17 Fe1 C21 C22 78.91(19) no . . . .
C21 Fe1 C17 C16 77.8(2) no . . . .
C21 Fe1 C17 C18 -163.05(15) no . . . .
C17 Fe1 C22 C21 -120.40(16) no . . . .
C17 Fe1 C22 C23 121.17(16) no . . . .
C22 Fe1 C17 C16 120.07(16) no . . . .
C22 Fe1 C17 C18 -120.83(16) no . . . .
C17 Fe1 C23 C22 -78.2(2) no . . . .
C17 Fe1 C23 C24 162.22(15) no . . . .
C23 Fe1 C17 C16 162.15(17) no . . . .
C23 Fe1 C17 C18 -78.7(3) no . . . .
C17 Fe1 C24 C20 -165.7(4) no . . . .
C17 Fe1 C24 C23 -46.9(6) no . . . .
C24 Fe1 C17 C16 -162.9(5) no . . . .
C24 Fe1 C17 C18 -43.8(6) no . . . .
C18 Fe1 C19 C15 118.9(3) no . . . .
C18 Fe1 C19 C18 0.00(14) no . . . .
C19 Fe1 C18 C17 -120.6(3) no . . . .
C19 Fe1 C18 C19 0.00(13) no . . . .
C18 Fe1 C20 C21 -166.4(3) no . . . .
C18 Fe1 C20 C24 -47.2(5) no . . . .
C20 Fe1 C18 C17 -161.9(4) no . . . .
C20 Fe1 C18 C19 -41.3(5) no . . . .
C18 Fe1 C21 C20 166.4(3) no . . . .
C18 Fe1 C21 C22 46.8(5) no . . . .
C21 Fe1 C18 C17 43.6(5) no . . . .
C21 Fe1 C18 C19 164.2(4) no . . . .
C18 Fe1 C22 C21 -162.02(15) no . . . .
C18 Fe1 C22 C23 79.6(3) no . . . .
C22 Fe1 C18 C17 78.25(19) no . . . .
C22 Fe1 C18 C19 -161.17(15) no . . . .
C18 Fe1 C23 C22 -120.10(17) no . . . .
C18 Fe1 C23 C24 120.37(17) no . . . .
C23 Fe1 C18 C17 120.72(17) no . . . .
C23 Fe1 C18 C19 -118.71(17) no . . . .
C18 Fe1 C24 C20 161.81(15) no . . . .
C18 Fe1 C24 C23 -79.4(3) no . . . .
C24 Fe1 C18 C17 163.19(16) no . . . .
C24 Fe1 C18 C19 -76.2(2) no . . . .
C19 Fe1 C20 C21 162.96(12) no . . . .
C19 Fe1 C20 C24 -77.80(19) no . . . .
C20 Fe1 C19 C15 -77.19(18) no . . . .
C20 Fe1 C19 C18 163.91(13) no . . . .
C19 Fe1 C21 C20 -42.8(5) no . . . .
C19 Fe1 C21 C22 -162.5(3) no . . . .
C21 Fe1 C19 C15 -45.7(5) no . . . .
C21 Fe1 C19 C18 -164.6(4) no . . . .
C19 Fe1 C22 C21 162.3(4) no . . . .
C19 Fe1 C22 C23 43.8(6) no . . . .
C22 Fe1 C19 C15 167.3(4) no . . . .
C22 Fe1 C19 C18 48.4(5) no . . . .
C19 Fe1 C23 C22 -162.79(13) no . . . .
C19 Fe1 C23 C24 77.68(19) no . . . .
C23 Fe1 C19 C15 -160.36(15) no . . . .
C23 Fe1 C19 C18 80.74(19) no . . . .
C19 Fe1 C24 C20 120.46(16) no . . . .
C19 Fe1 C24 C23 -120.71(15) no . . . .
C24 Fe1 C19 C15 -118.70(15) no . . . .
C24 Fe1 C19 C18 122.39(14) no . . . .
C20 Fe1 C21 C20 0.00(15) no . . . .
C20 Fe1 C21 C22 -119.6(3) no . . . .
C21 Fe1 C20 C21 0.00(16) no . . . .
C21 Fe1 C20 C24 119.2(3) no . . . .
C20 Fe1 C22 C21 37.28(16) no . . . .
C20 Fe1 C22 C23 -81.15(18) no . . . .
C22 Fe1 C20 C21 -37.49(15) no . . . .
C22 Fe1 C20 C24 81.76(18) no . . . .
C20 Fe1 C23 C22 81.75(18) no . . . .
C20 Fe1 C23 C24 -37.78(16) no . . . .
C23 Fe1 C20 C21 -81.33(19) no . . . .
C23 Fe1 C20 C24 37.92(18) no . . . .
C20 Fe1 C24 C20 0.00(19) no . . . .
C20 Fe1 C24 C23 118.8(4) no . . . .
C24 Fe1 C20 C21 -119.2(3) no . . . .
C24 Fe1 C20 C24 0.0(2) no . . . .
C21 Fe1 C22 C21 0.00(18) no . . . .
C21 Fe1 C22 C23 -118.4(3) no . . . .
C22 Fe1 C21 C20 119.6(3) no . . . .
C22 Fe1 C21 C22 0.00(19) no . . . .
C21 Fe1 C23 C22 38.10(17) no . . . .
C21 Fe1 C23 C24 -81.43(19) no . . . .
C23 Fe1 C21 C20 81.54(19) no . . . .
C23 Fe1 C21 C22 -38.08(17) no . . . .
C21 Fe1 C24 C20 -37.52(17) no . . . .
C21 Fe1 C24 C23 81.31(19) no . . . .
C24 Fe1 C21 C20 37.61(16) no . . . .
C24 Fe1 C21 C22 -82.01(18) no . . . .
C22 Fe1 C23 C22 0.00(18) no . . . .
C22 Fe1 C23 C24 -119.5(3) no . . . .
C23 Fe1 C22 C21 118.4(3) no . . . .
C23 Fe1 C22 C23 0.00(16) no . . . .
C22 Fe1 C24 C20 -81.36(19) no . . . .
C22 Fe1 C24 C23 37.47(15) no . . . .
C24 Fe1 C22 C21 80.93(18) no . . . .
C24 Fe1 C22 C23 -37.50(15) no . . . .
C23 Fe1 C24 C20 -118.8(3) no . . . .
C23 Fe1 C24 C23 0.00(17) no . . . .
C24 Fe1 C23 C22 119.5(3) no . . . .
C24 Fe1 C23 C24 0.00(17) no . . . .
C48 Fe2 C49 C48 0.00(12) no . . . .
C48 Fe2 C49 C50 119.6(2) no . . . .
C49 Fe2 C48 C45 120.7(3) no . . . .
C49 Fe2 C48 C49 0.00(13) no . . . .
C49 Fe2 C48 C52 -117.8(2) no . . . .
C48 Fe2 C50 C49 -37.75(13) no . . . .
C48 Fe2 C50 C51 81.58(16) no . . . .
C50 Fe2 C48 C45 158.0(3) no . . . .
C50 Fe2 C48 C49 37.32(12) no . . . .
C50 Fe2 C48 C52 -80.44(14) no . . . .
C48 Fe2 C51 C50 -81.80(15) no . . . .
C48 Fe2 C51 C52 37.84(13) no . . . .
C51 Fe2 C48 C45 -158.5(3) no . . . .
C51 Fe2 C48 C49 80.87(14) no . . . .
C51 Fe2 C48 C52 -36.89(13) no . . . .
C48 Fe2 C52 C48 0.00(13) no . . . .
C48 Fe2 C52 C51 -119.8(2) no . . . .
C52 Fe2 C48 C45 -121.6(3) no . . . .
C52 Fe2 C48 C49 117.8(2) no . . . .
C52 Fe2 C48 C52 0.00(14) no . . . .
C48 Fe2 C53 C54 121.7(2) no . . . .
C48 Fe2 C53 C57 -119.4(2) no . . . .
C53 Fe2 C48 C45 2.3(3) no . . . .
C53 Fe2 C48 C49 -118.4(2) no . . . .
C53 Fe2 C48 C52 123.9(2) no . . . .
C48 Fe2 C54 C53 -76.2(3) no . . . .
C48 Fe2 C54 C55 165.16(14) no . . . .
C54 Fe2 C48 C45 42.7(3) no . . . .
C54 Fe2 C48 C49 -78.0(3) no . . . .
C54 Fe2 C48 C52 164.2(2) no . . . .
C48 Fe2 C55 C54 -37.0(5) no . . . .
C48 Fe2 C55 C56 -156.0(3) no . . . .
C55 Fe2 C48 C45 69.6(5) no . . . .
C55 Fe2 C48 C49 -51.1(5) no . . . .
C55 Fe2 C48 C52 -168.8(4) no . . . .
C48 Fe2 C56 C55 156.5(3) no . . . .
C48 Fe2 C56 C57 36.4(5) no . . . .
C56 Fe2 C48 C45 -65.7(5) no . . . .
C56 Fe2 C48 C49 173.6(4) no . . . .
C56 Fe2 C48 C52 55.9(4) no . . . .
C48 Fe2 C57 C53 78.4(2) no . . . .
C48 Fe2 C57 C56 -165.30(13) no . . . .
C57 Fe2 C48 C45 -39.1(3) no . . . .
C57 Fe2 C48 C49 -159.8(2) no . . . .
C57 Fe2 C48 C52 82.4(3) no . . . .
C49 Fe2 C50 C49 0.00(15) no . . . .
C49 Fe2 C50 C51 119.3(3) no . . . .
C50 Fe2 C49 C48 -119.6(3) no . . . .
C50 Fe2 C49 C50 0.00(16) no . . . .
C49 Fe2 C51 C50 -37.58(15) no . . . .
C49 Fe2 C51 C52 82.06(16) no . . . .
C51 Fe2 C49 C48 -82.04(16) no . . . .
C51 Fe2 C49 C50 37.52(15) no . . . .
C49 Fe2 C52 C48 38.58(13) no . . . .
C49 Fe2 C52 C51 -81.19(15) no . . . .
C52 Fe2 C49 C48 -38.75(13) no . . . .
C52 Fe2 C49 C50 80.80(15) no . . . .
C49 Fe2 C53 C54 79.3(3) no . . . .
C49 Fe2 C53 C57 -161.79(17) no . . . .
C53 Fe2 C49 C48 79.7(3) no . . . .
C53 Fe2 C49 C50 -160.7(3) no . . . .
C49 Fe2 C54 C53 -118.33(19) no . . . .
C49 Fe2 C54 C55 122.99(19) no . . . .
C54 Fe2 C49 C48 120.8(2) no . . . .
C54 Fe2 C49 C50 -119.7(2) no . . . .
C49 Fe2 C55 C54 -74.9(2) no . . . .
C49 Fe2 C55 C56 166.11(14) no . . . .
C55 Fe2 C49 C48 160.43(18) no . . . .
C55 Fe2 C49 C50 -80.0(3) no . . . .
C49 Fe2 C57 C53 43.1(5) no . . . .
C49 Fe2 C57 C56 159.4(3) no . . . .
C57 Fe2 C49 C48 48.7(5) no . . . .
C57 Fe2 C49 C50 168.2(4) no . . . .
C50 Fe2 C51 C50 0.00(17) no . . . .
C50 Fe2 C51 C52 119.6(3) no . . . .
C51 Fe2 C50 C49 -119.3(3) no . . . .
C51 Fe2 C50 C51 0.00(17) no . . . .
C50 Fe2 C52 C48 82.33(14) no . . . .
C50 Fe2 C52 C51 -37.45(13) no . . . .
C52 Fe2 C50 C49 -82.18(16) no . . . .
C52 Fe2 C50 C51 37.15(14) no . . . .
C50 Fe2 C53 C54 46.6(7) no . . . .
C50 Fe2 C53 C57 165.5(4) no . . . .
C53 Fe2 C50 C49 45.4(6) no . . . .
C53 Fe2 C50 C51 164.7(5) no . . . .
C50 Fe2 C54 C53 -160.11(15) no . . . .
C50 Fe2 C54 C55 81.2(3) no . . . .
C54 Fe2 C50 C49 78.6(3) no . . . .
C54 Fe2 C50 C51 -162.0(2) no . . . .
C50 Fe2 C55 C54 -117.55(16) no . . . .
C50 Fe2 C55 C56 123.47(17) no . . . .
C55 Fe2 C50 C49 120.01(19) no . . . .
C55 Fe2 C50 C51 -120.66(19) no . . . .
C50 Fe2 C56 C55 -76.0(2) no . . . .
C50 Fe2 C56 C57 163.88(14) no . . . .
C56 Fe2 C50 C49 160.32(17) no . . . .
C56 Fe2 C50 C51 -80.3(3) no . . . .
C51 Fe2 C52 C48 119.8(3) no . . . .
C51 Fe2 C52 C51 0.00(14) no . . . .
C52 Fe2 C51 C50 -119.6(3) no . . . .
C52 Fe2 C51 C52 0.00(13) no . . . .
C51 Fe2 C54 C53 167.6(3) no . . . .
C51 Fe2 C54 C55 48.9(6) no . . . .
C54 Fe2 C51 C50 44.3(5) no . . . .
C54 Fe2 C51 C52 163.9(4) no . . . .
C51 Fe2 C55 C54 -160.03(14) no . . . .
C51 Fe2 C55 C56 81.0(3) no . . . .
C55 Fe2 C51 C50 79.4(2) no . . . .
C55 Fe2 C51 C52 -160.93(17) no . . . .
C51 Fe2 C56 C55 -119.18(17) no . . . .
C51 Fe2 C56 C57 120.72(16) no . . . .
C56 Fe2 C51 C50 121.1(2) no . . . .
C56 Fe2 C51 C52 -119.2(2) no . . . .
C51 Fe2 C57 C53 163.35(16) no . . . .
C51 Fe2 C57 C56 -80.4(3) no . . . .
C57 Fe2 C51 C50 163.8(3) no . . . .
C57 Fe2 C51 C52 -76.6(3) no . . . .
C52 Fe2 C53 C54 163.31(15) no . . . .
C52 Fe2 C53 C57 -77.8(3) no . . . .
C53 Fe2 C52 C48 -75.2(3) no . . . .
C53 Fe2 C52 C51 165.0(2) no . . . .
C52 Fe2 C55 C54 163.9(3) no . . . .
C52 Fe2 C55 C56 44.9(5) no . . . .
C55 Fe2 C52 C48 168.8(4) no . . . .
C55 Fe2 C52 C51 49.1(5) no . . . .
C52 Fe2 C56 C55 -162.18(14) no . . . .
C52 Fe2 C56 C57 77.7(2) no . . . .
C56 Fe2 C52 C48 -158.53(18) no . . . .
C56 Fe2 C52 C51 81.7(3) no . . . .
C52 Fe2 C57 C53 121.95(18) no . . . .
C52 Fe2 C57 C56 -121.77(18) no . . . .
C57 Fe2 C52 C48 -117.0(3) no . . . .
C57 Fe2 C52 C51 123.2(3) no . . . .
C53 Fe2 C54 C53 0.0(3) no . . . .
C53 Fe2 C54 C55 -118.7(4) no . . . .
C54 Fe2 C53 C54 0.0(3) no . . . .
C54 Fe2 C53 C57 118.9(5) no . . . .
C53 Fe2 C55 C54 37.8(2) no . . . .
C53 Fe2 C55 C56 -81.2(3) no . . . .
C55 Fe2 C53 C54 -37.2(2) no . . . .
C55 Fe2 C53 C57 81.7(3) no . . . .
C53 Fe2 C56 C55 80.9(3) no . . . .
C53 Fe2 C56 C57 -39.2(3) no . . . .
C56 Fe2 C53 C54 -80.0(3) no . . . .
C56 Fe2 C53 C57 38.9(3) no . . . .
C53 Fe2 C57 C53 0.0(3) no . . . .
C53 Fe2 C57 C56 116.3(4) no . . . .
C57 Fe2 C53 C54 -118.9(5) no . . . .
C57 Fe2 C53 C57 0.0(3) no . . . .
C54 Fe2 C55 C54 0.0(3) no . . . .
C54 Fe2 C55 C56 -119.0(4) no . . . .
C55 Fe2 C54 C53 118.7(4) no . . . .
C55 Fe2 C54 C55 0.00(19) no . . . .
C54 Fe2 C56 C55 37.3(2) no . . . .
C54 Fe2 C56 C57 -82.8(3) no . . . .
C56 Fe2 C54 C53 81.6(3) no . . . .
C56 Fe2 C54 C55 -37.1(2) no . . . .
C54 Fe2 C57 C53 -37.3(2) no . . . .
C54 Fe2 C57 C56 78.9(3) no . . . .
C57 Fe2 C54 C53 37.8(3) no . . . .
C57 Fe2 C54 C55 -80.8(3) no . . . .
C55 Fe2 C56 C55 0.0(3) no . . . .
C55 Fe2 C56 C57 -120.1(3) no . . . .
C56 Fe2 C55 C54 119.0(4) no . . . .
C56 Fe2 C55 C56 0.0(2) no . . . .
C55 Fe2 C57 C53 -80.0(3) no . . . .
C55 Fe2 C57 C56 36.3(2) no . . . .
C57 Fe2 C55 C54 81.8(3) no . . . .
C57 Fe2 C55 C56 -37.2(3) no . . . .
C56 Fe2 C57 C53 -116.3(4) no . . . .
C56 Fe2 C57 C56 0.00(18) no . . . .
C57 Fe2 C56 C55 120.1(4) no . . . .
C57 Fe2 C56 C57 0.0(3) no . . . .
Mo1 P1 C1 C2 -65.82(17) no . . . .
Mo1 P1 C1 C3 171.04(12) no . . . .
Mo1 P1 C1 C4 51.8(3) no . . . .
Mo1 P1 C5 C6 93.55(17) no . . . .
Mo1 P1 C5 C7 -142.58(13) no . . . .
Mo1 P1 C5 C8 -21.6(3) no . . . .
Mo1 P1 C9 C10 -37.28(18) no . . . .
C1 P1 C5 C6 -52.9(3) no . . . .
C1 P1 C5 C7 71.0(3) no . . . .
C1 P1 C5 C8 -167.97(19) no . . . .
C5 P1 C1 C2 81.6(2) no . . . .
C5 P1 C1 C3 -41.6(3) no . . . .
C5 P1 C1 C4 -160.86(19) no . . . .
C1 P1 C9 C10 85.9(2) no . . . .
C9 P1 C1 C2 -171.31(16) no . . . .
C9 P1 C1 C3 65.5(2) no . . . .
C9 P1 C1 C4 -53.7(3) no . . . .
C5 P1 C9 C10 -162.61(18) no . . . .
C9 P1 C5 C6 -161.04(18) no . . . .
C9 P1 C5 C7 -37.2(2) no . . . .
C9 P1 C5 C8 83.8(2) no . . . .
Mo1 P2 C25 C14 -45.02(16) no . . . .
Mo1 P2 C26 C27 -137.37(14) no . . . .
Mo1 P2 C26 C28 97.54(16) no . . . .
Mo1 P2 C26 C29 -18.7(2) no . . . .
Mo1 P2 C30 C31 168.00(14) no . . . .
Mo1 P2 C30 C32 -69.8(3) no . . . .
Mo1 P2 C30 C33 48.63(19) no . . . .
C25 P2 C26 C27 -33.6(2) no . . . .
C25 P2 C26 C28 -158.68(16) no . . . .
C25 P2 C26 C29 85.04(18) no . . . .
C26 P2 C25 C14 -169.71(16) no . . . .
C25 P2 C30 C31 65.5(3) no . . . .
C25 P2 C30 C32 -172.3(2) no . . . .
C25 P2 C30 C33 -53.9(2) no . . . .
C30 P2 C25 C14 78.32(19) no . . . .
C26 P2 C30 C31 -43.1(3) no . . . .
C26 P2 C30 C32 79.1(3) no . . . .
C26 P2 C30 C33 -162.46(16) no . . . .
C30 P2 C26 C27 74.1(2) no . . . .
C30 P2 C26 C28 -51.0(2) no . . . .
C30 P2 C26 C29 -167.28(15) no . . . .
Mo2 P3 C34 C35 21.9(2) no . . . .
Mo2 P3 C34 C36 -93.7(2) no . . . .
Mo2 P3 C34 C37 140.41(16) no . . . .
Mo2 P3 C38 C39 62.8(2) no . . . .
Mo2 P3 C38 C40 -174.43(14) no . . . .
Mo2 P3 C38 C41 -53.5(3) no . . . .
Mo2 P3 C42 C43 41.5(2) no . . . .
C34 P3 C38 C39 -84.1(2) no . . . .
C34 P3 C38 C40 38.7(3) no . . . .
C34 P3 C38 C41 159.64(17) no . . . .
C38 P3 C34 C35 168.06(16) no . . . .
C38 P3 C34 C36 52.4(3) no . . . .
C38 P3 C34 C37 -73.4(3) no . . . .
C34 P3 C42 C43 166.8(2) no . . . .
C42 P3 C34 C35 -83.70(19) no . . . .
C42 P3 C34 C36 160.7(2) no . . . .
C42 P3 C34 C37 34.8(3) no . . . .
C38 P3 C42 C43 -82.0(3) no . . . .
C42 P3 C38 C39 167.58(17) no . . . .
C42 P3 C38 C40 -69.6(3) no . . . .
C42 P3 C38 C41 51.3(2) no . . . .
Mo2 P4 C58 C47 38.08(17) no . . . .
Mo2 P4 C59 C60 68.6(2) no . . . .
Mo2 P4 C59 C61 -168.94(14) no . . . .
Mo2 P4 C59 C62 -50.7(3) no . . . .
Mo2 P4 C63 C64 143.32(16) no . . . .
Mo2 P4 C63 C65 -92.57(18) no . . . .
Mo2 P4 C63 C66 23.8(3) no . . . .
C58 P4 C59 C60 172.99(17) no . . . .
C58 P4 C59 C61 -64.6(3) no . . . .
C58 P4 C59 C62 53.7(2) no . . . .
C59 P4 C58 C47 -84.9(2) no . . . .
C58 P4 C63 C64 38.3(3) no . . . .
C58 P4 C63 C65 162.46(17) no . . . .
C58 P4 C63 C66 -81.2(2) no . . . .
C63 P4 C58 C47 163.25(18) no . . . .
C59 P4 C63 C64 -69.5(3) no . . . .
C59 P4 C63 C65 54.7(2) no . . . .
C59 P4 C63 C66 171.01(18) no . . . .
C63 P4 C59 C60 -79.5(2) no . . . .
C63 P4 C59 C61 43.0(3) no . . . .
C63 P4 C59 C62 161.24(17) no . . . .
Mo1 N1 C10 C9 6.7(4) no . . . .
Mo1 N1 C10 C11 -170.34(16) no . . . .
Mo1 N1 C14 C13 170.83(16) no . . . .
Mo1 N1 C14 C25 -5.1(3) no . . . .
C10 N1 C14 C13 -3.6(4) no . . . .
C10 N1 C14 C25 -179.5(2) no . . . .
C14 N1 C10 C9 -178.8(2) no . . . .
C14 N1 C10 C11 4.1(4) no . . . .
Mo2 N8 C43 C42 6.1(4) no . . . .
Mo2 N8 C43 C44 -172.08(17) no . . . .
Mo2 N8 C47 C46 172.83(17) no . . . .
Mo2 N8 C47 C58 -6.8(4) no . . . .
C43 N8 C47 C46 -1.0(4) no . . . .
C43 N8 C47 C58 179.4(3) no . . . .
C47 N8 C43 C42 179.8(3) no . . . .
C47 N8 C43 C44 1.6(4) no . . . .
P1 C9 C10 N1 24.7(3) no . . . .
P1 C9 C10 C11 -158.17(19) no . . . .
N1 C10 C11 C12 -1.0(5) no . . . .
C9 C10 C11 C12 -177.9(3) no . . . .
C10 C11 C12 C13 -2.8(4) no . . . .
C10 C11 C12 C15 173.9(3) no . . . .
C11 C12 C13 C14 3.3(4) no . . . .
C11 C12 C15 Fe1 -77.8(4) no . . . .
C11 C12 C15 C16 9.1(5) no . . . .
C11 C12 C15 C19 -164.3(3) no . . . .
C13 C12 C15 Fe1 98.8(4) no . . . .
C13 C12 C15 C16 -174.3(3) no . . . .
C13 C12 C15 C19 12.3(5) no . . . .
C15 C12 C13 C14 -173.4(3) no . . . .
C12 C13 C14 N1 -0.1(5) no . . . .
C12 C13 C14 C25 175.6(3) no . . . .
N1 C14 C25 P2 38.0(3) no . . . .
C13 C14 C25 P2 -137.9(3) no . . . .
Fe1 C15 C16 Fe1 0.000(12) no . . . .
Fe1 C15 C16 C17 -59.82(17) no . . . .
Fe1 C15 C19 Fe1 0.000(15) no . . . .
Fe1 C15 C19 C18 59.66(18) no . . . .
C12 C15 C16 Fe1 -115.8(3) no . . . .
C12 C15 C16 C17 -175.6(3) no . . . .
C12 C15 C19 Fe1 116.0(3) no . . . .
C12 C15 C19 C18 175.6(3) no . . . .
C16 C15 C19 Fe1 -58.5(3) no . . . .
C16 C15 C19 C18 1.2(4) no . . . .
C19 C15 C16 Fe1 58.6(2) no . . . .
C19 C15 C16 C17 -1.2(4) no . . . .
Fe1 C16 C17 Fe1 0.000(16) no . . . .
Fe1 C16 C17 C18 -59.40(18) no . . . .
C15 C16 C17 Fe1 60.2(3) no . . . .
C15 C16 C17 C18 0.8(4) no . . . .
Fe1 C17 C18 Fe1 0.000(12) no . . . .
Fe1 C17 C18 C19 -58.77(19) no . . . .
C16 C17 C18 Fe1 58.7(3) no . . . .
C16 C17 C18 C19 -0.0(4) no . . . .
Fe1 C18 C19 Fe1 0.000(16) no . . . .
Fe1 C18 C19 C15 -59.67(17) no . . . .
C17 C18 C19 Fe1 59.0(3) no . . . .
C17 C18 C19 C15 -0.7(4) no . . . .
Fe1 C20 C21 Fe1 0.0 no . . . .
Fe1 C20 C21 C22 58.9(2) no . . . .
Fe1 C20 C24 Fe1 0.000(15) no . . . .
Fe1 C20 C24 C23 -59.3(2) no . . . .
C21 C20 C24 Fe1 59.8(3) no . . . .
C21 C20 C24 C23 0.5(4) no . . . .
C24 C20 C21 Fe1 -59.7(3) no . . . .
C24 C20 C21 C22 -0.8(4) no . . . .
Fe1 C21 C22 Fe1 0.000(15) no . . . .
Fe1 C21 C22 C23 59.9(3) no . . . .
C20 C21 C22 Fe1 -59.0(3) no . . . .
C20 C21 C22 C23 0.9(4) no . . . .
Fe1 C22 C23 Fe1 0.000(13) no . . . .
Fe1 C22 C23 C24 59.6(2) no . . . .
C21 C22 C23 Fe1 -60.1(3) no . . . .
C21 C22 C23 C24 -0.6(4) no . . . .
Fe1 C23 C24 Fe1 0.000(13) no . . . .
Fe1 C23 C24 C20 59.5(2) no . . . .
C22 C23 C24 Fe1 -59.4(3) no . . . .
C22 C23 C24 C20 0.0(4) no . . . .
P3 C42 C43 N8 -35.5(4) no . . . .
P3 C42 C43 C44 142.7(2) no . . . .
N8 C43 C44 C45 -0.4(5) no . . . .
C42 C43 C44 C45 -178.4(3) no . . . .
C43 C44 C45 C46 -1.5(4) no . . . .
C43 C44 C45 C48 177.0(3) no . . . .
C44 C45 C46 C47 2.2(5) no . . . .
C44 C45 C48 Fe2 -105.3(3) no . . . .
C44 C45 C48 C49 -17.3(5) no . . . .
C44 C45 C48 C52 166.8(3) no . . . .
C46 C45 C48 Fe2 73.2(4) no . . . .
C46 C45 C48 C49 161.1(3) no . . . .
C46 C45 C48 C52 -14.7(5) no . . . .
C48 C45 C46 C47 -176.4(3) no . . . .
C45 C46 C47 N8 -0.9(5) no . . . .
C45 C46 C47 C58 178.7(3) no . . . .
N8 C47 C58 P4 -25.5(4) no . . . .
C46 C47 C58 P4 154.9(3) no . . . .
Fe2 C48 C49 Fe2 0.000(13) no . . . .
Fe2 C48 C49 C50 -59.34(17) no . . . .
Fe2 C48 C52 Fe2 0.000(16) no . . . .
Fe2 C48 C52 C51 60.03(18) no . . . .
C45 C48 C49 Fe2 -117.1(3) no . . . .
C45 C48 C49 C50 -176.4(3) no . . . .
C45 C48 C52 Fe2 116.8(3) no . . . .
C45 C48 C52 C51 176.8(3) no . . . .
C49 C48 C52 Fe2 -59.7(2) no . . . .
C49 C48 C52 C51 0.3(3) no . . . .
C52 C48 C49 Fe2 59.5(2) no . . . .
C52 C48 C49 C50 0.1(3) no . . . .
Fe2 C49 C50 Fe2 0.000(17) no . . . .
Fe2 C49 C50 C51 -59.69(17) no . . . .
C48 C49 C50 Fe2 59.2(2) no . . . .
C48 C49 C50 C51 -0.5(3) no . . . .
Fe2 C50 C51 Fe2 0.000(18) no . . . .
Fe2 C50 C51 C52 -58.74(17) no . . . .
C49 C50 C51 Fe2 59.4(2) no . . . .
C49 C50 C51 C52 0.7(4) no . . . .
Fe2 C51 C52 Fe2 0.000(15) no . . . .
Fe2 C51 C52 C48 -59.50(17) no . . . .
C50 C51 C52 Fe2 58.9(2) no . . . .
C50 C51 C52 C48 -0.6(4) no . . . .
Fe2 C53 C54 Fe2 0.000(14) no . . . .
Fe2 C53 C54 C55 60.7(3) no . . . .
Fe2 C53 C57 Fe2 0.000(18) no . . . .
Fe2 C53 C57 C56 -61.3(2) no . . . .
C54 C53 C57 Fe2 60.1(3) no . . . .
C54 C53 C57 C56 -1.1(5) no . . . .
C57 C53 C54 Fe2 -60.1(3) no . . . .
C57 C53 C54 C55 0.6(5) no . . . .
Fe2 C54 C55 Fe2 0.000(15) no . . . .
Fe2 C54 C55 C56 60.5(3) no . . . .
C53 C54 C55 Fe2 -60.3(3) no . . . .
C53 C54 C55 C56 0.2(5) no . . . .
Fe2 C55 C56 Fe2 0.000(15) no . . . .
Fe2 C55 C56 C57 59.3(3) no . . . .
C54 C55 C56 Fe2 -60.2(3) no . . . .
C54 C55 C56 C57 -0.9(4) no . . . .
Fe2 C56 C57 Fe2 0.000(14) no . . . .
Fe2 C56 C57 C53 60.9(2) no . . . .
C55 C56 C57 Fe2 -59.6(3) no . . . .
C55 C56 C57 C53 1.3(4) no . . . .
C67 C68 C69 C70 -59.4(14) no . . . .
C67 C68 C69 C71 -137(3) no . . . .
C67 C68 C70 C69 138.0(10) no . . . .
C67 C68 C70 C71 161.1(7) no . . . .
C69 C68 C70 C69 0.0(10) no . . . .
C69 C68 C70 C71 23.0(11) no . . . .
C70 C68 C69 C70 0.0(9) no . . . .
C70 C68 C69 C71 -77(3) no . . . .
C68 C69 C70 C68 0.0(5) no . . . .
C68 C69 C70 C71 -150.6(13) no . . . .
C68 C69 C71 C70 79(3) no . . . .
C68 C69 C71 C72 82(3) no . . . .
C70 C69 C71 C70 0.0(8) no . . . .
C70 C69 C71 C72 3.0(18) no . . . .
C71 C69 C70 C68 150.6(13) no . . . .
C71 C69 C70 C71 0.0(6) no . . . .
C68 C70 C71 C69 -21.7(6) no . . . .
C68 C70 C71 C72 160.7(9) no . . . .
C69 C70 C71 C69 0.0(9) no . . . .
C69 C70 C71 C72 -177.7(14) 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
N1 C4 3.357(4) no . .
N1 C12 2.819(4) no . .
N1 C33 3.361(4) no . .
N2 C1 3.500(5) no . .
N2 C2 3.344(5) no . .
N2 C4 3.351(5) no . .
N2 C14 3.560(4) no . .
N2 C25 3.298(4) no . .
N2 C29 3.103(5) no . .
N3 C2 3.331(5) no . .
N3 C4 3.475(6) no . .
N3 C29 3.271(5) no . .
N4 C8 3.088(4) no . .
N4 C9 3.264(5) no . .
N4 C10 3.390(4) no . .
N4 C30 3.525(4) no . .
N4 C32 3.455(5) no . .
N4 C33 3.360(4) no . .
N5 C8 3.230(4) no . .
N5 C32 3.432(5) no . .
N5 C33 3.452(4) no . .
N5 C65 3.537(5) no . .
N6 N11 3.573(4) no . .
N8 C41 3.421(5) no . .
N8 C45 2.832(5) no . .
N8 C62 3.350(5) no . .
N9 C35 3.034(5) no . .
N9 C42 3.378(5) no . .
N9 C59 3.493(4) no . .
N9 C60 3.378(5) no . .
N9 C62 3.372(4) no . .
N10 C35 3.160(5) no . .
N10 C60 3.310(5) no . .
N10 C62 3.492(5) no . .
N11 C38 3.521(5) no . .
N11 C39 3.357(5) no . .
N11 C41 3.337(5) no . .
N11 C47 3.343(4) no . .
N11 C58 3.212(4) no . .
N11 C66 3.104(5) no . .
N12 C28 3.588(5) no . .
N12 C39 3.407(5) no . .
N12 C41 3.451(5) no . .
N12 C66 3.223(6) no . .
C1 C6 3.339(5) no . .
C2 C6 3.294(5) no . .
C3 C5 3.371(5) no . .
C3 C6 3.568(5) no . .
C3 C7 3.304(5) no . .
C3 C9 3.479(5) no . .
C4 C9 3.173(5) no . .
C4 C10 3.201(5) no . .
C7 C9 3.116(4) no . .
C8 C9 3.523(5) no . .
C10 C13 2.726(4) no . .
C11 C14 2.729(5) no . .
C11 C16 3.062(5) no . .
C12 C20 3.505(5) no . .
C13 C19 3.055(5) no . .
C13 C33 3.445(5) no . .
C14 C30 3.485(5) no . .
C14 C33 3.050(5) no . .
C25 C27 3.143(6) no . .
C25 C29 3.566(6) no . .
C25 C31 3.428(5) no . .
C25 C33 3.185(5) no . .
C26 C31 3.363(5) no . .
C27 C31 3.345(6) no . .
C28 C30 3.355(6) no . .
C28 C31 3.565(6) no . .
C28 C32 3.297(6) no . .
C34 C40 3.338(7) no . .
C35 C42 3.556(5) no . .
C36 C38 3.338(6) no . .
C36 C39 3.326(5) no . .
C36 C40 3.512(7) no . .
C37 C40 3.335(6) no . .
C37 C42 3.160(5) no . .
C38 C43 3.563(5) no . .
C40 C42 3.531(6) no . .
C41 C42 3.146(5) no . .
C41 C43 3.097(5) no . .
C41 C44 3.572(4) no . .
C43 C46 2.719(4) no . .
C44 C47 2.731(5) no . .
C44 C49 3.090(5) no . .
C45 C53 3.523(6) no . .
C46 C52 3.072(5) no . .
C47 C62 3.175(5) no . .
C58 C61 3.444(6) no . .
C58 C62 3.155(5) no . .
C58 C64 3.149(5) no . .
C58 C66 3.488(5) no . .
C59 C65 3.361(5) no . .
C60 C65 3.294(5) no . .
C61 C63 3.382(5) no . .
C61 C64 3.301(5) no . .
C68 C72 3.465(19) no . .
C69 C73 3.536(17) no . .
C70 C73 2.816(19) no . .
N3 C13 3.471(4) no . 2_566
N5 C61 3.482(6) no . 2_656
N10 C44 3.459(4) no . 2_657
N10 C49 3.546(5) no . 2_657
N12 C31 3.405(6) no . 2_666
C13 N3 3.471(4) no . 2_566
C24 C55 3.518(6) no . 2_666
C31 N12 3.405(6) no . 2_666
C35 C48 3.514(5) no . 2_657
C35 C49 3.593(5) no . 2_657
C44 N10 3.459(4) no . 2_657
C48 C35 3.514(5) no . 2_657
C49 N10 3.546(5) no . 2_657
C49 C35 3.593(5) no . 2_657
C55 C24 3.518(6) no . 2_666
C61 N5 3.482(6) no . 2_656
Mo1 H8 3.3835 no . .
Mo1 H17 3.3080 no . .
Mo1 H19 3.5367 no . .
Mo1 H32 3.4301 no . .
Mo1 H41 3.3074 no . .
Mo1 H50 3.4748 no . .
Mo2 H53 3.3200 no . .
Mo2 H68 3.4505 no . .
Mo2 H71 3.4947 no . .
Mo2 H84 3.5155 no . .
Mo2 H93 3.4509 no . .
Mo2 H102 3.2384 no . .
P1 H1 3.0012 no . .
P1 H2 2.8630 no . .
P1 H4 3.0900 no . .
P1 H5 3.0463 no . .
P1 H8 2.8514 no . .
P1 H9 2.9294 no . .
P1 H10 2.8989 no . .
P1 H11 2.9679 no . .
P1 H14 3.0261 no . .
P1 H15 3.0248 no . .
P1 H16 2.9258 no . .
P1 H17 2.8647 no . .
P2 H35 3.0720 no . .
P2 H36 3.0524 no . .
P2 H37 2.9403 no . .
P2 H38 2.9793 no . .
P2 H40 2.9176 no . .
P2 H41 2.8495 no . .
P2 H43 3.0390 no . .
P2 H44 3.0375 no . .
P2 H46 2.9632 no . .
P2 H48 2.8976 no . .
P2 H50 2.8861 no . .
P2 H51 2.9574 no . .
P3 H53 2.8541 no . .
P3 H54 2.9247 no . .
P3 H56 3.0006 no . .
P3 H57 2.9320 no . .
P3 H58 3.0837 no . .
P3 H59 3.0148 no . .
P3 H61 2.9198 no . .
P3 H62 2.9247 no . .
P3 H65 3.0501 no . .
P3 H66 3.0845 no . .
P3 H67 2.9477 no . .
P3 H68 2.8668 no . .
P4 H85 2.9287 no . .
P4 H86 2.9498 no . .
P4 H88 3.0965 no . .
P4 H89 3.0140 no . .
P4 H92 2.8993 no . .
P4 H93 2.9060 no . .
P4 H95 2.9979 no . .
P4 H96 3.0833 no . .
P4 H98 2.9724 no . .
P4 H99 2.8816 no . .
P4 H100 2.9608 no . .
P4 H102 2.8078 no . .
N1 H8 2.8653 no . .
N1 H9 3.1036 no . .
N1 H19 2.8707 no . .
N1 H20 3.1142 no . .
N1 H21 3.2286 no . .
N1 H22 3.2454 no . .
N1 H32 2.7512 no . .
N1 H33 3.1587 no . .
N1 H50 2.8959 no . .
N1 H51 3.0807 no . .
N2 H2 2.5200 no . .
N2 H8 2.5285 no . .
N2 H32 2.9146 no . .
N2 H40 2.6270 no . .
N2 H41 2.7780 no . .
N2 H57 3.4475 no . .
N3 H2 2.4571 no . .
N3 H8 2.6421 no . .
N3 H32 3.2117 no . .
N3 H40 2.5843 no . .
N3 H41 3.1023 no . .
N3 H57 3.1581 no . .
N4 H16 2.6432 no . .
N4 H17 2.7394 no . .
N4 H19 2.9728 no . .
N4 H46 2.6653 no . .
N4 H50 2.5265 no . .
N4 H99 3.3100 no . .
N5 H16 2.5716 no . .
N5 H17 3.0285 no . .
N5 H19 3.2186 no . .
N5 H46 2.5337 no . .
N5 H50 2.5870 no . .
N5 H97 3.2648 no . .
N5 H99 2.9170 no . .
N6 H10 3.4439 no . .
N6 H17 2.7597 no . .
N6 H41 2.9392 no . .
N6 H53 3.4669 no . .
N6 H102 3.0549 no . .
N7 H10 3.5041 no . .
N7 H17 3.0074 no . .
N7 H41 3.3649 no . .
N7 H53 3.0032 no . .
N7 H57 3.5304 no . .
N7 H99 3.5617 no . .
N7 H102 2.7797 no . .
N8 H67 3.2295 no . .
N8 H68 2.8946 no . .
N8 H70 3.1455 no . .
N8 H71 2.7690 no . .
N8 H72 3.2426 no . .
N8 H73 3.2333 no . .
N8 H83 3.1311 no . .
N8 H84 2.8647 no . .
N8 H92 3.0429 no . .
N8 H93 2.9156 no . .
N9 H10 3.4965 no . .
N9 H53 2.6603 no . .
N9 H54 2.6053 no . .
N9 H71 3.0588 no . .
N9 H85 2.5746 no . .
N9 H93 2.5764 no . .
N10 H10 3.2964 no . .
N10 H53 2.9222 no . .
N10 H54 2.5355 no . .
N10 H71 3.3944 no . .
N10 H85 2.4121 no . .
N10 H93 2.6657 no . .
N11 H37 3.3576 no . .
N11 H61 2.5544 no . .
N11 H68 2.5176 no . .
N11 H84 2.8969 no . .
N11 H100 2.7554 no . .
N11 H102 2.6498 no . .
N12 H37 2.8127 no . .
N12 H39 3.5186 no . .
N12 H61 2.5355 no . .
N12 H68 2.6082 no . .
N12 H84 3.1152 no . .
N12 H100 2.6441 no . .
N12 H102 2.9281 no . .
C1 H10 3.5131 no . .
C1 H11 2.8969 no . .
C1 H14 3.2429 no . .
C1 H20 2.9869 no . .
C2 H4 3.3305 no . .
C2 H5 2.7314 no . .
C2 H6 2.6397 no . .
C2 H7 2.6697 no . .
C2 H8 2.6841 no . .
C2 H9 3.3326 no . .
C2 H10 3.1740 no . .
C2 H11 2.7485 no . .
C3 H1 2.6906 no . .
C3 H2 3.3340 no . .
C3 H3 2.6756 no . .
C3 H7 2.6550 no . .
C3 H8 3.3162 no . .
C3 H9 2.6552 no . .
C3 H11 2.9019 no . .
C3 H14 2.5563 no . .
C3 H20 3.1189 no . .
C4 H1 3.3408 no . .
C4 H2 2.6957 no . .
C4 H3 2.6359 no . .
C4 H4 2.6164 no . .
C4 H5 3.3202 no . .
C4 H6 2.6818 no . .
C4 H20 3.1037 no . .
C5 H1 3.3435 no . .
C5 H4 3.5768 no . .
C5 H5 2.9237 no . .
C5 H19 3.0511 no . .
C5 H20 3.3262 no . .
C6 H1 2.6036 no . .
C6 H5 2.9138 no . .
C6 H13 2.6653 no . .
C6 H14 2.7147 no . .
C6 H15 3.3395 no . .
C6 H16 3.3061 no . .
C6 H17 2.6490 no . .
C6 H18 2.6223 no . .
C6 H53 3.5748 no . .
C7 H4 3.2202 no . .
C7 H5 2.7476 no . .
C7 H10 3.3317 no . .
C7 H11 2.7168 no . .
C7 H12 2.6829 no . .
C7 H16 2.6452 no . .
C7 H17 3.3097 no . .
C7 H18 2.6443 no . .
C7 H19 3.1105 no . .
C7 H20 3.1308 no . .
C8 H10 2.6278 no . .
C8 H11 3.3060 no . .
C8 H12 2.6440 no . .
C8 H13 2.6468 no . .
C8 H14 3.3083 no . .
C8 H15 2.6458 no . .
C8 H19 3.2835 no . .
C8 H99 3.4051 no . .
C9 H4 3.0913 no . .
C9 H8 3.3667 no . .
C9 H9 2.7160 no . .
C9 H14 3.2620 no . .
C9 H15 2.6853 no . .
C9 H16 3.1459 no . .
C9 H21 2.6678 no . .
C10 H8 3.0956 no . .
C10 H9 2.6274 no . .
C10 H50 3.3972 no . .
C11 H9 3.1350 no . .
C11 H19 2.7507 no . .
C11 H20 2.4794 no . .
C11 H22 3.2132 no . .
C11 H23 2.8974 no . .
C11 H27 3.2934 no . .
C12 H23 2.8740 no . .
C12 H26 2.8867 no . .
C12 H27 3.1875 no . .
C12 H51 3.3093 no . .
C13 H21 3.2143 no . .
C13 H26 2.9108 no . .
C13 H32 2.8785 no . .
C13 H33 2.4314 no . .
C13 H50 3.5308 no . .
C13 H51 2.5958 no . .
C14 H8 3.4977 no . .
C14 H50 2.9926 no . .
C14 H51 2.4494 no . .
C15 H21 2.6691 no . .
C15 H22 2.6472 no . .
C15 H24 3.2175 no . .
C15 H25 3.2054 no . .
C15 H27 3.3734 no . .
C16 H21 2.7539 no . .
C16 H25 3.1903 no . .
C16 H26 3.2025 no . .
C16 H28 3.4297 no . .
C17 H26 3.1918 no . .
C17 H29 3.4388 no . .
C18 H23 3.1935 no . .
C18 H30 3.4635 no . .
C19 H22 2.7497 no . .
C19 H23 3.1993 no . .
C19 H24 3.1937 no . .
C19 H31 3.4290 no . .
C20 H29 3.1872 no . .
C20 H30 3.1785 no . .
C21 H23 3.3929 no . .
C21 H30 3.1846 no . .
C21 H31 3.1881 no . .
C22 H24 3.4560 no . .
C22 H27 3.1893 no . .
C22 H31 3.1948 no . .
C23 H25 3.4806 no . .
C23 H27 3.1796 no . .
C23 H28 3.1862 no . .
C24 H26 3.3956 no . .
C24 H28 3.1836 no . .
C24 H29 3.1964 no . .
C25 H22 2.6853 no . .
C25 H35 3.2806 no . .
C25 H36 2.7318 no . .
C25 H40 3.1981 no . .
C25 H43 3.0055 no . .
C25 H50 3.3940 no . .
C25 H51 2.7279 no . .
C26 H32 3.1750 no . .
C26 H33 3.3248 no . .
C26 H43 3.5312 no . .
C26 H44 2.9302 no . .
C26 H48 3.2305 no . .
C27 H32 3.2415 no . .
C27 H33 3.0974 no . .
C27 H37 3.3545 no . .
C27 H38 2.7262 no . .
C27 H39 2.6688 no . .
C27 H40 2.6315 no . .
C27 H41 3.3182 no . .
C27 H42 2.6444 no . .
C27 H43 3.2075 no . .
C27 H44 2.8204 no . .
C28 H34 2.6558 no . .
C28 H35 2.7445 no . .
C28 H36 3.3514 no . .
C28 H40 3.3006 no . .
C28 H41 2.6598 no . .
C28 H42 2.6045 no . .
C28 H44 2.9033 no . .
C28 H48 2.5279 no . .
C29 H32 3.3999 no . .
C29 H34 2.6325 no . .
C29 H35 3.3175 no . .
C29 H36 2.6454 no . .
C29 H37 2.6351 no . .
C29 H38 3.2972 no . .
C29 H39 2.6390 no . .
C29 H61 3.2703 no . .
C29 H62 3.4650 no . .
C30 H33 3.0198 no . .
C30 H35 3.3332 no . .
C30 H37 3.5327 no . .
C30 H38 2.9145 no . .
C31 H33 3.0952 no . .
C31 H35 2.6312 no . .
C31 H38 2.8956 no . .
C31 H46 3.3254 no . .
C31 H47 2.6363 no . .
C31 H48 2.7566 no . .
C31 H49 2.6498 no . .
C31 H50 3.3026 no . .
C31 H51 2.6457 no . .
C32 H37 3.1716 no . .
C32 H38 2.7593 no . .
C32 H43 3.3397 no . .
C32 H44 2.6958 no . .
C32 H45 2.6681 no . .
C32 H49 2.6707 no . .
C32 H50 2.6825 no . .
C32 H51 3.3386 no . .
C32 H101 3.0677 no . .
C33 H27 3.1400 no . .
C33 H33 3.2049 no . .
C33 H43 2.6428 no . .
C33 H44 3.3082 no . .
C33 H45 2.6386 no . .
C33 H46 2.6243 no . .
C33 H47 2.7405 no . .
C33 H48 3.3315 no . .
C34 H62 3.2928 no . .
C34 H65 2.9021 no . .
C34 H66 3.4979 no . .
C34 H70 3.3485 no . .
C34 H71 3.1553 no . .
C35 H10 3.4072 no . .
C35 H55 2.6292 no . .
C35 H56 3.3041 no . .
C35 H57 2.6397 no . .
C35 H58 2.5826 no . .
C35 H59 3.2909 no . .
C35 H60 2.6800 no . .
C35 H71 3.3715 no . .
C36 H52 2.6193 no . .
C36 H53 2.6250 no . .
C36 H54 3.3133 no . .
C36 H58 3.3568 no . .
C36 H59 2.7882 no . .
C36 H60 2.6639 no . .
C36 H62 2.5875 no . .
C36 H65 2.8250 no . .
C37 H52 2.6202 no . .
C37 H53 3.2929 no . .
C37 H54 2.6407 no . .
C37 H55 2.6904 no . .
C37 H56 2.7512 no . .
C37 H57 3.3632 no . .
C37 H65 2.8390 no . .
C37 H66 3.1661 no . .
C37 H70 3.1492 no . .
C37 H71 3.2290 no . .
C38 H56 2.9120 no . .
C38 H57 3.5147 no . .
C38 H59 3.2523 no . .
C38 H70 3.0228 no . .
C39 H41 3.2947 no . .
C39 H42 3.2985 no . .
C39 H56 2.8165 no . .
C39 H57 3.1791 no . .
C39 H64 2.6853 no . .
C39 H65 2.7072 no . .
C39 H66 3.3602 no . .
C39 H67 3.3443 no . .
C39 H68 2.7082 no . .
C39 H69 2.6535 no . .
C40 H56 2.8405 no . .
C40 H59 2.5826 no . .
C40 H61 3.3650 no . .
C40 H62 2.7247 no . .
C40 H63 2.6534 no . .
C40 H67 2.6491 no . .
C40 H68 3.3289 no . .
C40 H69 2.6372 no . .
C40 H70 3.2174 no . .
C41 H61 2.6935 no . .
C41 H62 3.3356 no . .
C41 H63 2.6911 no . .
C41 H64 2.6706 no . .
C41 H65 3.3121 no . .
C41 H66 2.6588 no . .
C41 H70 3.1196 no . .
C42 H54 3.1853 no . .
C42 H58 2.7873 no . .
C42 H59 3.2181 no . .
C42 H66 3.1478 no . .
C42 H67 2.7073 no . .
C42 H68 3.3162 no . .
C42 H72 2.6895 no . .
C43 H67 2.5696 no . .
C43 H68 2.9485 no . .
C43 H93 3.5341 no . .
C44 H67 2.7932 no . .
C44 H68 3.5389 no . .
C44 H70 2.4433 no . .
C44 H71 2.8525 no . .
C44 H73 3.2137 no . .
C44 H74 2.9493 no . .
C45 H74 2.8816 no . .
C45 H77 2.8933 no . .
C45 H78 3.2041 no . .
C46 H72 3.2137 no . .
C46 H77 2.9326 no . .
C46 H78 3.2984 no . .
C46 H83 2.4562 no . .
C46 H84 2.7564 no . .
C46 H92 3.0108 no . .
C47 H68 3.4527 no . .
C47 H92 2.5502 no . .
C47 H93 3.1420 no . .
C48 H72 2.6770 no . .
C48 H73 2.6470 no . .
C48 H75 3.2060 no . .
C48 H76 3.2070 no . .
C48 H78 3.3603 no . .
C49 H72 2.8133 no . .
C49 H76 3.1947 no . .
C49 H77 3.1935 no . .
C49 H79 3.4024 no . .
C50 H77 3.1794 no . .
C50 H80 3.4465 no . .
C51 H74 3.1933 no . .
C51 H81 3.5028 no . .
C52 H73 2.7585 no . .
C52 H74 3.1959 no . .
C52 H75 3.1785 no . .
C52 H82 3.4455 no . .
C53 H80 3.1138 no . .
C53 H81 3.1170 no . .
C54 H74 3.4124 no . .
C54 H81 3.1039 no . .
C54 H82 3.1397 no . .
C55 H75 3.4584 no . .
C55 H78 3.1083 no . .
C55 H82 3.1402 no . .
C56 H76 3.5445 no . .
C56 H78 3.1248 no . .
C56 H79 3.0995 no . .
C57 H77 3.4451 no . .
C57 H79 3.1434 no . .
C57 H80 3.1330 no . .
C58 H73 2.6503 no . .
C58 H89 2.9849 no . .
C58 H92 2.6650 no . .
C58 H93 3.4111 no . .
C58 H95 2.6699 no . .
C58 H96 3.3558 no . .
C58 H100 3.1295 no . .
C59 H83 2.9689 no . .
C59 H96 3.2807 no . .
C59 H98 2.9330 no . .
C59 H99 3.5380 no . .
C60 H88 2.6811 no . .
C60 H89 3.3059 no . .
C60 H90 2.6840 no . .
C60 H91 2.6890 no . .
C60 H92 3.3361 no . .
C60 H93 2.7016 no . .
C60 H98 2.7314 no . .
C60 H99 3.2024 no . .
C61 H83 3.0746 no . .
C61 H85 3.3233 no . .
C61 H86 2.6975 no . .
C61 H87 2.6225 no . .
C61 H91 2.5998 no . .
C61 H92 2.6535 no . .
C61 H93 3.3158 no . .
C61 H96 2.5819 no . .
C61 H98 2.9929 no . .
C62 H83 3.0960 no . .
C62 H85 2.6837 no . .
C62 H86 3.3404 no . .
C62 H87 2.6965 no . .
C62 H88 3.3155 no . .
C62 H89 2.6213 no . .
C62 H90 2.6344 no . .
C63 H83 3.3124 no . .
C63 H84 3.0509 no . .
C63 H86 3.2711 no . .
C63 H88 2.9983 no . .
C63 H89 3.4976 no . .
C64 H83 3.1456 no . .
C64 H84 3.1609 no . .
C64 H88 2.8009 no . .
C64 H89 3.1358 no . .
C64 H97 2.6878 no . .
C64 H98 2.7323 no . .
C64 H99 3.3448 no . .
C64 H100 2.5969 no . .
C64 H101 2.7016 no . .
C64 H102 3.3156 no . .
C65 H86 2.5576 no . .
C65 H88 3.0165 no . .
C65 H94 2.7247 no . .
C65 H95 3.3381 no . .
C65 H96 2.7121 no . .
C65 H100 3.3119 no . .
C65 H101 2.6192 no . .
C65 H102 2.7118 no . .
C66 H37 3.5414 no . .
C66 H46 3.3110 no . .
C66 H48 3.3507 no . .
C66 H84 3.2382 no . .
C66 H94 2.6397 no . .
C66 H95 2.6525 no . .
C66 H96 3.3198 no . .
C66 H97 2.6506 no . .
C66 H98 3.3256 no . .
C66 H99 2.6489 no . .
H1 H4 3.5852 no . .
H1 H5 2.5689 no . .
H1 H6 2.8917 no . .
H1 H7 3.5417 no . .
H1 H8 3.5751 no . .
H1 H10 2.4944 no . .
H1 H11 1.9908 no . .
H1 H12 3.4120 no . .
H1 H52 3.3151 no . .
H1 H53 3.3585 no . .
H2 H5 3.5949 no . .
H2 H6 3.5261 no . .
H2 H7 2.9646 no . .
H2 H8 2.5251 no . .
H2 H9 3.5713 no . .
H2 H10 3.2800 no . .
H2 H11 3.3015 no . .
H2 H53 3.5127 no . .
H2 H55 3.5298 no . .
H2 H57 3.2586 no . .
H3 H4 3.5231 no . .
H3 H5 3.0226 no . .
H3 H6 2.4546 no . .
H3 H7 2.4458 no . .
H3 H8 2.9112 no . .
H3 H9 3.5137 no . .
H3 H11 3.4067 no . .
H4 H7 2.8716 no . .
H4 H8 3.5025 no . .
H4 H9 2.4296 no . .
H4 H11 3.5745 no . .
H4 H14 2.4619 no . .
H4 H15 3.4035 no . .
H4 H20 2.5041 no . .
H5 H7 3.5504 no . .
H5 H9 3.5207 no . .
H5 H10 3.5655 no . .
H5 H11 2.1942 no . .
H5 H12 3.4876 no . .
H5 H13 3.3398 no . .
H5 H14 1.9585 no . .
H5 H15 3.3542 no . .
H5 H20 3.5018 no . .
H6 H7 2.4992 no . .
H6 H8 3.5528 no . .
H6 H9 2.9669 no . .
H6 H11 3.4569 no . .
H6 H14 3.3853 no . .
H8 H20 3.5326 no . .
H9 H20 2.4648 no . .
H9 H21 3.3802 no . .
H10 H13 3.5318 no . .
H10 H14 3.5866 no . .
H10 H16 3.5137 no . .
H10 H17 2.4488 no . .
H10 H18 2.8804 no . .
H10 H52 3.4701 no . .
H10 H53 2.6774 no . .
H11 H13 2.9628 no . .
H11 H14 2.5703 no . .
H11 H15 3.5975 no . .
H11 H17 3.5272 no . .
H11 H18 3.5070 no . .
H12 H13 2.4809 no . .
H12 H14 2.9814 no . .
H12 H15 3.5504 no . .
H12 H16 3.5211 no . .
H12 H17 2.9250 no . .
H12 H18 2.4377 no . .
H13 H16 2.9161 no . .
H13 H17 3.5267 no . .
H13 H18 2.4580 no . .
H14 H16 3.5241 no . .
H14 H18 3.5234 no . .
H14 H19 3.4804 no . .
H14 H20 3.0444 no . .
H15 H16 2.4580 no . .
H15 H17 3.5259 no . .
H15 H18 2.9143 no . .
H15 H19 2.4615 no . .
H15 H20 2.6651 no . .
H16 H19 2.6751 no . .
H16 H99 3.3575 no . .
H17 H85 3.4847 no . .
H17 H86 3.5873 no . .
H17 H99 2.8473 no . .
H18 H85 3.3343 no . .
H18 H86 3.3303 no . .
H18 H99 3.4883 no . .
H19 H21 2.7905 no . .
H20 H21 2.3278 no . .
H21 H23 2.3325 no . .
H21 H27 3.4639 no . .
H22 H26 2.3612 no . .
H22 H32 3.0017 no . .
H22 H33 2.2536 no . .
H22 H51 2.8010 no . .
H23 H24 2.5538 no . .
H23 H28 3.2738 no . .
H24 H25 2.4805 no . .
H24 H29 3.3245 no . .
H25 H26 2.5070 no . .
H25 H30 3.3677 no . .
H26 H31 3.2741 no . .
H27 H28 2.4938 no . .
H27 H31 2.5018 no . .
H27 H49 2.9713 no . .
H27 H50 2.9587 no . .
H27 H51 2.9538 no . .
H28 H29 2.5222 no . .
H29 H30 2.5208 no . .
H30 H31 2.5029 no . .
H31 H49 3.3205 no . .
H31 H51 3.4091 no . .
H32 H35 3.5928 no . .
H32 H36 2.6102 no . .
H32 H40 2.7956 no . .
H33 H35 3.0087 no . .
H33 H36 2.6466 no . .
H33 H43 2.4441 no . .
H33 H44 3.4967 no . .
H33 H51 2.5825 no . .
H34 H37 3.5237 no . .
H34 H38 2.9589 no . .
H34 H39 2.4441 no . .
H34 H40 2.8891 no . .
H34 H41 3.5182 no . .
H34 H42 2.4409 no . .
H34 H44 3.4178 no . .
H35 H38 2.6004 no . .
H35 H39 2.9782 no . .
H35 H40 3.5168 no . .
H35 H42 3.5264 no . .
H35 H43 2.4726 no . .
H35 H44 2.0688 no . .
H35 H45 3.4581 no . .
H36 H39 3.5345 no . .
H36 H40 2.4410 no . .
H36 H41 3.5279 no . .
H36 H42 2.9125 no . .
H36 H43 3.4095 no . .
H36 H44 3.4398 no . .
H37 H40 3.5280 no . .
H37 H41 2.4733 no . .
H37 H42 2.8630 no . .
H37 H44 3.5446 no . .
H37 H46 3.4326 no . .
H37 H48 2.3661 no . .
H37 H61 3.5953 no . .
H37 H100 3.4270 no . .
H37 H101 3.5726 no . .
H37 H102 3.0671 no . .
H38 H41 3.5321 no . .
H38 H42 3.4898 no . .
H38 H43 3.5311 no . .
H38 H44 2.1663 no . .
H38 H45 3.4838 no . .
H38 H46 3.4255 no . .
H38 H47 3.2919 no . .
H38 H48 1.9868 no . .
H39 H40 3.5071 no . .
H39 H41 2.9450 no . .
H39 H42 2.4183 no . .
H39 H44 3.4811 no . .
H39 H48 3.3630 no . .
H41 H57 3.5679 no . .
H41 H61 2.7311 no . .
H41 H62 3.0291 no . .
H42 H61 2.9264 no . .
H42 H62 3.1312 no . .
H42 H63 3.2943 no . .
H43 H47 3.5241 no . .
H43 H49 2.9188 no . .
H43 H50 3.5194 no . .
H43 H51 2.4578 no . .
H44 H46 3.5892 no . .
H44 H47 2.8883 no . .
H44 H48 2.5996 no . .
H44 H49 3.5299 no . .
H44 H51 3.5268 no . .
H45 H46 3.5053 no . .
H45 H47 2.4407 no . .
H45 H48 3.0379 no . .
H45 H49 2.4578 no . .
H45 H50 3.5163 no . .
H45 H51 2.9114 no . .
H46 H49 2.8575 no . .
H46 H50 2.4465 no . .
H46 H51 3.5174 no . .
H46 H101 2.6527 no . .
H46 H102 3.1017 no . .
H47 H49 2.5582 no . .
H47 H50 3.0388 no . .
H47 H101 3.3394 no . .
H48 H49 3.5696 no . .
H48 H50 3.5268 no . .
H48 H101 2.7541 no . .
H48 H102 3.2150 no . .
H52 H55 2.4203 no . .
H52 H56 3.5012 no . .
H52 H57 2.8887 no . .
H52 H58 2.8260 no . .
H52 H59 3.5179 no . .
H52 H60 2.4853 no . .
H53 H55 2.8929 no . .
H53 H56 3.5061 no . .
H53 H57 2.4378 no . .
H53 H58 3.4736 no . .
H53 H60 3.5477 no . .
H54 H55 3.5139 no . .
H54 H57 3.5291 no . .
H54 H58 2.4029 no . .
H54 H59 3.4971 no . .
H54 H60 2.9763 no . .
H54 H71 2.7661 no . .
H55 H58 3.5299 no . .
H55 H59 3.0543 no . .
H55 H60 2.4616 no . .
H55 H62 3.4260 no . .
H55 H65 3.4114 no . .
H56 H59 2.6601 no . .
H56 H60 2.9429 no . .
H56 H61 3.4572 no . .
H56 H62 2.0543 no . .
H56 H63 3.3849 no . .
H56 H64 3.4268 no . .
H56 H65 2.0804 no . .
H56 H66 3.4653 no . .
H57 H60 3.5406 no . .
H57 H61 3.4071 no . .
H57 H62 2.4121 no . .
H57 H65 3.4581 no . .
H58 H65 3.5324 no . .
H58 H66 3.4720 no . .
H58 H70 2.7527 no . .
H58 H71 2.6201 no . .
H59 H64 3.4288 no . .
H59 H65 2.1035 no . .
H59 H66 2.3509 no . .
H59 H70 2.9749 no . .
H59 H71 3.5048 no . .
H60 H65 3.3547 no . .
H61 H64 3.5561 no . .
H61 H65 3.5984 no . .
H61 H67 3.5842 no . .
H61 H68 2.5401 no . .
H61 H69 2.9184 no . .
H62 H64 2.9826 no . .
H62 H65 2.5561 no . .
H62 H68 3.5744 no . .
H62 H69 3.5330 no . .
H63 H64 2.4566 no . .
H63 H65 2.9283 no . .
H63 H66 3.5315 no . .
H63 H67 3.5561 no . .
H63 H68 2.9975 no . .
H63 H69 2.4792 no . .
H64 H67 2.9322 no . .
H64 H68 3.5544 no . .
H64 H69 2.4655 no . .
H65 H67 3.5224 no . .
H65 H69 3.5135 no . .
H66 H67 2.4655 no . .
H66 H68 3.5455 no . .
H66 H69 2.9107 no . .
H66 H70 2.6073 no . .
H67 H70 2.4812 no . .
H67 H72 2.9561 no . .
H67 H78 3.4559 no . .
H68 H70 3.5206 no . .
H68 H78 3.3753 no . .
H69 H78 3.5997 no . .
H70 H72 2.2692 no . .
H71 H72 2.9510 no . .
H72 H74 2.4368 no . .
H73 H77 2.3748 no . .
H73 H78 3.4199 no . .
H73 H82 3.4402 no . .
H73 H83 2.2840 no . .
H73 H84 2.8065 no . .
H73 H92 3.2382 no . .
H74 H75 2.5053 no . .
H74 H79 3.2760 no . .
H75 H76 2.5139 no . .
H75 H80 3.3184 no . .
H76 H77 2.4884 no . .
H76 H81 3.4250 no . .
H77 H82 3.3252 no . .
H78 H79 2.4585 no . .
H78 H82 2.4949 no . .
H79 H80 2.4464 no . .
H80 H81 2.4509 no . .
H81 H82 2.4906 no . .
H83 H88 3.5217 no . .
H83 H89 2.3976 no . .
H83 H92 2.4415 no . .
H83 H93 3.5818 no . .
H83 H95 2.6141 no . .
H83 H96 3.1318 no . .
H84 H95 2.4866 no . .
H84 H96 3.5867 no . .
H84 H100 2.6404 no . .
H84 H102 3.5890 no . .
H85 H88 3.5757 no . .
H85 H90 3.5447 no . .
H85 H91 2.9564 no . .
H85 H92 3.5573 no . .
H85 H93 2.5204 no . .
H85 H98 3.3100 no . .
H85 H99 3.3458 no . .
H86 H88 2.5373 no . .
H86 H89 3.5555 no . .
H86 H90 3.0034 no . .
H86 H91 3.5653 no . .
H86 H93 3.5748 no . .
H86 H97 3.3725 no . .
H86 H98 1.9325 no . .
H86 H99 2.4822 no . .
H87 H88 2.8927 no . .
H87 H89 3.4994 no . .
H87 H90 2.4604 no . .
H87 H91 2.5205 no . .
H87 H92 3.5670 no . .
H87 H93 2.9796 no . .
H87 H98 3.3455 no . .
H88 H91 3.4878 no . .
H88 H92 3.5379 no . .
H88 H94 3.4471 no . .
H88 H95 3.3427 no . .
H88 H96 2.0077 no . .
H88 H97 3.5936 no . .
H88 H98 2.3064 no . .
H89 H91 2.8552 no . .
H89 H92 2.4448 no . .
H89 H93 3.5141 no . .
H89 H95 3.2253 no . .
H89 H96 2.4441 no . .
H90 H91 2.4016 no . .
H90 H92 2.9162 no . .
H90 H93 3.5140 no . .
H90 H96 3.4074 no . .
H94 H97 2.5377 no . .
H94 H98 3.0320 no . .
H94 H99 3.5848 no . .
H94 H100 2.8198 no . .
H94 H101 2.5086 no . .
H94 H102 3.5449 no . .
H95 H97 3.5588 no . .
H95 H98 3.5916 no . .
H95 H100 2.4106 no . .
H95 H101 3.0028 no . .
H95 H102 3.5018 no . .
H96 H97 2.9616 no . .
H96 H98 2.5720 no . .
H96 H99 3.5907 no . .
H96 H100 3.4956 no . .
H96 H101 3.5661 no . .
H97 H100 3.5012 no . .
H97 H101 2.4254 no . .
H97 H102 2.9949 no . .
H98 H101 3.5125 no . .
H98 H102 3.5833 no . .
H99 H100 3.5434 no . .
H99 H101 2.8571 no . .
H99 H102 2.5228 no . .
Fe1 H80 3.5301 no . 1_454
Fe2 H29 3.5691 no . 1_656
N2 H22 3.3661 no . 2_566
N3 H22 2.5819 no . 2_566
N3 H26 3.1174 no . 2_566
N3 H33 3.2299 no . 2_566
N3 H82 3.2113 no . 1_455
N5 H86 3.0872 no . 2_656
N5 H87 3.3258 no . 2_656
N5 H88 2.8781 no . 2_656
N5 H90 3.2769 no . 2_656
N5 H98 3.1200 no . 2_656
N9 H72 3.3064 no . 2_657
N10 H72 2.5761 no . 2_657
N10 H74 2.8959 no . 2_657
N12 H38 3.2459 no . 2_666
N12 H44 2.7841 no . 2_666
N12 H45 3.1475 no . 2_666
C2 H73 3.5693 no . 1_455
C2 H77 3.1778 no . 1_455
C2 H82 3.5756 no . 1_455
C3 H83 3.3396 no . 1_455
C3 H89 3.1675 no . 1_455
C4 H35 3.3285 no . 2_566
C4 H36 3.1660 no . 2_566
C4 H95 3.4625 no . 1_455
C6 H75 3.2196 no . 2_657
C7 H21 3.0733 no . 2_556
C7 H23 2.9795 no . 2_556
C7 H94 3.2596 no . 2_656
C7 H96 3.3962 no . 2_656
C8 H96 3.5960 no . 2_656
C8 H97 3.3237 no . 2_656
C8 H98 3.3785 no . 2_656
C11 H14 3.4645 no . 2_556
C12 H36 3.3483 no . 2_566
C12 H40 3.2793 no . 2_566
C13 H32 3.2596 no . 2_566
C13 H36 3.1920 no . 2_566
C13 H40 2.9347 no . 2_566
C14 H32 3.0667 no . 2_566
C14 H36 3.4101 no . 2_566
C15 H40 3.3561 no . 2_566
C15 H42 3.4042 no . 2_566
C16 H13 3.2532 no . 2_556
C17 H75 3.4585 no . 1_454
C17 H80 2.9181 no . 1_454
C18 H30 3.3801 no . 2_565
C18 H56 3.5332 no . 2_566
C18 H62 3.1996 no . 2_566
C18 H63 3.4269 no . 2_566
C18 H80 3.1277 no . 1_454
C19 H40 3.3679 no . 2_566
C19 H42 3.5030 no . 2_566
C19 H62 3.4783 no . 2_566
C19 H81 3.3985 no . 2_666
C20 H90 3.2719 no . 2_656
C21 H59 3.5073 no . 1_554
C21 H60 3.4977 no . 1_554
C21 H90 3.5888 no . 2_656
C22 H59 3.2825 no . 1_554
C22 H60 3.1881 no . 1_554
C22 H75 3.4400 no . 1_454
C22 H80 3.1610 no . 1_454
C22 H81 3.5393 no . 1_454
C23 H25 3.3970 no . 2_565
C23 H65 3.3296 no . 1_554
C23 H80 3.3676 no . 1_454
C23 H80 3.4454 no . 2_666
C25 H32 2.8012 no . 2_566
C27 H7 3.4112 no . 2_566
C27 H8 3.5550 no . 2_566
C27 H9 3.2940 no . 2_566
C27 H95 3.2978 no . 2_666
C27 H100 3.4906 no . 2_666
C28 H38 3.4485 no . 2_666
C28 H48 3.5708 no . 2_666
C28 H100 3.3718 no . 2_666
C29 H22 3.4588 no . 2_566
C31 H78 3.5183 no . 2_666
C36 H81 3.0079 no . 1_455
C37 H29 3.5401 no . 1_556
C37 H91 3.5368 no . 2_657
C37 H92 3.4063 no . 2_657
C39 H25 3.5358 no . 2_566
C42 H71 3.1046 no . 2_657
C43 H71 3.0829 no . 2_657
C44 H54 3.0170 no . 2_657
C44 H58 3.4099 no . 2_657
C44 H71 3.1111 no . 2_657
C45 H54 3.1192 no . 2_657
C45 H58 3.2594 no . 2_657
C46 H3 3.5587 no . 1_655
C46 H58 3.4917 no . 2_657
C48 H52 3.1348 no . 2_657
C48 H54 2.9908 no . 2_657
C49 H52 3.2873 no . 2_657
C49 H54 3.1009 no . 2_657
C50 H11 3.2571 no . 2_657
C50 H12 3.4494 no . 2_657
C50 H24 3.4633 no . 1_656
C50 H29 3.1926 no . 1_656
C50 H52 3.5553 no . 2_657
C51 H29 3.2139 no . 1_656
C51 H52 3.5676 no . 2_657
C51 H55 3.5091 no . 1_655
C52 H3 3.3111 no . 1_655
C52 H52 3.3212 no . 2_657
C53 H31 3.2996 no . 2_666
C53 H45 3.5234 no . 2_666
C54 H24 3.5876 no . 1_656
C54 H31 3.0314 no . 2_666
C55 H24 3.1276 no . 1_656
C55 H29 3.1453 no . 1_656
C55 H30 3.2238 no . 2_666
C55 H31 2.8810 no . 2_666
C56 H26 3.1708 no . 2_666
C56 H29 3.2168 no . 1_656
C56 H31 3.0618 no . 2_666
C56 H55 3.1648 no . 1_655
C57 H26 3.5379 no . 2_666
C57 H31 3.3439 no . 2_666
C58 H6 3.4246 no . 1_655
C58 H7 3.4783 no . 1_655
C61 H6 3.5525 no . 1_655
C61 H19 3.4030 no . 2_656
C61 H27 3.5954 no . 2_656
C62 H58 3.2477 no . 2_657
C62 H59 3.5428 no . 2_657
C64 H13 3.4908 no . 2_656
C64 H15 3.1829 no . 2_656
C64 H16 3.4566 no . 2_656
C64 H34 3.2896 no . 2_666
C65 H16 3.2711 no . 2_656
C65 H18 3.4306 no . 2_656
C65 H98 3.5679 no . 2_656
C66 H39 3.4223 no . 2_666
C67 H13 3.4961 no . 2_656
C67 H23 3.5893 no . 1_655
C67 H34 3.5857 no . 2_666
C67 H39 3.3952 no . 2_666
C67 H42 3.2678 no . 2_666
C67 H47 3.3293 no . .
C67 H63 3.4930 no . 2_666
C67 H94 3.3369 no . .
C67 H101 3.3757 no . .
C68 H12 3.3512 no . 2_656
C68 H18 3.4012 no . 2_656
C69 H24 3.3507 no . 1_655
C69 H74 3.5893 no . 1_554
C70 H47 3.1149 no . .
C70 H63 3.2640 no . 2_666
C70 H69 3.4529 no . 2_666
C71 H74 3.3787 no . 1_554
C71 H79 3.5511 no . 1_554
C72 H64 3.5626 no . 1_554
C72 H66 3.2452 no . 1_554
C73 H31 3.5364 no . .
C73 H49 3.2963 no . .
C73 H64 3.2059 no . 1_554
C73 H66 3.2755 no . 1_554
C73 H69 3.4011 no . 2_666
C73 H79 3.2884 no . 2_666
H1 H77 3.1138 no . 1_455
H2 H77 3.5520 no . 1_455
H2 H82 3.2404 no . 1_455
H3 C46 3.5587 no . 1_455
H3 C52 3.3111 no . 1_455
H3 H73 2.6320 no . 1_455
H3 H77 2.4739 no . 1_455
H3 H82 3.0096 no . 1_455
H4 H15 3.4841 no . 2_556
H4 H20 3.5821 no . 2_556
H4 H83 3.5250 no . 1_455
H4 H89 2.9742 no . 1_455
H4 H95 3.4951 no . 1_455
H4 H96 3.2677 no . 1_455
H5 H28 3.0355 no . 2_556
H5 H89 3.4942 no . 1_455
H6 C58 3.4246 no . 1_455
H6 C61 3.5525 no . 1_455
H6 H28 3.3754 no . 2_556
H6 H73 3.1173 no . 1_455
H6 H83 2.4643 no . 1_455
H6 H89 2.5968 no . 1_455
H6 H95 3.5674 no . 1_455
H7 C27 3.4112 no . 2_566
H7 C58 3.4783 no . 1_455
H7 H35 2.8923 no . 2_566
H7 H36 3.1943 no . 2_566
H7 H43 3.5667 no . 2_566
H7 H73 3.3775 no . 1_455
H7 H83 2.9283 no . 1_455
H7 H84 3.0681 no . 1_455
H7 H95 2.9863 no . 1_455
H8 C27 3.5550 no . 2_566
H8 H33 3.2323 no . 2_566
H8 H35 3.3434 no . 2_566
H8 H36 2.9337 no . 2_566
H9 C27 3.2940 no . 2_566
H9 H34 3.2934 no . 2_566
H9 H35 3.2104 no . 2_566
H9 H36 2.8441 no . 2_566
H9 H95 3.0523 no . 1_455
H10 H75 3.5610 no . 2_657
H11 C50 3.2571 no . 2_657
H11 H23 3.5210 no . 2_556
H11 H75 2.7226 no . 2_657
H12 C50 3.4494 no . 2_657
H12 C68 3.3512 no . 2_656
H12 H23 3.2765 no . 2_556
H12 H74 3.3001 no . 2_657
H12 H75 2.9308 no . 2_657
H13 C16 3.2532 no . 2_556
H13 C64 3.4908 no . 2_656
H13 C67 3.4961 no . 2_656
H13 H21 2.9601 no . 2_556
H13 H23 2.3998 no . 2_556
H13 H94 2.7810 no . 2_656
H13 H96 3.3585 no . 2_656
H14 C11 3.4645 no . 2_556
H14 H20 3.2690 no . 2_556
H14 H21 2.5444 no . 2_556
H14 H23 2.7120 no . 2_556
H15 C64 3.1829 no . 2_656
H15 H4 3.4841 no . 2_556
H15 H20 3.2618 no . 2_556
H15 H21 3.2405 no . 2_556
H15 H94 2.8833 no . 2_656
H15 H96 2.6519 no . 2_656
H16 C64 3.4566 no . 2_656
H16 C65 3.2711 no . 2_656
H16 H88 2.9099 no . 2_656
H16 H94 3.2770 no . 2_656
H16 H96 2.9017 no . 2_656
H16 H97 3.0340 no . 2_656
H16 H98 2.7076 no . 2_656
H18 C65 3.4306 no . 2_656
H18 C68 3.4012 no . 2_656
H18 H94 3.1866 no . 2_656
H18 H96 3.5584 no . 2_656
H18 H97 2.7713 no . 2_656
H18 H98 3.2613 no . 2_656
H19 C61 3.4030 no . 2_656
H19 H88 2.8784 no . 2_656
H19 H89 3.5002 no . 2_656
H19 H90 3.3033 no . 2_656
H19 H96 3.4296 no . 2_656
H20 H4 3.5821 no . 2_556
H20 H14 3.2690 no . 2_556
H20 H15 3.2618 no . 2_556
H21 C7 3.0733 no . 2_556
H21 H13 2.9601 no . 2_556
H21 H14 2.5444 no . 2_556
H21 H15 3.2405 no . 2_556
H22 N2 3.3661 no . 2_566
H22 N3 2.5819 no . 2_566
H22 C29 3.4588 no . 2_566
H22 H32 3.0896 no . 2_566
H22 H36 3.4571 no . 2_566
H22 H40 2.5234 no . 2_566
H23 C7 2.9795 no . 2_556
H23 C67 3.5893 no . 1_455
H23 H11 3.5210 no . 2_556
H23 H12 3.2765 no . 2_556
H23 H13 2.3998 no . 2_556
H23 H14 2.7120 no . 2_556
H24 C50 3.4633 no . 1_454
H24 C54 3.5876 no . 1_454
H24 C55 3.1276 no . 1_454
H24 C69 3.3507 no . 1_455
H24 H75 2.8346 no . 1_454
H24 H79 3.3885 no . 1_454
H24 H80 2.4269 no . 1_454
H25 C23 3.3970 no . 2_565
H25 C39 3.5358 no . 2_566
H25 H30 2.5761 no . 2_565
H25 H56 2.9309 no . 2_566
H25 H62 2.9539 no . 2_566
H25 H63 3.2812 no . 2_566
H25 H64 3.4368 no . 2_566
H25 H65 3.0839 no . 2_566
H25 H80 2.8473 no . 1_454
H25 H81 3.2773 no . 2_666
H26 N3 3.1174 no . 2_566
H26 C56 3.1708 no . 2_666
H26 C57 3.5379 no . 2_666
H26 H40 3.2206 no . 2_566
H26 H56 3.4482 no . 2_566
H26 H62 3.5008 no . 2_566
H26 H81 2.7558 no . 2_666
H26 H82 3.4841 no . 2_666
H27 C61 3.5954 no . 2_656
H27 H90 2.6793 no . 2_656
H28 H5 3.0355 no . 2_556
H28 H6 3.3754 no . 2_556
H28 H60 3.4618 no . 1_554
H28 H89 3.3369 no . 2_656
H28 H90 3.2888 no . 2_656
H29 Fe2 3.5691 no . 1_454
H29 C37 3.5401 no . 1_554
H29 C50 3.1926 no . 1_454
H29 C51 3.2139 no . 1_454
H29 C55 3.1453 no . 1_454
H29 C56 3.2168 no . 1_454
H29 H55 3.2818 no . 1_554
H29 H56 3.5713 no . 1_554
H29 H59 3.3589 no . 1_554
H29 H60 2.8827 no . 1_554
H29 H75 2.7989 no . 1_454
H29 H76 2.8649 no . 1_454
H29 H80 2.7070 no . 1_454
H29 H81 2.8705 no . 1_454
H30 C18 3.3801 no . 2_565
H30 C55 3.2238 no . 2_666
H30 H25 2.5761 no . 2_565
H30 H30 2.9287 no . 2_565
H30 H65 3.2741 no . 1_554
H30 H80 3.1256 no . 1_454
H30 H80 2.7867 no . 2_666
H30 H81 3.3645 no . 1_454
H31 C53 3.2996 no . 2_666
H31 C54 3.0314 no . 2_666
H31 C55 2.8810 no . 2_666
H31 C56 3.0618 no . 2_666
H31 C57 3.3439 no . 2_666
H31 C73 3.5364 no . .
H31 H79 3.4130 no . 2_666
H31 H80 3.1956 no . 2_666
H31 H81 3.4853 no . 2_666
H32 C13 3.2596 no . 2_566
H32 C14 3.0667 no . 2_566
H32 C25 2.8012 no . 2_566
H32 H22 3.0896 no . 2_566
H32 H32 2.0473 no . 2_566
H32 H33 2.7945 no . 2_566
H33 N3 3.2299 no . 2_566
H33 H8 3.2323 no . 2_566
H33 H32 2.7945 no . 2_566
H34 C64 3.2896 no . 2_666
H34 C67 3.5857 no . 2_666
H34 H9 3.2934 no . 2_566
H34 H94 2.9175 no . 2_666
H34 H95 2.7956 no . 2_666
H34 H100 3.1379 no . 2_666
H34 H101 3.4992 no . 2_666
H35 C4 3.3285 no . 2_566
H35 H7 2.8923 no . 2_566
H35 H8 3.3434 no . 2_566
H35 H9 3.2104 no . 2_566
H35 H84 3.3016 no . 2_666
H35 H95 2.9647 no . 2_666
H35 H100 3.0538 no . 2_666
H36 C4 3.1660 no . 2_566
H36 C12 3.3483 no . 2_566
H36 C13 3.1920 no . 2_566
H36 C14 3.4101 no . 2_566
H36 H7 3.1943 no . 2_566
H36 H8 2.9337 no . 2_566
H36 H9 2.8441 no . 2_566
H36 H22 3.4571 no . 2_566
H37 H38 3.1610 no . 2_666
H38 N12 3.2459 no . 2_666
H38 C28 3.4485 no . 2_666
H38 H37 3.1610 no . 2_666
H38 H38 3.2600 no . 2_666
H38 H39 3.3518 no . 2_666
H38 H100 2.9168 no . 2_666
H38 H101 3.5705 no . 2_666
H39 C66 3.4223 no . 2_666
H39 C67 3.3952 no . 2_666
H39 H38 3.3518 no . 2_666
H39 H47 3.5734 no . 2_666
H39 H48 2.9511 no . 2_666
H39 H100 3.0018 no . 2_666
H39 H101 2.9628 no . 2_666
H40 C12 3.2793 no . 2_566
H40 C13 2.9347 no . 2_566
H40 C15 3.3561 no . 2_566
H40 C19 3.3679 no . 2_566
H40 H22 2.5234 no . 2_566
H40 H26 3.2206 no . 2_566
H42 C15 3.4042 no . 2_566
H42 C19 3.5030 no . 2_566
H42 C67 3.2678 no . 2_666
H43 H7 3.5667 no . 2_566
H43 H78 3.2843 no . 2_666
H43 H82 3.2696 no . 2_666
H44 N12 2.7841 no . 2_666
H44 H84 3.2395 no . 2_666
H44 H100 3.2306 no . 2_666
H45 N12 3.1475 no . 2_666
H45 C53 3.5234 no . 2_666
H45 H68 3.4021 no . 2_666
H45 H78 2.8787 no . 2_666
H47 C67 3.3293 no . .
H47 C70 3.1149 no . .
H47 H39 3.5734 no . 2_666
H48 C28 3.5708 no . 2_666
H48 H39 2.9511 no . 2_666
H49 C73 3.2963 no . .
H50 H90 3.4643 no . 2_656
H52 C48 3.1348 no . 2_657
H52 C49 3.2873 no . 2_657
H52 C50 3.5553 no . 2_657
H52 C51 3.5676 no . 2_657
H52 C52 3.3212 no . 2_657
H52 H76 3.1394 no . 1_455
H54 C44 3.0170 no . 2_657
H54 C45 3.1192 no . 2_657
H54 C48 2.9908 no . 2_657
H54 C49 3.1009 no . 2_657
H54 H72 2.6773 no . 2_657
H54 H74 3.1363 no . 2_657
H55 C51 3.5091 no . 1_455
H55 C56 3.1648 no . 1_455
H55 H29 3.2818 no . 1_556
H55 H76 2.8905 no . 1_455
H55 H81 2.4086 no . 1_455
H56 C18 3.5332 no . 2_566
H56 H25 2.9309 no . 2_566
H56 H26 3.4482 no . 2_566
H56 H29 3.5713 no . 1_556
H56 H81 2.8558 no . 1_455
H57 H81 3.3509 no . 1_455
H58 C44 3.4099 no . 2_657
H58 C45 3.2594 no . 2_657
H58 C46 3.4917 no . 2_657
H58 C62 3.2477 no . 2_657
H58 H91 3.2076 no . 2_657
H58 H92 2.8043 no . 2_657
H58 H93 3.2012 no . 2_657
H59 C21 3.5073 no . 1_556
H59 C22 3.2825 no . 1_556
H59 C62 3.5428 no . 2_657
H59 H29 3.3589 no . 1_556
H59 H91 3.0604 no . 2_657
H59 H92 3.3576 no . 2_657
H60 C21 3.4977 no . 1_556
H60 C22 3.1881 no . 1_556
H60 H28 3.4618 no . 1_556
H60 H29 2.8827 no . 1_556
H60 H76 2.7660 no . 1_455
H60 H92 3.5520 no . 2_657
H62 C18 3.1996 no . 2_566
H62 C19 3.4783 no . 2_566
H62 H25 2.9539 no . 2_566
H62 H26 3.5008 no . 2_566
H63 C18 3.4269 no . 2_566
H63 C67 3.4930 no . 2_666
H63 C70 3.2640 no . 2_666
H63 H25 3.2812 no . 2_566
H64 C72 3.5626 no . 1_556
H64 C73 3.2059 no . 1_556
H64 H25 3.4368 no . 2_566
H64 H79 3.5945 no . 2_667
H65 C23 3.3296 no . 1_556
H65 H25 3.0839 no . 2_566
H65 H30 3.2741 no . 1_556
H66 C72 3.2452 no . 1_556
H66 C73 3.2755 no . 1_556
H66 H91 3.5292 no . 2_657
H68 H45 3.4021 no . 2_666
H69 C70 3.4529 no . 2_666
H69 C73 3.4011 no . 2_666
H70 H71 3.1915 no . 2_657
H70 H91 3.5835 no . 2_657
H70 H93 3.0371 no . 2_657
H71 C42 3.1046 no . 2_657
H71 C43 3.0829 no . 2_657
H71 C44 3.1111 no . 2_657
H71 H70 3.1915 no . 2_657
H71 H71 2.3656 no . 2_657
H71 H72 2.9967 no . 2_657
H71 H93 3.5934 no . 2_657
H72 N9 3.3064 no . 2_657
H72 N10 2.5761 no . 2_657
H72 H54 2.6773 no . 2_657
H72 H71 2.9967 no . 2_657
H73 C2 3.5693 no . 1_655
H73 H3 2.6320 no . 1_655
H73 H6 3.1173 no . 1_655
H73 H7 3.3775 no . 1_655
H74 N10 2.8959 no . 2_657
H74 C69 3.5893 no . 1_556
H74 C71 3.3787 no . 1_556
H74 H12 3.3001 no . 2_657
H74 H54 3.1363 no . 2_657
H75 C6 3.2196 no . 2_657
H75 C17 3.4585 no . 1_656
H75 C22 3.4400 no . 1_656
H75 H10 3.5610 no . 2_657
H75 H11 2.7226 no . 2_657
H75 H12 2.9308 no . 2_657
H75 H24 2.8346 no . 1_656
H75 H29 2.7989 no . 1_656
H76 H29 2.8649 no . 1_656
H76 H52 3.1394 no . 1_655
H76 H55 2.8905 no . 1_655
H76 H60 2.7660 no . 1_655
H76 H77 3.3012 no . 2_757
H77 C2 3.1778 no . 1_655
H77 H1 3.1138 no . 1_655
H77 H2 3.5520 no . 1_655
H77 H3 2.4739 no . 1_655
H77 H76 3.3012 no . 2_757
H78 C31 3.5183 no . 2_666
H78 H43 3.2843 no . 2_666
H78 H45 2.8787 no . 2_666
H79 C71 3.5511 no . 1_556
H79 C73 3.2884 no . 2_666
H79 H24 3.3885 no . 1_656
H79 H31 3.4130 no . 2_666
H79 H64 3.5945 no . 2_667
H80 Fe1 3.5301 no . 1_656
H80 C17 2.9181 no . 1_656
H80 C18 3.1277 no . 1_656
H80 C22 3.1610 no . 1_656
H80 C23 3.3676 no . 1_656
H80 C23 3.4454 no . 2_666
H80 H24 2.4269 no . 1_656
H80 H25 2.8473 no . 1_656
H80 H29 2.7070 no . 1_656
H80 H30 3.1256 no . 1_656
H80 H30 2.7867 no . 2_666
H80 H31 3.1956 no . 2_666
H81 C19 3.3985 no . 2_666
H81 C22 3.5393 no . 1_656
H81 C36 3.0079 no . 1_655
H81 H25 3.2773 no . 2_666
H81 H26 2.7558 no . 2_666
H81 H29 2.8705 no . 1_656
H81 H30 3.3645 no . 1_656
H81 H31 3.4853 no . 2_666
H81 H55 2.4086 no . 1_655
H81 H56 2.8558 no . 1_655
H81 H57 3.3509 no . 1_655
H82 N3 3.2113 no . 1_655
H82 C2 3.5756 no . 1_655
H82 H2 3.2404 no . 1_655
H82 H3 3.0096 no . 1_655
H82 H26 3.4841 no . 2_666
H82 H43 3.2696 no . 2_666
H83 C3 3.3396 no . 1_655
H83 H4 3.5250 no . 1_655
H83 H6 2.4643 no . 1_655
H83 H7 2.9283 no . 1_655
H84 H7 3.0681 no . 1_655
H84 H35 3.3016 no . 2_666
H84 H44 3.2395 no . 2_666
H86 N5 3.0872 no . 2_656
H86 H97 3.1630 no . 2_656
H87 N5 3.3258 no . 2_656
H88 N5 2.8781 no . 2_656
H88 H16 2.9099 no . 2_656
H88 H19 2.8784 no . 2_656
H89 C3 3.1675 no . 1_655
H89 H4 2.9742 no . 1_655
H89 H5 3.4942 no . 1_655
H89 H6 2.5968 no . 1_655
H89 H19 3.5002 no . 2_656
H89 H28 3.3369 no . 2_656
H90 N5 3.2769 no . 2_656
H90 C20 3.2719 no . 2_656
H90 C21 3.5888 no . 2_656
H90 H19 3.3033 no . 2_656
H90 H27 2.6793 no . 2_656
H90 H28 3.2888 no . 2_656
H90 H50 3.4643 no . 2_656
H91 C37 3.5368 no . 2_657
H91 H58 3.2076 no . 2_657
H91 H59 3.0604 no . 2_657
H91 H66 3.5292 no . 2_657
H91 H70 3.5835 no . 2_657
H92 C37 3.4063 no . 2_657
H92 H58 2.8043 no . 2_657
H92 H59 3.3576 no . 2_657
H92 H60 3.5520 no . 2_657
H93 H58 3.2012 no . 2_657
H93 H70 3.0371 no . 2_657
H93 H71 3.5934 no . 2_657
H94 C7 3.2596 no . 2_656
H94 C67 3.3369 no . .
H94 H13 2.7810 no . 2_656
H94 H15 2.8833 no . 2_656
H94 H16 3.2770 no . 2_656
H94 H18 3.1866 no . 2_656
H94 H34 2.9175 no . 2_666
H95 C4 3.4625 no . 1_655
H95 C27 3.2978 no . 2_666
H95 H4 3.4951 no . 1_655
H95 H6 3.5674 no . 1_655
H95 H7 2.9863 no . 1_655
H95 H9 3.0523 no . 1_655
H95 H34 2.7956 no . 2_666
H95 H35 2.9647 no . 2_666
H96 C7 3.3962 no . 2_656
H96 C8 3.5960 no . 2_656
H96 H4 3.2677 no . 1_655
H96 H13 3.3585 no . 2_656
H96 H15 2.6519 no . 2_656
H96 H16 2.9017 no . 2_656
H96 H18 3.5584 no . 2_656
H96 H19 3.4296 no . 2_656
H97 C8 3.3237 no . 2_656
H97 H16 3.0340 no . 2_656
H97 H18 2.7713 no . 2_656
H97 H86 3.1630 no . 2_656
H97 H98 3.3642 no . 2_656
H97 H99 3.5785 no . 2_656
H98 N5 3.1200 no . 2_656
H98 C8 3.3785 no . 2_656
H98 C65 3.5679 no . 2_656
H98 H16 2.7076 no . 2_656
H98 H18 3.2613 no . 2_656
H98 H97 3.3642 no . 2_656
H98 H98 3.4476 no . 2_656
H98 H99 3.3040 no . 2_656
H99 H97 3.5785 no . 2_656
H99 H98 3.3040 no . 2_656
H100 C27 3.4906 no . 2_666
H100 C28 3.3718 no . 2_666
H100 H34 3.1379 no . 2_666
H100 H35 3.0538 no . 2_666
H100 H38 2.9168 no . 2_666
H100 H39 3.0018 no . 2_666
H100 H44 3.2306 no . 2_666
H101 C67 3.3757 no . .
H101 H34 3.4992 no . 2_666
H101 H38 3.5705 no . 2_666
H101 H39 2.9628 no . 2_666
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e
_database_code_depnum_ccdc_archive 'CCDC 1048953'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C72 H116 Mo2 N12 P4 Ru2'
_chemical_formula_moiety         'C72 H116 Mo2 N12 P4 Ru2'
_chemical_formula_weight         1667.70
_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                   14.7212(3)
_cell_length_b                   15.3604(3)
_cell_length_c                   18.0121(4)
_cell_angle_alpha                72.7582(7)
_cell_angle_beta                 84.4816(7)
_cell_angle_gamma                81.1096(7)
_cell_volume                     3837.71(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28690
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728.00
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.975

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

_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37945
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             17395
_reflns_number_gt                13702
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0746
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17395
_refine_ls_number_parameters     901
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[3.7000σ(Fo²)]/(4Fo²)'
_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         1.270
_refine_diff_density_min         -0.961
_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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
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
Ru1 Ru 0.00236(2) 0.85391(2) -0.32685(2) 0.03178(8) Uani 1.0 2 d . . .
Ru2 Ru 0.85600(2) 0.74853(2) 0.46231(2) 0.03349(8) Uani 1.0 2 d . . .
Mo1 Mo 0.19871(2) 0.76289(2) 0.06692(2) 0.02406(8) Uani 1.0 2 d . . .
Mo2 Mo 0.45566(2) 0.65775(2) 0.26331(2) 0.02439(8) Uani 1.0 2 d . . .
P1 P 0.23455(6) 0.91827(5) -0.01276(5) 0.0300(3) Uani 1.0 2 d . . .
P2 P 0.11879(6) 0.62649(5) 0.10506(5) 0.0269(3) Uani 1.0 2 d . . .
P3 P 0.37730(6) 0.70603(5) 0.37471(5) 0.0294(3) Uani 1.0 2 d . . .
P4 P 0.58370(6) 0.59553(6) 0.18635(5) 0.0285(3) Uani 1.0 2 d . . .
N1 N 0.09633(17) 0.80115(16) -0.01977(14) 0.0262(7) Uani 1.0 2 d . . .
N2 N 0.11501(19) 0.82063(17) 0.13889(16) 0.0312(8) Uani 1.0 2 d . . .
N3 N 0.0676(3) 0.85143(19) 0.17957(18) 0.0484(10) Uani 1.0 2 d . . .
N4 N 0.28574(19) 0.70603(17) -0.00497(16) 0.0328(8) Uani 1.0 2 d . . .
N5 N 0.3343(3) 0.6751(2) -0.04484(18) 0.0493(10) Uani 1.0 2 d . . .
N6 N 0.29649(17) 0.72033(16) 0.14656(15) 0.0257(8) Uani 1.0 2 d . . .
N7 N 0.35230(17) 0.69332(16) 0.19042(15) 0.0250(7) Uani 1.0 2 d . . .
N8 N 0.56904(17) 0.63370(16) 0.33874(14) 0.0269(8) Uani 1.0 2 d . . .
N9 N 0.42109(17) 0.53122(17) 0.31155(15) 0.0309(8) Uani 1.0 2 d . . .
N10 N 0.4038(3) 0.4588(2) 0.33648(17) 0.0488(10) Uani 1.0 2 d . . .
N11 N 0.49106(18) 0.78523(19) 0.21236(16) 0.0351(9) Uani 1.0 2 d . . .
N12 N 0.5103(3) 0.8558(2) 0.18404(18) 0.0532(11) Uani 1.0 2 d . . .
C1 C 0.2668(3) 1.0060(2) 0.0328(2) 0.0388(11) Uani 1.0 2 d . . .
C2 C 0.2342(3) 0.9781(3) 0.1185(2) 0.0463(12) Uani 1.0 2 d . . .
C3 C 0.3708(3) 1.0031(3) 0.0301(3) 0.0492(12) Uani 1.0 2 d . . .
C4 C 0.2208(3) 1.1047(2) -0.0025(3) 0.0526(13) Uani 1.0 2 d . . .
C5 C 0.2977(3) 0.9360(3) -0.1126(2) 0.0394(11) Uani 1.0 2 d . . .
C6 C 0.3980(3) 0.8905(3) -0.1026(3) 0.0529(13) Uani 1.0 2 d . . .
C7 C 0.2959(3) 1.0376(3) -0.1600(3) 0.0587(14) Uani 1.0 2 d . . .
C8 C 0.2516(3) 0.8892(3) -0.1614(2) 0.0490(12) Uani 1.0 2 d . . .
C9 C 0.1138(2) 0.96247(19) -0.03830(19) 0.0299(9) Uani 1.0 2 d . . .
C10 C 0.0713(2) 0.8910(2) -0.06174(18) 0.0276(9) Uani 1.0 2 d . . .
C11 C 0.0163(2) 0.9149(2) -0.12348(19) 0.0309(9) Uani 1.0 2 d . . .
C12 C -0.0173(3) 0.8485(2) -0.14805(18) 0.0313(10) Uani 1.0 2 d . . .
C13 C 0.0040(3) 0.7583(2) -0.10238(18) 0.0312(10) Uani 1.0 2 d . . .
C14 C 0.0587(2) 0.7359(2) -0.04087(18) 0.0289(9) Uani 1.0 2 d . . .
C15 C 0.0856(3) 0.63620(19) 0.00613(18) 0.0333(10) Uani 1.0 2 d . . .
C16 C -0.0675(3) 0.8716(2) -0.21872(18) 0.0326(10) Uani 1.0 2 d . . .
C17 C -0.0755(3) 0.9591(3) -0.27835(19) 0.0379(10) Uani 1.0 2 d . . .
C18 C -0.1240(3) 0.9518(3) -0.3398(2) 0.0437(11) Uani 1.0 2 d . . .
C19 C -0.1463(3) 0.8607(3) -0.3205(2) 0.0452(12) Uani 1.0 2 d . . .
C20 C -0.1125(3) 0.8119(3) -0.2469(2) 0.0416(11) Uani 1.0 2 d . . .
C21 C 0.1456(3) 0.7960(3) -0.3091(3) 0.0518(13) Uani 1.0 2 d . . .
C22 C 0.1418(3) 0.8821(3) -0.3654(3) 0.0489(13) Uani 1.0 2 d . . .
C23 C 0.0953(3) 0.8777(3) -0.4290(3) 0.0507(13) Uani 1.0 2 d . . .
C24 C 0.0703(3) 0.7877(3) -0.4123(3) 0.0541(14) Uani 1.0 2 d . . .
C25 C 0.1016(3) 0.7381(3) -0.3374(3) 0.0574(14) Uani 1.0 2 d . . .
C26 C 0.0039(3) 0.6276(3) 0.1640(2) 0.0397(11) Uani 1.0 2 d . . .
C27 C -0.0593(3) 0.7121(3) 0.1208(3) 0.0453(11) Uani 1.0 2 d . . .
C28 C -0.0463(3) 0.5435(3) 0.1741(3) 0.0566(13) Uani 1.0 2 d . . .
C29 C 0.0188(3) 0.6359(3) 0.2444(2) 0.0482(12) Uani 1.0 2 d . . .
C30 C 0.1826(3) 0.5047(2) 0.13582(19) 0.0320(10) Uani 1.0 2 d . . .
C31 C 0.2804(3) 0.5077(3) 0.1014(3) 0.0447(11) Uani 1.0 2 d . . .
C32 C 0.1416(3) 0.4354(2) 0.1073(2) 0.0469(12) Uani 1.0 2 d . . .
C33 C 0.1875(3) 0.4720(3) 0.2245(2) 0.0494(12) Uani 1.0 2 d . . .
C34 C 0.3853(3) 0.8248(3) 0.3837(3) 0.0432(11) Uani 1.0 2 d . . .
C35 C 0.4882(3) 0.8361(3) 0.3802(3) 0.0527(13) Uani 1.0 2 d . . .
C36 C 0.3393(3) 0.8981(3) 0.3141(3) 0.0564(13) Uani 1.0 2 d . . .
C37 C 0.3418(3) 0.8434(3) 0.4597(3) 0.0644(15) Uani 1.0 2 d . . .
C38 C 0.2580(3) 0.6760(3) 0.4171(2) 0.0367(10) Uani 1.0 2 d . . .
C39 C 0.2417(3) 0.5924(3) 0.3928(2) 0.0434(11) Uani 1.0 2 d . . .
C40 C 0.1837(3) 0.7523(3) 0.3805(3) 0.0520(12) Uani 1.0 2 d . . .
C41 C 0.2475(3) 0.6483(3) 0.5058(2) 0.0487(12) Uani 1.0 2 d . . .
C42 C 0.4556(2) 0.6289(2) 0.44847(18) 0.0326(10) Uani 1.0 2 d . . .
C43 C 0.5551(2) 0.62673(19) 0.41639(18) 0.0274(9) Uani 1.0 2 d . . .
C44 C 0.6262(3) 0.6224(2) 0.46223(19) 0.0312(9) Uani 1.0 2 d . . .
C45 C 0.7170(3) 0.6244(2) 0.43179(19) 0.0308(10) Uani 1.0 2 d . . .
C46 C 0.7302(3) 0.6284(2) 0.35338(19) 0.0325(10) Uani 1.0 2 d . . .
C47 C 0.6587(2) 0.6336(2) 0.30842(18) 0.0288(9) Uani 1.0 2 d . . .
C48 C 0.6749(3) 0.6407(3) 0.22272(18) 0.0337(10) Uani 1.0 2 d . . .
C49 C 0.7937(3) 0.6242(2) 0.47829(19) 0.0319(10) Uani 1.0 2 d . . .
C50 C 0.7885(3) 0.6469(2) 0.55010(19) 0.0369(10) Uani 1.0 2 d . . .
C51 C 0.8783(3) 0.6436(3) 0.5732(2) 0.0417(11) Uani 1.0 2 d . . .
C52 C 0.9409(3) 0.6192(2) 0.5163(2) 0.0398(11) Uani 1.0 2 d . . .
C53 C 0.8899(3) 0.6074(2) 0.4576(2) 0.0377(10) Uani 1.0 2 d . . .
C54 C 0.7850(4) 0.8635(3) 0.3787(4) 0.0850(19) Uani 1.0 2 d . . .
C55 C 0.7844(4) 0.8851(3) 0.4484(4) 0.0759(17) Uani 1.0 2 d . . .
C56 C 0.8727(4) 0.8855(3) 0.4646(3) 0.0624(15) Uani 1.0 2 d . . .
C57 C 0.9304(3) 0.8641(3) 0.4062(3) 0.0599(14) Uani 1.0 2 d . . .
C58 C 0.8785(5) 0.8500(3) 0.3512(3) 0.0777(18) Uani 1.0 2 d . . .
C59 C 0.6013(3) 0.6443(3) 0.07672(19) 0.0363(10) Uani 1.0 2 d . . .
C60 C 0.7024(3) 0.6472(3) 0.0459(2) 0.0444(11) Uani 1.0 2 d . . .
C61 C 0.5527(3) 0.5914(3) 0.0359(2) 0.0491(12) Uani 1.0 2 d . . .
C62 C 0.5538(3) 0.7441(3) 0.0546(2) 0.0494(12) Uani 1.0 2 d . . .
C63 C 0.6255(3) 0.4666(2) 0.2128(2) 0.0371(10) Uani 1.0 2 d . . .
C64 C 0.7157(3) 0.4387(3) 0.1706(3) 0.0476(12) Uani 1.0 2 d . . .
C65 C 0.5497(3) 0.4164(3) 0.1953(2) 0.0458(12) Uani 1.0 2 d . . .
C66 C 0.6414(3) 0.4339(2) 0.3007(2) 0.0433(11) Uani 1.0 2 d . . .
C67 C 0.6487(7) 0.8125(6) 0.8194(6) 0.184(4) Uiso 1.0 2 d . . .
C68 C 0.6250(8) 0.7701(8) 0.7536(7) 0.214(5) Uiso 1.0 2 d . . .
C69 C 0.5817(10) 0.8460(10) 0.7084(9) 0.267(6) Uiso 1.0 2 d . . .
C70 C 0.5674(10) 0.7994(9) 0.6478(8) 0.247(6) Uiso 1.0 2 d . . .
C71 C 0.5046(14) 0.8766(13) 0.6052(12) 0.364(9) Uiso 1.0 2 d . . .
C72 C 0.4156(9) 0.8979(8) 0.6330(7) 0.248(6) Uiso 1.0 2 d . . .
H1 H 0.2513 1.0191 0.1444 0.0586 Uiso 1.0 2 calc R . .
H2 H 0.2627 0.9167 0.1422 0.0586 Uiso 1.0 2 calc R . .
H3 H 0.1685 0.9797 0.1230 0.0585 Uiso 1.0 2 calc R . .
H4 H 0.3867 1.0438 0.0568 0.0602 Uiso 1.0 2 calc R . .
H5 H 0.3934 1.0217 -0.0233 0.0602 Uiso 1.0 2 calc R . .
H6 H 0.3980 0.9414 0.0545 0.0599 Uiso 1.0 2 calc R . .
H7 H 0.1552 1.1059 0.0023 0.0640 Uiso 1.0 2 calc R . .
H8 H 0.2405 1.1243 -0.0566 0.0640 Uiso 1.0 2 calc R . .
H9 H 0.2380 1.1453 0.0236 0.0641 Uiso 1.0 2 calc R . .
H10 H 0.4296 0.8922 -0.1521 0.0620 Uiso 1.0 2 calc R . .
H11 H 0.3991 0.8278 -0.0712 0.0619 Uiso 1.0 2 calc R . .
H12 H 0.4281 0.9236 -0.0767 0.0618 Uiso 1.0 2 calc R . .
H13 H 0.3261 1.0704 -0.1340 0.0670 Uiso 1.0 2 calc R . .
H14 H 0.2334 1.0661 -0.1681 0.0670 Uiso 1.0 2 calc R . .
H15 H 0.3276 1.0389 -0.2093 0.0670 Uiso 1.0 2 calc R . .
H16 H 0.2832 0.8950 -0.2115 0.0583 Uiso 1.0 2 calc R . .
H17 H 0.1893 0.9186 -0.1681 0.0581 Uiso 1.0 2 calc R . .
H18 H 0.2516 0.8252 -0.1340 0.0584 Uiso 1.0 2 calc R . .
H19 H 0.1038 1.0178 -0.0815 0.0352 Uiso 1.0 2 calc R . .
H20 H 0.0720 0.9714 0.0046 0.0355 Uiso 1.0 2 calc R . .
H21 H 0.0042 0.9766 -0.1515 0.0354 Uiso 1.0 2 calc R . .
H22 H -0.0216 0.7120 -0.1131 0.0388 Uiso 1.0 2 calc R . .
H23 H 0.0295 0.6123 0.0023 0.0403 Uiso 1.0 2 calc R . .
H24 H 0.1304 0.6152 -0.0301 0.0406 Uiso 1.0 2 calc R . .
H25 H -0.0506 1.0103 -0.2762 0.0441 Uiso 1.0 2 calc R . .
H26 H -0.1430 1.0008 -0.3823 0.0490 Uiso 1.0 2 calc R . .
H27 H -0.1723 0.8355 -0.3531 0.0548 Uiso 1.0 2 calc R . .
H28 H -0.1191 0.7514 -0.2192 0.0493 Uiso 1.0 2 calc R . .
H29 H 0.1739 0.7814 -0.2622 0.0614 Uiso 1.0 2 calc R . .
H30 H 0.1671 0.9325 -0.3620 0.0589 Uiso 1.0 2 calc R . .
H31 H 0.0832 0.9261 -0.4737 0.0583 Uiso 1.0 2 calc R . .
H32 H 0.0387 0.7663 -0.4441 0.0675 Uiso 1.0 2 calc R . .
H33 H 0.0934 0.6779 -0.3101 0.0678 Uiso 1.0 2 calc R . .
H34 H -0.1176 0.7169 0.1491 0.0527 Uiso 1.0 2 calc R . .
H35 H -0.0687 0.7065 0.0705 0.0525 Uiso 1.0 2 calc R . .
H36 H -0.0309 0.7663 0.1146 0.0529 Uiso 1.0 2 calc R . .
H37 H -0.0087 0.4891 0.2022 0.0649 Uiso 1.0 2 calc R . .
H38 H -0.0547 0.5393 0.1231 0.0649 Uiso 1.0 2 calc R . .
H39 H -0.1051 0.5491 0.2015 0.0651 Uiso 1.0 2 calc R . .
H40 H 0.0472 0.6900 0.2381 0.0531 Uiso 1.0 2 calc R . .
H41 H 0.0580 0.5827 0.2726 0.0534 Uiso 1.0 2 calc R . .
H42 H -0.0394 0.6407 0.2727 0.0533 Uiso 1.0 2 calc R . .
H43 H 0.3086 0.5476 0.1218 0.0528 Uiso 1.0 2 calc R . .
H44 H 0.2814 0.5306 0.0457 0.0529 Uiso 1.0 2 calc R . .
H45 H 0.3139 0.4469 0.1163 0.0527 Uiso 1.0 2 calc R . .
H46 H 0.1434 0.4533 0.0515 0.0554 Uiso 1.0 2 calc R . .
H47 H 0.0789 0.4325 0.1273 0.0556 Uiso 1.0 2 calc R . .
H48 H 0.1770 0.3760 0.1260 0.0556 Uiso 1.0 2 calc R . .
H49 H 0.2230 0.4121 0.2367 0.0546 Uiso 1.0 2 calc R . .
H50 H 0.1273 0.4678 0.2499 0.0546 Uiso 1.0 2 calc R . .
H51 H 0.2177 0.5127 0.2422 0.0544 Uiso 1.0 2 calc R . .
H52 H 0.4953 0.8967 0.3817 0.0676 Uiso 1.0 2 calc R . .
H53 H 0.5164 0.8264 0.3325 0.0676 Uiso 1.0 2 calc R . .
H54 H 0.5173 0.7912 0.4235 0.0675 Uiso 1.0 2 calc R . .
H55 H 0.2746 0.8942 0.3172 0.0674 Uiso 1.0 2 calc R . .
H56 H 0.3668 0.8866 0.2668 0.0671 Uiso 1.0 2 calc R . .
H57 H 0.3485 0.9585 0.3145 0.0675 Uiso 1.0 2 calc R . .
H58 H 0.3719 0.7985 0.5025 0.0836 Uiso 1.0 2 calc R . .
H59 H 0.2773 0.8379 0.4642 0.0836 Uiso 1.0 2 calc R . .
H60 H 0.3499 0.9039 0.4607 0.0835 Uiso 1.0 2 calc R . .
H61 H 0.1818 0.5750 0.4110 0.0515 Uiso 1.0 2 calc R . .
H62 H 0.2880 0.5424 0.4149 0.0516 Uiso 1.0 2 calc R . .
H63 H 0.2474 0.6067 0.3370 0.0515 Uiso 1.0 2 calc R . .
H64 H 0.1895 0.7663 0.3248 0.0615 Uiso 1.0 2 calc R . .
H65 H 0.1911 0.8056 0.3956 0.0615 Uiso 1.0 2 calc R . .
H66 H 0.1239 0.7346 0.3987 0.0614 Uiso 1.0 2 calc R . .
H67 H 0.2550 0.7014 0.5212 0.0576 Uiso 1.0 2 calc R . .
H68 H 0.2942 0.5987 0.5278 0.0577 Uiso 1.0 2 calc R . .
H69 H 0.1879 0.6304 0.5242 0.0577 Uiso 1.0 2 calc R . .
H70 H 0.4519 0.5634 0.4641 0.0403 Uiso 1.0 2 calc R . .
H71 H 0.4611 0.6438 0.4964 0.0402 Uiso 1.0 2 calc R . .
H72 H 0.6134 0.6182 0.5147 0.0377 Uiso 1.0 2 calc R . .
H73 H 0.7900 0.6291 0.3312 0.0402 Uiso 1.0 2 calc R . .
H74 H 0.6805 0.7057 0.2024 0.0425 Uiso 1.0 2 calc R . .
H75 H 0.7372 0.6091 0.2219 0.0422 Uiso 1.0 2 calc R . .
H76 H 0.7341 0.6621 0.5770 0.0435 Uiso 1.0 2 calc R . .
H77 H 0.8936 0.6549 0.6181 0.0494 Uiso 1.0 2 calc R . .
H78 H 1.0048 0.6116 0.5161 0.0466 Uiso 1.0 2 calc R . .
H79 H 0.9137 0.5934 0.4122 0.0442 Uiso 1.0 2 calc R . .
H80 H 0.7334 0.8582 0.3553 0.0966 Uiso 1.0 2 calc R . .
H81 H 0.7322 0.8984 0.4786 0.0811 Uiso 1.0 2 calc R . .
H82 H 0.8922 0.9000 0.5066 0.0758 Uiso 1.0 2 calc R . .
H83 H 0.9945 0.8568 0.4037 0.0671 Uiso 1.0 2 calc R . .
H84 H 0.8989 0.8349 0.3055 0.0903 Uiso 1.0 2 calc R . .
H85 H 0.7048 0.6742 -0.0095 0.0530 Uiso 1.0 2 calc R . .
H86 H 0.7328 0.5851 0.0579 0.0529 Uiso 1.0 2 calc R . .
H87 H 0.7328 0.6821 0.0697 0.0529 Uiso 1.0 2 calc R . .
H88 H 0.4888 0.5913 0.0527 0.0599 Uiso 1.0 2 calc R . .
H89 H 0.5834 0.5293 0.0490 0.0598 Uiso 1.0 2 calc R . .
H90 H 0.5582 0.6183 -0.0194 0.0600 Uiso 1.0 2 calc R . .
H91 H 0.5845 0.7788 0.0784 0.0549 Uiso 1.0 2 calc R . .
H92 H 0.4906 0.7450 0.0738 0.0547 Uiso 1.0 2 calc R . .
H93 H 0.5565 0.7708 -0.0009 0.0550 Uiso 1.0 2 calc R . .
H94 H 0.7652 0.4670 0.1805 0.0573 Uiso 1.0 2 calc R . .
H95 H 0.7056 0.4587 0.1159 0.0574 Uiso 1.0 2 calc R . .
H96 H 0.7313 0.3730 0.1870 0.0571 Uiso 1.0 2 calc R . .
H97 H 0.5696 0.3514 0.2106 0.0570 Uiso 1.0 2 calc R . .
H98 H 0.5419 0.4373 0.1402 0.0565 Uiso 1.0 2 calc R . .
H99 H 0.4921 0.4291 0.2224 0.0565 Uiso 1.0 2 calc R . .
H100 H 0.5844 0.4467 0.3286 0.0499 Uiso 1.0 2 calc R . .
H101 H 0.6869 0.4662 0.3116 0.0499 Uiso 1.0 2 calc R . .
H102 H 0.6619 0.3690 0.3168 0.0500 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Ru1 C16 2.183(4) yes . .
Ru1 C17 2.181(4) yes . .
Ru1 C18 2.188(4) yes . .
Ru1 C19 2.169(4) yes . .
Ru1 C20 2.160(4) yes . .
Ru1 C21 2.172(4) yes . .
Ru1 C22 2.169(4) yes . .
Ru1 C23 2.159(4) yes . .
Ru1 C24 2.173(5) yes . .
Ru1 C25 2.163(4) yes . .
Ru2 C49 2.176(4) yes . .
Ru2 C50 2.154(3) yes . .
Ru2 C51 2.179(3) yes . .
Ru2 C52 2.185(3) yes . .
Ru2 C53 2.172(4) yes . .
Ru2 C54 2.153(5) yes . .
Ru2 C55 2.151(5) yes . .
Ru2 C56 2.168(5) yes . .
Ru2 C57 2.168(4) yes . .
Ru2 C58 2.174(4) yes . .
Mo1 P1 2.4995(8) yes . .
Mo1 P2 2.4493(9) yes . .
Mo1 N1 2.166(3) yes . .
Mo1 N2 2.005(3) yes . .
Mo1 N4 2.022(3) yes . .
Mo1 N6 2.027(3) yes . .
Mo2 P3 2.4656(10) yes . .
Mo2 P4 2.4726(10) yes . .
Mo2 N7 2.010(3) yes . .
Mo2 N8 2.172(3) yes . .
Mo2 N9 2.003(3) yes . .
Mo2 N11 2.026(3) yes . .
P1 C1 1.909(5) yes . .
P1 C5 1.907(4) yes . .
P1 C9 1.852(4) yes . .
P2 C15 1.850(4) yes . .
P2 C26 1.908(4) yes . .
P2 C30 1.905(3) yes . .
P3 C34 1.901(4) yes . .
P3 C38 1.915(4) yes . .
P3 C42 1.853(3) yes . .
P4 C48 1.855(4) yes . .
P4 C59 1.901(4) yes . .
P4 C63 1.910(4) yes . .
N1 C10 1.374(4) yes . .
N1 C14 1.375(5) yes . .
N2 N3 1.119(5) yes . .
N4 N5 1.118(5) yes . .
N6 N7 1.139(4) yes . .
N8 C43 1.368(5) yes . .
N8 C47 1.380(4) yes . .
N9 N10 1.128(4) yes . .
N11 N12 1.121(4) yes . .
C1 C2 1.525(5) yes . .
C1 C3 1.520(5) yes . .
C1 C4 1.534(5) yes . .
C5 C6 1.536(5) yes . .
C5 C7 1.538(5) yes . .
C5 C8 1.547(6) yes . .
C9 C10 1.521(5) yes . .
C10 C11 1.366(5) yes . .
C11 C12 1.395(6) yes . .
C12 C13 1.390(4) yes . .
C12 C16 1.457(5) yes . .
C13 C14 1.362(5) yes . .
C14 C15 1.526(4) yes . .
C16 C17 1.447(4) yes . .
C16 C20 1.437(6) yes . .
C17 C18 1.414(6) yes . .
C18 C19 1.420(6) yes . .
C19 C20 1.410(5) yes . .
C21 C22 1.404(5) yes . .
C21 C25 1.407(7) yes . .
C22 C23 1.413(7) yes . .
C23 C24 1.422(6) yes . .
C24 C25 1.420(6) yes . .
C26 C27 1.525(5) yes . .
C26 C28 1.542(6) yes . .
C26 C29 1.530(6) yes . .
C30 C31 1.514(5) yes . .
C30 C32 1.532(6) yes . .
C30 C33 1.532(5) yes . .
C34 C35 1.545(6) yes . .
C34 C36 1.545(5) yes . .
C34 C37 1.541(6) yes . .
C38 C39 1.532(6) yes . .
C38 C40 1.513(5) yes . .
C38 C41 1.525(5) yes . .
C42 C43 1.522(5) yes . .
C43 C44 1.375(5) yes . .
C44 C45 1.397(5) yes . .
C45 C46 1.391(5) yes . .
C45 C49 1.469(5) yes . .
C46 C47 1.368(5) yes . .
C47 C48 1.513(5) yes . .
C49 C50 1.429(6) yes . .
C49 C53 1.433(5) yes . .
C50 C51 1.413(6) yes . .
C51 C52 1.405(5) yes . .
C52 C53 1.421(6) yes . .
C54 C55 1.389(9) yes . .
C54 C58 1.423(9) yes . .
C55 C56 1.360(8) yes . .
C56 C57 1.372(7) yes . .
C57 C58 1.393(8) yes . .
C59 C60 1.541(5) yes . .
C59 C61 1.532(6) yes . .
C59 C62 1.535(5) yes . .
C63 C64 1.532(5) yes . .
C63 C65 1.554(6) yes . .
C63 C66 1.542(5) yes . .
C67 C68 1.599(18) yes . .
C68 C69 1.318(16) yes . .
C69 C70 1.52(3) yes . .
C70 C71 1.45(3) yes . .
C71 C72 1.38(3) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.960 no . .
C4 H8 0.960 no . .
C4 H9 0.960 no . .
C6 H10 0.960 no . .
C6 H11 0.960 no . .
C6 H12 0.960 no . .
C7 H13 0.960 no . .
C7 H14 0.960 no . .
C7 H15 0.960 no . .
C8 H16 0.960 no . .
C8 H17 0.960 no . .
C8 H18 0.960 no . .
C9 H19 0.970 no . .
C9 H20 0.970 no . .
C11 H21 0.930 no . .
C13 H22 0.930 no . .
C15 H23 0.970 no . .
C15 H24 0.970 no . .
C17 H25 0.930 no . .
C18 H26 0.930 no . .
C19 H27 0.930 no . .
C20 H28 0.930 no . .
C21 H29 0.930 no . .
C22 H30 0.930 no . .
C23 H31 0.930 no . .
C24 H32 0.930 no . .
C25 H33 0.930 no . .
C27 H34 0.960 no . .
C27 H35 0.960 no . .
C27 H36 0.960 no . .
C28 H37 0.960 no . .
C28 H38 0.960 no . .
C28 H39 0.960 no . .
C29 H40 0.960 no . .
C29 H41 0.960 no . .
C29 H42 0.960 no . .
C31 H43 0.960 no . .
C31 H44 0.960 no . .
C31 H45 0.960 no . .
C32 H46 0.960 no . .
C32 H47 0.960 no . .
C32 H48 0.960 no . .
C33 H49 0.960 no . .
C33 H50 0.960 no . .
C33 H51 0.960 no . .
C35 H52 0.960 no . .
C35 H53 0.960 no . .
C35 H54 0.960 no . .
C36 H55 0.960 no . .
C36 H56 0.960 no . .
C36 H57 0.960 no . .
C37 H58 0.960 no . .
C37 H59 0.960 no . .
C37 H60 0.960 no . .
C39 H61 0.960 no . .
C39 H62 0.960 no . .
C39 H63 0.960 no . .
C40 H64 0.960 no . .
C40 H65 0.960 no . .
C40 H66 0.960 no . .
C41 H67 0.960 no . .
C41 H68 0.960 no . .
C41 H69 0.960 no . .
C42 H70 0.970 no . .
C42 H71 0.970 no . .
C44 H72 0.930 no . .
C46 H73 0.930 no . .
C48 H74 0.970 no . .
C48 H75 0.970 no . .
C50 H76 0.930 no . .
C51 H77 0.930 no . .
C52 H78 0.930 no . .
C53 H79 0.930 no . .
C54 H80 0.930 no . .
C55 H81 0.930 no . .
C56 H82 0.930 no . .
C57 H83 0.930 no . .
C58 H84 0.930 no . .
C60 H85 0.960 no . .
C60 H86 0.960 no . .
C60 H87 0.960 no . .
C61 H88 0.960 no . .
C61 H89 0.960 no . .
C61 H90 0.960 no . .
C62 H91 0.960 no . .
C62 H92 0.960 no . .
C62 H93 0.960 no . .
C64 H94 0.960 no . .
C64 H95 0.960 no . .
C64 H96 0.960 no . .
C65 H97 0.960 no . .
C65 H98 0.960 no . .
C65 H99 0.960 no . .
C66 H100 0.960 no . .
C66 H101 0.960 no . .
C66 H102 0.960 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
C16 Ru1 C17 38.73(11) yes . . .
C16 Ru1 C18 64.27(13) yes . . .
C16 Ru1 C19 64.45(14) yes . . .
C16 Ru1 C20 38.63(15) yes . . .
C16 Ru1 C21 110.76(15) yes . . .
C16 Ru1 C22 124.50(16) yes . . .
C16 Ru1 C23 158.69(16) yes . . .
C16 Ru1 C24 160.46(13) yes . . .
C16 Ru1 C25 125.78(14) yes . . .
C17 Ru1 C18 37.76(15) yes . . .
C17 Ru1 C19 63.69(15) yes . . .
C17 Ru1 C20 63.99(14) yes . . .
C17 Ru1 C21 126.58(17) yes . . .
C17 Ru1 C22 112.30(15) yes . . .
C17 Ru1 C23 126.14(14) yes . . .
C17 Ru1 C24 159.88(12) yes . . .
C17 Ru1 C25 160.30(16) yes . . .
C18 Ru1 C19 38.05(14) yes . . .
C18 Ru1 C20 63.63(13) yes . . .
C18 Ru1 C21 160.81(17) yes . . .
C18 Ru1 C22 127.90(14) yes . . .
C18 Ru1 C23 113.73(13) yes . . .
C18 Ru1 C24 127.11(15) yes . . .
C18 Ru1 C25 160.37(18) yes . . .
C19 Ru1 C20 38.03(13) yes . . .
C19 Ru1 C21 159.06(14) yes . . .
C19 Ru1 C22 162.18(13) yes . . .
C19 Ru1 C23 128.42(15) yes . . .
C19 Ru1 C24 113.24(17) yes . . .
C19 Ru1 C25 126.49(16) yes . . .
C20 Ru1 C21 125.26(13) yes . . .
C20 Ru1 C22 158.27(15) yes . . .
C20 Ru1 C23 161.88(17) yes . . .
C20 Ru1 C24 127.19(16) yes . . .
C20 Ru1 C25 112.22(14) yes . . .
C21 Ru1 C22 37.75(14) yes . . .
C21 Ru1 C23 63.54(15) yes . . .
C21 Ru1 C24 63.85(17) yes . . .
C21 Ru1 C25 37.89(18) yes . . .
C22 Ru1 C23 38.12(17) yes . . .
C22 Ru1 C24 63.96(18) yes . . .
C22 Ru1 C25 63.39(16) yes . . .
C23 Ru1 C24 38.33(16) yes . . .
C23 Ru1 C25 63.67(14) yes . . .
C24 Ru1 C25 38.22(16) yes . . .
C49 Ru2 C50 38.53(14) yes . . .
C49 Ru2 C51 64.40(14) yes . . .
C49 Ru2 C52 64.19(13) yes . . .
C49 Ru2 C53 38.48(12) yes . . .
C49 Ru2 C54 111.08(19) yes . . .
C49 Ru2 C55 126.50(17) yes . . .
C49 Ru2 C56 160.34(16) yes . . .
C49 Ru2 C57 159.50(17) yes . . .
C49 Ru2 C58 125.13(18) yes . . .
C50 Ru2 C51 38.07(14) yes . . .
C50 Ru2 C52 63.28(13) yes . . .
C50 Ru2 C53 63.71(13) yes . . .
C50 Ru2 C54 124.23(18) yes . . .
C50 Ru2 C55 111.87(16) yes . . .
C50 Ru2 C56 127.55(16) yes . . .
C50 Ru2 C57 161.69(18) yes . . .
C50 Ru2 C58 158.2(2) yes . . .
C51 Ru2 C52 37.57(14) yes . . .
C51 Ru2 C53 63.58(15) yes . . .
C51 Ru2 C54 157.39(19) yes . . .
C51 Ru2 C55 125.27(19) yes . . .
C51 Ru2 C56 113.85(17) yes . . .
C51 Ru2 C57 129.28(17) yes . . .
C51 Ru2 C58 162.7(2) yes . . .
C52 Ru2 C53 38.07(15) yes . . .
C52 Ru2 C54 163.1(2) yes . . .
C52 Ru2 C55 158.5(2) yes . . .
C52 Ru2 C56 127.61(18) yes . . .
C52 Ru2 C57 115.60(15) yes . . .
C52 Ru2 C58 129.34(18) yes . . .
C53 Ru2 C54 128.0(2) yes . . .
C53 Ru2 C55 161.47(19) yes . . .
C53 Ru2 C56 160.46(17) yes . . .
C53 Ru2 C57 127.99(15) yes . . .
C53 Ru2 C58 113.53(16) yes . . .
C54 Ru2 C55 37.6(3) yes . . .
C54 Ru2 C56 62.3(3) yes . . .
C54 Ru2 C57 62.6(2) yes . . .
C54 Ru2 C58 38.4(3) yes . . .
C55 Ru2 C56 36.7(2) yes . . .
C55 Ru2 C57 61.79(18) yes . . .
C55 Ru2 C58 63.2(2) yes . . .
C56 Ru2 C57 36.88(18) yes . . .
C56 Ru2 C58 62.59(18) yes . . .
C57 Ru2 C58 37.4(3) yes . . .
P1 Mo1 P2 157.05(4) yes . . .
P1 Mo1 N1 78.12(7) yes . . .
P1 Mo1 N2 90.00(8) yes . . .
P1 Mo1 N4 89.27(8) yes . . .
P1 Mo1 N6 103.88(8) yes . . .
P2 Mo1 N1 78.95(7) yes . . .
P2 Mo1 N2 91.55(9) yes . . .
P2 Mo1 N4 89.60(9) yes . . .
P2 Mo1 N6 99.00(8) yes . . .
N1 Mo1 N2 92.00(11) yes . . .
N1 Mo1 N4 89.06(11) yes . . .
N1 Mo1 N6 176.79(11) yes . . .
N2 Mo1 N4 178.56(13) yes . . .
N2 Mo1 N6 90.52(12) yes . . .
N4 Mo1 N6 88.45(11) yes . . .
P3 Mo2 P4 157.53(4) yes . . .
P3 Mo2 N7 99.96(8) yes . . .
P3 Mo2 N8 78.86(7) yes . . .
P3 Mo2 N9 89.79(9) yes . . .
P3 Mo2 N11 91.31(9) yes . . .
P4 Mo2 N7 102.48(8) yes . . .
P4 Mo2 N8 78.70(7) yes . . .
P4 Mo2 N9 90.23(8) yes . . .
P4 Mo2 N11 88.90(9) yes . . .
N7 Mo2 N8 174.30(10) yes . . .
N7 Mo2 N9 92.56(11) yes . . .
N7 Mo2 N11 86.86(11) yes . . .
N8 Mo2 N9 93.01(10) yes . . .
N8 Mo2 N11 87.59(11) yes . . .
N9 Mo2 N11 178.83(13) yes . . .
Mo1 P1 C1 122.40(11) yes . . .
Mo1 P1 C5 121.35(12) yes . . .
Mo1 P1 C9 94.34(10) yes . . .
C1 P1 C5 107.82(17) yes . . .
C1 P1 C9 103.20(15) yes . . .
C5 P1 C9 102.25(15) yes . . .
Mo1 P2 C15 96.02(10) yes . . .
Mo1 P2 C26 120.04(12) yes . . .
Mo1 P2 C30 122.46(11) yes . . .
C15 P2 C26 103.52(17) yes . . .
C15 P2 C30 102.06(15) yes . . .
C26 P2 C30 107.94(14) yes . . .
Mo2 P3 C34 120.17(12) yes . . .
Mo2 P3 C38 122.95(13) yes . . .
Mo2 P3 C42 95.83(11) yes . . .
C34 P3 C38 106.87(16) yes . . .
C34 P3 C42 103.34(17) yes . . .
C38 P3 C42 103.23(14) yes . . .
Mo2 P4 C48 95.42(11) yes . . .
Mo2 P4 C59 122.84(11) yes . . .
Mo2 P4 C63 120.64(11) yes . . .
C48 P4 C59 102.15(16) yes . . .
C48 P4 C63 102.52(16) yes . . .
C59 P4 C63 107.86(16) yes . . .
Mo1 N1 C10 122.2(3) yes . . .
Mo1 N1 C14 121.52(17) yes . . .
C10 N1 C14 116.0(3) yes . . .
Mo1 N2 N3 178.8(3) yes . . .
Mo1 N4 N5 179.4(3) yes . . .
Mo1 N6 N7 177.3(3) yes . . .
Mo2 N7 N6 174.3(3) yes . . .
Mo2 N8 C43 122.2(2) yes . . .
Mo2 N8 C47 120.7(2) yes . . .
C43 N8 C47 116.8(3) yes . . .
Mo2 N9 N10 177.2(3) yes . . .
Mo2 N11 N12 179.7(3) yes . . .
P1 C1 C2 107.5(3) yes . . .
P1 C1 C3 110.8(3) yes . . .
P1 C1 C4 114.2(3) yes . . .
C2 C1 C3 106.9(3) yes . . .
C2 C1 C4 106.7(3) yes . . .
C3 C1 C4 110.4(3) yes . . .
P1 C5 C6 109.3(3) yes . . .
P1 C5 C7 113.9(3) yes . . .
P1 C5 C8 109.3(3) yes . . .
C6 C5 C7 109.4(3) yes . . .
C6 C5 C8 108.1(4) yes . . .
C7 C5 C8 106.6(3) yes . . .
P1 C9 C10 110.0(2) yes . . .
N1 C10 C9 115.6(3) yes . . .
N1 C10 C11 122.7(4) yes . . .
C9 C10 C11 121.6(3) yes . . .
C10 C11 C12 121.4(3) yes . . .
C11 C12 C13 115.3(3) yes . . .
C11 C12 C16 122.3(3) yes . . .
C13 C12 C16 122.3(4) yes . . .
C12 C13 C14 122.3(4) yes . . .
N1 C14 C13 122.1(3) yes . . .
N1 C14 C15 116.2(3) yes . . .
C13 C14 C15 121.7(4) yes . . .
P2 C15 C14 112.2(3) yes . . .
Ru1 C16 C12 120.6(3) yes . . .
Ru1 C16 C17 70.55(19) yes . . .
Ru1 C16 C20 69.8(2) yes . . .
C12 C16 C17 126.1(4) yes . . .
C12 C16 C20 128.0(3) yes . . .
C17 C16 C20 105.8(3) yes . . .
Ru1 C17 C16 70.72(19) yes . . .
Ru1 C17 C18 71.4(2) yes . . .
C16 C17 C18 108.7(4) yes . . .
Ru1 C18 C17 70.84(19) yes . . .
Ru1 C18 C19 70.23(19) yes . . .
C17 C18 C19 108.1(3) yes . . .
Ru1 C19 C18 71.7(2) yes . . .
Ru1 C19 C20 70.6(2) yes . . .
C18 C19 C20 108.1(4) yes . . .
Ru1 C20 C16 71.56(19) yes . . .
Ru1 C20 C19 71.3(2) yes . . .
C16 C20 C19 109.2(3) yes . . .
Ru1 C21 C22 71.0(2) yes . . .
Ru1 C21 C25 70.7(3) yes . . .
C22 C21 C25 108.1(4) yes . . .
Ru1 C22 C21 71.3(3) yes . . .
Ru1 C22 C23 70.6(3) yes . . .
C21 C22 C23 108.1(4) yes . . .
Ru1 C23 C22 71.3(3) yes . . .
Ru1 C23 C24 71.4(3) yes . . .
C22 C23 C24 108.4(4) yes . . .
Ru1 C24 C23 70.3(3) yes . . .
Ru1 C24 C25 70.5(3) yes . . .
C23 C24 C25 106.7(4) yes . . .
Ru1 C25 C21 71.4(3) yes . . .
Ru1 C25 C24 71.3(3) yes . . .
C21 C25 C24 108.7(4) yes . . .
P2 C26 C27 107.3(3) yes . . .
P2 C26 C28 115.1(3) yes . . .
P2 C26 C29 109.4(3) yes . . .
C27 C26 C28 106.9(3) yes . . .
C27 C26 C29 109.0(3) yes . . .
C28 C26 C29 109.0(3) yes . . .
P2 C30 C31 107.9(2) yes . . .
P2 C30 C32 114.1(3) yes . . .
P2 C30 C33 109.6(3) yes . . .
C31 C30 C32 107.3(3) yes . . .
C31 C30 C33 107.3(3) yes . . .
C32 C30 C33 110.4(3) yes . . .
P3 C34 C35 108.1(3) yes . . .
P3 C34 C36 109.0(3) yes . . .
P3 C34 C37 115.3(3) yes . . .
C35 C34 C36 108.8(3) yes . . .
C35 C34 C37 106.8(4) yes . . .
C36 C34 C37 108.7(3) yes . . .
P3 C38 C39 107.2(3) yes . . .
P3 C38 C40 110.7(3) yes . . .
P3 C38 C41 114.6(3) yes . . .
C39 C38 C40 105.5(3) yes . . .
C39 C38 C41 106.3(3) yes . . .
C40 C38 C41 111.9(3) yes . . .
P3 C42 C43 110.8(2) yes . . .
N8 C43 C42 116.1(3) yes . . .
N8 C43 C44 122.2(3) yes . . .
C42 C43 C44 121.7(3) yes . . .
C43 C44 C45 121.5(4) yes . . .
C44 C45 C46 115.5(4) yes . . .
C44 C45 C49 122.8(4) yes . . .
C46 C45 C49 121.7(3) yes . . .
C45 C46 C47 122.3(3) yes . . .
N8 C47 C46 121.7(3) yes . . .
N8 C47 C48 117.2(3) yes . . .
C46 C47 C48 121.1(3) yes . . .
P4 C48 C47 111.9(3) yes . . .
Ru2 C49 C45 120.9(2) yes . . .
Ru2 C49 C50 69.9(2) yes . . .
Ru2 C49 C53 70.6(2) yes . . .
C45 C49 C50 127.4(3) yes . . .
C45 C49 C53 126.6(4) yes . . .
C50 C49 C53 105.9(4) yes . . .
Ru2 C50 C49 71.56(18) yes . . .
Ru2 C50 C51 71.95(19) yes . . .
C49 C50 C51 109.5(3) yes . . .
Ru2 C51 C50 69.98(18) yes . . .
Ru2 C51 C52 71.43(18) yes . . .
C50 C51 C52 107.7(4) yes . . .
Ru2 C52 C51 71.00(18) yes . . .
Ru2 C52 C53 70.48(18) yes . . .
C51 C52 C53 108.4(4) yes . . .
Ru2 C53 C49 70.89(19) yes . . .
Ru2 C53 C52 71.4(2) yes . . .
C49 C53 C52 108.6(4) yes . . .
Ru2 C54 C55 71.1(3) yes . . .
Ru2 C54 C58 71.6(3) yes . . .
C55 C54 C58 107.5(6) yes . . .
Ru2 C55 C54 71.2(3) yes . . .
Ru2 C55 C56 72.3(3) yes . . .
C54 C55 C56 108.8(5) yes . . .
Ru2 C56 C55 71.0(3) yes . . .
Ru2 C56 C57 71.6(3) yes . . .
C55 C56 C57 108.6(5) yes . . .
Ru2 C57 C56 71.6(3) yes . . .
Ru2 C57 C58 71.5(3) yes . . .
C56 C57 C58 109.4(5) yes . . .
Ru2 C58 C54 70.0(3) yes . . .
Ru2 C58 C57 71.1(3) yes . . .
C54 C58 C57 105.8(5) yes . . .
P4 C59 C60 115.2(3) yes . . .
P4 C59 C61 109.5(3) yes . . .
P4 C59 C62 107.4(3) yes . . .
C60 C59 C61 110.5(3) yes . . .
C60 C59 C62 106.7(3) yes . . .
C61 C59 C62 107.2(3) yes . . .
P4 C63 C64 115.5(3) yes . . .
P4 C63 C65 109.0(2) yes . . .
P4 C63 C66 107.4(3) yes . . .
C64 C63 C65 108.1(4) yes . . .
C64 C63 C66 107.2(3) yes . . .
C65 C63 C66 109.6(3) yes . . .
C67 C68 C69 97.5(11) yes . . .
C68 C69 C70 92.8(12) yes . . .
C69 C70 C71 93.6(13) yes . . .
C70 C71 C72 122.6(15) yes . . .
C1 C2 H1 110.410 no . . .
C1 C2 H2 108.294 no . . .
C1 C2 H3 109.784 no . . .
H1 C2 H2 109.446 no . . .
H1 C2 H3 109.446 no . . .
H2 C2 H3 109.440 no . . .
C1 C3 H4 110.386 no . . .
C1 C3 H5 108.969 no . . .
C1 C3 H6 109.133 no . . .
H4 C3 H5 109.453 no . . .
H4 C3 H6 109.449 no . . .
H5 C3 H6 109.434 no . . .
C1 C4 H7 109.372 no . . .
C1 C4 H8 108.606 no . . .
C1 C4 H9 110.520 no . . .
H7 C4 H8 109.433 no . . .
H7 C4 H9 109.452 no . . .
H8 C4 H9 109.440 no . . .
C5 C6 H10 111.160 no . . .
C5 C6 H11 109.362 no . . .
C5 C6 H12 107.964 no . . .
H10 C6 H11 109.433 no . . .
H10 C6 H12 109.448 no . . .
H11 C6 H12 109.445 no . . .
C5 C7 H13 111.061 no . . .
C5 C7 H14 110.088 no . . .
C5 C7 H15 107.318 no . . .
H13 C7 H14 109.447 no . . .
H13 C7 H15 109.444 no . . .
H14 C7 H15 109.446 no . . .
C5 C8 H16 111.376 no . . .
C5 C8 H17 107.627 no . . .
C5 C8 H18 109.481 no . . .
H16 C8 H17 109.444 no . . .
H16 C8 H18 109.437 no . . .
H17 C8 H18 109.441 no . . .
P1 C9 H19 116.983 no . . .
P1 C9 H20 115.089 no . . .
C10 C9 H19 104.540 no . . .
C10 C9 H20 101.316 no . . .
H19 C9 H20 107.326 no . . .
C10 C11 H21 118.989 no . . .
C12 C11 H21 119.522 no . . .
C12 C13 H22 118.851 no . . .
C14 C13 H22 118.832 no . . .
P2 C15 H23 117.009 no . . .
P2 C15 H24 119.811 no . . .
C14 C15 H23 98.543 no . . .
C14 C15 H24 100.518 no . . .
H23 C15 H24 105.554 no . . .
Ru1 C17 H25 122.422 no . . .
C16 C17 H25 124.474 no . . .
C18 C17 H25 126.785 no . . .
Ru1 C18 H26 129.634 no . . .
C17 C18 H26 124.506 no . . .
C19 C18 H26 127.031 no . . .
Ru1 C19 H27 117.885 no . . .
C18 C19 H27 125.866 no . . .
C20 C19 H27 125.613 no . . .
Ru1 C20 H28 124.863 no . . .
C16 C20 H28 124.009 no . . .
C19 C20 H28 126.767 no . . .
Ru1 C21 H29 125.059 no . . .
C22 C21 H29 124.290 no . . .
C25 C21 H29 127.598 no . . .
Ru1 C22 H30 125.295 no . . .
C21 C22 H30 125.891 no . . .
C23 C22 H30 126.013 no . . .
Ru1 C23 H31 122.914 no . . .
C22 C23 H31 124.962 no . . .
C24 C23 H31 126.639 no . . .
Ru1 C24 H32 123.335 no . . .
C23 C24 H32 126.381 no . . .
C25 C24 H32 126.921 no . . .
Ru1 C25 H33 121.950 no . . .
C21 C25 H33 124.662 no . . .
C24 C25 H33 126.571 no . . .
C26 C27 H34 110.506 no . . .
C26 C27 H35 108.619 no . . .
C26 C27 H36 109.365 no . . .
H34 C27 H35 109.436 no . . .
H34 C27 H36 109.450 no . . .
H35 C27 H36 109.445 no . . .
C26 C28 H37 109.013 no . . .
C26 C28 H38 107.717 no . . .
C26 C28 H39 111.753 no . . .
H37 C28 H38 109.442 no . . .
H37 C28 H39 109.434 no . . .
H38 C28 H39 109.443 no . . .
C26 C29 H40 109.087 no . . .
C26 C29 H41 109.961 no . . .
C26 C29 H42 109.445 no . . .
H40 C29 H41 109.447 no . . .
H40 C29 H42 109.438 no . . .
H41 C29 H42 109.447 no . . .
C30 C31 H43 108.312 no . . .
C30 C31 H44 110.892 no . . .
C30 C31 H45 109.278 no . . .
H43 C31 H44 109.444 no . . .
H43 C31 H45 109.447 no . . .
H44 C31 H45 109.443 no . . .
C30 C32 H46 110.259 no . . .
C30 C32 H47 109.518 no . . .
C30 C32 H48 108.726 no . . .
H46 C32 H47 109.434 no . . .
H46 C32 H48 109.447 no . . .
H47 C32 H48 109.441 no . . .
C30 C33 H49 106.415 no . . .
C30 C33 H50 111.362 no . . .
C30 C33 H51 110.678 no . . .
H49 C33 H50 109.444 no . . .
H49 C33 H51 109.441 no . . .
H50 C33 H51 109.441 no . . .
C34 C35 H52 110.826 no . . .
C34 C35 H53 108.190 no . . .
C34 C35 H54 109.473 no . . .
H52 C35 H53 109.445 no . . .
H52 C35 H54 109.445 no . . .
H53 C35 H54 109.438 no . . .
C34 C36 H55 109.756 no . . .
C34 C36 H56 108.543 no . . .
C34 C36 H57 110.198 no . . .
H55 C36 H56 109.449 no . . .
H55 C36 H57 109.441 no . . .
H56 C36 H57 109.436 no . . .
C34 C37 H58 108.034 no . . .
C34 C37 H59 109.899 no . . .
C34 C37 H60 110.547 no . . .
H58 C37 H59 109.444 no . . .
H58 C37 H60 109.444 no . . .
H59 C37 H60 109.449 no . . .
C38 C39 H61 111.227 no . . .
C38 C39 H62 107.956 no . . .
C38 C39 H63 109.307 no . . .
H61 C39 H62 109.441 no . . .
H61 C39 H63 109.440 no . . .
H62 C39 H63 109.440 no . . .
C38 C40 H64 110.558 no . . .
C38 C40 H65 107.696 no . . .
C38 C40 H66 110.240 no . . .
H64 C40 H65 109.442 no . . .
H64 C40 H66 109.439 no . . .
H65 C40 H66 109.437 no . . .
C38 C41 H67 106.513 no . . .
C38 C41 H68 110.563 no . . .
C38 C41 H69 111.385 no . . .
H67 C41 H68 109.441 no . . .
H67 C41 H69 109.444 no . . .
H68 C41 H69 109.437 no . . .
P3 C42 H70 118.720 no . . .
P3 C42 H71 119.647 no . . .
C43 C42 H70 98.743 no . . .
C43 C42 H71 100.400 no . . .
H70 C42 H71 105.149 no . . .
C43 C44 H72 119.223 no . . .
C45 C44 H72 119.276 no . . .
C45 C46 H73 117.966 no . . .
C47 C46 H73 119.750 no . . .
P4 C48 H74 118.464 no . . .
P4 C48 H75 117.881 no . . .
C47 C48 H74 99.469 no . . .
C47 C48 H75 100.608 no . . .
H74 C48 H75 105.581 no . . .
Ru2 C50 H76 122.379 no . . .
C49 C50 H76 124.898 no . . .
C51 C50 H76 125.620 no . . .
Ru2 C51 H77 124.416 no . . .
C50 C51 H77 126.341 no . . .
C52 C51 H77 125.965 no . . .
Ru2 C52 H78 124.448 no . . .
C51 C52 H78 126.982 no . . .
C53 C52 H78 124.630 no . . .
Ru2 C53 H79 121.860 no . . .
C49 C53 H79 124.636 no . . .
C52 C53 H79 126.771 no . . .
Ru2 C54 H80 121.950 no . . .
C55 C54 H80 125.695 no . . .
C58 C54 H80 126.826 no . . .
Ru2 C55 H81 123.640 no . . .
C54 C55 H81 125.715 no . . .
C56 C55 H81 125.449 no . . .
Ru2 C56 H82 125.247 no . . .
C55 C56 H82 126.998 no . . .
C57 C56 H82 124.392 no . . .
Ru2 C57 H83 120.744 no . . .
C56 C57 H83 126.703 no . . .
C58 C57 H83 123.841 no . . .
Ru2 C58 H84 123.594 no . . .
C54 C58 H84 125.723 no . . .
C57 C58 H84 128.520 no . . .
C59 C60 H85 109.541 no . . .
C59 C60 H86 107.875 no . . .
C59 C60 H87 111.080 no . . .
H85 C60 H86 109.439 no . . .
H85 C60 H87 109.434 no . . .
H86 C60 H87 109.443 no . . .
C59 C61 H88 111.715 no . . .
C59 C61 H89 107.021 no . . .
C59 C61 H90 109.723 no . . .
H88 C61 H89 109.442 no . . .
H88 C61 H90 109.447 no . . .
H89 C61 H90 109.443 no . . .
C59 C62 H91 108.422 no . . .
C59 C62 H92 108.998 no . . .
C59 C62 H93 111.066 no . . .
H91 C62 H92 109.444 no . . .
H91 C62 H93 109.445 no . . .
H92 C62 H93 109.442 no . . .
C63 C64 H94 111.368 no . . .
C63 C64 H95 107.156 no . . .
C63 C64 H96 109.944 no . . .
H94 C64 H95 109.452 no . . .
H94 C64 H96 109.446 no . . .
H95 C64 H96 109.432 no . . .
C63 C65 H97 108.948 no . . .
C63 C65 H98 107.886 no . . .
C63 C65 H99 111.650 no . . .
H97 C65 H98 109.441 no . . .
H97 C65 H99 109.437 no . . .
H98 C65 H99 109.442 no . . .
C63 C66 H100 108.669 no . . .
C63 C66 H101 109.543 no . . .
C63 C66 H102 110.284 no . . .
H100 C66 H101 109.439 no . . .
H100 C66 H102 109.438 no . . .
H101 C66 H102 109.451 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
C16 Ru1 C17 C16 0.00(15) no . . . .
C16 Ru1 C17 C18 -118.5(3) no . . . .
C17 Ru1 C16 C12 -121.1(4) no . . . .
C17 Ru1 C16 C17 0.00(16) no . . . .
C17 Ru1 C16 C20 115.9(3) no . . . .
C16 Ru1 C18 C17 37.64(14) no . . . .
C16 Ru1 C18 C19 -80.74(16) no . . . .
C18 Ru1 C16 C12 -157.8(3) no . . . .
C18 Ru1 C16 C17 -36.71(14) no . . . .
C18 Ru1 C16 C20 79.24(16) no . . . .
C16 Ru1 C19 C18 80.21(17) no . . . .
C16 Ru1 C19 C20 -37.42(14) no . . . .
C19 Ru1 C16 C12 159.8(3) no . . . .
C19 Ru1 C16 C17 -79.10(15) no . . . .
C19 Ru1 C16 C20 36.84(13) no . . . .
C16 Ru1 C20 C16 0.00(12) no . . . .
C16 Ru1 C20 C19 118.6(3) no . . . .
C20 Ru1 C16 C12 123.0(3) no . . . .
C20 Ru1 C16 C17 -115.9(3) no . . . .
C20 Ru1 C16 C20 0.00(14) no . . . .
C16 Ru1 C21 C22 -119.98(18) no . . . .
C16 Ru1 C21 C25 122.07(16) no . . . .
C21 Ru1 C16 C12 2.0(3) no . . . .
C21 Ru1 C16 C17 123.10(15) no . . . .
C21 Ru1 C16 C20 -120.96(15) no . . . .
C16 Ru1 C22 C21 79.3(2) no . . . .
C16 Ru1 C22 C23 -162.82(12) no . . . .
C22 Ru1 C16 C12 -38.0(3) no . . . .
C22 Ru1 C16 C17 83.05(17) no . . . .
C22 Ru1 C16 C20 -161.01(13) no . . . .
C16 Ru1 C23 C22 42.1(4) no . . . .
C16 Ru1 C23 C24 159.8(3) no . . . .
C23 Ru1 C16 C12 -68.2(4) no . . . .
C23 Ru1 C16 C17 52.9(4) no . . . .
C23 Ru1 C16 C20 168.9(3) no . . . .
C16 Ru1 C25 C21 -77.6(2) no . . . .
C16 Ru1 C25 C24 164.23(14) no . . . .
C25 Ru1 C16 C12 41.9(3) no . . . .
C25 Ru1 C16 C17 162.99(17) no . . . .
C25 Ru1 C16 C20 -81.1(2) no . . . .
C17 Ru1 C18 C17 0.00(14) no . . . .
C17 Ru1 C18 C19 -118.4(3) no . . . .
C18 Ru1 C17 C16 118.5(3) no . . . .
C18 Ru1 C17 C18 0.00(15) no . . . .
C17 Ru1 C19 C18 36.95(14) no . . . .
C17 Ru1 C19 C20 -80.68(17) no . . . .
C19 Ru1 C17 C16 81.22(16) no . . . .
C19 Ru1 C17 C18 -37.23(13) no . . . .
C17 Ru1 C20 C16 -38.76(13) no . . . .
C17 Ru1 C20 C19 79.83(17) no . . . .
C20 Ru1 C17 C16 38.66(14) no . . . .
C20 Ru1 C17 C18 -79.79(16) no . . . .
C17 Ru1 C21 C22 -79.2(3) no . . . .
C17 Ru1 C21 C25 162.82(12) no . . . .
C21 Ru1 C17 C16 -77.3(2) no . . . .
C21 Ru1 C17 C18 164.25(14) no . . . .
C17 Ru1 C22 C21 121.50(17) no . . . .
C17 Ru1 C22 C23 -120.66(16) no . . . .
C22 Ru1 C17 C16 -117.85(16) no . . . .
C22 Ru1 C17 C18 123.70(15) no . . . .
C17 Ru1 C23 C22 80.24(19) no . . . .
C17 Ru1 C23 C24 -162.01(14) no . . . .
C23 Ru1 C17 C16 -158.96(16) no . . . .
C23 Ru1 C17 C18 82.6(2) no . . . .
C17 Ru1 C24 C23 46.5(6) no . . . .
C17 Ru1 C24 C25 163.2(4) no . . . .
C24 Ru1 C17 C16 167.2(4) no . . . .
C24 Ru1 C17 C18 48.8(5) no . . . .
C18 Ru1 C19 C18 0.00(17) no . . . .
C18 Ru1 C19 C20 -117.6(3) no . . . .
C19 Ru1 C18 C17 118.4(3) no . . . .
C19 Ru1 C18 C19 0.00(16) no . . . .
C18 Ru1 C20 C16 -81.03(18) no . . . .
C18 Ru1 C20 C19 37.56(16) no . . . .
C20 Ru1 C18 C17 80.84(17) no . . . .
C20 Ru1 C18 C19 -37.53(16) no . . . .
C18 Ru1 C22 C21 161.72(16) no . . . .
C18 Ru1 C22 C23 -80.4(3) no . . . .
C22 Ru1 C18 C17 -77.3(3) no . . . .
C22 Ru1 C18 C19 164.33(17) no . . . .
C18 Ru1 C23 C22 121.79(16) no . . . .
C18 Ru1 C23 C24 -120.45(16) no . . . .
C23 Ru1 C18 C17 -118.97(17) no . . . .
C23 Ru1 C18 C19 122.65(17) no . . . .
C18 Ru1 C24 C23 81.8(3) no . . . .
C18 Ru1 C24 C25 -161.49(14) no . . . .
C24 Ru1 C18 C17 -161.07(15) no . . . .
C24 Ru1 C18 C19 80.6(2) no . . . .
C19 Ru1 C20 C16 -118.6(3) no . . . .
C19 Ru1 C20 C19 0.00(18) no . . . .
C20 Ru1 C19 C18 117.6(3) no . . . .
C20 Ru1 C19 C20 0.00(18) no . . . .
C19 Ru1 C21 C22 167.5(4) no . . . .
C19 Ru1 C21 C25 49.5(6) no . . . .
C21 Ru1 C19 C18 161.6(4) no . . . .
C21 Ru1 C19 C20 44.0(6) no . . . .
C19 Ru1 C23 C22 163.27(15) no . . . .
C19 Ru1 C23 C24 -79.0(2) no . . . .
C23 Ru1 C19 C18 -79.6(3) no . . . .
C23 Ru1 C19 C20 162.74(16) no . . . .
C19 Ru1 C24 C23 123.18(16) no . . . .
C19 Ru1 C24 C25 -120.06(17) no . . . .
C24 Ru1 C19 C18 -121.12(16) no . . . .
C24 Ru1 C19 C20 121.25(16) no . . . .
C19 Ru1 C25 C21 -160.24(13) no . . . .
C19 Ru1 C25 C24 81.6(2) no . . . .
C25 Ru1 C19 C18 -162.89(16) no . . . .
C25 Ru1 C19 C20 79.5(3) no . . . .
C20 Ru1 C21 C22 -160.95(17) no . . . .
C20 Ru1 C21 C25 81.1(3) no . . . .
C21 Ru1 C20 C16 79.1(3) no . . . .
C21 Ru1 C20 C19 -162.32(17) no . . . .
C20 Ru1 C22 C21 46.1(5) no . . . .
C20 Ru1 C22 C23 163.9(4) no . . . .
C22 Ru1 C20 C16 46.4(5) no . . . .
C22 Ru1 C20 C19 165.0(4) no . . . .
C20 Ru1 C24 C23 164.56(13) no . . . .
C20 Ru1 C24 C25 -78.7(3) no . . . .
C24 Ru1 C20 C16 160.98(14) no . . . .
C24 Ru1 C20 C19 -80.4(2) no . . . .
C20 Ru1 C25 C21 -119.37(17) no . . . .
C20 Ru1 C25 C24 122.46(17) no . . . .
C25 Ru1 C20 C16 120.04(18) no . . . .
C25 Ru1 C20 C19 -121.37(19) no . . . .
C21 Ru1 C22 C21 -0.0(3) no . . . .
C21 Ru1 C22 C23 117.8(4) no . . . .
C22 Ru1 C21 C22 0.0(2) no . . . .
C22 Ru1 C21 C25 -117.9(4) no . . . .
C21 Ru1 C23 C22 -37.21(16) no . . . .
C21 Ru1 C23 C24 80.55(18) no . . . .
C23 Ru1 C21 C22 37.57(18) no . . . .
C23 Ru1 C21 C25 -80.4(2) no . . . .
C21 Ru1 C24 C23 -79.67(19) no . . . .
C21 Ru1 C24 C25 37.09(16) no . . . .
C24 Ru1 C21 C22 80.5(2) no . . . .
C24 Ru1 C21 C25 -37.42(16) no . . . .
C21 Ru1 C25 C21 0.00(17) no . . . .
C21 Ru1 C25 C24 -118.2(3) no . . . .
C25 Ru1 C21 C22 117.9(4) no . . . .
C25 Ru1 C21 C25 0.00(18) no . . . .
C22 Ru1 C23 C22 0.00(16) no . . . .
C22 Ru1 C23 C24 117.8(3) no . . . .
C23 Ru1 C22 C21 -117.8(3) no . . . .
C23 Ru1 C22 C23 0.00(17) no . . . .
C22 Ru1 C24 C23 -37.44(15) no . . . .
C22 Ru1 C24 C25 79.32(19) no . . . .
C24 Ru1 C22 C21 -80.20(19) no . . . .
C24 Ru1 C22 C23 37.64(15) no . . . .
C22 Ru1 C25 C21 37.22(16) no . . . .
C22 Ru1 C25 C24 -80.94(19) no . . . .
C25 Ru1 C22 C21 -37.35(19) no . . . .
C25 Ru1 C22 C23 80.5(2) no . . . .
C23 Ru1 C24 C23 0.00(17) no . . . .
C23 Ru1 C24 C25 116.8(3) no . . . .
C24 Ru1 C23 C22 -117.8(3) no . . . .
C24 Ru1 C23 C24 0.00(18) no . . . .
C23 Ru1 C25 C21 80.01(19) no . . . .
C23 Ru1 C25 C24 -38.16(17) no . . . .
C25 Ru1 C23 C22 -79.70(19) no . . . .
C25 Ru1 C23 C24 38.05(17) no . . . .
C24 Ru1 C25 C21 118.2(3) no . . . .
C24 Ru1 C25 C24 0.00(19) no . . . .
C25 Ru1 C24 C23 -116.8(4) no . . . .
C25 Ru1 C24 C25 0.00(19) no . . . .
C49 Ru2 C50 C49 0.00(13) no . . . .
C49 Ru2 C50 C51 118.6(3) no . . . .
C50 Ru2 C49 C45 122.4(3) no . . . .
C50 Ru2 C49 C50 0.00(14) no . . . .
C50 Ru2 C49 C53 -115.9(3) no . . . .
C49 Ru2 C51 C50 -37.34(14) no . . . .
C49 Ru2 C51 C52 80.28(17) no . . . .
C51 Ru2 C49 C45 159.3(3) no . . . .
C51 Ru2 C49 C50 36.90(13) no . . . .
C51 Ru2 C49 C53 -79.04(15) no . . . .
C49 Ru2 C52 C51 -80.87(16) no . . . .
C49 Ru2 C52 C53 37.55(13) no . . . .
C52 Ru2 C49 C45 -158.8(3) no . . . .
C52 Ru2 C49 C50 78.78(15) no . . . .
C52 Ru2 C49 C53 -37.16(13) no . . . .
C49 Ru2 C53 C49 0.00(14) no . . . .
C49 Ru2 C53 C52 -118.1(3) no . . . .
C53 Ru2 C49 C45 -121.7(4) no . . . .
C53 Ru2 C49 C50 115.9(3) no . . . .
C53 Ru2 C49 C53 0.00(16) no . . . .
C49 Ru2 C54 C55 123.0(2) no . . . .
C49 Ru2 C54 C58 -120.4(2) no . . . .
C54 Ru2 C49 C45 3.4(3) no . . . .
C54 Ru2 C49 C50 -118.9(2) no . . . .
C54 Ru2 C49 C53 125.1(2) no . . . .
C49 Ru2 C55 C54 -76.9(3) no . . . .
C49 Ru2 C55 C56 165.34(15) no . . . .
C55 Ru2 C49 C45 43.0(4) no . . . .
C55 Ru2 C49 C50 -79.3(3) no . . . .
C55 Ru2 C49 C53 164.7(2) no . . . .
C49 Ru2 C57 C56 156.3(3) no . . . .
C49 Ru2 C57 C58 37.6(5) no . . . .
C57 Ru2 C49 C45 -64.4(5) no . . . .
C57 Ru2 C49 C50 173.2(4) no . . . .
C57 Ru2 C49 C53 57.3(5) no . . . .
C49 Ru2 C58 C54 79.6(3) no . . . .
C49 Ru2 C58 C57 -164.85(13) no . . . .
C58 Ru2 C49 C45 -37.5(4) no . . . .
C58 Ru2 C49 C50 -159.8(2) no . . . .
C58 Ru2 C49 C53 84.2(3) no . . . .
C50 Ru2 C51 C50 0.00(16) no . . . .
C50 Ru2 C51 C52 117.6(3) no . . . .
C51 Ru2 C50 C49 -118.6(3) no . . . .
C51 Ru2 C50 C51 0.00(17) no . . . .
C50 Ru2 C52 C51 -37.71(15) no . . . .
C50 Ru2 C52 C53 80.71(17) no . . . .
C52 Ru2 C50 C49 -81.36(16) no . . . .
C52 Ru2 C50 C51 37.22(15) no . . . .
C50 Ru2 C53 C49 38.67(14) no . . . .
C50 Ru2 C53 C52 -79.47(16) no . . . .
C53 Ru2 C50 C49 -38.61(14) no . . . .
C53 Ru2 C50 C51 79.96(16) no . . . .
C50 Ru2 C54 C55 81.7(3) no . . . .
C50 Ru2 C54 C58 -161.69(17) no . . . .
C54 Ru2 C50 C49 81.0(3) no . . . .
C54 Ru2 C50 C51 -160.4(3) no . . . .
C50 Ru2 C55 C54 -118.2(2) no . . . .
C50 Ru2 C55 C56 124.1(2) no . . . .
C55 Ru2 C50 C49 121.7(2) no . . . .
C55 Ru2 C50 C51 -119.8(2) no . . . .
C50 Ru2 C56 C55 -75.8(3) no . . . .
C50 Ru2 C56 C57 166.12(14) no . . . .
C56 Ru2 C50 C49 160.30(18) no . . . .
C56 Ru2 C50 C51 -81.1(3) no . . . .
C50 Ru2 C58 C54 44.3(5) no . . . .
C50 Ru2 C58 C57 159.8(3) no . . . .
C58 Ru2 C50 C49 49.3(5) no . . . .
C58 Ru2 C50 C51 167.9(4) no . . . .
C51 Ru2 C52 C51 0.00(18) no . . . .
C51 Ru2 C52 C53 118.4(3) no . . . .
C52 Ru2 C51 C50 -117.6(3) no . . . .
C52 Ru2 C51 C52 0.00(17) no . . . .
C51 Ru2 C53 C49 81.36(17) no . . . .
C51 Ru2 C53 C52 -36.78(14) no . . . .
C53 Ru2 C51 C50 -80.35(18) no . . . .
C53 Ru2 C51 C52 37.27(15) no . . . .
C51 Ru2 C54 C55 49.2(7) no . . . .
C51 Ru2 C54 C58 165.8(4) no . . . .
C54 Ru2 C51 C50 46.1(6) no . . . .
C54 Ru2 C51 C52 163.8(5) no . . . .
C51 Ru2 C55 C54 -159.13(16) no . . . .
C51 Ru2 C55 C56 83.1(3) no . . . .
C55 Ru2 C51 C50 80.6(3) no . . . .
C55 Ru2 C51 C52 -161.8(2) no . . . .
C51 Ru2 C56 C55 -117.60(18) no . . . .
C51 Ru2 C56 C57 124.35(18) no . . . .
C56 Ru2 C51 C50 121.1(2) no . . . .
C56 Ru2 C51 C52 -121.3(2) no . . . .
C51 Ru2 C57 C56 -77.3(3) no . . . .
C51 Ru2 C57 C58 164.02(14) no . . . .
C57 Ru2 C51 C50 160.87(17) no . . . .
C57 Ru2 C51 C52 -81.5(3) no . . . .
C52 Ru2 C53 C49 118.1(3) no . . . .
C52 Ru2 C53 C52 0.00(15) no . . . .
C53 Ru2 C52 C51 -118.4(3) no . . . .
C53 Ru2 C52 C53 0.00(15) no . . . .
C52 Ru2 C55 C54 169.5(3) no . . . .
C52 Ru2 C55 C56 51.7(6) no . . . .
C55 Ru2 C52 C51 44.2(5) no . . . .
C55 Ru2 C52 C53 162.7(4) no . . . .
C52 Ru2 C56 C55 -158.72(15) no . . . .
C52 Ru2 C56 C57 83.2(3) no . . . .
C56 Ru2 C52 C51 80.5(3) no . . . .
C56 Ru2 C52 C53 -161.03(17) no . . . .
C52 Ru2 C57 C56 -119.27(18) no . . . .
C52 Ru2 C57 C58 122.05(17) no . . . .
C57 Ru2 C52 C51 121.91(19) no . . . .
C57 Ru2 C52 C53 -119.67(19) no . . . .
C52 Ru2 C58 C54 163.23(16) no . . . .
C52 Ru2 C58 C57 -81.3(3) no . . . .
C58 Ru2 C52 C51 163.7(3) no . . . .
C58 Ru2 C52 C53 -77.9(3) no . . . .
C53 Ru2 C54 C55 163.18(15) no . . . .
C53 Ru2 C54 C58 -80.2(3) no . . . .
C54 Ru2 C53 C49 -75.6(3) no . . . .
C54 Ru2 C53 C52 166.3(2) no . . . .
C53 Ru2 C57 C56 -162.10(15) no . . . .
C53 Ru2 C57 C58 79.2(3) no . . . .
C57 Ru2 C53 C49 -158.05(18) no . . . .
C57 Ru2 C53 C52 83.8(3) no . . . .
C53 Ru2 C58 C54 122.10(18) no . . . .
C53 Ru2 C58 C57 -122.38(18) no . . . .
C58 Ru2 C53 C49 -117.4(3) no . . . .
C58 Ru2 C53 C52 124.4(3) no . . . .
C54 Ru2 C55 C54 -0.0(3) no . . . .
C54 Ru2 C55 C56 -117.8(4) no . . . .
C55 Ru2 C54 C55 0.0(3) no . . . .
C55 Ru2 C54 C58 116.6(5) no . . . .
C54 Ru2 C56 C55 37.6(3) no . . . .
C54 Ru2 C56 C57 -80.4(3) no . . . .
C56 Ru2 C54 C55 -36.7(2) no . . . .
C56 Ru2 C54 C58 79.9(3) no . . . .
C54 Ru2 C57 C56 79.5(3) no . . . .
C54 Ru2 C57 C58 -39.1(3) no . . . .
C57 Ru2 C54 C55 -78.5(3) no . . . .
C57 Ru2 C54 C58 38.1(3) no . . . .
C54 Ru2 C58 C54 0.0(3) no . . . .
C54 Ru2 C58 C57 115.5(4) no . . . .
C58 Ru2 C54 C55 -116.6(5) no . . . .
C58 Ru2 C54 C58 0.0(3) no . . . .
C55 Ru2 C56 C55 0.0(3) no . . . .
C55 Ru2 C56 C57 -118.0(4) no . . . .
C56 Ru2 C55 C54 117.8(4) no . . . .
C56 Ru2 C55 C56 0.0(2) no . . . .
C55 Ru2 C57 C56 36.8(3) no . . . .
C55 Ru2 C57 C58 -81.9(3) no . . . .
C57 Ru2 C55 C54 80.8(3) no . . . .
C57 Ru2 C55 C56 -36.9(2) no . . . .
C55 Ru2 C58 C54 -37.7(3) no . . . .
C55 Ru2 C58 C57 77.8(3) no . . . .
C58 Ru2 C55 C54 38.5(3) no . . . .
C58 Ru2 C55 C56 -79.3(3) no . . . .
C56 Ru2 C57 C56 0.0(3) no . . . .
C56 Ru2 C57 C58 -118.7(4) no . . . .
C57 Ru2 C56 C55 118.0(4) no . . . .
C57 Ru2 C56 C57 0.0(2) no . . . .
C56 Ru2 C58 C54 -79.1(3) no . . . .
C56 Ru2 C58 C57 36.4(2) no . . . .
C58 Ru2 C56 C55 81.2(3) no . . . .
C58 Ru2 C56 C57 -36.9(3) no . . . .
C57 Ru2 C58 C54 -115.5(4) no . . . .
C57 Ru2 C58 C57 0.00(19) no . . . .
C58 Ru2 C57 C56 118.7(4) no . . . .
C58 Ru2 C57 C58 0.0(3) no . . . .
P1 Mo1 P2 C15 27.72(10) no . . . .
P1 Mo1 P2 C26 -81.70(10) no . . . .
P1 Mo1 P2 C30 136.15(7) no . . . .
P2 Mo1 P1 C1 141.62(8) no . . . .
P2 Mo1 P1 C5 -74.19(10) no . . . .
P2 Mo1 P1 C9 32.99(10) no . . . .
P1 Mo1 N1 C10 -19.95(15) no . . . .
P1 Mo1 N1 C14 154.07(17) no . . . .
N1 Mo1 P1 C1 139.68(9) no . . . .
N1 Mo1 P1 C5 -76.13(9) no . . . .
N1 Mo1 P1 C9 31.05(8) no . . . .
N2 Mo1 P1 C1 47.63(10) no . . . .
N2 Mo1 P1 C5 -168.18(10) no . . . .
N2 Mo1 P1 C9 -61.00(10) no . . . .
N4 Mo1 P1 C1 -131.12(10) no . . . .
N4 Mo1 P1 C5 13.06(10) no . . . .
N4 Mo1 P1 C9 120.25(10) no . . . .
N6 Mo1 P1 C1 -42.90(9) no . . . .
N6 Mo1 P1 C5 101.29(9) no . . . .
N6 Mo1 P1 C9 -151.53(9) no . . . .
P2 Mo1 N1 C10 160.82(18) no . . . .
P2 Mo1 N1 C14 -25.16(15) no . . . .
N1 Mo1 P2 C15 29.66(8) no . . . .
N1 Mo1 P2 C26 -79.76(8) no . . . .
N1 Mo1 P2 C30 138.09(9) no . . . .
N2 Mo1 P2 C15 121.40(9) no . . . .
N2 Mo1 P2 C26 11.98(9) no . . . .
N2 Mo1 P2 C30 -130.17(9) no . . . .
N4 Mo1 P2 C15 -59.47(9) no . . . .
N4 Mo1 P2 C26 -168.89(9) no . . . .
N4 Mo1 P2 C30 48.96(9) no . . . .
N6 Mo1 P2 C15 -147.83(8) no . . . .
N6 Mo1 P2 C26 102.75(9) no . . . .
N6 Mo1 P2 C30 -39.40(10) no . . . .
N2 Mo1 N1 C10 69.64(18) no . . . .
N2 Mo1 N1 C14 -116.35(18) no . . . .
N4 Mo1 N1 C10 -109.40(18) no . . . .
N4 Mo1 N1 C14 64.61(18) no . . . .
P3 Mo2 P4 C48 -33.43(10) no . . . .
P3 Mo2 P4 C59 -141.66(7) no . . . .
P3 Mo2 P4 C63 74.58(11) no . . . .
P4 Mo2 P3 C34 83.76(9) no . . . .
P4 Mo2 P3 C38 -135.27(8) no . . . .
P4 Mo2 P3 C42 -25.36(10) no . . . .
N7 Mo2 P3 C34 -93.58(9) no . . . .
N7 Mo2 P3 C38 47.39(8) no . . . .
N7 Mo2 P3 C42 157.29(8) no . . . .
P3 Mo2 N8 C43 18.23(16) no . . . .
P3 Mo2 N8 C47 -155.49(17) no . . . .
N8 Mo2 P3 C34 80.75(8) no . . . .
N8 Mo2 P3 C38 -138.28(8) no . . . .
N8 Mo2 P3 C42 -28.38(7) no . . . .
N9 Mo2 P3 C34 173.85(9) no . . . .
N9 Mo2 P3 C38 -45.18(9) no . . . .
N9 Mo2 P3 C42 64.72(8) no . . . .
N11 Mo2 P3 C34 -6.54(9) no . . . .
N11 Mo2 P3 C38 134.43(9) no . . . .
N11 Mo2 P3 C42 -115.67(9) no . . . .
N7 Mo2 P4 C48 143.89(8) no . . . .
N7 Mo2 P4 C59 35.66(10) no . . . .
N7 Mo2 P4 C63 -108.10(9) no . . . .
P4 Mo2 N8 C43 -160.60(18) no . . . .
P4 Mo2 N8 C47 25.68(15) no . . . .
N8 Mo2 P4 C48 -30.42(7) no . . . .
N8 Mo2 P4 C59 -138.64(9) no . . . .
N8 Mo2 P4 C63 77.60(8) no . . . .
N9 Mo2 P4 C48 -123.44(9) no . . . .
N9 Mo2 P4 C59 128.34(10) no . . . .
N9 Mo2 P4 C63 -15.42(10) no . . . .
N11 Mo2 P4 C48 57.35(9) no . . . .
N11 Mo2 P4 C59 -50.88(10) no . . . .
N11 Mo2 P4 C63 165.36(10) no . . . .
N9 Mo2 N8 C43 -70.97(18) no . . . .
N9 Mo2 N8 C47 115.31(18) no . . . .
N11 Mo2 N8 C43 110.04(19) no . . . .
N11 Mo2 N8 C47 -63.68(18) no . . . .
Mo1 P1 C1 C2 -19.2(3) no . . . .
Mo1 P1 C1 C3 97.29(18) no . . . .
Mo1 P1 C1 C4 -137.34(15) no . . . .
Mo1 P1 C5 C6 -69.4(3) no . . . .
Mo1 P1 C5 C7 167.89(15) no . . . .
Mo1 P1 C5 C8 48.8(2) no . . . .
Mo1 P1 C9 C10 -44.76(17) no . . . .
C1 P1 C5 C6 79.3(3) no . . . .
C1 P1 C5 C7 -43.4(3) no . . . .
C1 P1 C5 C8 -162.49(17) no . . . .
C5 P1 C1 C2 -167.55(17) no . . . .
C5 P1 C1 C3 -51.0(2) no . . . .
C5 P1 C1 C4 74.3(3) no . . . .
C1 P1 C9 C10 -169.49(17) no . . . .
C9 P1 C1 C2 84.73(19) no . . . .
C9 P1 C1 C3 -158.77(17) no . . . .
C9 P1 C1 C4 -33.4(3) no . . . .
C5 P1 C9 C10 78.6(2) no . . . .
C9 P1 C5 C6 -172.3(2) no . . . .
C9 P1 C5 C7 65.0(3) no . . . .
C9 P1 C5 C8 -54.1(2) no . . . .
Mo1 P2 C15 C14 -37.86(19) no . . . .
Mo1 P2 C26 C27 52.6(3) no . . . .
Mo1 P2 C26 C28 171.44(13) no . . . .
Mo1 P2 C26 C29 -65.46(18) no . . . .
Mo1 P2 C30 C31 -22.9(3) no . . . .
Mo1 P2 C30 C32 -142.00(14) no . . . .
Mo1 P2 C30 C33 93.59(18) no . . . .
C15 P2 C26 C27 -52.7(3) no . . . .
C15 P2 C26 C28 66.2(3) no . . . .
C15 P2 C26 C29 -170.75(17) no . . . .
C26 P2 C15 C14 85.0(2) no . . . .
C15 P2 C30 C31 82.3(3) no . . . .
C15 P2 C30 C32 -36.7(3) no . . . .
C15 P2 C30 C33 -161.16(19) no . . . .
C30 P2 C15 C14 -162.92(19) no . . . .
C26 P2 C30 C31 -169.0(2) no . . . .
C26 P2 C30 C32 71.9(3) no . . . .
C26 P2 C30 C33 -52.5(3) no . . . .
C30 P2 C26 C27 -160.4(2) no . . . .
C30 P2 C26 C28 -41.5(3) no . . . .
C30 P2 C26 C29 81.6(3) no . . . .
Mo2 P3 C34 C35 -54.7(3) no . . . .
Mo2 P3 C34 C36 63.4(3) no . . . .
Mo2 P3 C34 C37 -174.10(14) no . . . .
Mo2 P3 C38 C39 21.3(2) no . . . .
Mo2 P3 C38 C40 -93.3(3) no . . . .
Mo2 P3 C38 C41 138.97(16) no . . . .
Mo2 P3 C42 C43 41.0(2) no . . . .
C34 P3 C38 C39 166.60(17) no . . . .
C34 P3 C38 C40 52.0(3) no . . . .
C34 P3 C38 C41 -75.7(3) no . . . .
C38 P3 C34 C35 158.80(19) no . . . .
C38 P3 C34 C36 -83.1(3) no . . . .
C38 P3 C34 C37 39.4(3) no . . . .
C34 P3 C42 C43 -81.9(3) no . . . .
C42 P3 C34 C35 50.3(3) no . . . .
C42 P3 C34 C36 168.36(19) no . . . .
C42 P3 C34 C37 -69.1(3) no . . . .
C38 P3 C42 C43 166.8(2) no . . . .
C42 P3 C38 C39 -84.8(2) no . . . .
C42 P3 C38 C40 160.6(3) no . . . .
C42 P3 C38 C41 32.9(3) no . . . .
Mo2 P4 C48 C47 38.77(17) no . . . .
Mo2 P4 C59 C60 142.21(16) no . . . .
Mo2 P4 C59 C61 -92.60(19) no . . . .
Mo2 P4 C59 C62 23.5(3) no . . . .
Mo2 P4 C63 C64 -169.28(16) no . . . .
Mo2 P4 C63 C65 68.9(3) no . . . .
Mo2 P4 C63 C66 -49.8(3) no . . . .
C48 P4 C59 C60 37.5(3) no . . . .
C48 P4 C59 C61 162.69(18) no . . . .
C48 P4 C59 C62 -81.2(3) no . . . .
C59 P4 C48 C47 164.05(18) no . . . .
C48 P4 C63 C64 -65.2(3) no . . . .
C48 P4 C63 C65 172.98(18) no . . . .
C48 P4 C63 C66 54.3(2) no . . . .
C63 P4 C48 C47 -84.3(2) no . . . .
C59 P4 C63 C64 42.2(3) no . . . .
C59 P4 C63 C65 -79.7(3) no . . . .
C59 P4 C63 C66 161.63(18) no . . . .
C63 P4 C59 C60 -70.1(3) no . . . .
C63 P4 C59 C61 55.1(3) no . . . .
C63 P4 C59 C62 171.18(19) no . . . .
Mo1 N1 C10 C9 -5.2(4) no . . . .
Mo1 N1 C10 C11 171.04(18) no . . . .
Mo1 N1 C14 C13 -170.87(17) no . . . .
Mo1 N1 C14 C15 6.2(4) no . . . .
C10 N1 C14 C13 3.5(4) no . . . .
C10 N1 C14 C15 -179.4(3) no . . . .
C14 N1 C10 C9 -179.6(3) no . . . .
C14 N1 C10 C11 -3.3(4) no . . . .
Mo2 N8 C43 C42 4.9(4) no . . . .
Mo2 N8 C43 C44 -172.13(16) no . . . .
Mo2 N8 C47 C46 172.87(17) no . . . .
Mo2 N8 C47 C48 -6.3(4) no . . . .
C43 N8 C47 C46 -1.2(4) no . . . .
C43 N8 C47 C48 179.7(3) no . . . .
C47 N8 C43 C42 178.8(3) no . . . .
C47 N8 C43 C44 1.8(4) no . . . .
P1 C9 C10 N1 37.9(3) no . . . .
P1 C9 C10 C11 -138.4(3) no . . . .
N1 C10 C11 C12 -0.6(5) no . . . .
C9 C10 C11 C12 175.5(3) no . . . .
C10 C11 C12 C13 4.1(5) no . . . .
C10 C11 C12 C16 -173.0(3) no . . . .
C11 C12 C13 C14 -4.0(5) no . . . .
C11 C12 C16 Ru1 98.7(4) no . . . .
C11 C12 C16 C17 11.4(5) no . . . .
C11 C12 C16 C20 -174.0(3) no . . . .
C13 C12 C16 Ru1 -78.3(4) no . . . .
C13 C12 C16 C17 -165.6(3) no . . . .
C13 C12 C16 C20 9.0(5) no . . . .
C16 C12 C13 C14 173.2(3) no . . . .
C12 C13 C14 N1 0.1(5) no . . . .
C12 C13 C14 C15 -176.8(3) no . . . .
N1 C14 C15 P2 25.4(4) no . . . .
C13 C14 C15 P2 -157.5(3) no . . . .
Ru1 C16 C17 Ru1 0.0 no . . . .
Ru1 C16 C17 C18 61.62(19) no . . . .
Ru1 C16 C20 Ru1 0.0 no . . . .
Ru1 C16 C20 C19 -61.74(19) no . . . .
C12 C16 C17 Ru1 114.3(4) no . . . .
C12 C16 C17 C18 175.9(3) no . . . .
C12 C16 C20 Ru1 -113.7(4) no . . . .
C12 C16 C20 C19 -175.4(3) no . . . .
C17 C16 C20 Ru1 61.8(3) no . . . .
C17 C16 C20 C19 0.1(4) no . . . .
C20 C16 C17 Ru1 -61.3(3) no . . . .
C20 C16 C17 C18 0.3(4) no . . . .
Ru1 C17 C18 Ru1 0.0 no . . . .
Ru1 C17 C18 C19 60.6(2) no . . . .
C16 C17 C18 Ru1 -61.2(3) no . . . .
C16 C17 C18 C19 -0.6(4) no . . . .
Ru1 C18 C19 Ru1 0.000(11) no . . . .
Ru1 C18 C19 C20 61.6(2) no . . . .
C17 C18 C19 Ru1 -61.0(3) no . . . .
C17 C18 C19 C20 0.6(4) no . . . .
Ru1 C19 C20 Ru1 0.0 no . . . .
Ru1 C19 C20 C16 61.9(2) no . . . .
C18 C19 C20 Ru1 -62.3(3) no . . . .
C18 C19 C20 C16 -0.4(4) no . . . .
Ru1 C21 C22 Ru1 0.000(11) no . . . .
Ru1 C21 C22 C23 -61.3(2) no . . . .
Ru1 C21 C25 Ru1 0.0 no . . . .
Ru1 C21 C25 C24 61.8(3) no . . . .
C22 C21 C25 Ru1 -61.5(3) no . . . .
C22 C21 C25 C24 0.4(5) no . . . .
C25 C21 C22 Ru1 61.3(3) no . . . .
C25 C21 C22 C23 0.0(4) no . . . .
Ru1 C22 C23 Ru1 0.0 no . . . .
Ru1 C22 C23 C24 -62.1(2) no . . . .
C21 C22 C23 Ru1 61.7(3) no . . . .
C21 C22 C23 C24 -0.4(4) no . . . .
Ru1 C23 C24 Ru1 0.0 no . . . .
Ru1 C23 C24 C25 -61.5(3) no . . . .
C22 C23 C24 Ru1 62.1(3) no . . . .
C22 C23 C24 C25 0.6(4) no . . . .
Ru1 C24 C25 Ru1 0.0 no . . . .
Ru1 C24 C25 C21 -61.9(3) no . . . .
C23 C24 C25 Ru1 61.4(3) no . . . .
C23 C24 C25 C21 -0.6(5) no . . . .
P3 C42 C43 N8 -34.4(4) no . . . .
P3 C42 C43 C44 142.6(2) no . . . .
N8 C43 C44 C45 -0.4(5) no . . . .
C42 C43 C44 C45 -177.2(3) no . . . .
C43 C44 C45 C46 -1.7(4) no . . . .
C43 C44 C45 C49 177.1(3) no . . . .
C44 C45 C46 C47 2.3(5) no . . . .
C44 C45 C49 Ru2 -105.8(3) no . . . .
C44 C45 C49 C50 -18.5(5) no . . . .
C44 C45 C49 C53 166.4(3) no . . . .
C46 C45 C49 Ru2 72.9(4) no . . . .
C46 C45 C49 C50 160.2(3) no . . . .
C46 C45 C49 C53 -15.0(5) no . . . .
C49 C45 C46 C47 -176.5(3) no . . . .
C45 C46 C47 N8 -0.9(5) no . . . .
C45 C46 C47 C48 178.2(3) no . . . .
N8 C47 C48 P4 -26.3(4) no . . . .
C46 C47 C48 P4 154.5(3) no . . . .
Ru2 C49 C50 Ru2 0.0 no . . . .
Ru2 C49 C50 C51 -62.33(18) no . . . .
Ru2 C49 C53 Ru2 0.0 no . . . .
Ru2 C49 C53 C52 61.86(18) no . . . .
C45 C49 C50 Ru2 -114.1(3) no . . . .
C45 C49 C50 C51 -176.4(3) no . . . .
C45 C49 C53 Ru2 114.6(3) no . . . .
C45 C49 C53 C52 176.5(3) no . . . .
C50 C49 C53 Ru2 -61.4(2) no . . . .
C50 C49 C53 C52 0.5(3) no . . . .
C53 C49 C50 Ru2 61.9(2) no . . . .
C53 C49 C50 C51 -0.4(3) no . . . .
Ru2 C50 C51 Ru2 0.0 no . . . .
Ru2 C50 C51 C52 -61.83(18) no . . . .
C49 C50 C51 Ru2 62.1(2) no . . . .
C49 C50 C51 C52 0.3(4) no . . . .
Ru2 C51 C52 Ru2 0.0 no . . . .
Ru2 C51 C52 C53 -60.87(17) no . . . .
C50 C51 C52 Ru2 60.9(3) no . . . .
C50 C51 C52 C53 0.0(4) no . . . .
Ru2 C52 C53 Ru2 0.0 no . . . .
Ru2 C52 C53 C49 -61.51(17) no . . . .
C51 C52 C53 Ru2 61.2(3) no . . . .
C51 C52 C53 C49 -0.3(4) no . . . .
Ru2 C54 C55 Ru2 0.0 no . . . .
Ru2 C54 C55 C56 63.0(3) no . . . .
Ru2 C54 C58 Ru2 0.000(11) no . . . .
Ru2 C54 C58 C57 -62.5(3) no . . . .
C55 C54 C58 Ru2 62.5(3) no . . . .
C55 C54 C58 C57 0.0(4) no . . . .
C58 C54 C55 Ru2 -62.8(3) no . . . .
C58 C54 C55 C56 0.1(5) no . . . .
Ru2 C55 C56 Ru2 0.0 no . . . .
Ru2 C55 C56 C57 62.0(3) no . . . .
C54 C55 C56 Ru2 -62.3(3) no . . . .
C54 C55 C56 C57 -0.2(5) no . . . .
Ru2 C56 C57 Ru2 0.0 no . . . .
Ru2 C56 C57 C58 61.9(3) no . . . .
C55 C56 C57 Ru2 -61.7(3) no . . . .
C55 C56 C57 C58 0.2(4) no . . . .
Ru2 C57 C58 Ru2 0.0 no . . . .
Ru2 C57 C58 C54 61.8(2) no . . . .
C56 C57 C58 Ru2 -61.9(3) no . . . .
C56 C57 C58 C54 -0.2(4) no . . . .
C67 C68 C69 C70 177.3(8) no . . . .
C68 C69 C70 C71 169.6(10) no . . . .
C69 C70 C71 C72 -73(2) 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
N1 C8 3.370(5) no . .
N1 C12 2.835(5) no . .
N1 C27 3.366(4) no . .
N2 C2 3.119(5) no . .
N2 C9 3.288(4) no . .
N2 C10 3.544(5) no . .
N2 C26 3.498(5) no . .
N2 C27 3.358(5) no . .
N2 C29 3.346(5) no . .
N3 C2 3.271(5) no . .
N3 C27 3.486(6) no . .
N3 C29 3.335(5) no . .
N4 C5 3.512(4) no . .
N4 C6 3.434(5) no . .
N4 C8 3.353(4) no . .
N4 C14 3.400(5) no . .
N4 C15 3.257(5) no . .
N4 C31 3.089(4) no . .
N5 C6 3.412(5) no . .
N5 C8 3.444(5) no . .
N5 C31 3.224(5) no . .
N5 C61 3.553(5) no . .
N6 N11 3.583(5) no . .
N8 C35 3.421(5) no . .
N8 C45 2.835(5) no . .
N8 C66 3.335(5) no . .
N9 C39 3.049(5) no . .
N9 C42 3.356(5) no . .
N9 C43 3.587(5) no . .
N9 C63 3.506(5) no . .
N9 C65 3.388(5) no . .
N9 C66 3.368(5) no . .
N10 C39 3.191(5) no . .
N10 C65 3.318(5) no . .
N10 C66 3.478(5) no . .
N11 C34 3.495(5) no . .
N11 C35 3.335(6) no . .
N11 C36 3.355(5) no . .
N11 C47 3.342(4) no . .
N11 C48 3.207(4) no . .
N11 C62 3.116(5) no . .
N12 C35 3.443(6) no . .
N12 C36 3.392(5) no . .
N12 C62 3.247(6) no . .
C1 C7 3.356(6) no . .
C2 C9 3.560(6) no . .
C3 C5 3.357(6) no . .
C3 C6 3.304(7) no . .
C3 C7 3.562(6) no . .
C4 C7 3.332(6) no . .
C4 C9 3.124(6) no . .
C5 C10 3.489(5) no . .
C7 C9 3.412(5) no . .
C8 C9 3.195(5) no . .
C8 C10 3.060(5) no . .
C8 C11 3.452(5) no . .
C10 C13 2.704(5) no . .
C11 C14 2.718(4) no . .
C11 C17 3.063(5) no . .
C13 C20 3.090(5) no . .
C14 C27 3.198(5) no . .
C15 C27 3.161(5) no . .
C15 C28 3.481(5) no . .
C15 C31 3.501(5) no . .
C15 C32 3.112(4) no . .
C26 C33 3.352(5) no . .
C28 C30 3.370(5) no . .
C28 C32 3.313(5) no . .
C28 C33 3.567(6) no . .
C29 C33 3.326(5) no . .
C34 C40 3.338(6) no . .
C34 C43 3.567(5) no . .
C35 C42 3.148(5) no . .
C35 C43 3.105(5) no . .
C35 C44 3.567(5) no . .
C36 C40 3.342(6) no . .
C37 C38 3.326(7) no . .
C37 C40 3.500(7) no . .
C37 C41 3.345(6) no . .
C37 C42 3.511(6) no . .
C39 C42 3.566(5) no . .
C41 C42 3.135(5) no . .
C43 C46 2.715(5) no . .
C44 C47 2.725(5) no . .
C44 C50 3.117(6) no . .
C46 C53 3.068(6) no . .
C47 C63 3.599(6) no . .
C47 C66 3.162(5) no . .
C48 C60 3.146(5) no . .
C48 C62 3.491(5) no . .
C48 C64 3.452(6) no . .
C48 C66 3.165(5) no . .
C59 C64 3.378(5) no . .
C60 C64 3.312(5) no . .
C61 C63 3.372(5) no . .
C61 C65 3.302(5) no . .
C67 C70 3.488(19) no . .
C68 C71 3.22(3) no . .
C69 C72 2.80(2) no . .
N3 C11 3.486(4) no . 2_575
N5 C64 3.434(6) no . 2_665
N5 C65 3.586(5) no . 2_665
N10 C44 3.475(5) no . 2_666
N12 C7 3.435(6) no . 2_675
C7 N12 3.435(6) no . 2_675
C11 N3 3.486(4) no . 2_575
C22 C56 3.469(5) no . 2_675
C23 C56 3.599(6) no . 2_675
C39 C49 3.530(5) no . 2_666
C39 C50 3.598(5) no . 2_666
C44 N10 3.475(5) no . 2_666
C49 C39 3.530(5) no . 2_666
C50 C39 3.598(5) no . 2_666
C56 C22 3.469(5) no . 2_675
C56 C23 3.599(6) no . 2_675
C64 N5 3.434(6) no . 2_665
C65 N5 3.586(5) no . 2_665
Mo1 H2 3.3373 no . .
Mo1 H18 3.5006 no . .
Mo1 H20 3.3793 no . .
Mo1 H24 3.5505 no . .
Mo1 H36 3.4033 no . .
Mo1 H43 3.3540 no . .
Mo2 H53 3.4501 no . .
Mo2 H56 3.5733 no . .
Mo2 H63 3.3345 no . .
Mo2 H70 3.4738 no . .
Mo2 H74 3.5044 no . .
Mo2 H92 3.2986 no . .
Mo2 H100 3.4282 no . .
P1 H2 2.8529 no . .
P1 H3 2.9058 no . .
P1 H5 2.9850 no . .
P1 H6 2.9102 no . .
P1 H7 3.0176 no . .
P1 H8 3.0395 no . .
P1 H11 2.8713 no . .
P1 H12 2.9726 no . .
P1 H13 3.0704 no . .
P1 H14 3.0358 no . .
P1 H17 2.9362 no . .
P1 H18 2.9171 no . .
P2 H35 2.8881 no . .
P2 H36 2.8600 no . .
P2 H37 3.0729 no . .
P2 H38 3.0096 no . .
P2 H40 2.8965 no . .
P2 H41 2.9697 no . .
P2 H43 2.8755 no . .
P2 H44 2.8973 no . .
P2 H46 3.0490 no . .
P2 H47 3.0278 no . .
P2 H50 2.9943 no . .
P2 H51 2.9372 no . .
P3 H53 2.8677 no . .
P3 H54 2.9319 no . .
P3 H55 2.9823 no . .
P3 H56 2.8679 no . .
P3 H58 3.0311 no . .
P3 H59 3.0710 no . .
P3 H62 2.8867 no . .
P3 H63 2.8651 no . .
P3 H64 2.9164 no . .
P3 H65 2.9733 no . .
P3 H67 3.0365 no . .
P3 H68 3.0167 no . .
P4 H86 3.0543 no . .
P4 H87 3.0593 no . .
P4 H88 2.9187 no . .
P4 H89 2.9405 no . .
P4 H91 2.9098 no . .
P4 H92 2.8393 no . .
P4 H94 3.0795 no . .
P4 H95 3.0369 no . .
P4 H98 2.9561 no . .
P4 H99 2.9471 no . .
P4 H100 2.8837 no . .
P4 H101 2.9008 no . .
N1 H17 3.0779 no . .
N1 H18 2.9156 no . .
N1 H19 3.1970 no . .
N1 H20 2.7418 no . .
N1 H21 3.2294 no . .
N1 H22 3.2214 no . .
N1 H23 3.1084 no . .
N1 H24 2.8806 no . .
N1 H35 3.0964 no . .
N1 H36 2.8846 no . .
N2 H2 2.8241 no . .
N2 H3 2.6091 no . .
N2 H20 2.8517 no . .
N2 H36 2.5414 no . .
N2 H40 2.5229 no . .
N2 H64 3.4462 no . .
N3 H2 3.1339 no . .
N3 H3 2.5586 no . .
N3 H20 3.1437 no . .
N3 H36 2.6478 no . .
N3 H40 2.4431 no . .
N3 H64 3.1492 no . .
N4 H11 2.6399 no . .
N4 H18 2.5344 no . .
N4 H24 2.9901 no . .
N4 H43 2.8017 no . .
N4 H44 2.5849 no . .
N4 H88 3.3179 no . .
N5 H11 2.5655 no . .
N5 H18 2.5866 no . .
N5 H24 3.2380 no . .
N5 H43 3.0841 no . .
N5 H44 2.5174 no . .
N5 H88 2.9053 no . .
N5 H90 3.3159 no . .
N6 H2 2.9588 no . .
N6 H43 2.7954 no . .
N6 H51 3.4624 no . .
N6 H63 3.4207 no . .
N6 H92 3.0581 no . .
N7 H2 3.3649 no . .
N7 H43 3.0322 no . .
N7 H51 3.5076 no . .
N7 H63 2.9825 no . .
N7 H64 3.5388 no . .
N7 H92 2.8073 no . .
N8 H53 2.9127 no . .
N8 H54 3.1878 no . .
N8 H70 2.7611 no . .
N8 H71 3.1516 no . .
N8 H72 3.2290 no . .
N8 H73 3.2325 no . .
N8 H74 2.8497 no . .
N8 H75 3.1432 no . .
N8 H100 2.9046 no . .
N8 H101 3.0117 no . .
N9 H51 3.4345 no . .
N9 H62 2.5912 no . .
N9 H63 2.6956 no . .
N9 H70 3.0196 no . .
N9 H99 2.6062 no . .
N9 H100 2.5496 no . .
N10 H51 3.2296 no . .
N10 H62 2.5456 no . .
N10 H63 2.9754 no . .
N10 H70 3.3501 no . .
N10 H99 2.4449 no . .
N10 H100 2.6295 no . .
N11 H6 3.3770 no . .
N11 H53 2.5017 no . .
N11 H56 2.5326 no . .
N11 H74 2.8783 no . .
N11 H91 2.6804 no . .
N11 H92 2.7448 no . .
N12 H4 3.4862 no . .
N12 H6 2.8553 no . .
N12 H53 2.5842 no . .
N12 H56 2.5322 no . .
N12 H74 3.1032 no . .
N12 H91 2.5979 no . .
N12 H92 3.0326 no . .
C1 H12 3.2835 no . .
C1 H13 2.9614 no . .
C1 H14 3.5233 no . .
C1 H19 3.2602 no . .
C1 H20 3.1119 no . .
C2 H4 2.6173 no . .
C2 H5 3.2834 no . .
C2 H6 2.6253 no . .
C2 H7 2.6298 no . .
C2 H8 3.2876 no . .
C2 H9 2.6345 no . .
C2 H20 3.3270 no . .
C2 H55 3.5007 no . .
C2 H56 3.2940 no . .
C3 H1 2.6192 no . .
C3 H2 2.6106 no . .
C3 H3 3.2883 no . .
C3 H7 3.3323 no . .
C3 H8 2.7080 no . .
C3 H9 2.6790 no . .
C3 H12 2.5820 no . .
C3 H13 2.9304 no . .
C4 H1 2.6301 no . .
C4 H2 3.2873 no . .
C4 H3 2.6349 no . .
C4 H4 2.6800 no . .
C4 H5 2.7043 no . .
C4 H6 3.3335 no . .
C4 H13 2.8402 no . .
C4 H14 3.1913 no . .
C4 H19 3.0130 no . .
C4 H20 3.1922 no . .
C5 H5 2.9266 no . .
C5 H6 3.5057 no . .
C5 H8 3.3018 no . .
C5 H19 3.0065 no . .
C6 H5 2.7838 no . .
C6 H6 3.1520 no . .
C6 H13 2.7119 no . .
C6 H14 3.3432 no . .
C6 H15 2.6490 no . .
C6 H16 2.6883 no . .
C6 H17 3.3166 no . .
C6 H18 2.6854 no . .
C6 H92 3.5542 no . .
C6 H93 3.1117 no . .
C7 H5 2.8981 no . .
C7 H8 2.5986 no . .
C7 H10 2.7184 no . .
C7 H11 3.3382 no . .
C7 H12 2.6556 no . .
C7 H16 2.6554 no . .
C7 H17 2.6277 no . .
C7 H18 3.3130 no . .
C7 H19 3.0543 no . .
C8 H10 2.6492 no . .
C8 H11 2.7159 no . .
C8 H12 3.3194 no . .
C8 H13 3.3251 no . .
C8 H14 2.6571 no . .
C8 H15 2.5921 no . .
C8 H19 3.2356 no . .
C8 H29 3.1798 no . .
C9 H3 3.1833 no . .
C9 H7 2.6858 no . .
C9 H8 3.2549 no . .
C9 H14 2.9949 no . .
C9 H17 2.7127 no . .
C9 H18 3.4192 no . .
C9 H21 2.6595 no . .
C10 H17 2.4449 no . .
C10 H18 3.0077 no . .
C10 H36 3.5190 no . .
C11 H17 2.6012 no . .
C11 H18 3.5342 no . .
C11 H19 2.5016 no . .
C11 H20 2.9187 no . .
C11 H22 3.1986 no . .
C11 H25 2.8925 no . .
C12 H17 3.3346 no . .
C12 H25 2.8612 no . .
C12 H28 2.8805 no . .
C12 H29 3.5304 no . .
C13 H21 3.2034 no . .
C13 H23 2.4692 no . .
C13 H24 2.7370 no . .
C13 H28 2.9406 no . .
C13 H29 3.5993 no . .
C13 H35 3.1026 no . .
C14 H18 3.4174 no . .
C14 H35 2.5972 no . .
C14 H36 3.1096 no . .
C15 H22 2.6573 no . .
C15 H35 2.6728 no . .
C15 H36 3.3701 no . .
C15 H38 3.0286 no . .
C15 H44 3.1158 no . .
C15 H46 2.7049 no . .
C15 H47 3.2507 no . .
C16 H21 2.6664 no . .
C16 H22 2.6559 no . .
C16 H26 3.2149 no . .
C16 H27 3.2133 no . .
C17 H21 2.7646 no . .
C17 H27 3.1888 no . .
C17 H28 3.1945 no . .
C18 H28 3.1924 no . .
C19 H25 3.1952 no . .
C20 H22 2.7833 no . .
C20 H25 3.1951 no . .
C20 H26 3.1902 no . .
C21 H16 3.5686 no . .
C21 H31 3.1735 no . .
C21 H32 3.1965 no . .
C22 H32 3.1973 no . .
C22 H33 3.1680 no . .
C23 H29 3.1717 no . .
C23 H33 3.1814 no . .
C24 H29 3.1998 no . .
C24 H30 3.1967 no . .
C25 H30 3.1729 no . .
C25 H31 3.1817 no . .
C26 H23 2.9737 no . .
C26 H47 3.2618 no . .
C26 H50 2.9380 no . .
C26 H51 3.5592 no . .
C27 H23 3.0656 no . .
C27 H37 3.2996 no . .
C27 H38 2.6326 no . .
C27 H39 2.6489 no . .
C27 H40 2.6633 no . .
C27 H41 3.3220 no . .
C27 H42 2.6563 no . .
C28 H23 3.1137 no . .
C28 H34 2.6304 no . .
C28 H35 2.6364 no . .
C28 H36 3.3053 no . .
C28 H40 3.3307 no . .
C28 H41 2.7039 no . .
C28 H42 2.6553 no . .
C28 H47 2.5675 no . .
C28 H50 2.9264 no . .
C29 H34 2.6745 no . .
C29 H35 3.3131 no . .
C29 H36 2.6673 no . .
C29 H37 2.6799 no . .
C29 H38 3.3186 no . .
C29 H39 2.7094 no . .
C29 H50 2.7984 no . .
C29 H51 3.2346 no . .
C30 H23 3.3353 no . .
C30 H24 3.0719 no . .
C30 H37 2.9679 no . .
C30 H38 3.4701 no . .
C30 H41 3.3267 no . .
C31 H24 3.2832 no . .
C31 H46 2.6258 no . .
C31 H47 3.2904 no . .
C31 H48 2.6279 no . .
C31 H49 2.5846 no . .
C31 H50 3.3026 no . .
C31 H51 2.6333 no . .
C31 H88 3.4439 no . .
C32 H23 3.1384 no . .
C32 H24 3.1098 no . .
C32 H37 2.8357 no . .
C32 H38 3.1082 no . .
C32 H43 3.2842 no . .
C32 H44 2.6717 no . .
C32 H45 2.5946 no . .
C32 H49 2.6291 no . .
C32 H50 2.7412 no . .
C32 H51 3.3497 no . .
C33 H37 2.9160 no . .
C33 H41 2.6141 no . .
C33 H43 2.5851 no . .
C33 H44 3.3024 no . .
C33 H45 2.6336 no . .
C33 H46 3.3465 no . .
C33 H47 2.7305 no . .
C33 H48 2.6509 no . .
C33 H63 3.5442 no . .
C34 H64 3.4923 no . .
C34 H65 2.8999 no . .
C34 H67 3.2910 no . .
C34 H71 3.0380 no . .
C35 H55 3.3460 no . .
C35 H56 2.7020 no . .
C35 H57 2.6677 no . .
C35 H58 2.6352 no . .
C35 H59 3.3204 no . .
C35 H60 2.6458 no . .
C35 H71 3.1317 no . .
C36 H1 3.3356 no . .
C36 H2 3.3160 no . .
C36 H52 2.6944 no . .
C36 H53 2.6791 no . .
C36 H54 3.3447 no . .
C36 H58 3.3304 no . .
C36 H59 2.7025 no . .
C36 H60 2.6873 no . .
C36 H64 3.1739 no . .
C36 H65 2.8356 no . .
C37 H52 2.6517 no . .
C37 H53 3.3075 no . .
C37 H54 2.6625 no . .
C37 H55 2.6919 no . .
C37 H56 3.3335 no . .
C37 H57 2.6906 no . .
C37 H65 2.8082 no . .
C37 H67 2.6030 no . .
C37 H71 3.2064 no . .
C38 H55 3.3366 no . .
C38 H58 3.4500 no . .
C38 H59 2.9165 no . .
C38 H70 3.1507 no . .
C38 H71 3.3425 no . .
C39 H51 3.3556 no . .
C39 H64 2.6144 no . .
C39 H65 3.2590 no . .
C39 H66 2.5938 no . .
C39 H67 3.2674 no . .
C39 H68 2.6546 no . .
C39 H69 2.6250 no . .
C39 H70 3.3791 no . .
C40 H55 2.6419 no . .
C40 H59 2.8357 no . .
C40 H61 2.6170 no . .
C40 H62 3.2571 no . .
C40 H63 2.5962 no . .
C40 H67 2.6865 no . .
C40 H68 3.3448 no . .
C40 H69 2.7075 no . .
C41 H58 3.1430 no . .
C41 H59 2.8768 no . .
C41 H61 2.6288 no . .
C41 H62 2.6036 no . .
C41 H63 3.2864 no . .
C41 H64 3.3465 no . .
C41 H65 2.7061 no . .
C41 H66 2.6836 no . .
C41 H70 3.2007 no . .
C41 H71 3.1233 no . .
C42 H53 3.3300 no . .
C42 H54 2.6834 no . .
C42 H58 3.0867 no . .
C42 H62 3.1619 no . .
C42 H67 3.2826 no . .
C42 H68 2.6826 no . .
C42 H72 2.6731 no . .
C43 H53 2.9821 no . .
C43 H54 2.5404 no . .
C43 H100 3.5250 no . .
C44 H53 3.5653 no . .
C44 H54 2.7634 no . .
C44 H70 2.8444 no . .
C44 H71 2.4450 no . .
C44 H73 3.1989 no . .
C44 H76 2.9740 no . .
C45 H54 3.5722 no . .
C45 H76 2.8823 no . .
C45 H79 2.8662 no . .
C45 H80 3.4820 no . .
C46 H72 3.2054 no . .
C46 H74 2.7452 no . .
C46 H75 2.4630 no . .
C46 H79 2.9107 no . .
C46 H80 3.5466 no . .
C46 H101 2.9796 no . .
C47 H53 3.4671 no . .
C47 H100 3.1376 no . .
C47 H101 2.5241 no . .
C48 H73 2.6556 no . .
C48 H86 3.3255 no . .
C48 H87 2.7205 no . .
C48 H91 3.0906 no . .
C48 H94 3.0616 no . .
C48 H100 3.4149 no . .
C48 H101 2.6726 no . .
C49 H72 2.6819 no . .
C49 H73 2.6341 no . .
C49 H77 3.2172 no . .
C49 H78 3.2086 no . .
C50 H72 2.8426 no . .
C50 H78 3.1778 no . .
C50 H79 3.1790 no . .
C51 H79 3.1907 no . .
C52 H76 3.1722 no . .
C53 H73 2.7402 no . .
C53 H76 3.1808 no . .
C53 H77 3.1898 no . .
C54 H82 3.1364 no . .
C54 H83 3.1402 no . .
C55 H83 3.1163 no . .
C55 H84 3.1628 no . .
C56 H80 3.1290 no . .
C56 H84 3.1587 no . .
C57 H80 3.1478 no . .
C57 H81 3.1133 no . .
C58 H81 3.1662 no . .
C58 H82 3.1456 no . .
C59 H74 3.0811 no . .
C59 H75 3.3122 no . .
C59 H94 3.5424 no . .
C59 H95 2.9404 no . .
C59 H98 3.2709 no . .
C60 H74 3.1790 no . .
C60 H75 3.1277 no . .
C60 H88 3.3668 no . .
C60 H89 2.6924 no . .
C60 H90 2.6772 no . .
C60 H91 2.6203 no . .
C60 H92 3.3055 no . .
C60 H93 2.6587 no . .
C60 H94 3.1707 no . .
C60 H95 2.7890 no . .
C61 H85 2.6848 no . .
C61 H86 2.7004 no . .
C61 H87 3.3608 no . .
C61 H91 3.2988 no . .
C61 H92 2.6518 no . .
C61 H93 2.6452 no . .
C61 H95 2.9592 no . .
C61 H98 2.5653 no . .
C62 H6 3.5074 no . .
C62 H11 3.2150 no . .
C62 H12 3.4676 no . .
C62 H74 3.2571 no . .
C62 H85 2.6323 no . .
C62 H86 3.2961 no . .
C62 H87 2.6705 no . .
C62 H88 2.6779 no . .
C62 H89 3.2893 no . .
C62 H90 2.6421 no . .
C63 H75 2.9837 no . .
C63 H86 3.2589 no . .
C63 H88 3.5608 no . .
C63 H89 2.9147 no . .
C64 H75 3.0909 no . .
C64 H86 2.5710 no . .
C64 H89 2.9497 no . .
C64 H97 2.6380 no . .
C64 H98 2.6711 no . .
C64 H99 3.3464 no . .
C64 H100 3.3049 no . .
C64 H101 2.6802 no . .
C64 H102 2.6256 no . .
C65 H88 3.1973 no . .
C65 H89 2.7388 no . .
C65 H94 3.3490 no . .
C65 H95 2.6481 no . .
C65 H96 2.6543 no . .
C65 H100 2.6865 no . .
C65 H101 3.3616 no . .
C65 H102 2.7253 no . .
C66 H75 3.1262 no . .
C66 H94 2.6726 no . .
C66 H95 3.2968 no . .
C66 H96 2.6542 no . .
C66 H97 2.7044 no . .
C66 H98 3.3469 no . .
C66 H99 2.7432 no . .
H1 H4 2.4254 no . .
H1 H5 3.4979 no . .
H1 H6 2.8952 no . .
H1 H7 2.9026 no . .
H1 H8 3.5084 no . .
H1 H9 2.4482 no . .
H1 H55 3.1529 no . .
H1 H56 2.9804 no . .
H1 H57 3.3233 no . .
H2 H4 2.8798 no . .
H2 H5 3.4914 no . .
H2 H6 2.4247 no . .
H2 H7 3.5078 no . .
H2 H9 3.5114 no . .
H2 H55 3.0866 no . .
H2 H56 2.7260 no . .
H2 H64 3.5919 no . .
H3 H4 3.5012 no . .
H3 H6 3.5069 no . .
H3 H7 2.4482 no . .
H3 H8 3.5120 no . .
H3 H9 2.9112 no . .
H3 H20 2.7176 no . .
H4 H7 3.5464 no . .
H4 H8 2.9769 no . .
H4 H9 2.4951 no . .
H4 H12 3.4004 no . .
H4 H13 3.5233 no . .
H5 H7 3.5806 no . .
H5 H8 2.5524 no . .
H5 H9 2.9644 no . .
H5 H10 3.4347 no . .
H5 H11 3.3246 no . .
H5 H12 1.9958 no . .
H5 H13 2.1866 no . .
H5 H14 3.5273 no . .
H5 H15 3.5010 no . .
H6 H8 3.5811 no . .
H6 H9 3.5502 no . .
H6 H11 3.2413 no . .
H6 H12 2.4505 no . .
H6 H13 3.5536 no . .
H6 H91 3.3812 no . .
H6 H92 3.0471 no . .
H6 H93 3.5381 no . .
H7 H13 3.4404 no . .
H7 H14 3.3662 no . .
H7 H19 2.5347 no . .
H7 H20 2.5484 no . .
H8 H13 2.0600 no . .
H8 H14 2.4445 no . .
H8 H15 3.4464 no . .
H8 H19 2.9241 no . .
H8 H20 3.5538 no . .
H9 H13 3.4402 no . .
H10 H13 3.0106 no . .
H10 H14 3.5887 no . .
H10 H15 2.5039 no . .
H10 H16 2.4851 no . .
H10 H17 3.5270 no . .
H10 H18 2.9154 no . .
H10 H93 3.3582 no . .
H11 H13 3.5791 no . .
H11 H15 3.5317 no . .
H11 H16 3.0158 no . .
H11 H17 3.5761 no . .
H11 H18 2.5536 no . .
H11 H92 2.9042 no . .
H11 H93 2.6500 no . .
H12 H13 2.5039 no . .
H12 H14 3.5413 no . .
H12 H15 2.8964 no . .
H12 H16 3.5426 no . .
H12 H18 3.5712 no . .
H12 H92 3.3191 no . .
H12 H93 2.8591 no . .
H13 H16 3.5393 no . .
H13 H17 3.5218 no . .
H13 H19 3.4682 no . .
H14 H16 2.9267 no . .
H14 H17 2.4510 no . .
H14 H18 3.5383 no . .
H14 H19 2.4094 no . .
H15 H16 2.4114 no . .
H15 H17 2.8577 no . .
H15 H18 3.4744 no . .
H16 H29 2.9263 no . .
H16 H30 3.2044 no . .
H17 H19 2.6037 no . .
H17 H21 2.7502 no . .
H17 H29 3.1156 no . .
H17 H30 3.4801 no . .
H18 H29 2.9597 no . .
H19 H21 2.2934 no . .
H20 H21 3.0483 no . .
H21 H25 2.3434 no . .
H22 H23 2.3003 no . .
H22 H24 2.7837 no . .
H22 H28 2.3767 no . .
H22 H35 3.2911 no . .
H23 H35 2.3987 no . .
H23 H36 3.5084 no . .
H23 H37 3.5725 no . .
H23 H38 2.4476 no . .
H23 H46 2.7010 no . .
H23 H47 3.0383 no . .
H24 H44 2.6706 no . .
H24 H46 2.4741 no . .
H24 H47 3.4668 no . .
H25 H26 2.5002 no . .
H26 H27 2.5317 no . .
H27 H28 2.5113 no . .
H27 H32 3.5362 no . .
H28 H33 3.5727 no . .
H29 H30 2.4734 no . .
H29 H33 2.5041 no . .
H30 H31 2.4932 no . .
H31 H32 2.5288 no . .
H32 H33 2.5324 no . .
H34 H37 3.5089 no . .
H34 H38 2.9011 no . .
H34 H39 2.4531 no . .
H34 H40 2.9456 no . .
H34 H41 3.5523 no . .
H34 H42 2.4865 no . .
H35 H37 3.5149 no . .
H35 H38 2.4421 no . .
H35 H39 2.9117 no . .
H35 H40 3.5356 no . .
H35 H42 3.5303 no . .
H36 H38 3.5134 no . .
H36 H39 3.5320 no . .
H36 H40 2.4863 no . .
H36 H41 3.5469 no . .
H36 H42 2.9328 no . .
H37 H40 3.5628 no . .
H37 H41 2.5290 no . .
H37 H42 2.9255 no . .
H37 H46 3.4677 no . .
H37 H47 2.0619 no . .
H37 H48 3.4060 no . .
H37 H49 3.4853 no . .
H37 H50 2.1951 no . .
H37 H51 3.5709 no . .
H38 H41 3.5650 no . .
H38 H42 3.5286 no . .
H38 H46 3.3180 no . .
H38 H47 2.3497 no . .
H38 H50 3.5193 no . .
H39 H40 3.5761 no . .
H39 H41 3.0072 no . .
H39 H42 2.5088 no . .
H39 H47 3.3987 no . .
H39 H50 3.5555 no . .
H40 H50 3.3856 no . .
H40 H51 3.3952 no . .
H40 H63 3.4622 no . .
H40 H64 3.2655 no . .
H40 H66 3.4863 no . .
H41 H49 3.4531 no . .
H41 H50 2.0287 no . .
H41 H51 2.5107 no . .
H41 H61 3.1916 no . .
H41 H63 3.2329 no . .
H42 H50 3.4190 no . .
H43 H46 3.5191 no . .
H43 H48 3.4849 no . .
H43 H49 2.8220 no . .
H43 H50 3.4790 no . .
H43 H51 2.4003 no . .
H43 H88 2.9081 no . .
H43 H98 3.5867 no . .
H43 H99 3.3708 no . .
H44 H46 2.4855 no . .
H44 H47 3.5423 no . .
H44 H48 2.9600 no . .
H44 H49 3.4784 no . .
H44 H51 3.5148 no . .
H44 H88 3.3519 no . .
H45 H46 2.8452 no . .
H45 H47 3.4838 no . .
H45 H48 2.4051 no . .
H45 H49 2.4001 no . .
H45 H50 3.5152 no . .
H45 H51 2.9105 no . .
H45 H88 3.5424 no . .
H45 H98 3.3999 no . .
H45 H99 3.3233 no . .
H46 H49 3.4906 no . .
H47 H49 2.9520 no . .
H47 H50 2.6095 no . .
H48 H49 2.4047 no . .
H48 H50 2.9572 no . .
H48 H51 3.5208 no . .
H51 H61 3.4199 no . .
H51 H62 3.5426 no . .
H51 H63 2.6445 no . .
H52 H55 3.5643 no . .
H52 H56 2.9860 no . .
H52 H57 2.4948 no . .
H52 H58 2.9076 no . .
H52 H59 3.5369 no . .
H52 H60 2.4605 no . .
H52 H80 3.4730 no . .
H53 H55 3.5645 no . .
H53 H56 2.5150 no . .
H53 H57 2.9230 no . .
H53 H58 3.5123 no . .
H53 H60 3.5203 no . .
H53 H71 3.5471 no . .
H53 H80 3.3863 no . .
H54 H56 3.5733 no . .
H54 H57 3.5504 no . .
H54 H58 2.4606 no . .
H54 H59 3.5450 no . .
H54 H60 2.9271 no . .
H54 H71 2.4789 no . .
H54 H72 2.9082 no . .
H54 H80 3.4924 no . .
H55 H58 3.5661 no . .
H55 H59 2.5335 no . .
H55 H60 2.9604 no . .
H55 H64 2.4532 no . .
H55 H65 2.0979 no . .
H55 H66 3.4654 no . .
H56 H59 3.5729 no . .
H56 H60 3.5617 no . .
H56 H64 3.3382 no . .
H56 H65 3.4272 no . .
H57 H58 3.5571 no . .
H57 H59 2.9828 no . .
H57 H60 2.5158 no . .
H57 H65 3.4666 no . .
H58 H65 3.4021 no . .
H58 H67 2.3834 no . .
H58 H68 3.3302 no . .
H58 H71 2.5582 no . .
H59 H64 3.4487 no . .
H59 H65 2.0609 no . .
H59 H66 3.4262 no . .
H59 H67 2.1050 no . .
H59 H68 3.4869 no . .
H59 H69 3.4705 no . .
H60 H65 3.4336 no . .
H60 H67 3.4434 no . .
H61 H64 2.9016 no . .
H61 H65 3.4925 no . .
H61 H66 2.4197 no . .
H61 H67 3.4939 no . .
H61 H68 2.9332 no . .
H61 H69 2.4445 no . .
H62 H64 3.4888 no . .
H62 H66 3.4734 no . .
H62 H67 3.4783 no . .
H62 H68 2.4495 no . .
H62 H69 2.8784 no . .
H62 H70 2.7449 no . .
H63 H64 2.4196 no . .
H63 H65 3.4770 no . .
H63 H66 2.8642 no . .
H63 H68 3.5322 no . .
H63 H69 3.5109 no . .
H64 H67 3.5645 no . .
H64 H69 3.5796 no . .
H65 H67 2.5225 no . .
H65 H68 3.5773 no . .
H65 H69 2.9892 no . .
H66 H67 2.9488 no . .
H66 H68 3.5603 no . .
H66 H69 2.5208 no . .
H67 H70 3.5728 no . .
H67 H71 3.0544 no . .
H68 H70 2.5425 no . .
H68 H71 2.6199 no . .
H70 H72 2.9462 no . .
H71 H72 2.2543 no . .
H72 H76 2.4644 no . .
H73 H74 2.8055 no . .
H73 H75 2.3013 no . .
H73 H79 2.3408 no . .
H73 H101 3.2379 no . .
H74 H86 3.5828 no . .
H74 H87 2.5517 no . .
H74 H91 2.6230 no . .
H75 H86 3.0914 no . .
H75 H87 2.6395 no . .
H75 H94 2.4732 no . .
H75 H95 3.5094 no . .
H75 H101 2.4790 no . .
H76 H77 2.5062 no . .
H76 H81 3.5333 no . .
H77 H78 2.5111 no . .
H78 H79 2.5067 no . .
H80 H81 2.4743 no . .
H80 H84 2.5235 no . .
H81 H82 2.4594 no . .
H82 H83 2.4539 no . .
H83 H84 2.4906 no . .
H85 H88 3.5644 no . .
H85 H89 2.9548 no . .
H85 H90 2.4826 no . .
H85 H91 2.8841 no . .
H85 H92 3.5171 no . .
H85 H93 2.4625 no . .
H85 H95 3.4087 no . .
H86 H88 3.5875 no . .
H86 H89 2.5153 no . .
H86 H90 2.9446 no . .
H86 H91 3.4994 no . .
H86 H93 3.5282 no . .
H86 H94 2.4391 no . .
H86 H95 1.9939 no . .
H86 H96 3.3967 no . .
H87 H89 3.5717 no . .
H87 H90 3.5572 no . .
H87 H91 2.4626 no . .
H87 H92 3.5458 no . .
H87 H93 2.9535 no . .
H87 H94 3.3034 no . .
H87 H95 3.3613 no . .
H88 H91 3.5592 no . .
H88 H92 2.5044 no . .
H88 H93 2.9357 no . .
H88 H95 3.5972 no . .
H88 H98 2.4793 no . .
H88 H99 3.3212 no . .
H89 H92 3.5204 no . .
H89 H93 3.5160 no . .
H89 H94 3.5732 no . .
H89 H95 2.2144 no . .
H89 H96 3.5458 no . .
H89 H97 3.3658 no . .
H89 H98 1.9411 no . .
H89 H99 3.3035 no . .
H90 H91 3.5120 no . .
H90 H92 2.9337 no . .
H90 H93 2.4588 no . .
H90 H95 3.5341 no . .
H90 H98 3.3749 no . .
H94 H97 3.5279 no . .
H94 H98 3.5575 no . .
H94 H100 3.5628 no . .
H94 H101 2.5240 no . .
H94 H102 2.8991 no . .
H95 H97 2.8864 no . .
H95 H98 2.4621 no . .
H95 H99 3.5395 no . .
H95 H101 3.5440 no . .
H95 H102 3.5033 no . .
H96 H97 2.4336 no . .
H96 H98 2.9267 no . .
H96 H99 3.5359 no . .
H96 H100 3.5144 no . .
H96 H101 2.9737 no . .
H96 H102 2.4457 no . .
H97 H100 2.9563 no . .
H97 H101 3.5847 no . .
H97 H102 2.5482 no . .
H98 H100 3.5574 no . .
H98 H102 3.5868 no . .
H99 H100 2.5484 no . .
H99 H102 3.0267 no . .
Ru1 H82 3.3851 no . 1_454
Ru2 H32 3.3935 no . 1_656
N2 H21 3.3894 no . 2_575
N3 H19 3.2728 no . 2_575
N3 H21 2.6081 no . 2_575
N3 H25 3.0892 no . 2_575
N3 H84 3.1861 no . 1_455
N5 H89 3.2069 no . 2_665
N5 H95 2.8790 no . 2_665
N5 H96 3.1402 no . 2_665
N5 H97 3.2881 no . 2_665
N5 H98 3.0712 no . 2_665
N9 H72 3.3347 no . 2_666
N10 H71 3.5875 no . 2_666
N10 H72 2.5951 no . 2_666
N10 H76 2.9731 no . 2_666
N12 H5 3.2773 no . 2_675
N12 H12 3.5727 no . 2_675
N12 H13 2.7779 no . 2_675
N12 H15 3.2176 no . 2_675
C2 H21 3.4986 no . 2_575
C3 H5 3.4282 no . 2_675
C3 H12 3.5788 no . 2_675
C3 H91 3.4679 no . 2_675
C4 H34 3.4620 no . 2_575
C4 H35 3.3686 no . 2_575
C4 H36 3.5803 no . 2_575
C4 H87 3.2920 no . 2_675
C4 H91 3.5585 no . 2_675
C7 H80 3.4440 no . 2_675
C9 H20 2.8403 no . 2_575
C10 H7 3.3998 no . 2_575
C10 H20 3.0776 no . 2_575
C11 H3 2.9432 no . 2_575
C11 H7 3.1644 no . 2_575
C11 H20 3.2099 no . 2_575
C12 H3 3.2898 no . 2_575
C12 H7 3.3364 no . 2_575
C13 H47 3.5046 no . 2_565
C16 H1 3.3422 no . 2_575
C16 H3 3.3461 no . 2_575
C17 H1 3.4129 no . 2_575
C17 H3 3.3188 no . 2_575
C17 H55 3.4023 no . 2_575
C17 H83 3.3555 no . 2_675
C18 H31 3.3745 no . 2_574
C18 H55 3.0734 no . 2_575
C18 H57 3.4204 no . 2_575
C18 H65 3.5646 no . 2_575
C18 H82 3.0773 no . 1_454
C18 H83 3.5937 no . 2_675
C19 H77 3.5967 no . 1_454
C19 H82 3.0069 no . 1_454
C20 H48 3.2707 no . 2_565
C21 H96 3.2851 no . 2_665
C21 H102 3.5195 no . 2_665
C22 H82 3.5498 no . 2_675
C23 H26 3.4231 no . 2_574
C23 H59 3.2326 no . 1_554
C23 H67 3.5683 no . 1_554
C23 H82 3.2431 no . 1_454
C23 H82 3.3116 no . 2_675
C23 H83 3.5999 no . 1_454
C24 H67 3.1282 no . 1_554
C24 H69 3.1790 no . 1_554
C24 H77 3.4548 no . 1_454
C24 H82 3.1356 no . 1_454
C24 H83 3.4074 no . 1_454
C25 H67 3.3552 no . 1_554
C25 H69 3.4277 no . 1_554
C27 H7 3.2287 no . 2_575
C27 H8 3.3995 no . 2_575
C27 H87 3.4130 no . 1_455
C28 H75 3.3030 no . 1_455
C28 H94 3.1565 no . 1_455
C29 H73 3.5791 no . 1_455
C29 H79 3.1945 no . 1_455
C31 H86 3.5953 no . 2_665
C31 H89 3.3471 no . 2_665
C31 H90 3.3428 no . 2_665
C32 H22 3.0516 no . 2_565
C32 H28 3.0236 no . 2_565
C32 H85 3.2958 no . 2_665
C32 H86 3.4196 no . 2_665
C33 H77 3.1714 no . 2_666
C36 H26 3.3662 no . 2_575
C37 H26 3.5888 no . 2_575
C40 H83 3.0502 no . 1_455
C41 H32 3.5017 no . 1_556
C41 H101 3.3909 no . 2_666
C41 H102 3.5029 no . 2_666
C42 H70 3.0780 no . 2_666
C43 H70 3.0816 no . 2_666
C44 H62 3.0218 no . 2_666
C44 H68 3.3747 no . 2_666
C44 H70 3.1149 no . 2_666
C45 H62 3.1654 no . 2_666
C45 H68 3.3120 no . 2_666
C46 H42 3.5677 no . 1_655
C46 H68 3.5628 no . 2_666
C48 H34 3.4438 no . 1_655
C48 H39 3.3589 no . 1_655
C49 H61 3.1069 no . 2_666
C49 H62 3.0473 no . 2_666
C50 H61 3.2387 no . 2_666
C50 H62 3.1475 no . 2_666
C51 H27 3.5306 no . 1_656
C51 H32 3.1792 no . 1_656
C51 H49 3.5149 no . 2_666
C51 H50 3.1377 no . 2_666
C51 H61 3.5275 no . 2_666
C52 H32 3.1367 no . 1_656
C52 H61 3.5742 no . 2_666
C52 H79 3.5751 no . 2_766
C53 H42 3.3052 no . 1_655
C53 H61 3.3278 no . 2_666
C53 H78 3.3955 no . 2_766
C54 H15 3.4353 no . 2_675
C54 H30 3.2379 no . 2_675
C55 H27 3.5264 no . 1_656
C55 H30 2.9326 no . 2_675
C56 H27 3.1716 no . 1_656
C56 H30 2.8648 no . 2_675
C56 H31 3.5912 no . 1_656
C56 H31 3.1155 no . 2_675
C56 H32 3.1037 no . 1_656
C57 H25 3.1483 no . 2_675
C57 H30 3.1322 no . 2_675
C57 H32 3.1225 no . 1_656
C57 H66 3.2280 no . 1_655
C58 H25 3.4862 no . 2_675
C58 H30 3.3644 no . 2_675
C60 H9 3.2842 no . 2_675
C60 H44 3.5531 no . 2_665
C60 H46 3.2192 no . 2_665
C60 H48 3.5011 no . 2_665
C61 H44 3.3412 no . 2_665
C61 H45 3.3588 no . 2_665
C62 H4 3.4750 no . 2_675
C64 H24 3.4327 no . 2_665
C64 H29 3.5079 no . 2_665
C64 H39 3.5168 no . 1_655
C66 H67 3.5986 no . 2_666
C66 H68 3.1928 no . 2_666
C67 H1 3.4138 no . 2_676
C67 H4 3.5302 no . 2_676
C67 H10 3.3162 no . 1_556
C67 H28 3.4630 no . 1_656
C67 H48 3.5268 no . 2_666
C67 H85 3.2799 no . 1_556
C67 H93 3.3059 no . 1_556
C68 H27 3.5047 no . 1_656
C68 H45 3.5022 no . 2_666
C68 H49 3.2736 no . 2_666
C68 H97 3.5621 no . 2_666
C69 H10 3.3635 no . 1_556
C69 H57 3.2217 no . 2_676
C70 H76 3.3898 no . .
C70 H97 3.5903 no . 2_666
C71 H52 3.5600 no . 2_676
C71 H58 3.3792 no . .
C71 H60 3.5128 no . .
C72 H16 3.2491 no . 1_556
C72 H52 3.5310 no . 2_676
C72 H58 3.3151 no . .
C72 H60 3.3098 no . .
H1 C16 3.3422 no . 2_575
H1 C17 3.4129 no . 2_575
H1 C67 3.4138 no . 2_676
H3 C11 2.9432 no . 2_575
H3 C12 3.2898 no . 2_575
H3 C16 3.3461 no . 2_575
H3 C17 3.3188 no . 2_575
H3 H21 2.5694 no . 2_575
H3 H25 3.1455 no . 2_575
H4 C62 3.4750 no . 2_675
H4 C67 3.5302 no . 2_676
H4 H5 3.2914 no . 2_675
H4 H6 3.5836 no . 2_675
H4 H12 2.9203 no . 2_675
H4 H91 3.1238 no . 2_675
H4 H93 2.9483 no . 2_675
H5 N12 3.2773 no . 2_675
H5 C3 3.4282 no . 2_675
H5 H4 3.2914 no . 2_675
H5 H5 3.2453 no . 2_675
H5 H6 3.1755 no . 2_675
H5 H91 2.9874 no . 2_675
H5 H93 3.5355 no . 2_675
H6 H4 3.5836 no . 2_675
H6 H5 3.1755 no . 2_675
H7 C10 3.3998 no . 2_575
H7 C11 3.1644 no . 2_575
H7 C12 3.3364 no . 2_575
H7 C27 3.2287 no . 2_575
H7 H21 3.4667 no . 2_575
H7 H34 3.2517 no . 2_575
H7 H35 2.9314 no . 2_575
H7 H36 2.9680 no . 2_575
H8 C27 3.3995 no . 2_575
H8 H34 2.9665 no . 2_575
H8 H35 3.3044 no . 2_575
H8 H36 3.3771 no . 2_575
H8 H74 3.3697 no . 2_675
H8 H87 2.9959 no . 2_675
H8 H91 3.1065 no . 2_675
H9 C60 3.2842 no . 2_675
H9 H35 3.3230 no . 2_575
H9 H85 2.9542 no . 2_675
H9 H87 2.7587 no . 2_675
H9 H91 3.2113 no . 2_675
H9 H93 3.4107 no . 2_675
H10 C67 3.3162 no . 1_554
H10 C69 3.3635 no . 1_554
H12 N12 3.5727 no . 2_675
H12 C3 3.5788 no . 2_675
H12 H4 2.9203 no . 2_675
H13 N12 2.7779 no . 2_675
H13 H74 3.2810 no . 2_675
H13 H91 3.2662 no . 2_675
H14 H34 3.5963 no . 2_575
H14 H80 3.2392 no . 2_675
H14 H84 3.1641 no . 2_675
H15 N12 3.2176 no . 2_675
H15 C54 3.4353 no . 2_675
H15 H53 3.4991 no . 2_675
H15 H80 2.7869 no . 2_675
H16 C72 3.2491 no . 1_554
H18 H96 3.4192 no . 2_665
H19 N3 3.2728 no . 2_575
H19 H20 2.8201 no . 2_575
H19 H36 3.2183 no . 2_575
H20 C9 2.8403 no . 2_575
H20 C10 3.0776 no . 2_575
H20 C11 3.2099 no . 2_575
H20 H19 2.8201 no . 2_575
H20 H20 2.1670 no . 2_575
H20 H21 3.0498 no . 2_575
H21 N2 3.3894 no . 2_575
H21 N3 2.6081 no . 2_575
H21 C2 3.4986 no . 2_575
H21 H3 2.5694 no . 2_575
H21 H7 3.4667 no . 2_575
H21 H20 3.0498 no . 2_575
H22 C32 3.0516 no . 2_565
H22 H46 3.2012 no . 2_565
H22 H47 2.5814 no . 2_565
H22 H48 2.8897 no . 2_565
H23 H46 3.2064 no . 2_565
H23 H47 3.2383 no . 2_565
H24 C64 3.4327 no . 2_665
H24 H86 3.5461 no . 2_665
H24 H94 3.4526 no . 2_665
H24 H95 2.9970 no . 2_665
H24 H96 3.2970 no . 2_665
H25 N3 3.0892 no . 2_575
H25 C57 3.1483 no . 2_675
H25 C58 3.4862 no . 2_675
H25 H3 3.1455 no . 2_575
H25 H55 3.4490 no . 2_575
H25 H65 3.5129 no . 2_575
H25 H83 2.7394 no . 2_675
H25 H84 3.4048 no . 2_675
H26 C23 3.4231 no . 2_574
H26 C36 3.3662 no . 2_575
H26 C37 3.5888 no . 2_575
H26 H31 2.6273 no . 2_574
H26 H55 2.7284 no . 2_575
H26 H57 3.1921 no . 2_575
H26 H59 3.0172 no . 2_575
H26 H60 3.4113 no . 2_575
H26 H65 2.8919 no . 2_575
H26 H82 2.8399 no . 1_454
H26 H83 3.2453 no . 2_675
H27 C51 3.5306 no . 1_454
H27 C55 3.5264 no . 1_454
H27 C56 3.1716 no . 1_454
H27 C68 3.5047 no . 1_454
H27 H77 2.9723 no . 1_454
H27 H81 3.2797 no . 1_454
H27 H82 2.5720 no . 1_454
H28 C32 3.0236 no . 2_565
H28 C67 3.4630 no . 1_454
H28 H47 2.8237 no . 2_565
H28 H48 2.3809 no . 2_565
H28 H49 3.2406 no . 2_565
H28 H50 3.5925 no . 2_565
H29 C64 3.5079 no . 2_665
H29 H96 2.6163 no . 2_665
H29 H102 3.3620 no . 2_665
H30 C54 3.2379 no . 2_675
H30 C55 2.9326 no . 2_675
H30 C56 2.8648 no . 2_675
H30 C57 3.1322 no . 2_675
H30 C58 3.3644 no . 2_675
H30 H81 3.2715 no . 2_675
H30 H82 3.1510 no . 2_675
H31 C18 3.3745 no . 2_574
H31 C56 3.5912 no . 1_454
H31 C56 3.1155 no . 2_675
H31 H26 2.6273 no . 2_574
H31 H31 3.0833 no . 2_574
H31 H59 3.2142 no . 1_554
H31 H65 3.5277 no . 1_554
H31 H82 2.9703 no . 1_454
H31 H82 2.6343 no . 2_675
H31 H83 3.1762 no . 1_454
H32 Ru2 3.3935 no . 1_454
H32 C41 3.5017 no . 1_554
H32 C51 3.1792 no . 1_454
H32 C52 3.1367 no . 1_454
H32 C56 3.1037 no . 1_454
H32 C57 3.1225 no . 1_454
H32 H65 3.4458 no . 1_554
H32 H66 3.1243 no . 1_554
H32 H67 3.2449 no . 1_554
H32 H69 2.9243 no . 1_554
H32 H77 2.8769 no . 1_454
H32 H78 2.8021 no . 1_454
H32 H82 2.7528 no . 1_454
H32 H83 2.7694 no . 1_454
H33 H37 3.0791 no . 2_565
H33 H39 3.4422 no . 2_565
H33 H69 3.3983 no . 1_554
H33 H77 3.4316 no . 1_454
H33 H94 3.3410 no . 2_665
H33 H96 3.4106 no . 2_665
H33 H102 3.5596 no . 2_665
H34 C4 3.4620 no . 2_575
H34 C48 3.4438 no . 1_455
H34 H7 3.2517 no . 2_575
H34 H8 2.9665 no . 2_575
H34 H14 3.5963 no . 2_575
H34 H73 3.3927 no . 1_455
H34 H74 3.0480 no . 1_455
H34 H75 2.8805 no . 1_455
H34 H87 2.9330 no . 1_455
H35 C4 3.3686 no . 2_575
H35 H7 2.9314 no . 2_575
H35 H8 3.3044 no . 2_575
H35 H9 3.3230 no . 2_575
H35 H87 3.0051 no . 1_455
H36 C4 3.5803 no . 2_575
H36 H7 2.9680 no . 2_575
H36 H8 3.3771 no . 2_575
H36 H19 3.2183 no . 2_575
H37 H33 3.0791 no . 2_565
H37 H94 3.4681 no . 1_455
H38 H46 3.4839 no . 2_565
H38 H75 3.5735 no . 1_455
H38 H86 3.3464 no . 1_455
H38 H87 3.5682 no . 1_455
H38 H94 3.0064 no . 1_455
H39 C48 3.3589 no . 1_455
H39 C64 3.5168 no . 1_455
H39 H33 3.4422 no . 2_565
H39 H73 3.1267 no . 1_455
H39 H75 2.3972 no . 1_455
H39 H86 3.5516 no . 1_455
H39 H87 3.4939 no . 1_455
H39 H94 2.5576 no . 1_455
H40 H79 3.5855 no . 1_455
H40 H84 3.2838 no . 1_455
H41 H77 3.5942 no . 2_666
H41 H79 3.1583 no . 1_455
H42 C46 3.5677 no . 1_455
H42 C53 3.3052 no . 1_455
H42 H73 2.6394 no . 1_455
H42 H79 2.4607 no . 1_455
H42 H84 3.1894 no . 1_455
H44 C60 3.5531 no . 2_665
H44 C61 3.3412 no . 2_665
H44 H85 3.3689 no . 2_665
H44 H86 2.9728 no . 2_665
H44 H89 2.7261 no . 2_665
H44 H90 3.1292 no . 2_665
H44 H95 2.8555 no . 2_665
H45 C61 3.3588 no . 2_665
H45 C68 3.5022 no . 2_666
H45 H85 3.1006 no . 2_665
H45 H86 3.4634 no . 2_665
H45 H89 3.1534 no . 2_665
H45 H90 2.7233 no . 2_665
H46 C60 3.2192 no . 2_665
H46 H22 3.2012 no . 2_565
H46 H23 3.2064 no . 2_565
H46 H38 3.4839 no . 2_565
H46 H85 2.9323 no . 2_665
H46 H86 2.6863 no . 2_665
H47 C13 3.5046 no . 2_565
H47 H22 2.5814 no . 2_565
H47 H23 3.2383 no . 2_565
H47 H28 2.8237 no . 2_565
H48 C20 3.2707 no . 2_565
H48 C60 3.5011 no . 2_665
H48 C67 3.5268 no . 2_666
H48 H22 2.8897 no . 2_565
H48 H28 2.3809 no . 2_565
H48 H85 2.8037 no . 2_665
H48 H86 3.3641 no . 2_665
H49 C51 3.5149 no . 2_666
H49 C68 3.2736 no . 2_666
H49 H28 3.2406 no . 2_565
H49 H76 3.2975 no . 2_666
H49 H77 2.9887 no . 2_666
H50 C51 3.1377 no . 2_666
H50 H28 3.5925 no . 2_565
H50 H77 2.5849 no . 2_666
H51 H77 3.5093 no . 2_666
H52 C71 3.5600 no . 2_676
H52 C72 3.5310 no . 2_676
H53 H15 3.4991 no . 2_675
H55 C17 3.4023 no . 2_575
H55 C18 3.0734 no . 2_575
H55 H25 3.4490 no . 2_575
H55 H26 2.7284 no . 2_575
H57 C18 3.4204 no . 2_575
H57 C69 3.2217 no . 2_676
H57 H26 3.1921 no . 2_575
H58 C71 3.3792 no . .
H58 C72 3.3151 no . .
H58 H102 3.5469 no . 2_666
H59 C23 3.2326 no . 1_556
H59 H26 3.0172 no . 2_575
H59 H31 3.2142 no . 1_556
H60 C71 3.5128 no . .
H60 C72 3.3098 no . .
H60 H26 3.4113 no . 2_575
H60 H81 3.5290 no . 2_676
H61 C49 3.1069 no . 2_666
H61 C50 3.2387 no . 2_666
H61 C51 3.5275 no . 2_666
H61 C52 3.5742 no . 2_666
H61 C53 3.3278 no . 2_666
H61 H78 3.1498 no . 1_455
H62 C44 3.0218 no . 2_666
H62 C45 3.1654 no . 2_666
H62 C49 3.0473 no . 2_666
H62 C50 3.1475 no . 2_666
H62 H72 2.6820 no . 2_666
H62 H76 3.1660 no . 2_666
H64 H83 3.3687 no . 1_455
H65 C18 3.5646 no . 2_575
H65 H25 3.5129 no . 2_575
H65 H26 2.8919 no . 2_575
H65 H31 3.5277 no . 1_556
H65 H32 3.4458 no . 1_556
H65 H83 2.8815 no . 1_455
H66 C57 3.2280 no . 1_455
H66 H32 3.1243 no . 1_556
H66 H78 3.0094 no . 1_455
H66 H83 2.4743 no . 1_455
H67 C23 3.5683 no . 1_556
H67 C24 3.1282 no . 1_556
H67 C25 3.3552 no . 1_556
H67 C66 3.5986 no . 2_666
H67 H32 3.2449 no . 1_556
H67 H101 3.4130 no . 2_666
H67 H102 3.0972 no . 2_666
H68 C44 3.3747 no . 2_666
H68 C45 3.3120 no . 2_666
H68 C46 3.5628 no . 2_666
H68 C66 3.1928 no . 2_666
H68 H100 3.1313 no . 2_666
H68 H101 2.7920 no . 2_666
H68 H102 3.1263 no . 2_666
H69 C24 3.1790 no . 1_556
H69 C25 3.4277 no . 1_556
H69 H32 2.9243 no . 1_556
H69 H33 3.3983 no . 1_556
H69 H78 2.7768 no . 1_455
H69 H101 3.4565 no . 2_666
H70 C42 3.0780 no . 2_666
H70 C43 3.0816 no . 2_666
H70 C44 3.1149 no . 2_666
H70 H70 2.3408 no . 2_666
H70 H71 3.1385 no . 2_666
H70 H72 2.9962 no . 2_666
H71 N10 3.5875 no . 2_666
H71 H70 3.1385 no . 2_666
H71 H100 3.0984 no . 2_666
H72 N9 3.3347 no . 2_666
H72 N10 2.5951 no . 2_666
H72 H62 2.6820 no . 2_666
H72 H70 2.9962 no . 2_666
H73 C29 3.5791 no . 1_655
H73 H34 3.3927 no . 1_655
H73 H39 3.1267 no . 1_655
H73 H42 2.6394 no . 1_655
H74 H8 3.3697 no . 2_675
H74 H13 3.2810 no . 2_675
H74 H34 3.0480 no . 1_655
H75 C28 3.3030 no . 1_655
H75 H34 2.8805 no . 1_655
H75 H38 3.5735 no . 1_655
H75 H39 2.3972 no . 1_655
H76 N10 2.9731 no . 2_666
H76 C70 3.3898 no . .
H76 H49 3.2975 no . 2_666
H76 H62 3.1660 no . 2_666
H77 C19 3.5967 no . 1_656
H77 C24 3.4548 no . 1_656
H77 C33 3.1714 no . 2_666
H77 H27 2.9723 no . 1_656
H77 H32 2.8769 no . 1_656
H77 H33 3.4316 no . 1_656
H77 H41 3.5942 no . 2_666
H77 H49 2.9887 no . 2_666
H77 H50 2.5849 no . 2_666
H77 H51 3.5093 no . 2_666
H78 C53 3.3955 no . 2_766
H78 H32 2.8021 no . 1_656
H78 H61 3.1498 no . 1_655
H78 H66 3.0094 no . 1_655
H78 H69 2.7768 no . 1_655
H78 H79 3.1208 no . 2_766
H79 C29 3.1945 no . 1_655
H79 C52 3.5751 no . 2_766
H79 H40 3.5855 no . 1_655
H79 H41 3.1583 no . 1_655
H79 H42 2.4607 no . 1_655
H79 H78 3.1208 no . 2_766
H80 C7 3.4440 no . 2_675
H80 H14 3.2392 no . 2_675
H80 H15 2.7869 no . 2_675
H81 H27 3.2797 no . 1_656
H81 H30 3.2715 no . 2_675
H81 H60 3.5290 no . 2_676
H82 Ru1 3.3851 no . 1_656
H82 C18 3.0773 no . 1_656
H82 C19 3.0069 no . 1_656
H82 C22 3.5498 no . 2_675
H82 C23 3.2431 no . 1_656
H82 C23 3.3116 no . 2_675
H82 C24 3.1356 no . 1_656
H82 H26 2.8399 no . 1_656
H82 H27 2.5720 no . 1_656
H82 H30 3.1510 no . 2_675
H82 H31 2.9703 no . 1_656
H82 H31 2.6343 no . 2_675
H82 H32 2.7528 no . 1_656
H83 C17 3.3555 no . 2_675
H83 C18 3.5937 no . 2_675
H83 C23 3.5999 no . 1_656
H83 C24 3.4074 no . 1_656
H83 C40 3.0502 no . 1_655
H83 H25 2.7394 no . 2_675
H83 H26 3.2453 no . 2_675
H83 H31 3.1762 no . 1_656
H83 H32 2.7694 no . 1_656
H83 H64 3.3687 no . 1_655
H83 H65 2.8815 no . 1_655
H83 H66 2.4743 no . 1_655
H84 N3 3.1861 no . 1_655
H84 H14 3.1641 no . 2_675
H84 H25 3.4048 no . 2_675
H84 H40 3.2838 no . 1_655
H84 H42 3.1894 no . 1_655
H85 C32 3.2958 no . 2_665
H85 C67 3.2799 no . 1_554
H85 H9 2.9542 no . 2_675
H85 H44 3.3689 no . 2_665
H85 H45 3.1006 no . 2_665
H85 H46 2.9323 no . 2_665
H85 H48 2.8037 no . 2_665
H86 C31 3.5953 no . 2_665
H86 C32 3.4196 no . 2_665
H86 H24 3.5461 no . 2_665
H86 H38 3.3464 no . 1_655
H86 H39 3.5516 no . 1_655
H86 H44 2.9728 no . 2_665
H86 H45 3.4634 no . 2_665
H86 H46 2.6863 no . 2_665
H86 H48 3.3641 no . 2_665
H87 C4 3.2920 no . 2_675
H87 C27 3.4130 no . 1_655
H87 H8 2.9959 no . 2_675
H87 H9 2.7587 no . 2_675
H87 H34 2.9330 no . 1_655
H87 H35 3.0051 no . 1_655
H87 H38 3.5682 no . 1_655
H87 H39 3.4939 no . 1_655
H88 H89 3.3038 no . 2_665
H89 N5 3.2069 no . 2_665
H89 C31 3.3471 no . 2_665
H89 H44 2.7261 no . 2_665
H89 H45 3.1534 no . 2_665
H89 H88 3.3038 no . 2_665
H89 H89 3.5244 no . 2_665
H89 H90 3.4877 no . 2_665
H90 C31 3.3428 no . 2_665
H90 H44 3.1292 no . 2_665
H90 H45 2.7233 no . 2_665
H90 H89 3.4877 no . 2_665
H90 H98 3.1210 no . 2_665
H91 C3 3.4679 no . 2_675
H91 C4 3.5585 no . 2_675
H91 H4 3.1238 no . 2_675
H91 H5 2.9874 no . 2_675
H91 H8 3.1065 no . 2_675
H91 H9 3.2113 no . 2_675
H91 H13 3.2662 no . 2_675
H93 C67 3.3059 no . 1_554
H93 H4 2.9483 no . 2_675
H93 H5 3.5355 no . 2_675
H93 H9 3.4107 no . 2_675
H94 C28 3.1565 no . 1_655
H94 H24 3.4526 no . 2_665
H94 H33 3.3410 no . 2_665
H94 H37 3.4681 no . 1_655
H94 H38 3.0064 no . 1_655
H94 H39 2.5576 no . 1_655
H95 N5 2.8790 no . 2_665
H95 H24 2.9970 no . 2_665
H95 H44 2.8555 no . 2_665
H96 N5 3.1402 no . 2_665
H96 C21 3.2851 no . 2_665
H96 H18 3.4192 no . 2_665
H96 H24 3.2970 no . 2_665
H96 H29 2.6163 no . 2_665
H96 H33 3.4106 no . 2_665
H97 N5 3.2881 no . 2_665
H97 C68 3.5621 no . 2_666
H97 C70 3.5903 no . 2_666
H98 N5 3.0712 no . 2_665
H98 H90 3.1210 no . 2_665
H100 H68 3.1313 no . 2_666
H100 H71 3.0984 no . 2_666
H101 C41 3.3909 no . 2_666
H101 H67 3.4130 no . 2_666
H101 H68 2.7920 no . 2_666
H101 H69 3.4565 no . 2_666
H102 C21 3.5195 no . 2_665
H102 C41 3.5029 no . 2_666
H102 H29 3.3620 no . 2_665
H102 H33 3.5596 no . 2_665
H102 H58 3.5469 no . 2_666
H102 H67 3.0972 no . 2_666
H102 H68 3.1263 no . 2_666
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1048954'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C39 H65 Cl3 Fe Mo N P2'
_chemical_formula_moiety         'C39 H65 Cl3 Fe Mo N P2'
_chemical_formula_weight         868.04
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.9221(10)
_cell_length_b                   15.8520(7)
_cell_length_c                   14.0070(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.6313(9)
_cell_angle_gamma                90.0000
_cell_volume                     4144.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15829
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820.00
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.909

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19910
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_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             8721
_reflns_number_gt                7923
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1225
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8721
_refine_ls_number_parameters     446
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[3.9000σ(Fo²)]/(4Fo²)'
_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         1.520
_refine_diff_density_min         -2.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3980 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.08(3)

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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
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
Mo1 Mo 0.97215(6) 0.17787(3) 0.30905(9) 0.03441(13) Uani 1.0 4 d . . .
Fe1 Fe 0.65533(7) -0.03898(7) -0.20410(11) 0.0509(3) Uani 1.0 4 d . . .
Cl1 Cl 1.02137(13) 0.25740(13) 0.2274(2) 0.0684(7) Uani 1.0 4 d . . .
Cl2 Cl 1.07052(12) 0.20867(16) 0.49665(16) 0.0660(6) Uani 1.0 4 d . . .
Cl3 Cl 0.91259(11) 0.08918(11) 0.37826(16) 0.0476(5) Uani 1.0 4 d . . .
P1 P 0.88151(11) 0.29540(10) 0.27577(16) 0.0399(5) Uani 1.0 4 d . . .
P2 P 1.01834(10) 0.04466(11) 0.25747(15) 0.0404(5) Uani 1.0 4 d . . .
N1 N 0.8822(3) 0.1496(3) 0.1401(4) 0.0303(13) Uani 1.0 4 d . . .
C1 C 0.8732(4) 0.3891(5) 0.1863(6) 0.052(2) Uani 1.0 4 d . . .
C2 C 0.9433(5) 0.4383(6) 0.2430(7) 0.065(3) Uani 1.0 4 d . . .
C3 C 0.8117(5) 0.4479(5) 0.1612(7) 0.073(3) Uani 1.0 4 d . . .
C4 C 0.8580(4) 0.3558(5) 0.0719(6) 0.053(3) Uani 1.0 4 d . . .
C5 C 0.8677(5) 0.3333(5) 0.3920(7) 0.060(3) Uani 1.0 4 d . . .
C6 C 0.8921(5) 0.2616(6) 0.4804(6) 0.067(3) Uani 1.0 4 d . . .
C7 C 0.9153(6) 0.4112(6) 0.4498(7) 0.087(4) Uani 1.0 4 d . . .
C8 C 0.7888(5) 0.3529(7) 0.3521(8) 0.079(4) Uani 1.0 4 d . . .
C9 C 0.8034(4) 0.2292(5) 0.1823(6) 0.049(2) Uani 1.0 4 d . . .
C10 C 0.8136(3) 0.1744(4) 0.1035(5) 0.0379(17) Uani 1.0 4 d . . .
C11 C 0.7575(4) 0.1515(4) -0.0004(6) 0.0454(19) Uani 1.0 4 d . . .
C12 C 0.7676(4) 0.1013(4) -0.0739(5) 0.0430(18) Uani 1.0 4 d . . .
C13 C 0.8381(3) 0.0786(4) -0.0369(5) 0.0385(17) Uani 1.0 4 d . . .
C14 C 0.8937(3) 0.1033(4) 0.0689(5) 0.0299(15) Uani 1.0 4 d . . .
C15 C 0.7110(4) 0.0703(6) -0.1810(6) 0.056(3) Uani 1.0 4 d . . .
C16 C 0.6334(4) 0.0867(6) -0.2327(7) 0.075(3) Uani 1.0 4 d . . .
C17 C 0.5989(5) 0.0418(7) -0.3367(7) 0.087(3) Uani 1.0 4 d . . .
C18 C 0.6488(5) -0.0030(8) -0.3483(7) 0.091(4) Uani 1.0 4 d . . .
C19 C 0.7168(5) 0.0143(7) -0.2559(6) 0.074(3) Uani 1.0 4 d . . .
C20 C 0.5856(5) -0.1288(7) -0.2111(7) 0.079(4) Uani 1.0 4 d . . .
C21 C 0.6424(7) -0.1672(6) -0.2100(8) 0.091(4) Uani 1.0 4 d . . .
C22 C 0.7070(5) -0.1424(7) -0.1108(7) 0.078(3) Uani 1.0 4 d . . .
C23 C 0.6885(5) -0.0882(5) -0.0513(7) 0.064(3) Uani 1.0 4 d . . .
C24 C 0.6140(5) -0.0779(6) -0.1117(7) 0.074(3) Uani 1.0 4 d . . .
C25 C 0.9687(3) 0.0732(4) 0.1095(5) 0.0357(16) Uani 1.0 4 d . . .
C26 C 1.1149(5) 0.0358(9) 0.2960(7) 0.102(4) Uani 1.0 4 d . . .
C27 C 1.1435(5) 0.1262(9) 0.3192(10) 0.113(5) Uani 1.0 4 d . . .
C28 C 1.1212(5) 0.0012(8) 0.1996(7) 0.092(4) Uani 1.0 4 d . . .
C29 C 1.1587(6) -0.0143(10) 0.4032(7) 0.139(5) Uani 1.0 4 d . . .
C30 C 0.9842(4) -0.0647(5) 0.2607(6) 0.054(2) Uani 1.0 4 d . . .
C31 C 1.0071(6) -0.1339(6) 0.2123(7) 0.082(3) Uani 1.0 4 d . . .
C32 C 1.0087(6) -0.0850(6) 0.3830(7) 0.075(3) Uani 1.0 4 d . . .
C33 C 0.9030(5) -0.0616(5) 0.1909(7) 0.077(3) Uani 1.0 4 d . . .
C34 C 0.4555(7) 0.1687(8) 0.4083(10) 0.101(4) Uiso 1.0 4 d . . .
C35 C 0.3595(11) 0.2079(14) 0.3250(17) 0.188(8) Uiso 1.0 4 d . . .
C36 C 0.3559(12) 0.1860(13) 0.236(2) 0.203(8) Uiso 1.0 4 d . . .
C37 C 0.2600(9) 0.1914(11) 0.1361(13) 0.147(6) Uiso 1.0 4 d . . .
C38 C 0.2331(9) 0.2518(12) 0.1749(13) 0.155(6) Uiso 1.0 4 d . . .
C39 C 0.1455(8) 0.2454(10) 0.0812(12) 0.139(5) Uiso 1.0 4 d . . .
H1 H 0.9522 0.4613 0.3126 0.0769 Uiso 1.0 4 calc R . .
H2 H 0.9824 0.4023 0.2571 0.0769 Uiso 1.0 4 calc R . .
H3 H 0.9389 0.4834 0.1941 0.0768 Uiso 1.0 4 calc R . .
H4 H 0.8076 0.4930 0.1124 0.0852 Uiso 1.0 4 calc R . .
H5 H 0.7679 0.4162 0.1265 0.0851 Uiso 1.0 4 calc R . .
H6 H 0.8208 0.4709 0.2309 0.0851 Uiso 1.0 4 calc R . .
H7 H 0.8976 0.3216 0.0838 0.0623 Uiso 1.0 4 calc R . .
H8 H 0.8147 0.3232 0.0339 0.0623 Uiso 1.0 4 calc R . .
H9 H 0.8536 0.4038 0.0269 0.0623 Uiso 1.0 4 calc R . .
H10 H 0.8615 0.2134 0.4476 0.0858 Uiso 1.0 4 calc R . .
H11 H 0.9408 0.2457 0.5076 0.0857 Uiso 1.0 4 calc R . .
H12 H 0.8883 0.2823 0.5415 0.0858 Uiso 1.0 4 calc R . .
H13 H 0.9117 0.4230 0.5139 0.1055 Uiso 1.0 4 calc R . .
H14 H 0.9645 0.4005 0.4739 0.1054 Uiso 1.0 4 calc R . .
H15 H 0.8983 0.4589 0.4002 0.1054 Uiso 1.0 4 calc R . .
H16 H 0.7726 0.4010 0.3031 0.1014 Uiso 1.0 4 calc R . .
H17 H 0.7590 0.3052 0.3132 0.1014 Uiso 1.0 4 calc R . .
H18 H 0.7861 0.3651 0.4168 0.1014 Uiso 1.0 4 calc R . .
H19 H 0.7880 0.1860 0.2142 0.0598 Uiso 1.0 4 calc R . .
H20 H 0.7597 0.2568 0.1258 0.0599 Uiso 1.0 4 calc R . .
H21 H 0.7111 0.1678 -0.0228 0.0502 Uiso 1.0 4 calc R . .
H22 H 0.8486 0.0514 -0.0854 0.0412 Uiso 1.0 4 calc R . .
H23 H 0.6110 0.1186 -0.2039 0.0710 Uiso 1.0 4 calc R . .
H24 H 0.5503 0.0454 -0.3904 0.0829 Uiso 1.0 4 calc R . .
H25 H 0.6400 -0.0429 -0.4027 0.0995 Uiso 1.0 4 calc R . .
H26 H 0.7616 -0.0018 -0.2415 0.0808 Uiso 1.0 4 calc R . .
H27 H 0.5370 -0.1361 -0.2626 0.0912 Uiso 1.0 4 calc R . .
H28 H 0.6384 -0.2039 -0.2647 0.1055 Uiso 1.0 4 calc R . .
H29 H 0.7535 -0.1559 -0.0907 0.0899 Uiso 1.0 4 calc R . .
H30 H 0.7195 -0.0624 0.0171 0.0714 Uiso 1.0 4 calc R . .
H31 H 0.5878 -0.0438 -0.0919 0.0917 Uiso 1.0 4 calc R . .
H32 H 0.9860 0.1220 0.0888 0.0399 Uiso 1.0 4 calc R . .
H33 H 0.9586 0.0311 0.0527 0.0399 Uiso 1.0 4 calc R . .
H34 H 1.1206 0.1631 0.2554 0.1414 Uiso 1.0 4 calc R . .
H35 H 1.1402 0.1500 0.3793 0.1414 Uiso 1.0 4 calc R . .
H36 H 1.1930 0.1196 0.3428 0.1413 Uiso 1.0 4 calc R . .
H37 H 1.1709 -0.0045 0.2242 0.1070 Uiso 1.0 4 calc R . .
H38 H 1.0984 -0.0530 0.1776 0.1070 Uiso 1.0 4 calc R . .
H39 H 1.0985 0.0390 0.1368 0.1069 Uiso 1.0 4 calc R . .
H40 H 1.1568 0.0088 0.4649 0.1491 Uiso 1.0 4 calc R . .
H41 H 1.1357 -0.0685 0.3836 0.1491 Uiso 1.0 4 calc R . .
H42 H 1.2078 -0.0205 0.4243 0.1491 Uiso 1.0 4 calc R . .
H43 H 0.9845 -0.1844 0.2169 0.0936 Uiso 1.0 4 calc R . .
H44 H 0.9925 -0.1238 0.1356 0.0935 Uiso 1.0 4 calc R . .
H45 H 1.0582 -0.1406 0.2566 0.0935 Uiso 1.0 4 calc R . .
H46 H 0.9907 -0.1391 0.3876 0.0889 Uiso 1.0 4 calc R . .
H47 H 1.0600 -0.0853 0.4279 0.0888 Uiso 1.0 4 calc R . .
H48 H 0.9905 -0.0423 0.4103 0.0889 Uiso 1.0 4 calc R . .
H49 H 0.8841 -0.0188 0.2170 0.0856 Uiso 1.0 4 calc R . .
H50 H 0.8891 -0.0496 0.1150 0.0856 Uiso 1.0 4 calc R . .
H51 H 0.8843 -0.1156 0.1941 0.0856 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Mo1 Cl1 2.315(4) yes . .
Mo1 Cl2 2.419(2) yes . .
Mo1 Cl3 2.439(3) yes . .
Mo1 P1 2.582(3) yes . .
Mo1 P2 2.603(3) yes . .
Mo1 N1 2.189(4) yes . .
Fe1 C15 2.045(9) yes . .
Fe1 C16 2.040(10) yes . .
Fe1 C17 2.051(9) yes . .
Fe1 C18 2.030(11) yes . .
Fe1 C19 2.020(12) yes . .
Fe1 C20 2.053(12) yes . .
Fe1 C21 2.048(10) yes . .
Fe1 C22 2.031(10) yes . .
Fe1 C23 2.021(9) yes . .
Fe1 C24 2.026(13) yes . .
P1 C1 1.890(8) yes . .
P1 C5 1.902(11) yes . .
P1 C9 1.843(7) yes . .
P2 C25 1.822(6) yes . .
P2 C26 1.895(11) yes . .
P2 C30 1.898(8) yes . .
N1 C10 1.368(9) yes . .
N1 C14 1.364(10) yes . .
C1 C2 1.522(11) yes . .
C1 C3 1.520(13) yes . .
C1 C4 1.549(11) yes . .
C5 C6 1.555(11) yes . .
C5 C7 1.544(11) yes . .
C5 C8 1.544(14) yes . .
C9 C10 1.511(12) yes . .
C10 C11 1.372(8) yes . .
C11 C12 1.408(12) yes . .
C12 C13 1.395(10) yes . .
C12 C15 1.441(9) yes . .
C13 C14 1.393(7) yes . .
C14 C25 1.507(9) yes . .
C15 C16 1.481(11) yes . .
C15 C19 1.430(14) yes . .
C16 C17 1.430(13) yes . .
C17 C18 1.383(17) yes . .
C18 C19 1.395(11) yes . .
C20 C21 1.378(19) yes . .
C20 C24 1.438(13) yes . .
C21 C22 1.424(12) yes . .
C22 C23 1.396(16) yes . .
C23 C24 1.400(13) yes . .
C26 C27 1.529(19) yes . .
C26 C28 1.529(16) yes . .
C26 C29 1.515(14) yes . .
C30 C31 1.507(14) yes . .
C30 C32 1.538(12) yes . .
C30 C33 1.518(12) yes . .
C34 C35 1.90(3) yes . .
C35 C36 1.26(4) yes . .
C36 C37 1.82(3) yes . .
C37 C38 1.38(3) yes . .
C38 C39 1.67(2) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.960 no . .
C4 H8 0.960 no . .
C4 H9 0.960 no . .
C6 H10 0.960 no . .
C6 H11 0.960 no . .
C6 H12 0.960 no . .
C7 H13 0.960 no . .
C7 H14 0.960 no . .
C7 H15 0.960 no . .
C8 H16 0.960 no . .
C8 H17 0.960 no . .
C8 H18 0.960 no . .
C9 H19 0.970 no . .
C9 H20 0.970 no . .
C11 H21 0.930 no . .
C13 H22 0.930 no . .
C16 H23 0.930 no . .
C17 H24 0.930 no . .
C18 H25 0.930 no . .
C19 H26 0.930 no . .
C20 H27 0.930 no . .
C21 H28 0.930 no . .
C22 H29 0.930 no . .
C23 H30 0.930 no . .
C24 H31 0.930 no . .
C25 H32 0.970 no . .
C25 H33 0.970 no . .
C27 H34 0.960 no . .
C27 H35 0.960 no . .
C27 H36 0.960 no . .
C28 H37 0.960 no . .
C28 H38 0.960 no . .
C28 H39 0.960 no . .
C29 H40 0.960 no . .
C29 H41 0.960 no . .
C29 H42 0.960 no . .
C31 H43 0.960 no . .
C31 H44 0.960 no . .
C31 H45 0.960 no . .
C32 H46 0.960 no . .
C32 H47 0.960 no . .
C32 H48 0.960 no . .
C33 H49 0.960 no . .
C33 H50 0.960 no . .
C33 H51 0.960 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
Cl1 Mo1 Cl2 92.63(10) yes . . .
Cl1 Mo1 Cl3 174.83(8) yes . . .
Cl1 Mo1 P1 91.82(9) yes . . .
Cl1 Mo1 P2 87.40(10) yes . . .
Cl1 Mo1 N1 88.06(18) yes . . .
Cl2 Mo1 Cl3 92.45(9) yes . . .
Cl2 Mo1 P1 102.34(9) yes . . .
Cl2 Mo1 P2 102.14(8) yes . . .
Cl2 Mo1 N1 179.3(2) yes . . .
Cl3 Mo1 P1 88.05(9) yes . . .
Cl3 Mo1 P2 90.57(8) yes . . .
Cl3 Mo1 N1 86.87(17) yes . . .
P1 Mo1 P2 155.51(7) yes . . .
P1 Mo1 N1 77.37(15) yes . . .
P2 Mo1 N1 78.14(15) yes . . .
C15 Fe1 C16 42.5(3) yes . . .
C15 Fe1 C17 68.9(4) yes . . .
C15 Fe1 C18 69.2(4) yes . . .
C15 Fe1 C19 41.2(4) yes . . .
C15 Fe1 C20 164.3(5) yes . . .
C15 Fe1 C21 155.0(5) yes . . .
C15 Fe1 C22 119.8(4) yes . . .
C15 Fe1 C23 107.9(3) yes . . .
C15 Fe1 C24 125.9(4) yes . . .
C16 Fe1 C17 40.9(4) yes . . .
C16 Fe1 C18 69.2(5) yes . . .
C16 Fe1 C19 69.7(4) yes . . .
C16 Fe1 C20 125.1(4) yes . . .
C16 Fe1 C21 161.5(4) yes . . .
C16 Fe1 C22 155.4(4) yes . . .
C16 Fe1 C23 120.1(4) yes . . .
C16 Fe1 C24 106.5(5) yes . . .
C17 Fe1 C18 39.6(5) yes . . .
C17 Fe1 C19 67.2(4) yes . . .
C17 Fe1 C20 108.0(4) yes . . .
C17 Fe1 C21 125.3(4) yes . . .
C17 Fe1 C22 162.6(5) yes . . .
C17 Fe1 C23 155.6(5) yes . . .
C17 Fe1 C24 120.6(5) yes . . .
C18 Fe1 C19 40.3(4) yes . . .
C18 Fe1 C20 119.0(4) yes . . .
C18 Fe1 C21 107.6(5) yes . . .
C18 Fe1 C22 126.3(5) yes . . .
C18 Fe1 C23 163.8(5) yes . . .
C18 Fe1 C24 154.0(4) yes . . .
C19 Fe1 C20 153.2(4) yes . . .
C19 Fe1 C21 120.3(6) yes . . .
C19 Fe1 C22 108.5(5) yes . . .
C19 Fe1 C23 127.2(4) yes . . .
C19 Fe1 C24 164.3(3) yes . . .
C20 Fe1 C21 39.3(6) yes . . .
C20 Fe1 C22 67.7(4) yes . . .
C20 Fe1 C23 68.1(4) yes . . .
C20 Fe1 C24 41.3(4) yes . . .
C21 Fe1 C22 40.9(4) yes . . .
C21 Fe1 C23 67.9(4) yes . . .
C21 Fe1 C24 68.0(5) yes . . .
C22 Fe1 C23 40.3(5) yes . . .
C22 Fe1 C24 68.2(5) yes . . .
C23 Fe1 C24 40.5(4) yes . . .
Mo1 P1 C1 119.0(4) yes . . .
Mo1 P1 C5 121.8(3) yes . . .
Mo1 P1 C9 93.3(3) yes . . .
C1 P1 C5 108.4(4) yes . . .
C1 P1 C9 104.3(3) yes . . .
C5 P1 C9 106.4(5) yes . . .
Mo1 P2 C25 91.6(3) yes . . .
Mo1 P2 C26 121.3(4) yes . . .
Mo1 P2 C30 121.3(4) yes . . .
C25 P2 C26 104.7(4) yes . . .
C25 P2 C30 104.2(3) yes . . .
C26 P2 C30 108.7(5) yes . . .
Mo1 N1 C10 122.4(5) yes . . .
Mo1 N1 C14 119.6(4) yes . . .
C10 N1 C14 118.0(5) yes . . .
P1 C1 C2 109.7(5) yes . . .
P1 C1 C3 113.6(7) yes . . .
P1 C1 C4 108.2(5) yes . . .
C2 C1 C3 109.7(7) yes . . .
C2 C1 C4 108.9(8) yes . . .
C3 C1 C4 106.6(6) yes . . .
P1 C5 C6 107.9(6) yes . . .
P1 C5 C7 109.5(8) yes . . .
P1 C5 C8 113.9(6) yes . . .
C6 C5 C7 108.1(6) yes . . .
C6 C5 C8 106.7(9) yes . . .
C7 C5 C8 110.5(8) yes . . .
P1 C9 C10 114.1(6) yes . . .
N1 C10 C9 116.5(5) yes . . .
N1 C10 C11 121.3(7) yes . . .
C9 C10 C11 122.2(7) yes . . .
C10 C11 C12 121.9(7) yes . . .
C11 C12 C13 116.2(5) yes . . .
C11 C12 C15 125.1(7) yes . . .
C13 C12 C15 118.7(8) yes . . .
C12 C13 C14 120.3(7) yes . . .
N1 C14 C13 122.3(6) yes . . .
N1 C14 C25 118.5(5) yes . . .
C13 C14 C25 119.1(6) yes . . .
Fe1 C15 C12 124.7(6) yes . . .
Fe1 C15 C16 68.6(5) yes . . .
Fe1 C15 C19 68.5(6) yes . . .
C12 C15 C16 126.1(9) yes . . .
C12 C15 C19 128.0(8) yes . . .
C16 C15 C19 105.8(7) yes . . .
Fe1 C16 C15 68.9(5) yes . . .
Fe1 C16 C17 70.0(6) yes . . .
C15 C16 C17 105.5(9) yes . . .
Fe1 C17 C16 69.1(5) yes . . .
Fe1 C17 C18 69.4(6) yes . . .
C16 C17 C18 110.4(7) yes . . .
Fe1 C18 C17 71.0(7) yes . . .
Fe1 C18 C19 69.5(6) yes . . .
C17 C18 C19 108.4(9) yes . . .
Fe1 C19 C15 70.3(6) yes . . .
Fe1 C19 C18 70.2(7) yes . . .
C15 C19 C18 109.9(9) yes . . .
Fe1 C20 C21 70.2(7) yes . . .
Fe1 C20 C24 68.4(7) yes . . .
C21 C20 C24 107.9(8) yes . . .
Fe1 C21 C20 70.6(7) yes . . .
Fe1 C21 C22 68.9(6) yes . . .
C20 C21 C22 108.6(10) yes . . .
Fe1 C22 C21 70.2(6) yes . . .
Fe1 C22 C23 69.5(6) yes . . .
C21 C22 C23 107.4(10) yes . . .
Fe1 C23 C22 70.2(6) yes . . .
Fe1 C23 C24 70.0(6) yes . . .
C22 C23 C24 108.9(8) yes . . .
Fe1 C24 C20 70.3(7) yes . . .
Fe1 C24 C23 69.6(7) yes . . .
C20 C24 C23 107.1(10) yes . . .
P2 C25 C14 113.0(6) yes . . .
P2 C26 C27 105.3(8) yes . . .
P2 C26 C28 112.3(5) yes . . .
P2 C26 C29 110.7(9) yes . . .
C27 C26 C28 107.9(11) yes . . .
C27 C26 C29 107.8(8) yes . . .
C28 C26 C29 112.5(11) yes . . .
P2 C30 C31 115.2(8) yes . . .
P2 C30 C32 107.8(5) yes . . .
P2 C30 C33 107.4(5) yes . . .
C31 C30 C32 110.2(7) yes . . .
C31 C30 C33 106.8(7) yes . . .
C32 C30 C33 109.2(9) yes . . .
C34 C35 C36 89.5(18) yes . . .
C35 C36 C37 101(2) yes . . .
C36 C37 C38 107.1(13) yes . . .
C37 C38 C39 101.7(13) yes . . .
C1 C2 H1 109.643 no . . .
C1 C2 H2 110.575 no . . .
C1 C2 H3 108.281 no . . .
H1 C2 H2 109.434 no . . .
H1 C2 H3 109.448 no . . .
H2 C2 H3 109.438 no . . .
C1 C3 H4 111.292 no . . .
C1 C3 H5 109.067 no . . .
C1 C3 H6 108.126 no . . .
H4 C3 H5 109.442 no . . .
H4 C3 H6 109.448 no . . .
H5 C3 H6 109.436 no . . .
C1 C4 H7 109.201 no . . .
C1 C4 H8 111.722 no . . .
C1 C4 H9 107.547 no . . .
H7 C4 H8 109.441 no . . .
H7 C4 H9 109.445 no . . .
H8 C4 H9 109.444 no . . .
C5 C6 H10 109.788 no . . .
C5 C6 H11 110.854 no . . .
C5 C6 H12 107.845 no . . .
H10 C6 H11 109.441 no . . .
H10 C6 H12 109.436 no . . .
H11 C6 H12 109.448 no . . .
C5 C7 H13 106.362 no . . .
C5 C7 H14 111.609 no . . .
C5 C7 H15 110.485 no . . .
H13 C7 H14 109.442 no . . .
H13 C7 H15 109.436 no . . .
H14 C7 H15 109.444 no . . .
C5 C8 H16 110.039 no . . .
C5 C8 H17 110.257 no . . .
C5 C8 H18 108.192 no . . .
H16 C8 H17 109.441 no . . .
H16 C8 H18 109.441 no . . .
H17 C8 H18 109.449 no . . .
P1 C9 H19 119.539 no . . .
P1 C9 H20 118.359 no . . .
C10 C9 H19 98.787 no . . .
C10 C9 H20 97.106 no . . .
H19 C9 H20 105.096 no . . .
C10 C11 H21 119.895 no . . .
C12 C11 H21 118.181 no . . .
C12 C13 H22 119.933 no . . .
C14 C13 H22 119.484 no . . .
Fe1 C16 H23 124.724 no . . .
C15 C16 H23 127.970 no . . .
C17 C16 H23 126.498 no . . .
Fe1 C17 H24 131.457 no . . .
C16 C17 H24 124.277 no . . .
C18 C17 H24 125.252 no . . .
Fe1 C18 H25 120.055 no . . .
C17 C18 H25 127.496 no . . .
C19 C18 H25 123.796 no . . .
Fe1 C19 H26 129.404 no . . .
C15 C19 H26 120.162 no . . .
C18 C19 H26 129.801 no . . .
Fe1 C20 H27 130.198 no . . .
C21 C20 H27 128.037 no . . .
C24 C20 H27 123.884 no . . .
Fe1 C21 H28 127.241 no . . .
C20 C21 H28 125.046 no . . .
C22 C21 H28 126.338 no . . .
Fe1 C22 H29 122.314 no . . .
C21 C22 H29 127.082 no . . .
C23 C22 H29 125.336 no . . .
Fe1 C23 H30 125.687 no . . .
C22 C23 H30 126.902 no . . .
C24 C23 H30 124.183 no . . .
Fe1 C24 H31 124.510 no . . .
C20 C24 H31 126.480 no . . .
C23 C24 H31 126.427 no . . .
P2 C25 H32 116.316 no . . .
P2 C25 H33 120.329 no . . .
C14 C25 H32 98.842 no . . .
C14 C25 H33 99.951 no . . .
H32 C25 H33 105.191 no . . .
C26 C27 H34 114.681 no . . .
C26 C27 H35 110.042 no . . .
C26 C27 H36 103.571 no . . .
H34 C27 H35 109.447 no . . .
H34 C27 H36 109.447 no . . .
H35 C27 H36 109.440 no . . .
C26 C28 H37 109.148 no . . .
C26 C28 H38 109.373 no . . .
C26 C28 H39 109.978 no . . .
H37 C28 H38 109.438 no . . .
H37 C28 H39 109.451 no . . .
H38 C28 H39 109.438 no . . .
C26 C29 H40 112.803 no . . .
C26 C29 H41 102.816 no . . .
C26 C29 H42 112.657 no . . .
H40 C29 H41 109.437 no . . .
H40 C29 H42 109.445 no . . .
H41 C29 H42 109.445 no . . .
C30 C31 H43 105.801 no . . .
C30 C31 H44 112.739 no . . .
C30 C31 H45 109.873 no . . .
H43 C31 H44 109.448 no . . .
H43 C31 H45 109.446 no . . .
H44 C31 H45 109.445 no . . .
C30 C32 H46 110.201 no . . .
C30 C32 H47 109.513 no . . .
C30 C32 H48 108.785 no . . .
H46 C32 H47 109.444 no . . .
H46 C32 H48 109.445 no . . .
H47 C32 H48 109.436 no . . .
C30 C33 H49 111.860 no . . .
C30 C33 H50 107.606 no . . .
C30 C33 H51 109.007 no . . .
H49 C33 H50 109.438 no . . .
H49 C33 H51 109.444 no . . .
H50 C33 H51 109.443 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
Cl1 Mo1 P1 C1 9.00(10) no . . . .
Cl1 Mo1 P1 C5 -131.10(12) no . . . .
Cl1 Mo1 P1 C9 117.29(10) no . . . .
Cl1 Mo1 P2 C25 -57.19(9) no . . . .
Cl1 Mo1 P2 C26 51.10(12) no . . . .
Cl1 Mo1 P2 C30 -164.91(9) no . . . .
Cl1 Mo1 N1 C10 -116.9(4) no . . . .
Cl1 Mo1 N1 C14 65.2(4) no . . . .
Cl2 Mo1 P1 C1 102.09(11) no . . . .
Cl2 Mo1 P1 C5 -38.01(14) no . . . .
Cl2 Mo1 P1 C9 -149.61(11) no . . . .
Cl2 Mo1 P2 C25 -149.33(10) no . . . .
Cl2 Mo1 P2 C26 -41.03(14) no . . . .
Cl2 Mo1 P2 C30 102.96(11) no . . . .
Cl3 Mo1 P1 C1 -165.83(9) no . . . .
Cl3 Mo1 P1 C5 54.07(11) no . . . .
Cl3 Mo1 P1 C9 -57.54(10) no . . . .
Cl3 Mo1 P2 C25 118.05(9) no . . . .
Cl3 Mo1 P2 C26 -133.65(11) no . . . .
Cl3 Mo1 P2 C30 10.33(9) no . . . .
Cl3 Mo1 N1 C10 64.1(4) no . . . .
Cl3 Mo1 N1 C14 -113.8(4) no . . . .
P1 Mo1 P2 C25 31.5(3) no . . . .
P1 Mo1 P2 C26 139.80(19) no . . . .
P1 Mo1 P2 C30 -76.2(3) no . . . .
P2 Mo1 P1 C1 -78.7(3) no . . . .
P2 Mo1 P1 C5 141.16(19) no . . . .
P2 Mo1 P1 C9 29.6(3) no . . . .
P1 Mo1 N1 C10 -24.6(4) no . . . .
P1 Mo1 N1 C14 157.5(4) no . . . .
N1 Mo1 P1 C1 -78.60(19) no . . . .
N1 Mo1 P1 C5 141.3(2) no . . . .
N1 Mo1 P1 C9 29.69(18) no . . . .
P2 Mo1 N1 C10 155.3(4) no . . . .
P2 Mo1 N1 C14 -22.6(4) no . . . .
N1 Mo1 P2 C25 31.37(18) no . . . .
N1 Mo1 P2 C26 139.7(2) no . . . .
N1 Mo1 P2 C30 -76.35(19) no . . . .
C15 Fe1 C16 C15 0.0(4) no . . . .
C15 Fe1 C16 C17 116.5(7) no . . . .
C16 Fe1 C15 C12 119.9(10) no . . . .
C16 Fe1 C15 C16 0.0(5) no . . . .
C16 Fe1 C15 C19 -118.0(6) no . . . .
C15 Fe1 C17 C16 -40.4(4) no . . . .
C15 Fe1 C17 C18 82.4(5) no . . . .
C17 Fe1 C15 C12 158.9(9) no . . . .
C17 Fe1 C15 C16 38.9(4) no . . . .
C17 Fe1 C15 C19 -79.0(5) no . . . .
C15 Fe1 C18 C17 -81.8(5) no . . . .
C15 Fe1 C18 C19 37.2(4) no . . . .
C18 Fe1 C15 C12 -158.6(8) no . . . .
C18 Fe1 C15 C16 81.5(4) no . . . .
C18 Fe1 C15 C19 -36.5(4) no . . . .
C15 Fe1 C19 C15 0.0(3) no . . . .
C15 Fe1 C19 C18 -120.8(6) no . . . .
C19 Fe1 C15 C12 -122.1(8) no . . . .
C19 Fe1 C15 C16 118.0(5) no . . . .
C19 Fe1 C15 C19 0.0(3) no . . . .
C15 Fe1 C21 C20 167.1(7) no . . . .
C15 Fe1 C21 C22 47.2(13) no . . . .
C21 Fe1 C15 C12 -71.4(13) no . . . .
C21 Fe1 C15 C16 168.6(8) no . . . .
C21 Fe1 C15 C19 50.7(10) no . . . .
C15 Fe1 C22 C21 -159.0(4) no . . . .
C15 Fe1 C22 C23 82.6(6) no . . . .
C22 Fe1 C15 C12 -37.8(9) no . . . .
C22 Fe1 C15 C16 -157.8(5) no . . . .
C22 Fe1 C15 C19 84.3(5) no . . . .
C15 Fe1 C23 C22 -115.3(4) no . . . .
C15 Fe1 C23 C24 124.9(4) no . . . .
C23 Fe1 C15 C12 4.5(8) no . . . .
C23 Fe1 C15 C16 -115.4(4) no . . . .
C23 Fe1 C15 C19 126.7(4) no . . . .
C15 Fe1 C24 C20 167.6(3) no . . . .
C15 Fe1 C24 C23 -74.6(5) no . . . .
C24 Fe1 C15 C12 45.6(8) no . . . .
C24 Fe1 C15 C16 -74.3(5) no . . . .
C24 Fe1 C15 C19 167.8(4) no . . . .
C16 Fe1 C17 C16 0.0(4) no . . . .
C16 Fe1 C17 C18 122.8(8) no . . . .
C17 Fe1 C16 C15 -116.5(8) no . . . .
C17 Fe1 C16 C17 0.0(6) no . . . .
C16 Fe1 C18 C17 -36.1(4) no . . . .
C16 Fe1 C18 C19 82.9(5) no . . . .
C18 Fe1 C16 C15 -81.5(5) no . . . .
C18 Fe1 C16 C17 35.0(4) no . . . .
C16 Fe1 C19 C15 39.5(3) no . . . .
C16 Fe1 C19 C18 -81.3(4) no . . . .
C19 Fe1 C16 C15 -38.3(3) no . . . .
C19 Fe1 C16 C17 78.2(4) no . . . .
C16 Fe1 C20 C21 166.3(4) no . . . .
C16 Fe1 C20 C24 -74.0(5) no . . . .
C20 Fe1 C16 C15 167.0(4) no . . . .
C20 Fe1 C16 C17 -76.5(6) no . . . .
C16 Fe1 C22 C21 163.1(9) no . . . .
C16 Fe1 C22 C23 44.8(13) no . . . .
C22 Fe1 C16 C15 52.0(13) no . . . .
C22 Fe1 C16 C17 168.5(10) no . . . .
C16 Fe1 C23 C22 -160.2(3) no . . . .
C16 Fe1 C23 C24 80.0(4) no . . . .
C23 Fe1 C16 C15 83.8(6) no . . . .
C23 Fe1 C16 C17 -159.7(4) no . . . .
C16 Fe1 C24 C20 124.9(4) no . . . .
C16 Fe1 C24 C23 -117.3(4) no . . . .
C24 Fe1 C16 C15 125.6(4) no . . . .
C24 Fe1 C16 C17 -117.9(4) no . . . .
C17 Fe1 C18 C17 -0.0(4) no . . . .
C17 Fe1 C18 C19 119.0(9) no . . . .
C18 Fe1 C17 C16 -122.8(8) no . . . .
C18 Fe1 C17 C18 0.0(5) no . . . .
C17 Fe1 C19 C15 83.6(5) no . . . .
C17 Fe1 C19 C18 -37.2(4) no . . . .
C19 Fe1 C17 C16 -84.9(5) no . . . .
C19 Fe1 C17 C18 37.9(4) no . . . .
C17 Fe1 C20 C21 124.2(5) no . . . .
C17 Fe1 C20 C24 -116.1(5) no . . . .
C20 Fe1 C17 C16 123.2(5) no . . . .
C20 Fe1 C17 C18 -114.0(5) no . . . .
C17 Fe1 C21 C20 -74.5(7) no . . . .
C17 Fe1 C21 C22 165.6(5) no . . . .
C21 Fe1 C17 C16 163.1(6) no . . . .
C21 Fe1 C17 C18 -74.1(7) no . . . .
C17 Fe1 C23 C22 166.5(8) no . . . .
C17 Fe1 C23 C24 46.7(10) no . . . .
C23 Fe1 C17 C16 46.5(11) no . . . .
C23 Fe1 C17 C18 169.3(7) no . . . .
C17 Fe1 C24 C20 82.6(5) no . . . .
C17 Fe1 C24 C23 -159.6(4) no . . . .
C24 Fe1 C17 C16 79.7(6) no . . . .
C24 Fe1 C17 C18 -157.5(4) no . . . .
C18 Fe1 C19 C15 120.8(8) no . . . .
C18 Fe1 C19 C18 0.0(6) no . . . .
C19 Fe1 C18 C17 -119.0(9) no . . . .
C19 Fe1 C18 C19 0.0(5) no . . . .
C18 Fe1 C20 C21 82.4(5) no . . . .
C18 Fe1 C20 C24 -157.9(5) no . . . .
C20 Fe1 C18 C17 83.4(6) no . . . .
C20 Fe1 C18 C19 -157.6(5) no . . . .
C18 Fe1 C21 C20 -114.6(5) no . . . .
C18 Fe1 C21 C22 125.5(5) no . . . .
C21 Fe1 C18 C17 124.6(5) no . . . .
C21 Fe1 C18 C19 -116.4(6) no . . . .
C18 Fe1 C22 C21 -74.1(7) no . . . .
C18 Fe1 C22 C23 167.5(4) no . . . .
C22 Fe1 C18 C17 165.9(4) no . . . .
C22 Fe1 C18 C19 -75.1(7) no . . . .
C18 Fe1 C24 C20 48.7(12) no . . . .
C18 Fe1 C24 C23 166.5(9) no . . . .
C24 Fe1 C18 C17 48.9(13) no . . . .
C24 Fe1 C18 C19 167.9(8) no . . . .
C19 Fe1 C20 C21 49.2(9) no . . . .
C19 Fe1 C20 C24 168.9(6) no . . . .
C20 Fe1 C19 C15 168.6(6) no . . . .
C20 Fe1 C19 C18 47.7(10) no . . . .
C19 Fe1 C21 C20 -156.7(4) no . . . .
C19 Fe1 C21 C22 83.4(6) no . . . .
C21 Fe1 C19 C15 -157.7(4) no . . . .
C21 Fe1 C19 C18 81.5(5) no . . . .
C19 Fe1 C22 C21 -115.3(5) no . . . .
C19 Fe1 C22 C23 126.3(4) no . . . .
C22 Fe1 C19 C15 -114.4(4) no . . . .
C22 Fe1 C19 C18 124.8(4) no . . . .
C19 Fe1 C23 C22 -73.7(5) no . . . .
C19 Fe1 C23 C24 166.4(4) no . . . .
C23 Fe1 C19 C15 -73.5(6) no . . . .
C23 Fe1 C19 C18 165.7(4) no . . . .
C20 Fe1 C21 C20 0.0(4) no . . . .
C20 Fe1 C21 C22 -119.9(9) no . . . .
C21 Fe1 C20 C21 0.0(5) no . . . .
C21 Fe1 C20 C24 119.7(6) no . . . .
C20 Fe1 C22 C21 36.4(5) no . . . .
C20 Fe1 C22 C23 -82.0(6) no . . . .
C22 Fe1 C20 C21 -37.8(4) no . . . .
C22 Fe1 C20 C24 81.9(5) no . . . .
C20 Fe1 C23 C22 80.9(5) no . . . .
C20 Fe1 C23 C24 -39.0(4) no . . . .
C23 Fe1 C20 C21 -81.5(4) no . . . .
C23 Fe1 C20 C24 38.2(4) no . . . .
C20 Fe1 C24 C20 0.0(4) no . . . .
C20 Fe1 C24 C23 117.8(7) no . . . .
C24 Fe1 C20 C21 -119.7(6) no . . . .
C24 Fe1 C20 C24 0.0(4) no . . . .
C21 Fe1 C22 C21 0.0(7) no . . . .
C21 Fe1 C22 C23 -118.4(10) no . . . .
C22 Fe1 C21 C20 119.9(10) no . . . .
C22 Fe1 C21 C22 0.0(6) no . . . .
C21 Fe1 C23 C22 38.4(5) no . . . .
C21 Fe1 C23 C24 -81.4(5) no . . . .
C23 Fe1 C21 C20 82.0(6) no . . . .
C23 Fe1 C21 C22 -37.9(5) no . . . .
C21 Fe1 C24 C20 -36.4(4) no . . . .
C21 Fe1 C24 C23 81.4(5) no . . . .
C24 Fe1 C21 C20 38.2(4) no . . . .
C24 Fe1 C21 C22 -81.7(6) no . . . .
C22 Fe1 C23 C22 -0.0(5) no . . . .
C22 Fe1 C23 C24 -119.9(7) no . . . .
C23 Fe1 C22 C21 118.4(8) no . . . .
C23 Fe1 C22 C23 0.0(4) no . . . .
C22 Fe1 C24 C20 -80.6(4) no . . . .
C22 Fe1 C24 C23 37.2(4) no . . . .
C24 Fe1 C22 C21 81.1(5) no . . . .
C24 Fe1 C22 C23 -37.3(4) no . . . .
C23 Fe1 C24 C20 -117.8(7) no . . . .
C23 Fe1 C24 C23 0.0(4) no . . . .
C24 Fe1 C23 C22 119.9(7) no . . . .
C24 Fe1 C23 C24 0.0(5) no . . . .
Mo1 P1 C1 C2 -64.2(6) no . . . .
Mo1 P1 C1 C3 172.7(3) no . . . .
Mo1 P1 C1 C4 54.5(5) no . . . .
Mo1 P1 C5 C6 -23.1(6) no . . . .
Mo1 P1 C5 C7 94.4(4) no . . . .
Mo1 P1 C5 C8 -141.4(3) no . . . .
Mo1 P1 C9 C10 -39.7(4) no . . . .
C1 P1 C5 C6 -166.8(4) no . . . .
C1 P1 C5 C7 -49.3(5) no . . . .
C1 P1 C5 C8 74.9(5) no . . . .
C5 P1 C1 C2 80.7(6) no . . . .
C5 P1 C1 C3 -42.4(5) no . . . .
C5 P1 C1 C4 -160.6(5) no . . . .
C1 P1 C9 C10 81.3(5) no . . . .
C9 P1 C1 C2 -166.2(5) no . . . .
C9 P1 C1 C3 70.6(5) no . . . .
C9 P1 C1 C4 -47.6(6) no . . . .
C5 P1 C9 C10 -164.2(4) no . . . .
C9 P1 C5 C6 81.6(5) no . . . .
C9 P1 C5 C7 -161.0(4) no . . . .
C9 P1 C5 C8 -36.7(6) no . . . .
Mo1 P2 C25 C14 -43.4(4) no . . . .
Mo1 P2 C26 C27 -18.8(7) no . . . .
Mo1 P2 C26 C28 -135.9(6) no . . . .
Mo1 P2 C26 C29 97.4(8) no . . . .
Mo1 P2 C30 C31 171.1(3) no . . . .
Mo1 P2 C30 C32 -65.3(5) no . . . .
Mo1 P2 C30 C33 52.3(5) no . . . .
C25 P2 C26 C27 82.4(5) no . . . .
C25 P2 C26 C28 -34.8(9) no . . . .
C25 P2 C26 C29 -161.4(6) no . . . .
C26 P2 C25 C14 -166.4(6) no . . . .
C25 P2 C30 C31 70.4(5) no . . . .
C25 P2 C30 C32 -166.1(5) no . . . .
C25 P2 C30 C33 -48.5(6) no . . . .
C30 P2 C25 C14 79.5(5) no . . . .
C26 P2 C30 C31 -40.9(5) no . . . .
C26 P2 C30 C32 82.6(6) no . . . .
C26 P2 C30 C33 -159.7(5) no . . . .
C30 P2 C26 C27 -166.7(5) no . . . .
C30 P2 C26 C28 76.2(8) no . . . .
C30 P2 C26 C29 -50.5(8) no . . . .
Mo1 N1 C10 C9 5.0(8) no . . . .
Mo1 N1 C10 C11 -176.0(4) no . . . .
Mo1 N1 C14 C13 175.8(4) no . . . .
Mo1 N1 C14 C25 -0.1(7) no . . . .
C10 N1 C14 C13 -2.2(9) no . . . .
C10 N1 C14 C25 -178.1(5) no . . . .
C14 N1 C10 C9 -177.0(5) no . . . .
C14 N1 C10 C11 1.9(9) no . . . .
P1 C9 C10 N1 29.1(8) no . . . .
P1 C9 C10 C11 -149.9(5) no . . . .
N1 C10 C11 C12 0.4(11) no . . . .
C9 C10 C11 C12 179.3(6) no . . . .
C10 C11 C12 C13 -2.3(11) no . . . .
C10 C11 C12 C15 175.9(6) no . . . .
C11 C12 C13 C14 2.0(10) no . . . .
C11 C12 C15 Fe1 -86.5(9) no . . . .
C11 C12 C15 C16 0.9(13) no . . . .
C11 C12 C15 C19 -175.1(7) no . . . .
C13 C12 C15 Fe1 91.6(10) no . . . .
C13 C12 C15 C16 179.0(7) no . . . .
C13 C12 C15 C19 3.0(13) no . . . .
C15 C12 C13 C14 -176.3(7) no . . . .
C12 C13 C14 N1 0.3(10) no . . . .
C12 C13 C14 C25 176.1(6) no . . . .
N1 C14 C25 P2 35.8(8) no . . . .
C13 C14 C25 P2 -140.2(6) no . . . .
Fe1 C15 C16 Fe1 0.00(5) no . . . .
Fe1 C15 C16 C17 -60.8(5) no . . . .
Fe1 C15 C19 Fe1 0.00(4) no . . . .
Fe1 C15 C19 C18 59.3(6) no . . . .
C12 C15 C16 Fe1 -118.1(9) no . . . .
C12 C15 C16 C17 -178.8(8) no . . . .
C12 C15 C19 Fe1 117.9(9) no . . . .
C12 C15 C19 C18 177.2(8) no . . . .
C16 C15 C19 Fe1 -58.7(6) no . . . .
C16 C15 C19 C18 0.6(10) no . . . .
C19 C15 C16 Fe1 58.6(7) no . . . .
C19 C15 C16 C17 -2.1(10) no . . . .
Fe1 C16 C17 Fe1 0.00(6) no . . . .
Fe1 C16 C17 C18 -57.1(6) no . . . .
C15 C16 C17 Fe1 60.1(7) no . . . .
C15 C16 C17 C18 3.0(11) no . . . .
Fe1 C17 C18 Fe1 0.00(4) no . . . .
Fe1 C17 C18 C19 -59.7(7) no . . . .
C16 C17 C18 Fe1 56.9(8) no . . . .
C16 C17 C18 C19 -2.8(13) no . . . .
Fe1 C18 C19 Fe1 0.00(4) no . . . .
Fe1 C18 C19 C15 -59.3(7) no . . . .
C17 C18 C19 Fe1 60.6(9) no . . . .
C17 C18 C19 C15 1.3(13) no . . . .
Fe1 C20 C21 Fe1 0.00(4) no . . . .
Fe1 C20 C21 C22 58.6(7) no . . . .
Fe1 C20 C24 Fe1 0.00(4) no . . . .
Fe1 C20 C24 C23 -60.2(6) no . . . .
C21 C20 C24 Fe1 59.2(9) no . . . .
C21 C20 C24 C23 -0.9(12) no . . . .
C24 C20 C21 Fe1 -58.1(8) no . . . .
C24 C20 C21 C22 0.5(12) no . . . .
Fe1 C21 C22 Fe1 0.00(6) no . . . .
Fe1 C21 C22 C23 59.7(7) no . . . .
C20 C21 C22 Fe1 -59.6(8) no . . . .
C20 C21 C22 C23 0.1(13) no . . . .
Fe1 C22 C23 Fe1 0.00(4) no . . . .
Fe1 C22 C23 C24 59.5(6) no . . . .
C21 C22 C23 Fe1 -60.2(8) no . . . .
C21 C22 C23 C24 -0.7(12) no . . . .
Fe1 C23 C24 Fe1 0.00(4) no . . . .
Fe1 C23 C24 C20 60.7(6) no . . . .
C22 C23 C24 Fe1 -59.6(8) no . . . .
C22 C23 C24 C20 1.0(11) no . . . .
C34 C35 C36 C37 166.4(11) no . . . .
C35 C36 C37 C38 29(2) no . . . .
C36 C37 C38 C39 -176.6(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
Cl1 C2 3.405(10) no . .
Cl1 C4 3.437(8) no . .
Cl1 C14 3.494(6) no . .
Cl1 C25 3.254(7) no . .
Cl1 C27 3.088(12) no . .
Cl3 C6 3.224(10) no . .
Cl3 C9 3.361(7) no . .
Cl3 C10 3.548(7) no . .
Cl3 C32 3.452(11) no . .
Cl3 C33 3.473(10) no . .
N1 C4 3.369(9) no . .
N1 C12 2.827(7) no . .
N1 C33 3.402(10) no . .
C1 C7 3.320(13) no . .
C2 C7 3.288(17) no . .
C3 C5 3.331(12) no . .
C3 C7 3.494(12) no . .
C3 C8 3.328(17) no . .
C3 C9 3.492(11) no . .
C4 C9 3.130(13) no . .
C4 C10 3.140(11) no . .
C8 C9 3.225(15) no . .
C10 C13 2.750(11) no . .
C11 C14 2.721(10) no . .
C11 C16 3.124(9) no . .
C12 C23 3.564(12) no . .
C13 C19 2.994(9) no . .
C13 C33 3.519(11) no . .
C14 C30 3.557(9) no . .
C14 C33 3.071(11) no . .
C25 C27 3.495(10) no . .
C25 C28 3.105(11) no . .
C25 C31 3.505(11) no . .
C25 C33 3.109(13) no . .
C26 C31 3.361(16) no . .
C28 C31 3.368(17) no . .
C29 C30 3.353(13) no . .
C29 C31 3.531(14) no . .
C29 C32 3.344(18) no . .
C35 C38 2.54(3) no . .
Cl1 C16 3.318(10) no . 4_555
C3 C29 3.565(11) no . 4_454
C6 C31 3.524(11) no . 2_555
C16 Cl1 3.318(10) no . 4_454
C18 C24 3.590(15) no . 2_554
C24 C18 3.590(15) no . 2_555
C29 C3 3.565(11) no . 4_555
C31 C6 3.524(11) no . 2_554
Mo1 H7 3.5226 no . .
Mo1 H11 3.3716 no . .
Mo1 H19 3.5294 no . .
Mo1 H32 3.3722 no . .
Mo1 H35 3.3055 no . .
Mo1 H49 3.5354 no . .
Cl1 H2 2.5596 no . .
Cl1 H7 2.5922 no . .
Cl1 H32 2.7197 no . .
Cl1 H34 2.4945 no . .
Cl1 H35 2.8975 no . .
Cl2 H11 2.9851 no . .
Cl2 H35 2.9205 no . .
Cl3 H10 2.6859 no . .
Cl3 H11 2.9402 no . .
Cl3 H19 2.9181 no . .
Cl3 H48 2.5808 no . .
Cl3 H49 2.6353 no . .
P1 H1 2.9567 no . .
P1 H2 2.9047 no . .
P1 H5 2.9627 no . .
P1 H6 3.0042 no . .
P1 H7 2.9194 no . .
P1 H8 2.9346 no . .
P1 H10 2.9629 no . .
P1 H11 2.9034 no . .
P1 H14 2.9144 no . .
P1 H15 3.0357 no . .
P1 H16 3.0989 no . .
P1 H17 2.9974 no . .
P2 H34 2.9358 no . .
P2 H35 2.8374 no . .
P2 H36 3.5638 no . .
P2 H38 2.9638 no . .
P2 H39 3.0108 no . .
P2 H40 2.9540 no . .
P2 H41 2.8622 no . .
P2 H44 3.0573 no . .
P2 H45 3.0649 no . .
P2 H47 2.9137 no . .
P2 H48 2.8692 no . .
P2 H49 2.8713 no . .
P2 H50 2.8835 no . .
N1 H7 2.9068 no . .
N1 H8 3.1093 no . .
N1 H19 2.8165 no . .
N1 H20 3.0949 no . .
N1 H21 3.2225 no . .
N1 H22 3.2400 no . .
N1 H32 2.7552 no . .
N1 H33 3.1575 no . .
N1 H49 2.8704 no . .
N1 H50 3.1896 no . .
C1 H14 3.4368 no . .
C1 H15 2.9612 no . .
C1 H16 3.3696 no . .
C1 H20 3.0162 no . .
C2 H4 2.6907 no . .
C2 H5 3.3139 no . .
C2 H6 2.6501 no . .
C2 H7 2.6559 no . .
C2 H8 3.3450 no . .
C2 H9 2.6613 no . .
C2 H14 3.0763 no . .
C2 H15 2.8642 no . .
C3 H1 2.6782 no . .
C3 H2 3.3241 no . .
C3 H3 2.6372 no . .
C3 H7 3.2961 no . .
C3 H8 2.6856 no . .
C3 H9 2.5843 no . .
C3 H15 2.8590 no . .
C3 H16 2.6508 no . .
C3 H20 3.1829 no . .
C4 H1 3.3351 no . .
C4 H2 2.6992 no . .
C4 H3 2.6420 no . .
C4 H4 2.6331 no . .
C4 H5 2.6435 no . .
C4 H6 3.2953 no . .
C4 H20 3.0636 no . .
C5 H1 3.3080 no . .
C5 H5 3.4361 no . .
C5 H6 2.9102 no . .
C5 H19 3.1842 no . .
C5 H20 3.4235 no . .
C6 H13 2.5961 no . .
C6 H14 2.7423 no . .
C6 H15 3.3495 no . .
C6 H16 3.3296 no . .
C6 H17 2.7033 no . .
C6 H18 2.5922 no . .
C6 H19 3.4086 no . .
C7 H1 2.5705 no . .
C7 H6 2.8154 no . .
C7 H10 3.3447 no . .
C7 H11 2.7167 no . .
C7 H12 2.6410 no . .
C7 H16 2.7007 no . .
C7 H17 3.3686 no . .
C7 H18 2.7214 no . .
C8 H5 3.1117 no . .
C8 H6 2.8495 no . .
C8 H10 2.6430 no . .
C8 H11 3.3356 no . .
C8 H12 2.6427 no . .
C8 H13 2.6882 no . .
C8 H14 3.3786 no . .
C8 H15 2.7089 no . .
C8 H19 3.2696 no . .
C8 H20 3.2645 no . .
C9 H5 3.0606 no . .
C9 H7 3.3617 no . .
C9 H8 2.6728 no . .
C9 H10 3.2446 no . .
C9 H16 3.4542 no . .
C9 H17 2.7627 no . .
C9 H21 2.6828 no . .
C10 H7 3.0725 no . .
C10 H8 2.5567 no . .
C10 H49 3.4233 no . .
C11 H8 2.9281 no . .
C11 H19 2.7702 no . .
C11 H20 2.4118 no . .
C11 H22 3.2276 no . .
C11 H23 3.0187 no . .
C11 H30 3.5315 no . .
C12 H23 2.9347 no . .
C12 H26 2.8062 no . .
C12 H30 3.2979 no . .
C12 H50 3.5250 no . .
C13 H21 3.2185 no . .
C13 H26 2.7584 no . .
C13 H32 2.8457 no . .
C13 H33 2.3752 no . .
C13 H49 3.5050 no . .
C13 H50 2.7227 no . .
C14 H7 3.4648 no . .
C14 H49 2.9249 no . .
C14 H50 2.5246 no . .
C15 H21 2.7000 no . .
C15 H22 2.5979 no . .
C15 H24 3.2138 no . .
C15 H25 3.1969 no . .
C15 H30 3.4085 no . .
C16 H21 2.8179 no . .
C16 H25 3.2067 no . .
C16 H26 3.2021 no . .
C16 H31 3.3516 no . .
C17 H26 3.1602 no . .
C17 H27 3.5142 no . .
C18 H23 3.2015 no . .
C18 H28 3.4409 no . .
C19 H22 2.6762 no . .
C19 H23 3.2261 no . .
C19 H24 3.1459 no . .
C19 H29 3.3667 no . .
C20 H24 3.5345 no . .
C20 H29 3.1727 no . .
C20 H30 3.1771 no . .
C21 H25 3.3202 no . .
C21 H30 3.1769 no . .
C21 H31 3.1733 no . .
C22 H26 3.4709 no . .
C22 H27 3.1804 no . .
C22 H31 3.1723 no . .
C23 H27 3.1704 no . .
C23 H28 3.1722 no . .
C24 H23 3.3593 no . .
C24 H28 3.1748 no . .
C24 H29 3.1676 no . .
C25 H22 2.6385 no . .
C25 H34 3.1876 no . .
C25 H38 3.1854 no . .
C25 H39 2.7188 no . .
C25 H44 3.1546 no . .
C25 H49 3.2803 no . .
C25 H50 2.6421 no . .
C26 H32 3.1097 no . .
C26 H33 3.3335 no . .
C26 H44 3.5107 no . .
C26 H45 2.9912 no . .
C26 H47 3.2977 no . .
C27 H32 3.2637 no . .
C27 H37 2.6946 no . .
C27 H38 3.3049 no . .
C27 H39 2.6008 no . .
C27 H40 2.6635 no . .
C27 H41 3.2455 no . .
C27 H42 2.7184 no . .
C28 H32 3.1673 no . .
C28 H33 3.0776 no . .
C28 H34 2.6851 no . .
C28 H35 3.3124 no . .
C28 H36 2.5910 no . .
C28 H40 3.3749 no . .
C28 H41 2.6660 no . .
C28 H42 2.7139 no . .
C28 H44 3.1681 no . .
C28 H45 2.9583 no . .
C29 H34 3.3287 no . .
C29 H35 2.6307 no . .
C29 H36 2.5404 no . .
C29 H37 2.6613 no . .
C29 H38 2.7792 no . .
C29 H39 3.3485 no . .
C29 H45 2.8860 no . .
C29 H47 2.6170 no . .
C30 H33 3.0635 no . .
C30 H38 3.2718 no . .
C30 H40 3.5350 no . .
C30 H41 2.8283 no . .
C31 H33 3.2365 no . .
C31 H38 2.6283 no . .
C31 H41 2.7725 no . .
C31 H46 2.6613 no . .
C31 H47 2.7167 no . .
C31 H48 3.3150 no . .
C31 H49 3.2842 no . .
C31 H50 2.5759 no . .
C31 H51 2.5833 no . .
C32 H40 3.1874 no . .
C32 H41 2.7929 no . .
C32 H43 2.6237 no . .
C32 H44 3.3498 no . .
C32 H45 2.6656 no . .
C32 H49 2.7029 no . .
C32 H50 3.3107 no . .
C32 H51 2.6648 no . .
C33 H30 3.4404 no . .
C33 H33 3.1404 no . .
C33 H43 2.5368 no . .
C33 H44 2.6486 no . .
C33 H45 3.2723 no . .
C33 H46 2.6906 no . .
C33 H47 3.3209 no . .
C33 H48 2.6523 no . .
H1 H4 2.9734 no . .
H1 H5 3.5465 no . .
H1 H6 2.4835 no . .
H1 H7 3.5471 no . .
H1 H9 3.5271 no . .
H1 H13 3.4253 no . .
H1 H14 2.3392 no . .
H1 H15 2.1032 no . .
H2 H4 3.5654 no . .
H2 H6 3.5350 no . .
H2 H7 2.5003 no . .
H2 H8 3.5779 no . .
H2 H9 2.9694 no . .
H2 H14 3.2611 no . .
H2 H15 3.4779 no . .
H3 H4 2.4833 no . .
H3 H5 3.5157 no . .
H3 H6 2.8995 no . .
H3 H7 2.8837 no . .
H3 H8 3.5336 no . .
H3 H9 2.4449 no . .
H3 H15 3.4606 no . .
H4 H7 3.5019 no . .
H4 H8 2.9425 no . .
H4 H9 2.3909 no . .
H4 H15 3.4768 no . .
H4 H16 3.4637 no . .
H5 H7 3.5310 no . .
H5 H8 2.5105 no . .
H5 H9 2.8739 no . .
H5 H15 3.4396 no . .
H5 H16 2.4334 no . .
H5 H17 3.2415 no . .
H5 H20 2.5330 no . .
H6 H8 3.5672 no . .
H6 H9 3.4588 no . .
H6 H13 3.4608 no . .
H6 H14 3.3921 no . .
H6 H15 2.0781 no . .
H6 H16 2.1187 no . .
H6 H17 3.4203 no . .
H6 H18 3.5014 no . .
H7 H20 3.5215 no . .
H8 H20 2.4178 no . .
H8 H21 3.1573 no . .
H10 H13 3.4702 no . .
H10 H16 3.5495 no . .
H10 H17 2.5050 no . .
H10 H18 2.8211 no . .
H10 H19 2.8187 no . .
H11 H13 2.8942 no . .
H11 H14 2.6021 no . .
H11 H17 3.5786 no . .
H11 H18 3.4910 no . .
H12 H13 2.3660 no . .
H12 H14 2.9747 no . .
H12 H15 3.5012 no . .
H12 H16 3.4992 no . .
H12 H17 2.9812 no . .
H12 H18 2.3866 no . .
H13 H16 2.9490 no . .
H13 H17 3.5670 no . .
H13 H18 2.5203 no . .
H14 H16 3.5859 no . .
H15 H16 2.5203 no . .
H15 H17 3.5827 no . .
H15 H18 2.9868 no . .
H16 H20 3.2767 no . .
H17 H19 2.6112 no . .
H17 H20 2.7431 no . .
H19 H21 2.8418 no . .
H20 H21 2.2649 no . .
H21 H23 2.4534 no . .
H22 H26 2.1808 no . .
H22 H32 2.9270 no . .
H22 H33 2.1828 no . .
H22 H50 2.9349 no . .
H23 H24 2.5095 no . .
H23 H31 3.1916 no . .
H24 H25 2.4920 no . .
H24 H27 3.4807 no . .
H25 H26 2.5135 no . .
H25 H28 3.2120 no . .
H26 H29 3.2944 no . .
H27 H28 2.4855 no . .
H27 H31 2.5107 no . .
H28 H29 2.5371 no . .
H29 H30 2.4933 no . .
H29 H50 3.3148 no . .
H29 H51 3.5423 no . .
H30 H31 2.4748 no . .
H30 H49 3.2775 no . .
H30 H50 3.2249 no . .
H30 H51 3.2435 no . .
H32 H34 2.7121 no . .
H32 H38 3.4781 no . .
H32 H39 2.5542 no . .
H32 H50 3.5861 no . .
H33 H38 2.9338 no . .
H33 H39 2.6500 no . .
H33 H44 2.6497 no . .
H33 H49 3.5381 no . .
H33 H50 2.4711 no . .
H34 H37 2.9956 no . .
H34 H38 3.5504 no . .
H34 H39 2.4537 no . .
H34 H40 3.5755 no . .
H35 H37 3.5647 no . .
H35 H39 3.4943 no . .
H35 H40 2.4749 no . .
H35 H41 3.4665 no . .
H35 H42 2.9872 no . .
H36 H37 2.4537 no . .
H36 H38 3.4798 no . .
H36 H39 2.8250 no . .
H36 H40 2.8401 no . .
H36 H41 3.3984 no . .
H36 H42 2.4400 no . .
H37 H40 3.5499 no . .
H37 H41 2.9017 no . .
H37 H42 2.4898 no . .
H37 H45 3.4843 no . .
H38 H41 2.5655 no . .
H38 H42 3.0443 no . .
H38 H43 3.5085 no . .
H38 H44 2.3586 no . .
H38 H45 2.2249 no . .
H39 H41 3.5450 no . .
H39 H42 3.5682 no . .
H39 H44 3.4672 no . .
H40 H45 3.4886 no . .
H40 H47 2.4155 no . .
H40 H48 3.4068 no . .
H41 H43 3.4195 no . .
H41 H44 3.3547 no . .
H41 H45 2.0463 no . .
H41 H46 3.3974 no . .
H41 H47 2.0698 no . .
H41 H48 3.4199 no . .
H42 H45 3.4377 no . .
H42 H47 3.4234 no . .
H43 H46 2.4300 no . .
H43 H47 2.9677 no . .
H43 H48 3.4718 no . .
H43 H49 3.4257 no . .
H43 H50 2.8007 no . .
H43 H51 2.3198 no . .
H44 H46 3.5571 no . .
H44 H49 3.5423 no . .
H44 H50 2.4314 no . .
H44 H51 2.8892 no . .
H45 H46 2.8977 no . .
H45 H47 2.5339 no . .
H45 H48 3.5515 no . .
H45 H50 3.4697 no . .
H45 H51 3.4570 no . .
H46 H49 2.9920 no . .
H46 H50 3.5542 no . .
H46 H51 2.5081 no . .
H47 H49 3.5729 no . .
H47 H51 3.5442 no . .
H48 H49 2.5080 no . .
H48 H50 3.5253 no . .
H48 H51 2.9228 no . .
Cl1 H23 2.5822 no . 4_555
Cl2 H20 3.5923 no . 4_555
Cl2 H28 3.1761 no . 3_556
Cl2 H38 3.3562 no . 2_555
Cl2 H44 3.4676 no . 2_555
Cl3 H22 2.8182 no . 2_555
Cl3 H26 3.1401 no . 2_555
Cl3 H33 2.8355 no . 2_555
Cl3 H44 3.1213 no . 2_555
C2 H23 3.4671 no . 4_555
C2 H31 3.2406 no . 4_555
C3 H40 3.1268 no . 4_454
C3 H42 3.0975 no . 4_454
C4 H36 3.3706 no . 4_454
C6 H29 3.1393 no . 2_555
C6 H43 3.0890 no . 2_555
C6 H44 3.0538 no . 2_555
C7 H3 3.5926 no . 2_565
C7 H24 3.3676 no . 3_556
C7 H27 3.5543 no . 3_556
C8 H29 3.4124 no . 2_555
C8 H37 3.1847 no . 3_455
C8 H42 3.1761 no . 3_455
C16 H2 3.2420 no . 4_454
C17 H2 3.5436 no . 4_454
C17 H14 3.5415 no . 3_444
C17 H31 3.4534 no . 2_554
C18 H30 3.1773 no . 2_554
C18 H31 3.0325 no . 2_554
C19 H30 3.3003 no . 2_554
C20 H3 3.5974 no . 4_454
C20 H43 3.5156 no . 4_444
C21 H17 3.2499 no . 2_554
C21 H45 3.4655 no . 4_444
C22 H10 3.2414 no . 2_554
C22 H17 3.2213 no . 2_554
C23 H25 3.4788 no . 2_555
C24 H25 3.2879 no . 2_555
C25 H46 3.5445 no . 2_554
C25 H48 3.1056 no . 2_554
C27 H8 3.4554 no . 4_555
C28 H16 3.2560 no . 3_545
C28 H47 3.5648 no . 2_554
C28 H48 3.5877 no . 2_554
C29 H4 3.0532 no . 4_555
C29 H5 3.1750 no . 4_555
C29 H18 3.3047 no . 3_545
C31 H11 3.0170 no . 2_554
C31 H12 3.3909 no . 2_554
C32 H32 3.2257 no . 2_555
C32 H33 3.2136 no . 2_555
C32 H39 3.1147 no . 2_555
C34 H1 3.5374 no . 3_445
C34 H7 3.3085 no . 4_455
C34 H9 3.5995 no . 4_455
C34 H15 3.5349 no . 3_445
C34 H24 3.1531 no . 1_556
C34 H31 3.5138 no . 2_555
C34 H46 3.1935 no . 3_455
C35 H7 3.2980 no . 4_455
C35 H8 3.5741 no . 4_455
C35 H9 3.3953 no . 4_455
C35 H46 3.5049 no . 3_455
C35 H51 3.5406 no . 3_455
C36 H4 3.3973 no . 3_445
C36 H6 3.4882 no . 3_445
C36 H12 3.1896 no . 4_454
C36 H51 3.3165 no . 3_455
C37 H4 3.3854 no . 3_445
C37 H18 3.5224 no . 4_454
C38 H30 3.5998 no . 3_455
C38 H34 3.4995 no . 1_455
C38 H36 3.5867 no . 1_455
C39 H34 3.0581 no . 1_455
C39 H46 3.4716 no . 2_454
C39 H47 3.2156 no . 2_454
H1 C34 3.5374 no . 3_555
H1 H31 2.8582 no . 4_555
H2 C16 3.2420 no . 4_555
H2 C17 3.5436 no . 4_555
H2 H23 2.5971 no . 4_555
H2 H24 3.2254 no . 4_555
H2 H31 3.1177 no . 4_555
H3 C7 3.5926 no . 2_564
H3 C20 3.5974 no . 4_555
H3 H13 2.7104 no . 2_564
H3 H24 3.2562 no . 4_555
H3 H27 3.0783 no . 4_555
H3 H31 3.2088 no . 4_555
H4 C29 3.0532 no . 4_454
H4 C36 3.3973 no . 3_555
H4 C37 3.3854 no . 3_555
H4 H13 3.4912 no . 2_564
H4 H18 3.3807 no . 2_564
H4 H40 2.8347 no . 4_454
H4 H42 2.4226 no . 4_454
H5 C29 3.1750 no . 4_454
H5 H35 3.2804 no . 4_454
H5 H36 3.4581 no . 4_454
H5 H37 3.3218 no . 3_455
H5 H40 2.5867 no . 4_454
H5 H42 2.9282 no . 4_454
H6 C36 3.4882 no . 3_555
H6 H37 3.2625 no . 3_455
H6 H40 3.5869 no . 4_454
H7 C34 3.3085 no . 4_554
H7 C35 3.2980 no . 4_554
H8 C27 3.4554 no . 4_454
H8 C35 3.5741 no . 4_554
H8 H35 3.2902 no . 4_454
H8 H36 2.7597 no . 4_454
H9 C34 3.5995 no . 4_554
H9 C35 3.3953 no . 4_554
H9 H13 3.0717 no . 2_564
H9 H15 3.2668 no . 2_564
H9 H36 3.1081 no . 4_454
H9 H42 3.2996 no . 4_454
H10 C22 3.2414 no . 2_555
H10 H29 2.3218 no . 2_555
H10 H43 3.3233 no . 2_555
H10 H44 3.0439 no . 2_555
H10 H50 3.3340 no . 2_555
H10 H51 3.5739 no . 2_555
H11 C31 3.0170 no . 2_555
H11 H27 3.3468 no . 3_556
H11 H43 2.7406 no . 2_555
H11 H44 2.4702 no . 2_555
H11 H45 3.4853 no . 2_555
H12 C31 3.3910 no . 2_555
H12 C36 3.1896 no . 4_555
H12 H27 3.2316 no . 3_556
H12 H29 3.2301 no . 2_555
H12 H43 2.7308 no . 2_555
H12 H44 3.1787 no . 2_555
H12 H51 3.4292 no . 2_555
H13 H3 2.7104 no . 2_565
H13 H4 3.4912 no . 2_565
H13 H9 3.0717 no . 2_565
H13 H24 3.2433 no . 3_556
H13 H27 3.0332 no . 3_556
H14 C17 3.5415 no . 3_556
H14 H24 2.9453 no . 3_556
H14 H25 3.4094 no . 3_556
H14 H27 3.2139 no . 3_556
H15 C34 3.5349 no . 3_555
H15 H9 3.2668 no . 2_565
H15 H24 3.3670 no . 3_556
H16 C28 3.2560 no . 3_455
H16 H37 2.4197 no . 3_455
H16 H38 3.3423 no . 3_455
H16 H42 2.9971 no . 3_455
H17 C21 3.2499 no . 2_555
H17 C22 3.2213 no . 2_555
H17 H28 2.7810 no . 2_555
H17 H29 2.7567 no . 2_555
H17 H37 3.4434 no . 3_455
H18 C29 3.3047 no . 3_455
H18 C37 3.5224 no . 4_555
H18 H4 3.3807 no . 2_565
H18 H29 3.3817 no . 2_555
H18 H37 3.2834 no . 3_455
H18 H41 3.2525 no . 3_455
H18 H42 2.5354 no . 3_455
H19 H25 3.5746 no . 2_555
H19 H26 3.1017 no . 2_555
H19 H28 3.4535 no . 2_555
H19 H29 3.2295 no . 2_555
H20 Cl2 3.5923 no . 4_454
H20 H35 3.3883 no . 4_454
H21 H25 3.4531 no . 2_555
H21 H35 3.2265 no . 4_454
H22 Cl3 2.8182 no . 2_554
H22 H48 3.1454 no . 2_554
H22 H49 3.2858 no . 2_554
H23 Cl1 2.5822 no . 4_454
H23 C2 3.4671 no . 4_454
H23 H2 2.5971 no . 4_454
H23 H34 3.5304 no . 4_454
H24 C7 3.3676 no . 3_444
H24 C34 3.1531 no . 1_554
H24 H2 3.2254 no . 4_454
H24 H3 3.2562 no . 4_454
H24 H13 3.2433 no . 3_444
H24 H14 2.9453 no . 3_444
H24 H15 3.3670 no . 3_444
H24 H31 3.3273 no . 2_554
H25 C23 3.4788 no . 2_554
H25 C24 3.2879 no . 2_554
H25 H14 3.4094 no . 3_444
H25 H19 3.5746 no . 2_554
H25 H21 3.4531 no . 2_554
H25 H30 3.0227 no . 2_554
H25 H31 2.6530 no . 2_554
H26 Cl3 3.1401 no . 2_554
H26 H19 3.1017 no . 2_554
H26 H30 3.1701 no . 2_554
H26 H49 3.0483 no . 2_554
H27 C7 3.5543 no . 3_444
H27 H3 3.0783 no . 4_454
H27 H11 3.3468 no . 3_444
H27 H12 3.2316 no . 3_444
H27 H13 3.0332 no . 3_444
H27 H14 3.2139 no . 3_444
H27 H43 3.0269 no . 4_444
H27 H45 3.5635 no . 4_444
H28 Cl2 3.1761 no . 3_444
H28 H17 2.7810 no . 2_554
H28 H19 3.4535 no . 2_554
H28 H45 3.1334 no . 4_444
H29 C6 3.1393 no . 2_554
H29 C8 3.4124 no . 2_554
H29 H10 2.3218 no . 2_554
H29 H12 3.2301 no . 2_554
H29 H17 2.7567 no . 2_554
H29 H18 3.3817 no . 2_554
H29 H19 3.2295 no . 2_554
H30 C18 3.1773 no . 2_555
H30 C19 3.3003 no . 2_555
H30 C38 3.5998 no . 3_545
H30 H25 3.0227 no . 2_555
H30 H26 3.1701 no . 2_555
H31 C2 3.2406 no . 4_454
H31 C17 3.4534 no . 2_555
H31 C18 3.0325 no . 2_555
H31 C34 3.5138 no . 2_554
H31 H1 2.8582 no . 4_454
H31 H2 3.1177 no . 4_454
H31 H3 3.2088 no . 4_454
H31 H24 3.3273 no . 2_555
H31 H25 2.6530 no . 2_555
H32 C32 3.2257 no . 2_554
H32 H46 2.8880 no . 2_554
H32 H47 3.4492 no . 2_554
H32 H48 2.8483 no . 2_554
H33 Cl3 2.8355 no . 2_554
H33 C32 3.2136 no . 2_554
H33 H46 3.2397 no . 2_554
H33 H47 3.5820 no . 2_554
H33 H48 2.4424 no . 2_554
H34 C38 3.4995 no . 1_655
H34 C39 3.0581 no . 1_655
H34 H23 3.5304 no . 4_555
H35 H5 3.2804 no . 4_555
H35 H8 3.2902 no . 4_555
H35 H20 3.3883 no . 4_555
H35 H21 3.2265 no . 4_555
H36 C4 3.3706 no . 4_555
H36 C38 3.5867 no . 1_655
H36 H5 3.4581 no . 4_555
H36 H8 2.7597 no . 4_555
H36 H9 3.1081 no . 4_555
H37 C8 3.1847 no . 3_545
H37 H5 3.3218 no . 3_545
H37 H6 3.2625 no . 3_545
H37 H16 2.4197 no . 3_545
H37 H17 3.4434 no . 3_545
H37 H18 3.2834 no . 3_545
H37 H40 3.4803 no . 2_554
H38 Cl2 3.3562 no . 2_554
H38 H16 3.3423 no . 3_545
H38 H48 3.5504 no . 2_554
H39 C32 3.1147 no . 2_554
H39 H40 3.3516 no . 2_554
H39 H46 3.4112 no . 2_554
H39 H47 2.6880 no . 2_554
H39 H48 2.7913 no . 2_554
H40 C3 3.1268 no . 4_555
H40 H4 2.8347 no . 4_555
H40 H5 2.5867 no . 4_555
H40 H6 3.5869 no . 4_555
H40 H37 3.4803 no . 2_555
H40 H39 3.3516 no . 2_555
H41 H18 3.2525 no . 3_545
H42 C3 3.0975 no . 4_555
H42 C8 3.1761 no . 3_545
H42 H4 2.4226 no . 4_555
H42 H5 2.9282 no . 4_555
H42 H9 3.2996 no . 4_555
H42 H16 2.9971 no . 3_545
H42 H18 2.5354 no . 3_545
H43 C6 3.0889 no . 2_554
H43 C20 3.5156 no . 4_545
H43 H10 3.3233 no . 2_554
H43 H11 2.7406 no . 2_554
H43 H12 2.7308 no . 2_554
H43 H27 3.0269 no . 4_545
H44 Cl2 3.4676 no . 2_554
H44 Cl3 3.1213 no . 2_554
H44 C6 3.0538 no . 2_554
H44 H10 3.0439 no . 2_554
H44 H11 2.4702 no . 2_554
H44 H12 3.1787 no . 2_554
H45 C21 3.4655 no . 4_545
H45 H11 3.4853 no . 2_554
H45 H27 3.5635 no . 4_545
H45 H28 3.1334 no . 4_545
H46 C25 3.5445 no . 2_555
H46 C34 3.1935 no . 3_545
H46 C35 3.5049 no . 3_545
H46 C39 3.4716 no . 2_655
H46 H32 2.8880 no . 2_555
H46 H33 3.2397 no . 2_555
H46 H39 3.4112 no . 2_555
H47 C28 3.5648 no . 2_555
H47 C39 3.2156 no . 2_655
H47 H32 3.4492 no . 2_555
H47 H33 3.5820 no . 2_555
H47 H39 2.6880 no . 2_555
H48 C25 3.1056 no . 2_555
H48 C28 3.5877 no . 2_555
H48 H22 3.1454 no . 2_555
H48 H32 2.8483 no . 2_555
H48 H33 2.4424 no . 2_555
H48 H38 3.5504 no . 2_555
H48 H39 2.7913 no . 2_555
H49 H22 3.2858 no . 2_555
H49 H26 3.0483 no . 2_555
H50 H10 3.3340 no . 2_554
H51 C35 3.5406 no . 3_545
H51 C36 3.3165 no . 3_545
H51 H10 3.5739 no . 2_554
H51 H12 3.4292 no . 2_554
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1048955'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C78 H128 Cl10 Fe2 Mo2 N2 P4'
_chemical_formula_moiety         'C78 H128 Cl10 Fe2 Mo2 N2 P4'
_chemical_formula_weight         1875.88
_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                   13.2456(6)
_cell_length_b                   15.6143(6)
_cell_length_c                   24.2272(12)
_cell_angle_alpha                90.5380(13)
_cell_angle_beta                 102.6950(14)
_cell_angle_gamma                112.9640(10)
_cell_volume                     4475.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26058
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952.00
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.951

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

_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            43741
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_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             20091
_reflns_number_gt                11190
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.1751
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20091
_refine_ls_number_parameters     951
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[3.8000σ(Fo²)]/(4Fo²)'
_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         4.170
_refine_diff_density_min         -3.590
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
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)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo(1) Mo 0.42443(5) 0.02432(4) 0.67893(3) 0.02620(19) Uani 1.0 2 d . . .
Mo(2) Mo 0.14798(5) 0.43738(4) 0.76855(3) 0.02617(19) Uani 1.0 2 d . . .
Fe(1) Fe 0.77454(10) 0.70372(7) 0.82202(5) 0.0348(4) Uani 1.0 2 d . . .
Fe(2) Fe 0.19295(11) 0.90943(8) 0.96003(6) 0.0471(5) Uani 1.0 2 d . . .
Cl(1) Cl 0.41922(17) 0.05890(13) 0.58246(8) 0.0402(7) Uani 1.0 2 d . . .
Cl(2) Cl 0.32915(19) -0.14216(13) 0.65467(9) 0.0480(7) Uani 1.0 2 d . . .
Cl(3) Cl 0.43301(16) 0.00413(13) 0.77902(8) 0.0392(6) Uani 1.0 2 d . . .
Cl(4) Cl 0.31323(17) 0.40481(13) 0.77119(8) 0.0398(7) Uani 1.0 2 d . . .
Cl(5) Cl 0.01910(17) 0.28585(13) 0.72297(9) 0.0444(7) Uani 1.0 2 d . . .
Cl(6) Cl -0.00524(16) 0.48266(13) 0.77099(8) 0.0385(6) Uani 1.0 2 d . . .
Cl(7) Cl 0.4183(4) 0.6096(3) 0.07638(17) 0.1329(13) Uiso 1.0 2 d . . .
Cl(8) Cl 0.4824(5) 0.8008(4) 0.1136(2) 0.1622(16) Uiso 1.0 2 d . . .
Cl(9) Cl 0.7680(4) 0.2366(3) 0.53027(16) 0.1222(12) Uiso 1.0 2 d . . .
Cl(10) Cl 0.9311(4) 0.1860(3) 0.49512(18) 0.1400(14) Uiso 1.0 2 d . . .
P(1) P 0.26244(16) 0.07922(13) 0.67714(9) 0.0300(6) Uani 1.0 2 d . . .
P(2) P 0.63040(16) 0.03989(13) 0.69157(9) 0.0296(6) Uani 1.0 2 d . . .
P(3) P 0.18288(18) 0.53412(13) 0.68289(8) 0.0314(6) Uani 1.0 2 d . . .
P(4) P 0.16840(18) 0.40790(13) 0.87526(8) 0.0310(6) Uani 1.0 2 d . . .
N(1) N 0.5188(5) 0.1723(4) 0.7073(3) 0.0227(17) Uani 1.0 2 d . . .
N(2) N 0.2600(5) 0.5766(4) 0.8118(3) 0.0261(18) Uani 1.0 2 d . . .
C(1) C 0.6717(7) -0.0202(5) 0.6374(4) 0.041(3) Uani 1.0 2 d . . .
C(2) C 0.5890(8) -0.0357(6) 0.5792(4) 0.053(3) Uani 1.0 2 d . . .
C(3) C 0.6593(8) -0.1190(6) 0.6543(4) 0.056(4) Uani 1.0 2 d . . .
C(4) C 0.7913(7) 0.0376(7) 0.6295(4) 0.057(4) Uani 1.0 2 d . . .
C(5) C 0.7154(6) 0.0396(5) 0.7649(3) 0.031(3) Uani 1.0 2 d . . .
C(6) C 0.8393(7) 0.0566(6) 0.7681(4) 0.049(3) Uani 1.0 2 d . . .
C(7) C 0.6571(7) -0.0535(5) 0.7884(4) 0.044(3) Uani 1.0 2 d . . .
C(8) C 0.7228(7) 0.1228(6) 0.8037(4) 0.046(3) Uani 1.0 2 d . . .
C(9) C 0.6805(6) 0.1632(5) 0.6767(3) 0.029(3) Uani 1.0 2 d . . .
C(10) C 0.6287(6) 0.2180(5) 0.7045(3) 0.028(3) Uani 1.0 2 d . . .
C(11) C 0.6918(6) 0.3105(5) 0.7255(3) 0.032(3) Uani 1.0 2 d . . .
C(12) C 0.6444(7) 0.3614(5) 0.7507(3) 0.033(3) Uani 1.0 2 d . . .
C(13) C 0.5312(6) 0.3130(5) 0.7531(3) 0.031(3) Uani 1.0 2 d . . .
C(14) C 0.4718(6) 0.2221(5) 0.7315(3) 0.027(2) Uani 1.0 2 d . . .
C(15) C 0.3493(6) 0.1703(5) 0.7359(3) 0.030(3) Uani 1.0 2 d . . .
C(16) C 0.2205(7) 0.1467(6) 0.6177(4) 0.041(3) Uani 1.0 2 d . . .
C(17) C 0.1688(7) 0.0865(6) 0.5610(4) 0.051(3) Uani 1.0 2 d . . .
C(18) C 0.3275(7) 0.2301(6) 0.6126(4) 0.045(3) Uani 1.0 2 d . . .
C(19) C 0.1382(8) 0.1890(6) 0.6317(4) 0.054(3) Uani 1.0 2 d . . .
C(20) C 0.1341(7) 0.0040(5) 0.7023(4) 0.036(3) Uani 1.0 2 d . . .
C(21) C 0.0390(7) -0.0511(6) 0.6521(4) 0.056(3) Uani 1.0 2 d . . .
C(22) C 0.1631(7) -0.0679(6) 0.7391(4) 0.057(3) Uani 1.0 2 d . . .
C(23) C 0.0966(7) 0.0596(6) 0.7395(4) 0.052(3) Uani 1.0 2 d . . .
C(24) C 0.7112(7) 0.4608(5) 0.7750(4) 0.037(3) Uani 1.0 2 d . . .
C(25) C 0.7111(7) 0.5299(5) 0.7309(3) 0.036(3) Uani 1.0 2 d . . .
C(26) C 0.7809(7) 0.6297(5) 0.7531(4) 0.032(3) Uani 1.0 2 d . . .
C(27) C 0.8872(7) 0.6643(5) 0.7951(4) 0.039(3) Uani 1.0 2 d . . .
C(28) C 0.9286(7) 0.7626(6) 0.8033(4) 0.047(3) Uani 1.0 2 d . . .
C(29) C 0.8479(8) 0.7892(6) 0.7664(4) 0.044(3) Uani 1.0 2 d . . .
C(30) C 0.7578(7) 0.7076(5) 0.7355(4) 0.036(3) Uani 1.0 2 d . . .
C(31) C 0.6331(8) 0.6257(6) 0.8484(4) 0.049(3) Uani 1.0 2 d . . .
C(32) C 0.7324(8) 0.6326(6) 0.8890(4) 0.050(3) Uani 1.0 2 d . . .
C(33) C 0.8004(9) 0.7286(6) 0.9074(4) 0.059(4) Uani 1.0 2 d . . .
C(34) C 0.7415(9) 0.7810(7) 0.8785(4) 0.060(4) Uani 1.0 2 d . . .
C(35) C 0.6374(8) 0.7170(6) 0.8417(4) 0.048(3) Uani 1.0 2 d . . .
C(36) C 0.1873(8) 0.3000(6) 0.9024(4) 0.040(3) Uani 1.0 2 d . . .
C(37) C 0.2746(8) 0.3206(6) 0.9593(4) 0.056(4) Uani 1.0 2 d . . .
C(38) C 0.0731(9) 0.2260(6) 0.9089(4) 0.062(4) Uani 1.0 2 d . . .
C(39) C 0.2254(8) 0.2559(6) 0.8584(4) 0.055(4) Uani 1.0 2 d . . .
C(40) C 0.0862(7) 0.4425(5) 0.9189(4) 0.033(3) Uani 1.0 2 d . . .
C(41) C 0.1189(8) 0.4321(6) 0.9830(4) 0.049(3) Uani 1.0 2 d . . .
C(42) C 0.1064(7) 0.5465(5) 0.9145(4) 0.039(3) Uani 1.0 2 d . . .
C(43) C -0.0421(7) 0.3824(6) 0.8962(4) 0.045(3) Uani 1.0 2 d . . .
C(44) C 0.3109(6) 0.5004(5) 0.8970(3) 0.030(3) Uani 1.0 2 d . . .
C(45) C 0.3209(6) 0.5879(5) 0.8670(3) 0.027(3) Uani 1.0 2 d . . .
C(46) C 0.3869(6) 0.6750(5) 0.8950(4) 0.035(3) Uani 1.0 2 d . . .
C(47) C 0.3948(7) 0.7562(5) 0.8689(4) 0.037(3) Uani 1.0 2 d . . .
C(48) C 0.3351(7) 0.7434(5) 0.8127(4) 0.031(3) Uani 1.0 2 d . . .
C(49) C 0.2699(7) 0.6558(5) 0.7841(4) 0.034(3) Uani 1.0 2 d . . .
C(50) C 0.2025(7) 0.6428(5) 0.7229(3) 0.033(3) Uani 1.0 2 d . . .
C(51) C 0.3186(8) 0.5642(5) 0.6601(4) 0.041(3) Uani 1.0 2 d . . .
C(52) C 0.4175(7) 0.6135(6) 0.7113(4) 0.050(3) Uani 1.0 2 d . . .
C(53) C 0.3352(8) 0.6307(6) 0.6133(4) 0.052(3) Uani 1.0 2 d . . .
C(54) C 0.3266(8) 0.4728(6) 0.6387(4) 0.054(4) Uani 1.0 2 d . . .
C(55) C 0.0627(8) 0.5170(6) 0.6189(4) 0.042(3) Uani 1.0 2 d . . .
C(56) C -0.0529(7) 0.4711(7) 0.6345(4) 0.058(3) Uani 1.0 2 d . . .
C(57) C 0.0709(9) 0.6089(6) 0.5939(4) 0.065(4) Uani 1.0 2 d . . .
C(58) C 0.0645(9) 0.4461(6) 0.5744(4) 0.062(4) Uani 1.0 2 d . . .
C(59) C 0.4613(7) 0.8518(5) 0.9001(4) 0.044(3) Uani 1.0 2 d . . .
C(60) C 0.3883(7) 0.9054(5) 0.9062(4) 0.044(3) Uani 1.0 2 d . . .
C(61) C 0.3007(7) 0.8590(5) 0.9393(4) 0.036(3) Uani 1.0 2 d . . .
C(62) C 0.1889(8) 0.7960(6) 0.9156(4) 0.052(3) Uani 1.0 2 d . . .
C(63) C 0.1335(10) 0.7679(7) 0.9589(6) 0.079(5) Uani 1.0 2 d . . .
C(64) C 0.2086(12) 0.8097(9) 1.0090(6) 0.090(6) Uani 1.0 2 d . . .
C(65) C 0.3137(9) 0.8685(7) 0.9989(4) 0.063(4) Uani 1.0 2 d . . .
C(66) C 0.2281(17) 1.0341(12) 0.9960(9) 0.102(7) Uani 1.0 2 d . . .
C(67) C 0.2462(19) 1.0454(12) 0.9466(14) 0.134(10) Uani 1.0 2 d . . .
C(68) C 0.152(3) 0.9957(16) 0.9083(8) 0.123(9) Uani 1.0 2 d . . .
C(69) C 0.0671(11) 0.9543(8) 0.9341(11) 0.096(6) Uani 1.0 2 d . . .
C(70) C 0.114(2) 0.9759(14) 0.9929(9) 0.110(8) Uani 1.0 2 d . . .
C(71) C 0.3675(14) 0.6827(11) 0.0845(7) 0.161(6) Uiso 1.0 2 d . . .
C(72) C 0.7897(12) 0.1554(9) 0.4921(6) 0.120(5) Uiso 1.0 2 d . . .
C(73) C 0.1899(15) 0.2755(12) 0.4200(7) 0.181(7) Uiso 1.0 2 d . . .
C(74) C 0.2351(15) 0.3624(12) 0.4600(7) 0.156(6) Uiso 1.0 2 d . . .
C(75) C 0.3079(15) 0.4432(12) 0.4326(7) 0.158(6) Uiso 1.0 2 d . . .
C(76) C 0.3655(14) 0.5371(11) 0.4745(7) 0.145(6) Uiso 1.0 2 d . . .
C(77) C 0.4132(13) 0.6262(10) 0.4419(6) 0.125(5) Uiso 1.0 2 d . . .
C(78) C 0.4908(15) 0.7043(12) 0.4910(7) 0.167(6) Uiso 1.0 2 d . . .
H(1) H 0.6070 -0.0677 0.5513 0.0633 Uiso 1.0 2 calc R . .
H(2) H 0.5139 -0.0725 0.5829 0.0633 Uiso 1.0 2 calc R . .
H(3) H 0.5931 0.0239 0.5674 0.0631 Uiso 1.0 2 calc R . .
H(4) H 0.6758 -0.1527 0.6266 0.0699 Uiso 1.0 2 calc R . .
H(5) H 0.7121 -0.1101 0.6902 0.0701 Uiso 1.0 2 calc R . .
H(6) H 0.5839 -0.1540 0.6582 0.0700 Uiso 1.0 2 calc R . .
H(7) H 0.7954 0.0972 0.6177 0.0751 Uiso 1.0 2 calc R . .
H(8) H 0.8442 0.0468 0.6654 0.0751 Uiso 1.0 2 calc R . .
H(9) H 0.8093 0.0056 0.6016 0.0751 Uiso 1.0 2 calc R . .
H(10) H 0.8759 0.0550 0.8067 0.0568 Uiso 1.0 2 calc R . .
H(11) H 0.8409 0.0081 0.7441 0.0567 Uiso 1.0 2 calc R . .
H(12) H 0.8783 0.1163 0.7558 0.0568 Uiso 1.0 2 calc R . .
H(13) H 0.6958 -0.0506 0.8273 0.0543 Uiso 1.0 2 calc R . .
H(14) H 0.5799 -0.0642 0.7864 0.0542 Uiso 1.0 2 calc R . .
H(15) H 0.6593 -0.1039 0.7663 0.0542 Uiso 1.0 2 calc R . .
H(16) H 0.7630 0.1818 0.7910 0.0555 Uiso 1.0 2 calc R . .
H(17) H 0.6472 0.1160 0.8028 0.0555 Uiso 1.0 2 calc R . .
H(18) H 0.7607 0.1204 0.8419 0.0554 Uiso 1.0 2 calc R . .
H(19) H 0.7597 0.2032 0.6920 0.0378 Uiso 1.0 2 calc R . .
H(20) H 0.6627 0.1775 0.6378 0.0378 Uiso 1.0 2 calc R . .
H(21) H 0.7666 0.3395 0.7232 0.0361 Uiso 1.0 2 calc R . .
H(22) H 0.4961 0.3441 0.7696 0.0397 Uiso 1.0 2 calc R . .
H(23) H 0.3281 0.2227 0.7391 0.0364 Uiso 1.0 2 calc R . .
H(24) H 0.3614 0.1505 0.7737 0.0363 Uiso 1.0 2 calc R . .
H(25) H 0.2211 0.0640 0.5512 0.0634 Uiso 1.0 2 calc R . .
H(26) H 0.1020 0.0344 0.5643 0.0633 Uiso 1.0 2 calc R . .
H(27) H 0.1488 0.1222 0.5318 0.0633 Uiso 1.0 2 calc R . .
H(28) H 0.3080 0.2662 0.5836 0.0611 Uiso 1.0 2 calc R . .
H(29) H 0.3613 0.2687 0.6484 0.0611 Uiso 1.0 2 calc R . .
H(30) H 0.3803 0.2079 0.6030 0.0610 Uiso 1.0 2 calc R . .
H(31) H 0.1211 0.2254 0.6022 0.0699 Uiso 1.0 2 calc R . .
H(32) H 0.0695 0.1393 0.6352 0.0699 Uiso 1.0 2 calc R . .
H(33) H 0.1742 0.2282 0.6671 0.0700 Uiso 1.0 2 calc R . .
H(34) H 0.0165 -0.0084 0.6296 0.0641 Uiso 1.0 2 calc R . .
H(35) H 0.0634 -0.0864 0.6294 0.0641 Uiso 1.0 2 calc R . .
H(36) H -0.0240 -0.0931 0.6653 0.0641 Uiso 1.0 2 calc R . .
H(37) H 0.1854 -0.1054 0.7168 0.0674 Uiso 1.0 2 calc R . .
H(38) H 0.2240 -0.0355 0.7716 0.0674 Uiso 1.0 2 calc R . .
H(39) H 0.0979 -0.1075 0.7517 0.0674 Uiso 1.0 2 calc R . .
H(40) H 0.0343 0.0189 0.7537 0.0680 Uiso 1.0 2 calc R . .
H(41) H 0.1597 0.0929 0.7709 0.0680 Uiso 1.0 2 calc R . .
H(42) H 0.0748 0.1036 0.7179 0.0680 Uiso 1.0 2 calc R . .
H(43) H 0.6812 0.4741 0.8055 0.0452 Uiso 1.0 2 calc R . .
H(44) H 0.7888 0.4687 0.7900 0.0452 Uiso 1.0 2 calc R . .
H(45) H 0.7396 0.5165 0.6997 0.0396 Uiso 1.0 2 calc R . .
H(46) H 0.6342 0.5242 0.7165 0.0396 Uiso 1.0 2 calc R . .
H(47) H 0.9225 0.6274 0.8130 0.0459 Uiso 1.0 2 calc R . .
H(48) H 0.9958 0.8027 0.8280 0.0516 Uiso 1.0 2 calc R . .
H(49) H 0.8523 0.8499 0.7638 0.0534 Uiso 1.0 2 calc R . .
H(50) H 0.6951 0.7059 0.7084 0.0407 Uiso 1.0 2 calc R . .
H(51) H 0.5755 0.5703 0.8294 0.0556 Uiso 1.0 2 calc R . .
H(52) H 0.7496 0.5826 0.9012 0.0562 Uiso 1.0 2 calc R . .
H(53) H 0.8701 0.7517 0.9338 0.0629 Uiso 1.0 2 calc R . .
H(54) H 0.7675 0.8458 0.8824 0.0764 Uiso 1.0 2 calc R . .
H(55) H 0.5832 0.7336 0.8188 0.0639 Uiso 1.0 2 calc R . .
H(56) H 0.3463 0.3643 0.9547 0.0739 Uiso 1.0 2 calc R . .
H(57) H 0.2523 0.3471 0.9880 0.0739 Uiso 1.0 2 calc R . .
H(58) H 0.2810 0.2638 0.9706 0.0739 Uiso 1.0 2 calc R . .
H(59) H 0.0476 0.2485 0.9379 0.0699 Uiso 1.0 2 calc R . .
H(60) H 0.0185 0.2136 0.8732 0.0699 Uiso 1.0 2 calc R . .
H(61) H 0.0816 0.1694 0.9188 0.0698 Uiso 1.0 2 calc R . .
H(62) H 0.2320 0.1994 0.8702 0.0720 Uiso 1.0 2 calc R . .
H(63) H 0.1707 0.2420 0.8226 0.0721 Uiso 1.0 2 calc R . .
H(64) H 0.2973 0.2998 0.8543 0.0720 Uiso 1.0 2 calc R . .
H(65) H 0.1050 0.3680 0.9882 0.0623 Uiso 1.0 2 calc R . .
H(66) H 0.1978 0.4704 0.9978 0.0623 Uiso 1.0 2 calc R . .
H(67) H 0.0753 0.4519 1.0030 0.0622 Uiso 1.0 2 calc R . .
H(68) H 0.0648 0.5645 0.9366 0.0511 Uiso 1.0 2 calc R . .
H(69) H 0.1858 0.5835 0.9289 0.0511 Uiso 1.0 2 calc R . .
H(70) H 0.0837 0.5566 0.8755 0.0511 Uiso 1.0 2 calc R . .
H(71) H -0.0852 0.4023 0.9165 0.0549 Uiso 1.0 2 calc R . .
H(72) H -0.0646 0.3879 0.8564 0.0550 Uiso 1.0 2 calc R . .
H(73) H -0.0556 0.3184 0.9016 0.0549 Uiso 1.0 2 calc R . .
H(74) H 0.3377 0.5281 0.9362 0.0353 Uiso 1.0 2 calc R . .
H(75) H 0.3729 0.4891 0.8881 0.0355 Uiso 1.0 2 calc R . .
H(76) H 0.4267 0.6804 0.9325 0.0388 Uiso 1.0 2 calc R . .
H(77) H 0.3394 0.7957 0.7937 0.0390 Uiso 1.0 2 calc R . .
H(78) H 0.2453 0.7023 0.7106 0.0393 Uiso 1.0 2 calc R . .
H(79) H 0.1363 0.6489 0.7302 0.0394 Uiso 1.0 2 calc R . .
H(80) H 0.4197 0.6726 0.7244 0.0578 Uiso 1.0 2 calc R . .
H(81) H 0.4091 0.5733 0.7413 0.0577 Uiso 1.0 2 calc R . .
H(82) H 0.4866 0.6231 0.7007 0.0577 Uiso 1.0 2 calc R . .
H(83) H 0.4046 0.6403 0.6031 0.0659 Uiso 1.0 2 calc R . .
H(84) H 0.2731 0.6033 0.5805 0.0659 Uiso 1.0 2 calc R . .
H(85) H 0.3377 0.6897 0.6267 0.0659 Uiso 1.0 2 calc R . .
H(86) H 0.3238 0.4316 0.6680 0.0670 Uiso 1.0 2 calc R . .
H(87) H 0.2655 0.4413 0.6060 0.0671 Uiso 1.0 2 calc R . .
H(88) H 0.3972 0.4906 0.6281 0.0670 Uiso 1.0 2 calc R . .
H(89) H -0.1124 0.4566 0.6006 0.0650 Uiso 1.0 2 calc R . .
H(90) H -0.0575 0.4145 0.6511 0.0650 Uiso 1.0 2 calc R . .
H(91) H -0.0607 0.5127 0.6612 0.0650 Uiso 1.0 2 calc R . .
H(92) H 0.0629 0.6501 0.6207 0.0783 Uiso 1.0 2 calc R . .
H(93) H 0.1426 0.6390 0.5846 0.0783 Uiso 1.0 2 calc R . .
H(94) H 0.0112 0.5941 0.5601 0.0783 Uiso 1.0 2 calc R . .
H(95) H 0.1313 0.4716 0.5602 0.0668 Uiso 1.0 2 calc R . .
H(96) H 0.0606 0.3896 0.5908 0.0668 Uiso 1.0 2 calc R . .
H(97) H -0.0010 0.4326 0.5436 0.0668 Uiso 1.0 2 calc R . .
H(98) H 0.4990 0.8426 0.9373 0.0480 Uiso 1.0 2 calc R . .
H(99) H 0.5175 0.8854 0.8796 0.0480 Uiso 1.0 2 calc R . .
H(100) H 0.4343 0.9679 0.9252 0.0526 Uiso 1.0 2 calc R . .
H(101) H 0.3459 0.9093 0.8689 0.0525 Uiso 1.0 2 calc R . .
H(102) H 0.1549 0.7779 0.8771 0.0625 Uiso 1.0 2 calc R . .
H(103) H 0.0589 0.7267 0.9558 0.1004 Uiso 1.0 2 calc R . .
H(104) H 0.1944 0.7992 1.0448 0.1318 Uiso 1.0 2 calc R . .
H(105) H 0.3780 0.9083 1.0255 0.0818 Uiso 1.0 2 calc R . .
H(106) H 0.2831 1.0645 1.0291 0.1152 Uiso 1.0 2 calc R . .
H(107) H 0.3131 1.0794 0.9362 0.1792 Uiso 1.0 2 calc R . .
H(108) H 0.1409 0.9885 0.8690 0.1714 Uiso 1.0 2 calc R . .
H(109) H -0.0079 0.9166 0.9169 0.1060 Uiso 1.0 2 calc R . .
H(110) H 0.0781 0.9566 1.0223 0.1670 Uiso 1.0 2 calc R . .
H(111) H 0.3223 0.6774 0.0462 0.1938 Uiso 1.0 2 calc R . .
H(112) H 0.3151 0.6512 0.1074 0.1937 Uiso 1.0 2 calc R . .
H(113) H 0.7515 0.0962 0.5061 0.1436 Uiso 1.0 2 calc R . .
H(114) H 0.7467 0.1557 0.4542 0.1436 Uiso 1.0 2 calc R . .
H(115) H 0.2510 0.2670 0.4091 0.2174 Uiso 1.0 2 calc R . .
H(116) H 0.1460 0.2201 0.4349 0.2174 Uiso 1.0 2 calc R . .
H(117) H 0.1428 0.2872 0.3874 0.2174 Uiso 1.0 2 calc R . .
H(118) H 0.1704 0.3664 0.4706 0.1876 Uiso 1.0 2 calc R . .
H(119) H 0.2792 0.3460 0.4923 0.1876 Uiso 1.0 2 calc R . .
H(120) H 0.3662 0.4315 0.4196 0.1900 Uiso 1.0 2 calc R . .
H(121) H 0.2583 0.4550 0.4005 0.1901 Uiso 1.0 2 calc R . .
H(122) H 0.3105 0.5350 0.4956 0.1743 Uiso 1.0 2 calc R . .
H(123) H 0.4289 0.5301 0.4999 0.1743 Uiso 1.0 2 calc R . .
H(124) H 0.4542 0.6262 0.4133 0.1498 Uiso 1.0 2 calc R . .
H(125) H 0.3547 0.6482 0.4262 0.1495 Uiso 1.0 2 calc R . .
H(126) H 0.5503 0.6845 0.5067 0.2000 Uiso 1.0 2 calc R . .
H(127) H 0.5225 0.7655 0.4789 0.2003 Uiso 1.0 2 calc R . .
H(128) H 0.4513 0.7063 0.5195 0.2004 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Mo(1) Cl(1) 2.396(2) yes . .
Mo(1) Cl(2) 2.4043(19) yes . .
Mo(1) Cl(3) 2.432(2) yes . .
Mo(1) P(1) 2.595(3) yes . .
Mo(1) P(2) 2.590(3) yes . .
Mo(1) N(1) 2.171(5) yes . .
Mo(2) Cl(4) 2.421(3) yes . .
Mo(2) Cl(5) 2.3880(18) yes . .
Mo(2) Cl(6) 2.407(3) yes . .
Mo(2) P(3) 2.596(2) yes . .
Mo(2) P(4) 2.604(2) yes . .
Mo(2) N(2) 2.187(5) yes . .
Fe(1) C(26) 2.057(9) yes . .
Fe(1) C(27) 2.041(11) yes . .
Fe(1) C(28) 2.041(9) yes . .
Fe(1) C(29) 2.034(9) yes . .
Fe(1) C(30) 2.062(8) yes . .
Fe(1) C(31) 2.040(10) yes . .
Fe(1) C(32) 2.030(9) yes . .
Fe(1) C(33) 2.030(9) yes . .
Fe(1) C(34) 2.041(12) yes . .
Fe(1) C(35) 2.060(12) yes . .
Fe(2) C(61) 2.023(11) yes . .
Fe(2) C(62) 2.041(11) yes . .
Fe(2) C(63) 2.034(11) yes . .
Fe(2) C(64) 2.014(15) yes . .
Fe(2) C(65) 2.001(13) yes . .
Fe(2) C(66) 1.962(19) yes . .
Fe(2) C(67) 2.014(19) yes . .
Fe(2) C(68) 2.00(3) yes . .
Fe(2) C(69) 2.030(16) yes . .
Fe(2) C(70) 2.00(3) yes . .
Cl(7) C(71) 1.56(3) yes . .
Cl(8) C(71) 1.879(14) yes . .
Cl(9) C(72) 1.710(17) yes . .
Cl(10) C(72) 1.727(16) yes . .
P(1) C(15) 1.827(7) yes . .
P(1) C(16) 1.904(9) yes . .
P(1) C(20) 1.885(8) yes . .
P(2) C(1) 1.896(11) yes . .
P(2) C(5) 1.883(8) yes . .
P(2) C(9) 1.843(7) yes . .
P(3) C(50) 1.845(8) yes . .
P(3) C(51) 1.883(11) yes . .
P(3) C(55) 1.894(8) yes . .
P(4) C(36) 1.901(10) yes . .
P(4) C(40) 1.885(10) yes . .
P(4) C(44) 1.829(7) yes . .
N(1) C(10) 1.365(9) yes . .
N(1) C(14) 1.367(12) yes . .
N(2) C(45) 1.371(9) yes . .
N(2) C(49) 1.388(10) yes . .
C(1) C(2) 1.535(12) yes . .
C(1) C(3) 1.554(12) yes . .
C(1) C(4) 1.543(12) yes . .
C(5) C(6) 1.540(12) yes . .
C(5) C(7) 1.539(11) yes . .
C(5) C(8) 1.556(13) yes . .
C(9) C(10) 1.521(13) yes . .
C(10) C(11) 1.379(9) yes . .
C(11) C(12) 1.394(14) yes . .
C(12) C(13) 1.406(11) yes . .
C(12) C(24) 1.491(9) yes . .
C(13) C(14) 1.357(9) yes . .
C(14) C(15) 1.533(10) yes . .
C(16) C(17) 1.517(11) yes . .
C(16) C(18) 1.536(11) yes . .
C(16) C(19) 1.568(16) yes . .
C(20) C(21) 1.506(10) yes . .
C(20) C(22) 1.553(13) yes . .
C(20) C(23) 1.527(14) yes . .
C(24) C(25) 1.524(11) yes . .
C(25) C(26) 1.488(9) yes . .
C(26) C(27) 1.440(10) yes . .
C(26) C(30) 1.412(12) yes . .
C(27) C(28) 1.409(11) yes . .
C(28) C(29) 1.432(14) yes . .
C(29) C(30) 1.418(9) yes . .
C(31) C(32) 1.423(13) yes . .
C(31) C(35) 1.417(14) yes . .
C(32) C(33) 1.419(11) yes . .
C(33) C(34) 1.427(17) yes . .
C(34) C(35) 1.436(11) yes . .
C(36) C(37) 1.530(11) yes . .
C(36) C(38) 1.547(13) yes . .
C(36) C(39) 1.536(15) yes . .
C(40) C(41) 1.546(11) yes . .
C(40) C(42) 1.549(11) yes . .
C(40) C(43) 1.551(10) yes . .
C(44) C(45) 1.527(11) yes . .
C(45) C(46) 1.367(9) yes . .
C(46) C(47) 1.399(12) yes . .
C(47) C(48) 1.386(11) yes . .
C(47) C(59) 1.496(10) yes . .
C(48) C(49) 1.376(9) yes . .
C(49) C(50) 1.518(10) yes . .
C(51) C(52) 1.527(10) yes . .
C(51) C(53) 1.537(12) yes . .
C(51) C(54) 1.563(14) yes . .
C(55) C(56) 1.552(13) yes . .
C(55) C(57) 1.535(13) yes . .
C(55) C(58) 1.548(14) yes . .
C(59) C(60) 1.533(14) yes . .
C(60) C(61) 1.508(13) yes . .
C(61) C(62) 1.404(11) yes . .
C(61) C(65) 1.416(13) yes . .
C(62) C(63) 1.388(19) yes . .
C(63) C(64) 1.356(17) yes . .
C(64) C(65) 1.414(18) yes . .
C(66) C(67) 1.27(4) yes . .
C(66) C(70) 1.41(3) yes . .
C(67) C(68) 1.32(4) yes . .
C(68) C(69) 1.35(4) yes . .
C(69) C(70) 1.40(3) yes . .
C(73) C(74) 1.49(3) yes . .
C(74) C(75) 1.52(3) yes . .
C(75) C(76) 1.59(3) yes . .
C(76) C(77) 1.59(2) yes . .
C(77) C(78) 1.555(19) yes . .
C(2) H(1) 0.960 no . .
C(2) H(2) 0.960 no . .
C(2) H(3) 0.960 no . .
C(3) H(4) 0.960 no . .
C(3) H(5) 0.960 no . .
C(3) H(6) 0.960 no . .
C(4) H(7) 0.960 no . .
C(4) H(8) 0.960 no . .
C(4) H(9) 0.960 no . .
C(6) H(10) 0.960 no . .
C(6) H(11) 0.960 no . .
C(6) H(12) 0.960 no . .
C(7) H(13) 0.960 no . .
C(7) H(14) 0.960 no . .
C(7) H(15) 0.960 no . .
C(8) H(16) 0.960 no . .
C(8) H(17) 0.960 no . .
C(8) H(18) 0.960 no . .
C(9) H(19) 0.970 no . .
C(9) H(20) 0.970 no . .
C(11) H(21) 0.930 no . .
C(13) H(22) 0.930 no . .
C(15) H(23) 0.970 no . .
C(15) H(24) 0.970 no . .
C(17) H(25) 0.960 no . .
C(17) H(26) 0.960 no . .
C(17) H(27) 0.960 no . .
C(18) H(28) 0.960 no . .
C(18) H(29) 0.960 no . .
C(18) H(30) 0.960 no . .
C(19) H(31) 0.960 no . .
C(19) H(32) 0.960 no . .
C(19) H(33) 0.960 no . .
C(21) H(34) 0.960 no . .
C(21) H(35) 0.960 no . .
C(21) H(36) 0.960 no . .
C(22) H(37) 0.960 no . .
C(22) H(38) 0.960 no . .
C(22) H(39) 0.960 no . .
C(23) H(40) 0.960 no . .
C(23) H(41) 0.960 no . .
C(23) H(42) 0.960 no . .
C(24) H(43) 0.970 no . .
C(24) H(44) 0.970 no . .
C(25) H(45) 0.970 no . .
C(25) H(46) 0.970 no . .
C(27) H(47) 0.930 no . .
C(28) H(48) 0.930 no . .
C(29) H(49) 0.930 no . .
C(30) H(50) 0.930 no . .
C(31) H(51) 0.930 no . .
C(32) H(52) 0.930 no . .
C(33) H(53) 0.930 no . .
C(34) H(54) 0.930 no . .
C(35) H(55) 0.930 no . .
C(37) H(56) 0.960 no . .
C(37) H(57) 0.960 no . .
C(37) H(58) 0.960 no . .
C(38) H(59) 0.960 no . .
C(38) H(60) 0.960 no . .
C(38) H(61) 0.960 no . .
C(39) H(62) 0.960 no . .
C(39) H(63) 0.960 no . .
C(39) H(64) 0.960 no . .
C(41) H(65) 0.960 no . .
C(41) H(66) 0.960 no . .
C(41) H(67) 0.960 no . .
C(42) H(68) 0.960 no . .
C(42) H(69) 0.960 no . .
C(42) H(70) 0.960 no . .
C(43) H(71) 0.960 no . .
C(43) H(72) 0.960 no . .
C(43) H(73) 0.960 no . .
C(44) H(74) 0.970 no . .
C(44) H(75) 0.970 no . .
C(46) H(76) 0.930 no . .
C(48) H(77) 0.930 no . .
C(50) H(78) 0.970 no . .
C(50) H(79) 0.970 no . .
C(52) H(80) 0.960 no . .
C(52) H(81) 0.960 no . .
C(52) H(82) 0.960 no . .
C(53) H(83) 0.960 no . .
C(53) H(84) 0.960 no . .
C(53) H(85) 0.960 no . .
C(54) H(86) 0.960 no . .
C(54) H(87) 0.960 no . .
C(54) H(88) 0.960 no . .
C(56) H(89) 0.960 no . .
C(56) H(90) 0.960 no . .
C(56) H(91) 0.960 no . .
C(57) H(92) 0.960 no . .
C(57) H(93) 0.960 no . .
C(57) H(94) 0.960 no . .
C(58) H(95) 0.960 no . .
C(58) H(96) 0.960 no . .
C(58) H(97) 0.960 no . .
C(59) H(98) 0.970 no . .
C(59) H(99) 0.970 no . .
C(60) H(100) 0.970 no . .
C(60) H(101) 0.970 no . .
C(62) H(102) 0.930 no . .
C(63) H(103) 0.930 no . .
C(64) H(104) 0.930 no . .
C(65) H(105) 0.930 no . .
C(66) H(106) 0.930 no . .
C(67) H(107) 0.930 no . .
C(68) H(108) 0.930 no . .
C(69) H(109) 0.930 no . .
C(70) H(110) 0.930 no . .
C(71) H(111) 0.970 no . .
C(71) H(112) 0.970 no . .
C(72) H(113) 0.970 no . .
C(72) H(114) 0.970 no . .
C(73) H(115) 0.960 no . .
C(73) H(116) 0.960 no . .
C(73) H(117) 0.960 no . .
C(74) H(118) 0.970 no . .
C(74) H(119) 0.970 no . .
C(75) H(120) 0.970 no . .
C(75) H(121) 0.970 no . .
C(76) H(122) 0.970 no . .
C(76) H(123) 0.970 no . .
C(77) H(124) 0.970 no . .
C(77) H(125) 0.970 no . .
C(78) H(126) 0.960 no . .
C(78) H(127) 0.960 no . .
C(78) H(128) 0.960 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
Cl(1) Mo(1) Cl(2) 94.56(8) yes . . .
Cl(1) Mo(1) Cl(3) 174.75(8) yes . . .
Cl(1) Mo(1) P(1) 89.04(8) yes . . .
Cl(1) Mo(1) P(2) 89.36(8) yes . . .
Cl(1) Mo(1) N(1) 89.38(16) yes . . .
Cl(2) Mo(1) Cl(3) 90.44(7) yes . . .
Cl(2) Mo(1) P(1) 104.24(8) yes . . .
Cl(2) Mo(1) P(2) 98.52(9) yes . . .
Cl(2) Mo(1) N(1) 175.17(16) yes . . .
Cl(3) Mo(1) P(1) 88.15(8) yes . . .
Cl(3) Mo(1) P(2) 91.50(8) yes . . .
Cl(3) Mo(1) N(1) 85.71(16) yes . . .
P(1) Mo(1) P(2) 157.25(6) yes . . .
P(1) Mo(1) N(1) 78.59(18) yes . . .
P(2) Mo(1) N(1) 78.70(18) yes . . .
Cl(4) Mo(2) Cl(5) 93.68(8) yes . . .
Cl(4) Mo(2) Cl(6) 174.91(6) yes . . .
Cl(4) Mo(2) P(3) 90.97(8) yes . . .
Cl(4) Mo(2) P(4) 88.15(8) yes . . .
Cl(4) Mo(2) N(2) 88.64(19) yes . . .
Cl(5) Mo(2) Cl(6) 91.37(8) yes . . .
Cl(5) Mo(2) P(3) 102.44(7) yes . . .
Cl(5) Mo(2) P(4) 101.09(7) yes . . .
Cl(5) Mo(2) N(2) 177.4(2) yes . . .
Cl(6) Mo(2) P(3) 88.56(8) yes . . .
Cl(6) Mo(2) P(4) 90.26(8) yes . . .
Cl(6) Mo(2) N(2) 86.29(19) yes . . .
P(3) Mo(2) P(4) 156.46(6) yes . . .
P(3) Mo(2) N(2) 78.57(16) yes . . .
P(4) Mo(2) N(2) 77.89(16) yes . . .
C(26) Fe(1) C(27) 41.2(3) yes . . .
C(26) Fe(1) C(28) 68.7(3) yes . . .
C(26) Fe(1) C(29) 67.9(4) yes . . .
C(26) Fe(1) C(30) 40.1(4) yes . . .
C(26) Fe(1) C(31) 108.5(4) yes . . .
C(26) Fe(1) C(32) 117.4(4) yes . . .
C(26) Fe(1) C(33) 150.0(4) yes . . .
C(26) Fe(1) C(34) 168.0(4) yes . . .
C(26) Fe(1) C(35) 129.3(3) yes . . .
C(27) Fe(1) C(28) 40.4(4) yes . . .
C(27) Fe(1) C(29) 68.2(4) yes . . .
C(27) Fe(1) C(30) 68.3(4) yes . . .
C(27) Fe(1) C(31) 130.1(4) yes . . .
C(27) Fe(1) C(32) 108.3(4) yes . . .
C(27) Fe(1) C(33) 116.3(5) yes . . .
C(27) Fe(1) C(34) 149.5(4) yes . . .
C(27) Fe(1) C(35) 168.4(3) yes . . .
C(28) Fe(1) C(29) 41.2(4) yes . . .
C(28) Fe(1) C(30) 68.8(4) yes . . .
C(28) Fe(1) C(31) 168.1(4) yes . . .
C(28) Fe(1) C(32) 129.1(4) yes . . .
C(28) Fe(1) C(33) 107.2(4) yes . . .
C(28) Fe(1) C(34) 116.7(4) yes . . .
C(28) Fe(1) C(35) 150.1(4) yes . . .
C(29) Fe(1) C(30) 40.5(3) yes . . .
C(29) Fe(1) C(31) 149.7(4) yes . . .
C(29) Fe(1) C(32) 168.3(3) yes . . .
C(29) Fe(1) C(33) 129.5(3) yes . . .
C(29) Fe(1) C(34) 108.4(4) yes . . .
C(29) Fe(1) C(35) 117.1(4) yes . . .
C(30) Fe(1) C(31) 117.0(3) yes . . .
C(30) Fe(1) C(32) 150.0(3) yes . . .
C(30) Fe(1) C(33) 168.3(4) yes . . .
C(30) Fe(1) C(34) 129.9(4) yes . . .
C(30) Fe(1) C(35) 108.3(4) yes . . .
C(31) Fe(1) C(32) 40.9(4) yes . . .
C(31) Fe(1) C(33) 69.1(4) yes . . .
C(31) Fe(1) C(34) 68.4(4) yes . . .
C(31) Fe(1) C(35) 40.4(4) yes . . .
C(32) Fe(1) C(33) 40.9(4) yes . . .
C(32) Fe(1) C(34) 68.5(4) yes . . .
C(32) Fe(1) C(35) 68.6(5) yes . . .
C(33) Fe(1) C(34) 41.1(5) yes . . .
C(33) Fe(1) C(35) 69.3(5) yes . . .
C(34) Fe(1) C(35) 41.0(4) yes . . .
C(61) Fe(2) C(62) 40.4(4) yes . . .
C(61) Fe(2) C(63) 68.2(5) yes . . .
C(61) Fe(2) C(64) 68.3(6) yes . . .
C(61) Fe(2) C(65) 41.2(4) yes . . .
C(61) Fe(2) C(66) 128.2(7) yes . . .
C(61) Fe(2) C(67) 108.3(9) yes . . .
C(61) Fe(2) C(68) 116.5(10) yes . . .
C(61) Fe(2) C(69) 148.6(8) yes . . .
C(61) Fe(2) C(70) 168.3(6) yes . . .
C(62) Fe(2) C(63) 39.8(6) yes . . .
C(62) Fe(2) C(64) 66.4(6) yes . . .
C(62) Fe(2) C(65) 68.1(4) yes . . .
C(62) Fe(2) C(66) 166.6(7) yes . . .
C(62) Fe(2) C(67) 131.7(10) yes . . .
C(62) Fe(2) C(68) 111.7(8) yes . . .
C(62) Fe(2) C(69) 119.1(6) yes . . .
C(62) Fe(2) C(70) 150.5(6) yes . . .
C(63) Fe(2) C(64) 39.1(5) yes . . .
C(63) Fe(2) C(65) 68.3(5) yes . . .
C(63) Fe(2) C(66) 151.9(8) yes . . .
C(63) Fe(2) C(67) 170.2(10) yes . . .
C(63) Fe(2) C(68) 133.9(7) yes . . .
C(63) Fe(2) C(69) 112.4(5) yes . . .
C(63) Fe(2) C(70) 118.2(7) yes . . .
C(64) Fe(2) C(65) 41.2(6) yes . . .
C(64) Fe(2) C(66) 119.5(7) yes . . .
C(64) Fe(2) C(67) 149.3(9) yes . . .
C(64) Fe(2) C(68) 171.0(9) yes . . .
C(64) Fe(2) C(69) 133.3(8) yes . . .
C(64) Fe(2) C(70) 109.9(8) yes . . .
C(65) Fe(2) C(66) 107.7(7) yes . . .
C(65) Fe(2) C(67) 115.6(8) yes . . .
C(65) Fe(2) C(68) 147.3(10) yes . . .
C(65) Fe(2) C(69) 170.2(8) yes . . .
C(65) Fe(2) C(70) 129.9(7) yes . . .
C(66) Fe(2) C(67) 37.3(12) yes . . .
C(66) Fe(2) C(68) 64.5(8) yes . . .
C(66) Fe(2) C(69) 66.8(8) yes . . .
C(66) Fe(2) C(70) 41.8(9) yes . . .
C(67) Fe(2) C(68) 38.5(10) yes . . .
C(67) Fe(2) C(69) 65.5(8) yes . . .
C(67) Fe(2) C(70) 67.0(11) yes . . .
C(68) Fe(2) C(69) 39.0(12) yes . . .
C(68) Fe(2) C(70) 67.1(11) yes . . .
C(69) Fe(2) C(70) 40.7(9) yes . . .
Mo(1) P(1) C(15) 92.0(3) yes . . .
Mo(1) P(1) C(16) 121.1(4) yes . . .
Mo(1) P(1) C(20) 120.3(3) yes . . .
C(15) P(1) C(16) 103.5(4) yes . . .
C(15) P(1) C(20) 105.2(4) yes . . .
C(16) P(1) C(20) 109.7(4) yes . . .
Mo(1) P(2) C(1) 121.5(3) yes . . .
Mo(1) P(2) C(5) 119.1(3) yes . . .
Mo(1) P(2) C(9) 92.7(3) yes . . .
C(1) P(2) C(5) 109.1(4) yes . . .
C(1) P(2) C(9) 104.6(4) yes . . .
C(5) P(2) C(9) 105.8(3) yes . . .
Mo(2) P(3) C(50) 93.0(3) yes . . .
Mo(2) P(3) C(51) 119.9(3) yes . . .
Mo(2) P(3) C(55) 120.8(3) yes . . .
C(50) P(3) C(51) 104.3(4) yes . . .
C(50) P(3) C(55) 103.8(4) yes . . .
C(51) P(3) C(55) 110.1(4) yes . . .
Mo(2) P(4) C(36) 122.1(3) yes . . .
Mo(2) P(4) C(40) 120.4(3) yes . . .
Mo(2) P(4) C(44) 93.1(3) yes . . .
C(36) P(4) C(40) 108.6(4) yes . . .
C(36) P(4) C(44) 103.6(4) yes . . .
C(40) P(4) C(44) 104.0(4) yes . . .
Mo(1) N(1) C(10) 121.8(6) yes . . .
Mo(1) N(1) C(14) 120.8(4) yes . . .
C(10) N(1) C(14) 117.4(6) yes . . .
Mo(2) N(2) C(45) 121.0(5) yes . . .
Mo(2) N(2) C(49) 120.5(4) yes . . .
C(45) N(2) C(49) 118.5(6) yes . . .
P(2) C(1) C(2) 109.4(7) yes . . .
P(2) C(1) C(3) 109.4(7) yes . . .
P(2) C(1) C(4) 113.1(6) yes . . .
C(2) C(1) C(3) 106.3(6) yes . . .
C(2) C(1) C(4) 107.0(7) yes . . .
C(3) C(1) C(4) 111.4(9) yes . . .
P(2) C(5) C(6) 114.6(6) yes . . .
P(2) C(5) C(7) 109.6(5) yes . . .
P(2) C(5) C(8) 108.1(6) yes . . .
C(6) C(5) C(7) 109.5(7) yes . . .
C(6) C(5) C(8) 104.7(6) yes . . .
C(7) C(5) C(8) 110.2(7) yes . . .
P(2) C(9) C(10) 112.7(5) yes . . .
N(1) C(10) C(9) 117.4(6) yes . . .
N(1) C(10) C(11) 122.4(8) yes . . .
C(9) C(10) C(11) 120.1(7) yes . . .
C(10) C(11) C(12) 120.4(7) yes . . .
C(11) C(12) C(13) 116.3(7) yes . . .
C(11) C(12) C(24) 121.7(7) yes . . .
C(13) C(12) C(24) 122.0(9) yes . . .
C(12) C(13) C(14) 121.4(9) yes . . .
N(1) C(14) C(13) 122.1(7) yes . . .
N(1) C(14) C(15) 117.5(6) yes . . .
C(13) C(14) C(15) 120.3(8) yes . . .
P(1) C(15) C(14) 113.4(6) yes . . .
P(1) C(16) C(17) 111.6(7) yes . . .
P(1) C(16) C(18) 108.2(6) yes . . .
P(1) C(16) C(19) 111.8(6) yes . . .
C(17) C(16) C(18) 108.3(8) yes . . .
C(17) C(16) C(19) 110.4(7) yes . . .
C(18) C(16) C(19) 106.3(7) yes . . .
P(1) C(20) C(21) 110.0(6) yes . . .
P(1) C(20) C(22) 108.7(6) yes . . .
P(1) C(20) C(23) 113.2(5) yes . . .
C(21) C(20) C(22) 106.9(7) yes . . .
C(21) C(20) C(23) 111.0(8) yes . . .
C(22) C(20) C(23) 106.8(7) yes . . .
C(12) C(24) C(25) 113.1(6) yes . . .
C(24) C(25) C(26) 114.6(6) yes . . .
Fe(1) C(26) C(25) 128.2(6) yes . . .
Fe(1) C(26) C(27) 68.8(5) yes . . .
Fe(1) C(26) C(30) 70.1(5) yes . . .
C(25) C(26) C(27) 125.6(8) yes . . .
C(25) C(26) C(30) 126.6(7) yes . . .
C(27) C(26) C(30) 107.8(6) yes . . .
Fe(1) C(27) C(26) 70.0(6) yes . . .
Fe(1) C(27) C(28) 69.8(6) yes . . .
C(26) C(27) C(28) 108.5(8) yes . . .
Fe(1) C(28) C(27) 69.8(5) yes . . .
Fe(1) C(28) C(29) 69.1(5) yes . . .
C(27) C(28) C(29) 107.0(7) yes . . .
Fe(1) C(29) C(28) 69.7(5) yes . . .
Fe(1) C(29) C(30) 70.8(5) yes . . .
C(28) C(29) C(30) 109.0(8) yes . . .
Fe(1) C(30) C(26) 69.7(5) yes . . .
Fe(1) C(30) C(29) 68.7(5) yes . . .
C(26) C(30) C(29) 107.7(7) yes . . .
Fe(1) C(31) C(32) 69.2(6) yes . . .
Fe(1) C(31) C(35) 70.5(6) yes . . .
C(32) C(31) C(35) 108.5(7) yes . . .
Fe(1) C(32) C(31) 69.9(5) yes . . .
Fe(1) C(32) C(33) 69.5(6) yes . . .
C(31) C(32) C(33) 108.6(9) yes . . .
Fe(1) C(33) C(32) 69.6(5) yes . . .
Fe(1) C(33) C(34) 69.9(6) yes . . .
C(32) C(33) C(34) 107.2(8) yes . . .
Fe(1) C(34) C(33) 69.1(7) yes . . .
Fe(1) C(34) C(35) 70.2(7) yes . . .
C(33) C(34) C(35) 108.6(9) yes . . .
Fe(1) C(35) C(31) 69.0(7) yes . . .
Fe(1) C(35) C(34) 68.8(7) yes . . .
C(31) C(35) C(34) 107.1(9) yes . . .
P(4) C(36) C(37) 113.5(6) yes . . .
P(4) C(36) C(38) 110.1(8) yes . . .
P(4) C(36) C(39) 109.1(6) yes . . .
C(37) C(36) C(38) 108.8(7) yes . . .
C(37) C(36) C(39) 108.1(9) yes . . .
C(38) C(36) C(39) 107.1(7) yes . . .
P(4) C(40) C(41) 114.1(7) yes . . .
P(4) C(40) C(42) 110.0(6) yes . . .
P(4) C(40) C(43) 110.0(6) yes . . .
C(41) C(40) C(42) 106.4(6) yes . . .
C(41) C(40) C(43) 108.0(7) yes . . .
C(42) C(40) C(43) 108.1(7) yes . . .
P(4) C(44) C(45) 112.1(5) yes . . .
N(2) C(45) C(44) 118.2(6) yes . . .
N(2) C(45) C(46) 121.1(7) yes . . .
C(44) C(45) C(46) 120.7(7) yes . . .
C(45) C(46) C(47) 121.8(7) yes . . .
C(46) C(47) C(48) 116.3(6) yes . . .
C(46) C(47) C(59) 122.3(7) yes . . .
C(48) C(47) C(59) 121.4(8) yes . . .
C(47) C(48) C(49) 122.1(8) yes . . .
N(2) C(49) C(48) 120.2(7) yes . . .
N(2) C(49) C(50) 118.2(6) yes . . .
C(48) C(49) C(50) 121.5(7) yes . . .
P(3) C(50) C(49) 113.1(6) yes . . .
P(3) C(51) C(52) 108.6(7) yes . . .
P(3) C(51) C(53) 115.0(7) yes . . .
P(3) C(51) C(54) 109.9(5) yes . . .
C(52) C(51) C(53) 106.2(6) yes . . .
C(52) C(51) C(54) 108.7(8) yes . . .
C(53) C(51) C(54) 108.2(8) yes . . .
P(3) C(55) C(56) 110.6(6) yes . . .
P(3) C(55) C(57) 112.8(5) yes . . .
P(3) C(55) C(58) 107.0(7) yes . . .
C(56) C(55) C(57) 108.6(9) yes . . .
C(56) C(55) C(58) 106.3(7) yes . . .
C(57) C(55) C(58) 111.3(7) yes . . .
C(47) C(59) C(60) 113.3(7) yes . . .
C(59) C(60) C(61) 114.1(7) yes . . .
Fe(2) C(61) C(60) 126.6(7) yes . . .
Fe(2) C(61) C(62) 70.5(7) yes . . .
Fe(2) C(61) C(65) 68.6(7) yes . . .
C(60) C(61) C(62) 125.3(8) yes . . .
C(60) C(61) C(65) 127.9(7) yes . . .
C(62) C(61) C(65) 106.8(9) yes . . .
Fe(2) C(62) C(61) 69.1(6) yes . . .
Fe(2) C(62) C(63) 69.8(7) yes . . .
C(61) C(62) C(63) 109.1(9) yes . . .
Fe(2) C(63) C(62) 70.3(6) yes . . .
Fe(2) C(63) C(64) 69.6(8) yes . . .
C(62) C(63) C(64) 107.9(11) yes . . .
Fe(2) C(64) C(63) 71.3(8) yes . . .
Fe(2) C(64) C(65) 68.9(8) yes . . .
C(63) C(64) C(65) 109.8(13) yes . . .
Fe(2) C(65) C(61) 70.2(6) yes . . .
Fe(2) C(65) C(64) 69.9(9) yes . . .
C(61) C(65) C(64) 106.4(9) yes . . .
Fe(2) C(66) C(67) 73.5(13) yes . . .
Fe(2) C(66) C(70) 70.6(12) yes . . .
C(67) C(66) C(70) 111.0(17) yes . . .
Fe(2) C(67) C(66) 69.1(13) yes . . .
Fe(2) C(67) C(68) 70.1(13) yes . . .
C(66) C(67) C(68) 109(3) yes . . .
Fe(2) C(68) C(67) 71.4(16) yes . . .
Fe(2) C(68) C(69) 71.8(12) yes . . .
C(67) C(68) C(69) 110(3) yes . . .
Fe(2) C(69) C(68) 69.2(15) yes . . .
Fe(2) C(69) C(70) 68.6(14) yes . . .
C(68) C(69) C(70) 107.1(15) yes . . .
Fe(2) C(70) C(66) 67.6(15) yes . . .
Fe(2) C(70) C(69) 70.8(13) yes . . .
C(66) C(70) C(69) 102.8(18) yes . . .
Cl(7) C(71) Cl(8) 111.0(11) yes . . .
Cl(9) C(72) Cl(10) 112.3(7) yes . . .
C(73) C(74) C(75) 108.5(15) yes . . .
C(74) C(75) C(76) 111.3(15) yes . . .
C(75) C(76) C(77) 111.8(13) yes . . .
C(76) C(77) C(78) 103.0(12) yes . . .
C(1) C(2) H(1) 110.884 no . . .
C(1) C(2) H(2) 108.579 no . . .
C(1) C(2) H(3) 109.023 no . . .
H(1) C(2) H(2) 109.448 no . . .
H(1) C(2) H(3) 109.441 no . . .
H(2) C(2) H(3) 109.443 no . . .
C(1) C(3) H(4) 111.575 no . . .
C(1) C(3) H(5) 107.058 no . . .
C(1) C(3) H(6) 109.841 no . . .
H(4) C(3) H(5) 109.426 no . . .
H(4) C(3) H(6) 109.442 no . . .
H(5) C(3) H(6) 109.453 no . . .
C(1) C(4) H(7) 109.428 no . . .
C(1) C(4) H(8) 107.976 no . . .
C(1) C(4) H(9) 111.075 no . . .
H(7) C(4) H(8) 109.452 no . . .
H(7) C(4) H(9) 109.438 no . . .
H(8) C(4) H(9) 109.445 no . . .
C(5) C(6) H(10) 108.981 no . . .
C(5) C(6) H(11) 108.946 no . . .
C(5) C(6) H(12) 110.566 no . . .
H(10) C(6) H(11) 109.441 no . . .
H(10) C(6) H(12) 109.439 no . . .
H(11) C(6) H(12) 109.449 no . . .
C(5) C(7) H(13) 109.299 no . . .
C(5) C(7) H(14) 109.537 no . . .
C(5) C(7) H(15) 109.659 no . . .
H(13) C(7) H(14) 109.440 no . . .
H(13) C(7) H(15) 109.444 no . . .
H(14) C(7) H(15) 109.447 no . . .
C(5) C(8) H(16) 111.391 no . . .
C(5) C(8) H(17) 108.115 no . . .
C(5) C(8) H(18) 108.972 no . . .
H(16) C(8) H(17) 109.449 no . . .
H(16) C(8) H(18) 109.444 no . . .
H(17) C(8) H(18) 109.440 no . . .
P(2) C(9) H(19) 118.124 no . . .
P(2) C(9) H(20) 119.076 no . . .
C(10) C(9) H(19) 98.765 no . . .
C(10) C(9) H(20) 99.492 no . . .
H(19) C(9) H(20) 105.340 no . . .
C(10) C(11) H(21) 120.243 no . . .
C(12) C(11) H(21) 119.383 no . . .
C(12) C(13) H(22) 119.346 no . . .
C(14) C(13) H(22) 119.251 no . . .
P(1) C(15) H(23) 116.673 no . . .
P(1) C(15) H(24) 117.121 no . . .
C(14) C(15) H(23) 100.309 no . . .
C(14) C(15) H(24) 100.565 no . . .
H(23) C(15) H(24) 106.361 no . . .
C(16) C(17) H(25) 110.385 no . . .
C(16) C(17) H(26) 108.164 no . . .
C(16) C(17) H(27) 109.941 no . . .
H(25) C(17) H(26) 109.447 no . . .
H(25) C(17) H(27) 109.446 no . . .
H(26) C(17) H(27) 109.435 no . . .
C(16) C(18) H(28) 109.616 no . . .
C(16) C(18) H(29) 109.144 no . . .
C(16) C(18) H(30) 109.737 no . . .
H(28) C(18) H(29) 109.444 no . . .
H(28) C(18) H(30) 109.449 no . . .
H(29) C(18) H(30) 109.437 no . . .
C(16) C(19) H(31) 110.588 no . . .
C(16) C(19) H(32) 109.524 no . . .
C(16) C(19) H(33) 108.367 no . . .
H(31) C(19) H(32) 109.449 no . . .
H(31) C(19) H(33) 109.450 no . . .
H(32) C(19) H(33) 109.441 no . . .
C(20) C(21) H(34) 108.762 no . . .
C(20) C(21) H(35) 110.148 no . . .
C(20) C(21) H(36) 109.586 no . . .
H(34) C(21) H(35) 109.441 no . . .
H(34) C(21) H(36) 109.450 no . . .
H(35) C(21) H(36) 109.437 no . . .
C(20) C(22) H(37) 109.291 no . . .
C(20) C(22) H(38) 109.624 no . . .
C(20) C(22) H(39) 109.586 no . . .
H(37) C(22) H(38) 109.442 no . . .
H(37) C(22) H(39) 109.447 no . . .
H(38) C(22) H(39) 109.437 no . . .
C(20) C(23) H(40) 111.067 no . . .
C(20) C(23) H(41) 107.614 no . . .
C(20) C(23) H(42) 109.803 no . . .
H(40) C(23) H(41) 109.437 no . . .
H(40) C(23) H(42) 109.448 no . . .
H(41) C(23) H(42) 109.438 no . . .
C(12) C(24) H(43) 108.995 no . . .
C(12) C(24) H(44) 107.719 no . . .
C(25) C(24) H(43) 109.663 no . . .
C(25) C(24) H(44) 107.773 no . . .
H(43) C(24) H(44) 109.488 no . . .
C(24) C(25) H(45) 110.378 no . . .
C(24) C(25) H(46) 108.536 no . . .
C(26) C(25) H(45) 106.777 no . . .
C(26) C(25) H(46) 106.959 no . . .
H(45) C(25) H(46) 109.417 no . . .
Fe(1) C(27) H(47) 127.028 no . . .
C(26) C(27) H(47) 125.144 no . . .
C(28) C(27) H(47) 126.304 no . . .
Fe(1) C(28) H(48) 126.228 no . . .
C(27) C(28) H(48) 126.602 no . . .
C(29) C(28) H(48) 126.402 no . . .
Fe(1) C(29) H(49) 124.191 no . . .
C(28) C(29) H(49) 125.774 no . . .
C(30) C(29) H(49) 125.240 no . . .
Fe(1) C(30) H(50) 127.334 no . . .
C(26) C(30) H(50) 126.348 no . . .
C(29) C(30) H(50) 125.933 no . . .
Fe(1) C(31) H(51) 125.903 no . . .
C(32) C(31) H(51) 125.492 no . . .
C(35) C(31) H(51) 125.985 no . . .
Fe(1) C(32) H(52) 126.367 no . . .
C(31) C(32) H(52) 125.587 no . . .
C(33) C(32) H(52) 125.841 no . . .
Fe(1) C(33) H(53) 126.045 no . . .
C(32) C(33) H(53) 125.403 no . . .
C(34) C(33) H(53) 127.393 no . . .
Fe(1) C(34) H(54) 125.471 no . . .
C(33) C(34) H(54) 125.332 no . . .
C(35) C(34) H(54) 126.058 no . . .
Fe(1) C(35) H(55) 128.396 no . . .
C(31) C(35) H(55) 127.501 no . . .
C(34) C(35) H(55) 125.382 no . . .
C(36) C(37) H(56) 108.674 no . . .
C(36) C(37) H(57) 110.152 no . . .
C(36) C(37) H(58) 109.671 no . . .
H(56) C(37) H(57) 109.443 no . . .
H(56) C(37) H(58) 109.441 no . . .
H(57) C(37) H(58) 109.443 no . . .
C(36) C(38) H(59) 110.554 no . . .
C(36) C(38) H(60) 108.382 no . . .
C(36) C(38) H(61) 109.559 no . . .
H(59) C(38) H(60) 109.442 no . . .
H(59) C(38) H(61) 109.445 no . . .
H(60) C(38) H(61) 109.438 no . . .
C(36) C(39) H(62) 110.895 no . . .
C(36) C(39) H(63) 108.774 no . . .
C(36) C(39) H(64) 108.818 no . . .
H(62) C(39) H(63) 109.449 no . . .
H(62) C(39) H(64) 109.434 no . . .
H(63) C(39) H(64) 109.449 no . . .
C(40) C(41) H(65) 109.614 no . . .
C(40) C(41) H(66) 108.795 no . . .
C(40) C(41) H(67) 110.091 no . . .
H(65) C(41) H(66) 109.443 no . . .
H(65) C(41) H(67) 109.442 no . . .
H(66) C(41) H(67) 109.439 no . . .
C(40) C(42) H(68) 110.412 no . . .
C(40) C(42) H(69) 107.797 no . . .
C(40) C(42) H(70) 110.276 no . . .
H(68) C(42) H(69) 109.445 no . . .
H(68) C(42) H(70) 109.450 no . . .
H(69) C(42) H(70) 109.433 no . . .
C(40) C(43) H(71) 110.726 no . . .
C(40) C(43) H(72) 109.606 no . . .
C(40) C(43) H(73) 108.151 no . . .
H(71) C(43) H(72) 109.444 no . . .
H(71) C(43) H(73) 109.439 no . . .
H(72) C(43) H(73) 109.451 no . . .
P(4) C(44) H(74) 117.755 no . . .
P(4) C(44) H(75) 118.549 no . . .
C(45) C(44) H(74) 99.405 no . . .
C(45) C(44) H(75) 100.274 no . . .
H(74) C(44) H(75) 105.811 no . . .
C(45) C(46) H(76) 119.095 no . . .
C(47) C(46) H(76) 119.142 no . . .
C(47) C(48) H(77) 118.852 no . . .
C(49) C(48) H(77) 119.056 no . . .
P(3) C(50) H(78) 118.542 no . . .
P(3) C(50) H(79) 118.297 no . . .
C(49) C(50) H(78) 99.918 no . . .
C(49) C(50) H(79) 98.506 no . . .
H(78) C(50) H(79) 105.200 no . . .
C(51) C(52) H(80) 111.965 no . . .
C(51) C(52) H(81) 107.886 no . . .
C(51) C(52) H(82) 108.616 no . . .
H(80) C(52) H(81) 109.430 no . . .
H(80) C(52) H(82) 109.451 no . . .
H(81) C(52) H(82) 109.450 no . . .
C(51) C(53) H(83) 109.621 no . . .
C(51) C(53) H(84) 108.990 no . . .
C(51) C(53) H(85) 109.877 no . . .
H(83) C(53) H(84) 109.446 no . . .
H(83) C(53) H(85) 109.443 no . . .
H(84) C(53) H(85) 109.448 no . . .
C(51) C(54) H(86) 111.038 no . . .
C(51) C(54) H(87) 109.821 no . . .
C(51) C(54) H(88) 107.627 no . . .
H(86) C(54) H(87) 109.447 no . . .
H(86) C(54) H(88) 109.439 no . . .
H(87) C(54) H(88) 109.436 no . . .
C(55) C(56) H(89) 108.969 no . . .
C(55) C(56) H(90) 108.856 no . . .
C(55) C(56) H(91) 110.667 no . . .
H(89) C(56) H(90) 109.441 no . . .
H(89) C(56) H(91) 109.439 no . . .
H(90) C(56) H(91) 109.449 no . . .
C(55) C(57) H(92) 110.640 no . . .
C(55) C(57) H(93) 109.861 no . . .
C(55) C(57) H(94) 107.990 no . . .
H(92) C(57) H(93) 109.438 no . . .
H(92) C(57) H(94) 109.441 no . . .
H(93) C(57) H(94) 109.445 no . . .
C(55) C(58) H(95) 111.357 no . . .
C(55) C(58) H(96) 110.203 no . . .
C(55) C(58) H(97) 106.894 no . . .
H(95) C(58) H(96) 109.443 no . . .
H(95) C(58) H(97) 109.452 no . . .
H(96) C(58) H(97) 109.444 no . . .
C(47) C(59) H(98) 105.774 no . . .
C(47) C(59) H(99) 107.026 no . . .
C(60) C(59) H(98) 110.429 no . . .
C(60) C(59) H(99) 110.739 no . . .
H(98) C(59) H(99) 109.334 no . . .
C(59) C(60) H(100) 111.183 no . . .
C(59) C(60) H(101) 109.666 no . . .
C(61) C(60) H(100) 106.963 no . . .
C(61) C(60) H(101) 105.323 no . . .
H(100) C(60) H(101) 109.353 no . . .
Fe(2) C(62) H(102) 124.596 no . . .
C(61) C(62) H(102) 126.351 no . . .
C(63) C(62) H(102) 124.476 no . . .
Fe(2) C(63) H(103) 126.703 no . . .
C(62) C(63) H(103) 128.123 no . . .
C(64) C(63) H(103) 123.932 no . . .
Fe(2) C(64) H(104) 128.573 no . . .
C(63) C(64) H(104) 125.267 no . . .
C(65) C(64) H(104) 124.866 no . . .
Fe(2) C(65) H(105) 122.163 no . . .
C(61) C(65) H(105) 126.057 no . . .
C(64) C(65) H(105) 127.472 no . . .
Fe(2) C(66) H(106) 126.461 no . . .
C(67) C(66) H(106) 122.931 no . . .
C(70) C(66) H(106) 125.915 no . . .
Fe(2) C(67) H(107) 124.540 no . . .
C(66) C(67) H(107) 129.251 no . . .
C(68) C(67) H(107) 121.805 no . . .
Fe(2) C(68) H(108) 123.515 no . . .
C(67) C(68) H(108) 127.601 no . . .
C(69) C(68) H(108) 122.271 no . . .
Fe(2) C(69) H(109) 125.768 no . . .
C(68) C(69) H(109) 127.308 no . . .
C(70) C(69) H(109) 125.573 no . . .
Fe(2) C(70) H(110) 124.766 no . . .
C(66) C(70) H(110) 128.828 no . . .
C(69) C(70) H(110) 128.378 no . . .
Cl(7) C(71) H(111) 100.265 no . . .
Cl(7) C(71) H(112) 101.400 no . . .
Cl(8) C(71) H(111) 116.713 no . . .
Cl(8) C(71) H(112) 118.346 no . . .
H(111) C(71) H(112) 106.579 no . . .
Cl(9) C(72) H(113) 105.263 no . . .
Cl(9) C(72) H(114) 101.438 no . . .
Cl(10) C(72) H(113) 115.743 no . . .
Cl(10) C(72) H(114) 112.422 no . . .
H(113) C(72) H(114) 108.542 no . . .
C(74) C(73) H(115) 109.783 no . . .
C(74) C(73) H(116) 114.073 no . . .
C(74) C(73) H(117) 104.498 no . . .
H(115) C(73) H(116) 109.444 no . . .
H(115) C(73) H(117) 109.445 no . . .
H(116) C(73) H(117) 109.441 no . . .
C(73) C(74) H(118) 106.207 no . . .
C(73) C(74) H(119) 101.034 no . . .
C(75) C(74) H(118) 118.451 no . . .
C(75) C(74) H(119) 112.416 no . . .
H(118) C(74) H(119) 108.623 no . . .
C(74) C(75) H(120) 113.703 no . . .
C(74) C(75) H(121) 107.632 no . . .
C(76) C(75) H(120) 108.835 no . . .
C(76) C(75) H(121) 105.547 no . . .
H(120) C(75) H(121) 109.482 no . . .
C(75) C(76) H(122) 105.567 no . . .
C(75) C(76) H(123) 103.532 no . . .
C(77) C(76) H(122) 117.541 no . . .
C(77) C(76) H(123) 108.403 no . . .
H(122) C(76) H(123) 109.065 no . . .
C(76) C(77) H(124) 121.082 no . . .
C(76) C(77) H(125) 110.955 no . . .
C(78) C(77) H(124) 109.464 no . . .
C(78) C(77) H(125) 101.911 no . . .
H(124) C(77) H(125) 108.607 no . . .
C(77) C(78) H(126) 103.218 no . . .
C(77) C(78) H(127) 114.204 no . . .
C(77) C(78) H(128) 110.860 no . . .
H(126) C(78) H(127) 109.445 no . . .
H(126) C(78) H(128) 109.446 no . . .
H(127) C(78) H(128) 109.446 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
Cl(1) Mo(1) P(1) C(15) -120.31(8) no . . . .
Cl(1) Mo(1) P(1) C(16) -13.25(9) no . . . .
Cl(1) Mo(1) P(1) C(20) 130.77(11) no . . . .
Cl(1) Mo(1) P(2) C(1) -47.78(12) no . . . .
Cl(1) Mo(1) P(2) C(5) 171.01(11) no . . . .
Cl(1) Mo(1) P(2) C(9) 61.21(9) no . . . .
Cl(1) Mo(1) N(1) C(10) -71.2(4) no . . . .
Cl(1) Mo(1) N(1) C(14) 112.4(4) no . . . .
Cl(2) Mo(1) P(1) C(15) 145.22(8) no . . . .
Cl(2) Mo(1) P(1) C(16) -107.71(10) no . . . .
Cl(2) Mo(1) P(1) C(20) 36.31(12) no . . . .
Cl(2) Mo(1) P(2) C(1) 46.74(13) no . . . .
Cl(2) Mo(1) P(2) C(5) -94.48(11) no . . . .
Cl(2) Mo(1) P(2) C(9) 155.73(9) no . . . .
Cl(3) Mo(1) P(1) C(15) 55.24(8) no . . . .
Cl(3) Mo(1) P(1) C(16) 162.31(9) no . . . .
Cl(3) Mo(1) P(1) C(20) -53.67(11) no . . . .
Cl(3) Mo(1) P(2) C(1) 137.41(11) no . . . .
Cl(3) Mo(1) P(2) C(5) -3.81(11) no . . . .
Cl(3) Mo(1) P(2) C(9) -113.61(9) no . . . .
Cl(3) Mo(1) N(1) C(10) 110.7(4) no . . . .
Cl(3) Mo(1) N(1) C(14) -65.7(4) no . . . .
P(1) Mo(1) P(2) C(1) -133.79(17) no . . . .
P(1) Mo(1) P(2) C(5) 85.0(3) no . . . .
P(1) Mo(1) P(2) C(9) -24.8(3) no . . . .
P(2) Mo(1) P(1) C(15) -34.2(3) no . . . .
P(2) Mo(1) P(1) C(16) 72.8(3) no . . . .
P(2) Mo(1) P(1) C(20) -143.15(16) no . . . .
P(1) Mo(1) N(1) C(10) -160.4(4) no . . . .
P(1) Mo(1) N(1) C(14) 23.3(4) no . . . .
N(1) Mo(1) P(1) C(15) -30.75(17) no . . . .
N(1) Mo(1) P(1) C(16) 76.31(17) no . . . .
N(1) Mo(1) P(1) C(20) -139.67(19) no . . . .
P(2) Mo(1) N(1) C(10) 18.3(4) no . . . .
P(2) Mo(1) N(1) C(14) -158.1(4) no . . . .
N(1) Mo(1) P(2) C(1) -137.27(19) no . . . .
N(1) Mo(1) P(2) C(5) 81.51(18) no . . . .
N(1) Mo(1) P(2) C(9) -28.29(17) no . . . .
Cl(4) Mo(2) P(3) C(50) -118.00(9) no . . . .
Cl(4) Mo(2) P(3) C(51) -9.60(10) no . . . .
Cl(4) Mo(2) P(3) C(55) 133.95(13) no . . . .
Cl(4) Mo(2) P(4) C(36) -49.30(11) no . . . .
Cl(4) Mo(2) P(4) C(40) 167.07(9) no . . . .
Cl(4) Mo(2) P(4) C(44) 58.85(10) no . . . .
Cl(4) Mo(2) N(2) C(45) -67.6(5) no . . . .
Cl(4) Mo(2) N(2) C(49) 113.1(5) no . . . .
Cl(5) Mo(2) P(3) C(50) 148.02(9) no . . . .
Cl(5) Mo(2) P(3) C(51) -103.58(11) no . . . .
Cl(5) Mo(2) P(3) C(55) 39.97(15) no . . . .
Cl(5) Mo(2) P(4) C(36) 44.08(14) no . . . .
Cl(5) Mo(2) P(4) C(40) -99.55(11) no . . . .
Cl(5) Mo(2) P(4) C(44) 152.23(10) no . . . .
Cl(6) Mo(2) P(3) C(50) 56.93(9) no . . . .
Cl(6) Mo(2) P(3) C(51) 165.33(10) no . . . .
Cl(6) Mo(2) P(3) C(55) -51.12(13) no . . . .
Cl(6) Mo(2) P(4) C(36) 135.53(11) no . . . .
Cl(6) Mo(2) P(4) C(40) -8.10(9) no . . . .
Cl(6) Mo(2) P(4) C(44) -116.32(10) no . . . .
Cl(6) Mo(2) N(2) C(45) 111.8(5) no . . . .
Cl(6) Mo(2) N(2) C(49) -67.4(5) no . . . .
P(3) Mo(2) P(4) C(36) -137.48(18) no . . . .
P(3) Mo(2) P(4) C(40) 78.9(3) no . . . .
P(3) Mo(2) P(4) C(44) -29.3(3) no . . . .
P(4) Mo(2) P(3) C(50) -30.4(3) no . . . .
P(4) Mo(2) P(3) C(51) 78.0(3) no . . . .
P(4) Mo(2) P(3) C(55) -138.45(18) no . . . .
P(3) Mo(2) N(2) C(45) -158.9(5) no . . . .
P(3) Mo(2) N(2) C(49) 21.8(5) no . . . .
N(2) Mo(2) P(3) C(50) -29.6(2) no . . . .
N(2) Mo(2) P(3) C(51) 78.8(2) no . . . .
N(2) Mo(2) P(3) C(55) -137.6(3) no . . . .
P(4) Mo(2) N(2) C(45) 20.8(5) no . . . .
P(4) Mo(2) N(2) C(49) -158.5(5) no . . . .
N(2) Mo(2) P(4) C(36) -138.3(3) no . . . .
N(2) Mo(2) P(4) C(40) 78.1(2) no . . . .
N(2) Mo(2) P(4) C(44) -30.2(2) no . . . .
C(26) Fe(1) C(27) C(26) 0.0(3) no . . . .
C(26) Fe(1) C(27) C(28) 119.6(6) no . . . .
C(27) Fe(1) C(26) C(25) 119.3(8) no . . . .
C(27) Fe(1) C(26) C(27) 0.0(4) no . . . .
C(27) Fe(1) C(26) C(30) -119.2(5) no . . . .
C(26) Fe(1) C(28) C(27) -37.9(4) no . . . .
C(26) Fe(1) C(28) C(29) 80.4(4) no . . . .
C(28) Fe(1) C(26) C(25) 156.5(8) no . . . .
C(28) Fe(1) C(26) C(27) 37.2(4) no . . . .
C(28) Fe(1) C(26) C(30) -82.0(4) no . . . .
C(26) Fe(1) C(29) C(28) -82.5(4) no . . . .
C(26) Fe(1) C(29) C(30) 37.2(4) no . . . .
C(29) Fe(1) C(26) C(25) -159.1(8) no . . . .
C(29) Fe(1) C(26) C(27) 81.6(4) no . . . .
C(29) Fe(1) C(26) C(30) -37.6(4) no . . . .
C(26) Fe(1) C(30) C(26) 0.0(3) no . . . .
C(26) Fe(1) C(30) C(29) -119.5(6) no . . . .
C(30) Fe(1) C(26) C(25) -121.5(9) no . . . .
C(30) Fe(1) C(26) C(27) 119.2(5) no . . . .
C(30) Fe(1) C(26) C(30) 0.0(4) no . . . .
C(26) Fe(1) C(31) C(32) 110.8(4) no . . . .
C(26) Fe(1) C(31) C(35) -129.6(4) no . . . .
C(31) Fe(1) C(26) C(25) -11.2(8) no . . . .
C(31) Fe(1) C(26) C(27) -130.5(4) no . . . .
C(31) Fe(1) C(26) C(30) 110.3(4) no . . . .
C(26) Fe(1) C(32) C(31) -87.0(5) no . . . .
C(26) Fe(1) C(32) C(33) 153.1(4) no . . . .
C(32) Fe(1) C(26) C(25) 32.5(8) no . . . .
C(32) Fe(1) C(26) C(27) -86.9(4) no . . . .
C(32) Fe(1) C(26) C(30) 153.9(4) no . . . .
C(26) Fe(1) C(33) C(32) -53.6(9) no . . . .
C(26) Fe(1) C(33) C(34) -171.8(5) no . . . .
C(33) Fe(1) C(26) C(25) 68.9(10) no . . . .
C(33) Fe(1) C(26) C(27) -50.5(8) no . . . .
C(33) Fe(1) C(26) C(30) -169.7(6) no . . . .
C(26) Fe(1) C(35) C(31) 70.8(5) no . . . .
C(26) Fe(1) C(35) C(34) -170.1(3) no . . . .
C(35) Fe(1) C(26) C(25) -51.4(8) no . . . .
C(35) Fe(1) C(26) C(27) -170.7(4) no . . . .
C(35) Fe(1) C(26) C(30) 70.1(5) no . . . .
C(27) Fe(1) C(28) C(27) 0.0(4) no . . . .
C(27) Fe(1) C(28) C(29) 118.3(6) no . . . .
C(28) Fe(1) C(27) C(26) -119.6(6) no . . . .
C(28) Fe(1) C(27) C(28) 0.0(4) no . . . .
C(27) Fe(1) C(29) C(28) -37.9(3) no . . . .
C(27) Fe(1) C(29) C(30) 81.8(4) no . . . .
C(29) Fe(1) C(27) C(26) -81.0(4) no . . . .
C(29) Fe(1) C(27) C(28) 38.6(3) no . . . .
C(27) Fe(1) C(30) C(26) 38.2(3) no . . . .
C(27) Fe(1) C(30) C(29) -81.3(4) no . . . .
C(30) Fe(1) C(27) C(26) -37.2(3) no . . . .
C(30) Fe(1) C(27) C(28) 82.4(4) no . . . .
C(27) Fe(1) C(31) C(32) 69.9(5) no . . . .
C(27) Fe(1) C(31) C(35) -170.4(3) no . . . .
C(31) Fe(1) C(27) C(26) 70.5(5) no . . . .
C(31) Fe(1) C(27) C(28) -169.8(4) no . . . .
C(27) Fe(1) C(32) C(31) -130.8(4) no . . . .
C(27) Fe(1) C(32) C(33) 109.3(5) no . . . .
C(32) Fe(1) C(27) C(26) 110.9(4) no . . . .
C(32) Fe(1) C(27) C(28) -129.4(4) no . . . .
C(27) Fe(1) C(33) C(32) -88.0(5) no . . . .
C(27) Fe(1) C(33) C(34) 153.8(3) no . . . .
C(33) Fe(1) C(27) C(26) 154.5(3) no . . . .
C(33) Fe(1) C(27) C(28) -85.8(4) no . . . .
C(27) Fe(1) C(34) C(33) -51.5(8) no . . . .
C(27) Fe(1) C(34) C(35) -171.5(5) no . . . .
C(34) Fe(1) C(27) C(26) -170.5(6) no . . . .
C(34) Fe(1) C(27) C(28) -50.9(9) no . . . .
C(28) Fe(1) C(29) C(28) 0.0(4) no . . . .
C(28) Fe(1) C(29) C(30) 119.7(7) no . . . .
C(29) Fe(1) C(28) C(27) -118.3(6) no . . . .
C(29) Fe(1) C(28) C(29) 0.0(4) no . . . .
C(28) Fe(1) C(30) C(26) 81.7(4) no . . . .
C(28) Fe(1) C(30) C(29) -37.8(4) no . . . .
C(30) Fe(1) C(28) C(27) -81.0(4) no . . . .
C(30) Fe(1) C(28) C(29) 37.2(4) no . . . .
C(28) Fe(1) C(32) C(31) -170.9(4) no . . . .
C(28) Fe(1) C(32) C(33) 69.1(7) no . . . .
C(32) Fe(1) C(28) C(27) 70.8(5) no . . . .
C(32) Fe(1) C(28) C(29) -171.0(4) no . . . .
C(28) Fe(1) C(33) C(32) -130.6(5) no . . . .
C(28) Fe(1) C(33) C(34) 111.2(4) no . . . .
C(33) Fe(1) C(28) C(27) 110.6(4) no . . . .
C(33) Fe(1) C(28) C(29) -131.1(4) no . . . .
C(28) Fe(1) C(34) C(33) -85.7(5) no . . . .
C(28) Fe(1) C(34) C(35) 154.3(4) no . . . .
C(34) Fe(1) C(28) C(27) 153.9(4) no . . . .
C(34) Fe(1) C(28) C(29) -87.9(5) no . . . .
C(28) Fe(1) C(35) C(31) -170.3(5) no . . . .
C(28) Fe(1) C(35) C(34) -51.2(8) no . . . .
C(35) Fe(1) C(28) C(27) -171.2(5) no . . . .
C(35) Fe(1) C(28) C(29) -53.0(8) no . . . .
C(29) Fe(1) C(30) C(26) 119.5(7) no . . . .
C(29) Fe(1) C(30) C(29) 0.0(5) no . . . .
C(30) Fe(1) C(29) C(28) -119.7(8) no . . . .
C(30) Fe(1) C(29) C(30) 0.0(5) no . . . .
C(29) Fe(1) C(31) C(32) -171.5(6) no . . . .
C(29) Fe(1) C(31) C(35) -51.8(8) no . . . .
C(31) Fe(1) C(29) C(28) -171.6(6) no . . . .
C(31) Fe(1) C(29) C(30) -51.9(10) no . . . .
C(29) Fe(1) C(33) C(32) -170.5(5) no . . . .
C(29) Fe(1) C(33) C(34) 71.2(7) no . . . .
C(33) Fe(1) C(29) C(28) 68.8(7) no . . . .
C(33) Fe(1) C(29) C(30) -171.5(5) no . . . .
C(29) Fe(1) C(34) C(33) -129.6(4) no . . . .
C(29) Fe(1) C(34) C(35) 110.4(4) no . . . .
C(34) Fe(1) C(29) C(28) 109.8(5) no . . . .
C(34) Fe(1) C(29) C(30) -130.5(5) no . . . .
C(29) Fe(1) C(35) C(31) 153.6(3) no . . . .
C(29) Fe(1) C(35) C(34) -87.3(4) no . . . .
C(35) Fe(1) C(29) C(28) 153.5(4) no . . . .
C(35) Fe(1) C(29) C(30) -86.8(5) no . . . .
C(30) Fe(1) C(31) C(32) 153.5(4) no . . . .
C(30) Fe(1) C(31) C(35) -86.8(5) no . . . .
C(31) Fe(1) C(30) C(26) -87.0(5) no . . . .
C(31) Fe(1) C(30) C(29) 153.6(4) no . . . .
C(30) Fe(1) C(32) C(31) -52.6(11) no . . . .
C(30) Fe(1) C(32) C(33) -172.5(6) no . . . .
C(32) Fe(1) C(30) C(26) -51.2(10) no . . . .
C(32) Fe(1) C(30) C(29) -170.7(7) no . . . .
C(30) Fe(1) C(34) C(33) -169.6(3) no . . . .
C(30) Fe(1) C(34) C(35) 70.3(5) no . . . .
C(34) Fe(1) C(30) C(26) -170.6(4) no . . . .
C(34) Fe(1) C(30) C(29) 69.9(6) no . . . .
C(30) Fe(1) C(35) C(31) 110.5(4) no . . . .
C(30) Fe(1) C(35) C(34) -130.4(4) no . . . .
C(35) Fe(1) C(30) C(26) -130.0(4) no . . . .
C(35) Fe(1) C(30) C(29) 110.6(4) no . . . .
C(31) Fe(1) C(32) C(31) 0.0(5) no . . . .
C(31) Fe(1) C(32) C(33) -119.9(8) no . . . .
C(32) Fe(1) C(31) C(32) 0.0(5) no . . . .
C(32) Fe(1) C(31) C(35) 119.7(7) no . . . .
C(31) Fe(1) C(33) C(32) 37.4(5) no . . . .
C(31) Fe(1) C(33) C(34) -80.8(5) no . . . .
C(33) Fe(1) C(31) C(32) -37.4(4) no . . . .
C(33) Fe(1) C(31) C(35) 82.2(5) no . . . .
C(31) Fe(1) C(34) C(33) 82.5(4) no . . . .
C(31) Fe(1) C(34) C(35) -37.5(4) no . . . .
C(34) Fe(1) C(31) C(32) -81.6(5) no . . . .
C(34) Fe(1) C(31) C(35) 38.0(4) no . . . .
C(31) Fe(1) C(35) C(31) 0.0(4) no . . . .
C(31) Fe(1) C(35) C(34) 119.1(6) no . . . .
C(35) Fe(1) C(31) C(32) -119.7(6) no . . . .
C(35) Fe(1) C(31) C(35) -0.0(4) no . . . .
C(32) Fe(1) C(33) C(32) 0.0(5) no . . . .
C(32) Fe(1) C(33) C(34) -118.2(8) no . . . .
C(33) Fe(1) C(32) C(31) 119.9(9) no . . . .
C(33) Fe(1) C(32) C(33) 0.0(6) no . . . .
C(32) Fe(1) C(34) C(33) 38.3(4) no . . . .
C(32) Fe(1) C(34) C(35) -81.7(4) no . . . .
C(34) Fe(1) C(32) C(31) 81.5(5) no . . . .
C(34) Fe(1) C(32) C(33) -38.5(5) no . . . .
C(32) Fe(1) C(35) C(31) -37.7(3) no . . . .
C(32) Fe(1) C(35) C(34) 81.4(4) no . . . .
C(35) Fe(1) C(32) C(31) 37.2(4) no . . . .
C(35) Fe(1) C(32) C(33) -82.7(5) no . . . .
C(33) Fe(1) C(34) C(33) 0.0(4) no . . . .
C(33) Fe(1) C(34) C(35) -120.0(7) no . . . .
C(34) Fe(1) C(33) C(32) 118.2(8) no . . . .
C(34) Fe(1) C(33) C(34) 0.0(4) no . . . .
C(33) Fe(1) C(35) C(31) -81.7(4) no . . . .
C(33) Fe(1) C(35) C(34) 37.4(4) no . . . .
C(35) Fe(1) C(33) C(32) 80.8(5) no . . . .
C(35) Fe(1) C(33) C(34) -37.4(4) no . . . .
C(34) Fe(1) C(35) C(31) -119.1(7) no . . . .
C(34) Fe(1) C(35) C(34) 0.0(5) no . . . .
C(35) Fe(1) C(34) C(33) 120.0(7) no . . . .
C(35) Fe(1) C(34) C(35) 0.0(4) no . . . .
C(61) Fe(2) C(62) C(61) 0.0(4) no . . . .
C(61) Fe(2) C(62) C(63) 120.9(7) no . . . .
C(62) Fe(2) C(61) C(60) 120.0(8) no . . . .
C(62) Fe(2) C(61) C(62) 0.0(5) no . . . .
C(62) Fe(2) C(61) C(65) -117.9(6) no . . . .
C(61) Fe(2) C(63) C(62) -36.8(4) no . . . .
C(61) Fe(2) C(63) C(64) 82.0(6) no . . . .
C(63) Fe(2) C(61) C(60) 156.3(7) no . . . .
C(63) Fe(2) C(61) C(62) 36.3(5) no . . . .
C(63) Fe(2) C(61) C(65) -81.6(5) no . . . .
C(61) Fe(2) C(64) C(63) -81.7(7) no . . . .
C(61) Fe(2) C(64) C(65) 39.2(5) no . . . .
C(64) Fe(2) C(61) C(60) -161.4(7) no . . . .
C(64) Fe(2) C(61) C(62) 78.6(5) no . . . .
C(64) Fe(2) C(61) C(65) -39.3(4) no . . . .
C(61) Fe(2) C(65) C(61) 0.0(3) no . . . .
C(61) Fe(2) C(65) C(64) -116.8(6) no . . . .
C(65) Fe(2) C(61) C(60) -122.1(7) no . . . .
C(65) Fe(2) C(61) C(62) 117.9(6) no . . . .
C(65) Fe(2) C(61) C(65) 0.0(4) no . . . .
C(61) Fe(2) C(66) C(67) 68.2(11) no . . . .
C(61) Fe(2) C(66) C(70) -171.8(4) no . . . .
C(66) Fe(2) C(61) C(60) -50.2(10) no . . . .
C(66) Fe(2) C(61) C(62) -170.3(8) no . . . .
C(66) Fe(2) C(61) C(65) 71.8(8) no . . . .
C(61) Fe(2) C(67) C(66) -129.8(9) no . . . .
C(61) Fe(2) C(67) C(68) 109.8(11) no . . . .
C(67) Fe(2) C(61) C(60) -13.9(11) no . . . .
C(67) Fe(2) C(61) C(62) -133.9(9) no . . . .
C(67) Fe(2) C(61) C(65) 108.2(9) no . . . .
C(61) Fe(2) C(68) C(67) -86.4(12) no . . . .
C(61) Fe(2) C(68) C(69) 154.1(6) no . . . .
C(68) Fe(2) C(61) C(60) 27.0(9) no . . . .
C(68) Fe(2) C(61) C(62) -93.1(7) no . . . .
C(68) Fe(2) C(61) C(65) 149.0(7) no . . . .
C(61) Fe(2) C(69) C(68) -48.6(9) no . . . .
C(61) Fe(2) C(69) C(70) -167.7(5) no . . . .
C(69) Fe(2) C(61) C(60) 58.8(9) no . . . .
C(69) Fe(2) C(61) C(62) -61.2(8) no . . . .
C(69) Fe(2) C(61) C(65) -179.1(6) no . . . .
C(62) Fe(2) C(63) C(62) 0.0(5) no . . . .
C(62) Fe(2) C(63) C(64) 118.8(10) no . . . .
C(63) Fe(2) C(62) C(61) -120.9(8) no . . . .
C(63) Fe(2) C(62) C(63) 0.0(6) no . . . .
C(62) Fe(2) C(64) C(63) -37.8(6) no . . . .
C(62) Fe(2) C(64) C(65) 83.2(7) no . . . .
C(64) Fe(2) C(62) C(61) -83.7(6) no . . . .
C(64) Fe(2) C(62) C(63) 37.1(5) no . . . .
C(62) Fe(2) C(65) C(61) 38.1(4) no . . . .
C(62) Fe(2) C(65) C(64) -78.7(5) no . . . .
C(65) Fe(2) C(62) C(61) -38.9(4) no . . . .
C(65) Fe(2) C(62) C(63) 82.0(5) no . . . .
C(62) Fe(2) C(67) C(66) -168.5(5) no . . . .
C(62) Fe(2) C(67) C(68) 71.0(15) no . . . .
C(67) Fe(2) C(62) C(61) 66.5(11) no . . . .
C(67) Fe(2) C(62) C(63) -172.7(10) no . . . .
C(62) Fe(2) C(68) C(67) -130.6(10) no . . . .
C(62) Fe(2) C(68) C(69) 109.9(8) no . . . .
C(68) Fe(2) C(62) C(61) 105.8(11) no . . . .
C(68) Fe(2) C(62) C(63) -133.3(10) no . . . .
C(62) Fe(2) C(69) C(68) -89.2(6) no . . . .
C(62) Fe(2) C(69) C(70) 151.7(4) no . . . .
C(69) Fe(2) C(62) C(61) 148.5(7) no . . . .
C(69) Fe(2) C(62) C(63) -90.7(8) no . . . .
C(62) Fe(2) C(70) C(66) -170.7(7) no . . . .
C(62) Fe(2) C(70) C(69) -57.3(16) no . . . .
C(70) Fe(2) C(62) C(61) -172.7(13) no . . . .
C(70) Fe(2) C(62) C(63) -51.8(14) no . . . .
C(63) Fe(2) C(64) C(63) 0.0(7) no . . . .
C(63) Fe(2) C(64) C(65) 121.0(13) no . . . .
C(64) Fe(2) C(63) C(62) -118.8(12) no . . . .
C(64) Fe(2) C(63) C(64) 0.0(8) no . . . .
C(63) Fe(2) C(65) C(61) 81.2(6) no . . . .
C(63) Fe(2) C(65) C(64) -35.6(6) no . . . .
C(65) Fe(2) C(63) C(62) -81.3(6) no . . . .
C(65) Fe(2) C(63) C(64) 37.5(6) no . . . .
C(63) Fe(2) C(66) C(67) -173.8(9) no . . . .
C(63) Fe(2) C(66) C(70) -53.8(18) no . . . .
C(66) Fe(2) C(63) C(62) -168.4(14) no . . . .
C(66) Fe(2) C(63) C(64) -49.6(18) no . . . .
C(63) Fe(2) C(68) C(67) -170.8(7) no . . . .
C(63) Fe(2) C(68) C(69) 69.7(15) no . . . .
C(68) Fe(2) C(63) C(62) 69.5(16) no . . . .
C(68) Fe(2) C(63) C(64) -171.7(14) no . . . .
C(63) Fe(2) C(69) C(68) -133.0(6) no . . . .
C(63) Fe(2) C(69) C(70) 107.8(6) no . . . .
C(69) Fe(2) C(63) C(62) 109.2(9) no . . . .
C(69) Fe(2) C(63) C(64) -132.0(9) no . . . .
C(63) Fe(2) C(70) C(66) 154.5(6) no . . . .
C(63) Fe(2) C(70) C(69) -92.1(9) no . . . .
C(70) Fe(2) C(63) C(62) 153.9(7) no . . . .
C(70) Fe(2) C(63) C(64) -87.3(9) no . . . .
C(64) Fe(2) C(65) C(61) 116.8(8) no . . . .
C(64) Fe(2) C(65) C(64) 0.0(7) no . . . .
C(65) Fe(2) C(64) C(63) -121.0(11) no . . . .
C(65) Fe(2) C(64) C(65) 0.0(5) no . . . .
C(64) Fe(2) C(66) C(67) 152.6(8) no . . . .
C(64) Fe(2) C(66) C(70) -87.4(9) no . . . .
C(66) Fe(2) C(64) C(63) 155.7(9) no . . . .
C(66) Fe(2) C(64) C(65) -83.4(10) no . . . .
C(64) Fe(2) C(67) C(66) -52(3) no . . . .
C(64) Fe(2) C(67) C(68) -172.1(11) no . . . .
C(67) Fe(2) C(64) C(63) -171.2(18) no . . . .
C(67) Fe(2) C(64) C(65) -50(3) no . . . .
C(64) Fe(2) C(69) C(68) -173.1(6) no . . . .
C(64) Fe(2) C(69) C(70) 67.7(8) no . . . .
C(69) Fe(2) C(64) C(63) 70.7(12) no . . . .
C(69) Fe(2) C(64) C(65) -168.3(8) no . . . .
C(64) Fe(2) C(70) C(66) 112.3(7) no . . . .
C(64) Fe(2) C(70) C(69) -134.2(7) no . . . .
C(70) Fe(2) C(64) C(63) 110.6(8) no . . . .
C(70) Fe(2) C(64) C(65) -128.4(7) no . . . .
C(65) Fe(2) C(66) C(67) 109.2(9) no . . . .
C(65) Fe(2) C(66) C(70) -130.8(7) no . . . .
C(66) Fe(2) C(65) C(61) -128.4(7) no . . . .
C(66) Fe(2) C(65) C(64) 114.8(7) no . . . .
C(65) Fe(2) C(67) C(66) -85.9(12) no . . . .
C(65) Fe(2) C(67) C(68) 153.7(9) no . . . .
C(67) Fe(2) C(65) C(61) -89.0(12) no . . . .
C(67) Fe(2) C(65) C(64) 154.2(11) no . . . .
C(65) Fe(2) C(68) C(67) -48(2) no . . . .
C(65) Fe(2) C(68) C(69) -167.1(7) no . . . .
C(68) Fe(2) C(65) C(61) -58.3(13) no . . . .
C(68) Fe(2) C(65) C(64) -175.1(12) no . . . .
C(65) Fe(2) C(70) C(66) 70.0(10) no . . . .
C(65) Fe(2) C(70) C(69) -176.6(4) no . . . .
C(70) Fe(2) C(65) C(61) -169.4(7) no . . . .
C(70) Fe(2) C(65) C(64) 73.8(8) no . . . .
C(66) Fe(2) C(67) C(66) 0.0(11) no . . . .
C(66) Fe(2) C(67) C(68) -120(2) no . . . .
C(67) Fe(2) C(66) C(67) 0.0(12) no . . . .
C(67) Fe(2) C(66) C(70) 120.0(17) no . . . .
C(66) Fe(2) C(68) C(67) 35.4(11) no . . . .
C(66) Fe(2) C(68) C(69) -84.1(12) no . . . .
C(68) Fe(2) C(66) C(67) -36.5(13) no . . . .
C(68) Fe(2) C(66) C(70) 83.5(13) no . . . .
C(66) Fe(2) C(69) C(68) 77.5(8) no . . . .
C(66) Fe(2) C(69) C(70) -41.7(7) no . . . .
C(69) Fe(2) C(66) C(67) -79.4(11) no . . . .
C(69) Fe(2) C(66) C(70) 40.6(9) no . . . .
C(66) Fe(2) C(70) C(66) 0.0(9) no . . . .
C(66) Fe(2) C(70) C(69) 113.4(14) no . . . .
C(70) Fe(2) C(66) C(67) -120.0(16) no . . . .
C(70) Fe(2) C(66) C(70) 0.0(9) no . . . .
C(67) Fe(2) C(68) C(67) 0.0(15) no . . . .
C(67) Fe(2) C(68) C(69) -120(3) no . . . .
C(68) Fe(2) C(67) C(66) 120(3) no . . . .
C(68) Fe(2) C(67) C(68) 0.0(15) no . . . .
C(67) Fe(2) C(69) C(68) 36.5(11) no . . . .
C(67) Fe(2) C(69) C(70) -82.6(11) no . . . .
C(69) Fe(2) C(67) C(66) 83.4(13) no . . . .
C(69) Fe(2) C(67) C(68) -37.0(12) no . . . .
C(67) Fe(2) C(70) C(66) -34.8(10) no . . . .
C(67) Fe(2) C(70) C(69) 78.6(11) no . . . .
C(70) Fe(2) C(67) C(66) 38.8(10) no . . . .
C(70) Fe(2) C(67) C(68) -81.6(13) no . . . .
C(68) Fe(2) C(69) C(68) 0.0(9) no . . . .
C(68) Fe(2) C(69) C(70) -119.1(11) no . . . .
C(69) Fe(2) C(68) C(67) 119.5(18) no . . . .
C(69) Fe(2) C(68) C(69) 0.0(9) no . . . .
C(68) Fe(2) C(70) C(66) -76.7(10) no . . . .
C(68) Fe(2) C(70) C(69) 36.7(9) no . . . .
C(70) Fe(2) C(68) C(67) 81.4(12) no . . . .
C(70) Fe(2) C(68) C(69) -38.2(9) no . . . .
C(69) Fe(2) C(70) C(66) -113.4(13) no . . . .
C(69) Fe(2) C(70) C(69) 0.0(6) no . . . .
C(70) Fe(2) C(69) C(68) 119.1(11) no . . . .
C(70) Fe(2) C(69) C(70) 0.0(9) no . . . .
Mo(1) P(1) C(15) C(14) 41.4(5) no . . . .
Mo(1) P(1) C(16) C(17) 67.0(5) no . . . .
Mo(1) P(1) C(16) C(18) -52.1(6) no . . . .
Mo(1) P(1) C(16) C(19) -168.9(3) no . . . .
Mo(1) P(1) C(20) C(21) -98.5(5) no . . . .
Mo(1) P(1) C(20) C(22) 18.2(5) no . . . .
Mo(1) P(1) C(20) C(23) 136.7(4) no . . . .
C(15) P(1) C(16) C(17) 167.7(5) no . . . .
C(15) P(1) C(16) C(18) 48.6(7) no . . . .
C(15) P(1) C(16) C(19) -68.1(5) no . . . .
C(16) P(1) C(15) C(14) -81.3(6) no . . . .
C(15) P(1) C(20) C(21) 159.9(5) no . . . .
C(15) P(1) C(20) C(22) -83.4(5) no . . . .
C(15) P(1) C(20) C(23) 35.2(6) no . . . .
C(20) P(1) C(15) C(14) 163.5(5) no . . . .
C(16) P(1) C(20) C(21) 49.2(7) no . . . .
C(16) P(1) C(20) C(22) 165.9(4) no . . . .
C(16) P(1) C(20) C(23) -75.6(6) no . . . .
C(20) P(1) C(16) C(17) -80.4(6) no . . . .
C(20) P(1) C(16) C(18) 160.5(5) no . . . .
C(20) P(1) C(16) C(19) 43.7(5) no . . . .
Mo(1) P(2) C(1) C(2) 25.5(5) no . . . .
Mo(1) P(2) C(1) C(3) -90.5(5) no . . . .
Mo(1) P(2) C(1) C(4) 144.7(4) no . . . .
Mo(1) P(2) C(5) C(6) -175.6(3) no . . . .
Mo(1) P(2) C(5) C(7) 60.8(6) no . . . .
Mo(1) P(2) C(5) C(8) -59.3(4) no . . . .
Mo(1) P(2) C(9) C(10) 41.0(4) no . . . .
C(1) P(2) C(5) C(6) 38.8(6) no . . . .
C(1) P(2) C(5) C(7) -84.8(6) no . . . .
C(1) P(2) C(5) C(8) 155.1(4) no . . . .
C(5) P(2) C(1) C(2) 170.1(4) no . . . .
C(5) P(2) C(1) C(3) 54.1(5) no . . . .
C(5) P(2) C(1) C(4) -70.7(6) no . . . .
C(1) P(2) C(9) C(10) 164.5(4) no . . . .
C(9) P(2) C(1) C(2) -77.0(5) no . . . .
C(9) P(2) C(1) C(3) 166.9(4) no . . . .
C(9) P(2) C(1) C(4) 42.1(6) no . . . .
C(5) P(2) C(9) C(10) -80.3(5) no . . . .
C(9) P(2) C(5) C(6) -73.3(6) no . . . .
C(9) P(2) C(5) C(7) 163.1(5) no . . . .
C(9) P(2) C(5) C(8) 43.0(5) no . . . .
Mo(2) P(3) C(50) C(49) 40.3(5) no . . . .
Mo(2) P(3) C(51) C(52) -54.7(6) no . . . .
Mo(2) P(3) C(51) C(53) -173.5(3) no . . . .
Mo(2) P(3) C(51) C(54) 64.1(5) no . . . .
Mo(2) P(3) C(55) C(56) 20.7(7) no . . . .
Mo(2) P(3) C(55) C(57) 142.5(4) no . . . .
Mo(2) P(3) C(55) C(58) -94.8(5) no . . . .
C(50) P(3) C(51) C(52) 47.4(6) no . . . .
C(50) P(3) C(51) C(53) -71.4(5) no . . . .
C(50) P(3) C(51) C(54) 166.2(5) no . . . .
C(51) P(3) C(50) C(49) -81.6(6) no . . . .
C(50) P(3) C(55) C(56) -81.4(6) no . . . .
C(50) P(3) C(55) C(57) 40.4(7) no . . . .
C(50) P(3) C(55) C(58) 163.2(4) no . . . .
C(55) P(3) C(50) C(49) 163.1(5) no . . . .
C(51) P(3) C(55) C(56) 167.4(5) no . . . .
C(51) P(3) C(55) C(57) -70.8(7) no . . . .
C(51) P(3) C(55) C(58) 52.0(5) no . . . .
C(55) P(3) C(51) C(52) 158.3(5) no . . . .
C(55) P(3) C(51) C(53) 39.4(6) no . . . .
C(55) P(3) C(51) C(54) -83.0(6) no . . . .
Mo(2) P(4) C(36) C(37) 138.4(5) no . . . .
Mo(2) P(4) C(36) C(38) -99.4(5) no . . . .
Mo(2) P(4) C(36) C(39) 17.8(6) no . . . .
Mo(2) P(4) C(40) C(41) -172.5(3) no . . . .
Mo(2) P(4) C(40) C(42) -53.0(4) no . . . .
Mo(2) P(4) C(40) C(43) 65.9(5) no . . . .
Mo(2) P(4) C(44) C(45) 41.9(5) no . . . .
C(36) P(4) C(40) C(41) 39.5(5) no . . . .
C(36) P(4) C(40) C(42) 159.0(4) no . . . .
C(36) P(4) C(40) C(43) -82.1(5) no . . . .
C(40) P(4) C(36) C(37) -74.2(7) no . . . .
C(40) P(4) C(36) C(38) 48.0(5) no . . . .
C(40) P(4) C(36) C(39) 165.2(4) no . . . .
C(36) P(4) C(44) C(45) 166.0(5) no . . . .
C(44) P(4) C(36) C(37) 35.9(7) no . . . .
C(44) P(4) C(36) C(38) 158.1(5) no . . . .
C(44) P(4) C(36) C(39) -84.7(5) no . . . .
C(40) P(4) C(44) C(45) -80.5(6) no . . . .
C(44) P(4) C(40) C(41) -70.4(5) no . . . .
C(44) P(4) C(40) C(42) 49.1(5) no . . . .
C(44) P(4) C(40) C(43) 168.1(5) no . . . .
Mo(1) N(1) C(10) C(9) 4.5(8) no . . . .
Mo(1) N(1) C(10) C(11) -176.0(4) no . . . .
Mo(1) N(1) C(14) C(13) 175.5(4) no . . . .
Mo(1) N(1) C(14) C(15) -2.1(8) no . . . .
C(10) N(1) C(14) C(13) -1.0(10) no . . . .
C(10) N(1) C(14) C(15) -178.6(6) no . . . .
C(14) N(1) C(10) C(9) -179.0(6) no . . . .
C(14) N(1) C(10) C(11) 0.5(10) no . . . .
Mo(2) N(2) C(45) C(44) 1.6(10) no . . . .
Mo(2) N(2) C(45) C(46) -177.0(5) no . . . .
Mo(2) N(2) C(49) C(48) 176.0(5) no . . . .
Mo(2) N(2) C(49) C(50) -0.8(10) no . . . .
C(45) N(2) C(49) C(48) -3.3(12) no . . . .
C(45) N(2) C(49) C(50) 179.9(7) no . . . .
C(49) N(2) C(45) C(44) -179.1(7) no . . . .
C(49) N(2) C(45) C(46) 2.3(12) no . . . .
P(2) C(9) C(10) N(1) -36.2(8) no . . . .
P(2) C(9) C(10) C(11) 144.3(5) no . . . .
N(1) C(10) C(11) C(12) -0.0(11) no . . . .
C(9) C(10) C(11) C(12) 179.5(6) no . . . .
C(10) C(11) C(12) C(13) 0.0(11) no . . . .
C(10) C(11) C(12) C(24) 178.6(6) no . . . .
C(11) C(12) C(13) C(14) -0.5(11) no . . . .
C(11) C(12) C(24) C(25) 86.1(9) no . . . .
C(13) C(12) C(24) C(25) -95.4(9) no . . . .
C(24) C(12) C(13) C(14) -179.1(7) no . . . .
C(12) C(13) C(14) N(1) 1.0(11) no . . . .
C(12) C(13) C(14) C(15) 178.6(6) no . . . .
N(1) C(14) C(15) P(1) -32.8(9) no . . . .
C(13) C(14) C(15) P(1) 149.5(7) no . . . .
C(12) C(24) C(25) C(26) -177.6(7) no . . . .
C(24) C(25) C(26) Fe(1) -53.5(11) no . . . .
C(24) C(25) C(26) C(27) 36.5(12) no . . . .
C(24) C(25) C(26) C(30) -146.1(8) no . . . .
Fe(1) C(26) C(27) Fe(1) 0.00(4) no . . . .
Fe(1) C(26) C(27) C(28) -59.4(6) no . . . .
Fe(1) C(26) C(30) Fe(1) 0.00(4) no . . . .
Fe(1) C(26) C(30) C(29) 58.4(5) no . . . .
C(25) C(26) C(27) Fe(1) -122.6(9) no . . . .
C(25) C(26) C(27) C(28) 178.0(8) no . . . .
C(25) C(26) C(30) Fe(1) 123.5(9) no . . . .
C(25) C(26) C(30) C(29) -178.2(8) no . . . .
C(27) C(26) C(30) Fe(1) -58.8(6) no . . . .
C(27) C(26) C(30) C(29) -0.4(10) no . . . .
C(30) C(26) C(27) Fe(1) 59.6(7) no . . . .
C(30) C(26) C(27) C(28) 0.2(10) no . . . .
Fe(1) C(27) C(28) Fe(1) 0.00(4) no . . . .
Fe(1) C(27) C(28) C(29) -59.4(6) no . . . .
C(26) C(27) C(28) Fe(1) 59.5(7) no . . . .
C(26) C(27) C(28) C(29) 0.1(10) no . . . .
Fe(1) C(28) C(29) Fe(1) 0.00(4) no . . . .
Fe(1) C(28) C(29) C(30) -60.2(6) no . . . .
C(27) C(28) C(29) Fe(1) 59.8(7) no . . . .
C(27) C(28) C(29) C(30) -0.3(11) no . . . .
Fe(1) C(29) C(30) Fe(1) 0.00(5) no . . . .
Fe(1) C(29) C(30) C(26) -59.0(6) no . . . .
C(28) C(29) C(30) Fe(1) 59.5(7) no . . . .
C(28) C(29) C(30) C(26) 0.5(11) no . . . .
Fe(1) C(31) C(32) Fe(1) 0.00(4) no . . . .
Fe(1) C(31) C(32) C(33) 58.9(6) no . . . .
Fe(1) C(31) C(35) Fe(1) 0.00(4) no . . . .
Fe(1) C(31) C(35) C(34) -58.5(6) no . . . .
C(32) C(31) C(35) Fe(1) 58.9(8) no . . . .
C(32) C(31) C(35) C(34) 0.5(11) no . . . .
C(35) C(31) C(32) Fe(1) -59.8(8) no . . . .
C(35) C(31) C(32) C(33) -0.8(11) no . . . .
Fe(1) C(32) C(33) Fe(1) 0.00(5) no . . . .
Fe(1) C(32) C(33) C(34) 60.0(6) no . . . .
C(31) C(32) C(33) Fe(1) -59.2(8) no . . . .
C(31) C(32) C(33) C(34) 0.9(12) no . . . .
Fe(1) C(33) C(34) Fe(1) 0.00(3) no . . . .
Fe(1) C(33) C(34) C(35) 59.3(7) no . . . .
C(32) C(33) C(34) Fe(1) -59.8(8) no . . . .
C(32) C(33) C(34) C(35) -0.6(12) no . . . .
Fe(1) C(34) C(35) Fe(1) 0.00(4) no . . . .
Fe(1) C(34) C(35) C(31) 58.6(6) no . . . .
C(33) C(34) C(35) Fe(1) -58.6(8) no . . . .
C(33) C(34) C(35) C(31) 0.0(12) no . . . .
P(4) C(44) C(45) N(2) -35.2(10) no . . . .
P(4) C(44) C(45) C(46) 143.4(6) no . . . .
N(2) C(45) C(46) C(47) 0.4(13) no . . . .
C(44) C(45) C(46) C(47) -178.2(7) no . . . .
C(45) C(46) C(47) C(48) -2.1(14) no . . . .
C(45) C(46) C(47) C(59) 176.3(8) no . . . .
C(46) C(47) C(48) C(49) 1.1(14) no . . . .
C(46) C(47) C(59) C(60) -115.7(9) no . . . .
C(48) C(47) C(59) C(60) 62.7(11) no . . . .
C(59) C(47) C(48) C(49) -177.4(8) no . . . .
C(47) C(48) C(49) N(2) 1.6(14) no . . . .
C(47) C(48) C(49) C(50) 178.3(8) no . . . .
N(2) C(49) C(50) P(3) -32.4(10) no . . . .
C(48) C(49) C(50) P(3) 150.9(8) no . . . .
C(47) C(59) C(60) C(61) 61.4(9) no . . . .
C(59) C(60) C(61) Fe(2) 176.9(5) no . . . .
C(59) C(60) C(61) C(62) -92.2(10) no . . . .
C(59) C(60) C(61) C(65) 86.8(10) no . . . .
Fe(2) C(61) C(62) Fe(2) 0.00(5) no . . . .
Fe(2) C(61) C(62) C(63) -58.5(6) no . . . .
Fe(2) C(61) C(65) Fe(2) 0.00(4) no . . . .
Fe(2) C(61) C(65) C(64) 60.9(7) no . . . .
C(60) C(61) C(62) Fe(2) -121.6(10) no . . . .
C(60) C(61) C(62) C(63) 179.9(8) no . . . .
C(60) C(61) C(65) Fe(2) 120.4(10) no . . . .
C(60) C(61) C(65) C(64) -178.7(9) no . . . .
C(62) C(61) C(65) Fe(2) -60.4(8) no . . . .
C(62) C(61) C(65) C(64) 0.4(12) no . . . .
C(65) C(61) C(62) Fe(2) 59.2(8) no . . . .
C(65) C(61) C(62) C(63) 0.7(12) no . . . .
Fe(2) C(62) C(63) Fe(2) 0.00(4) no . . . .
Fe(2) C(62) C(63) C(64) -59.7(7) no . . . .
C(61) C(62) C(63) Fe(2) 58.1(8) no . . . .
C(61) C(62) C(63) C(64) -1.6(13) no . . . .
Fe(2) C(63) C(64) Fe(2) 0.00(5) no . . . .
Fe(2) C(63) C(64) C(65) -58.2(9) no . . . .
C(62) C(63) C(64) Fe(2) 60.2(9) no . . . .
C(62) C(63) C(64) C(65) 1.9(16) no . . . .
Fe(2) C(64) C(65) Fe(2) 0.00(5) no . . . .
Fe(2) C(64) C(65) C(61) -61.1(7) no . . . .
C(63) C(64) C(65) Fe(2) 59.7(12) no . . . .
C(63) C(64) C(65) C(61) -1.5(16) no . . . .
Fe(2) C(66) C(67) Fe(2) 0.00(5) no . . . .
Fe(2) C(66) C(67) C(68) 59.0(14) no . . . .
Fe(2) C(66) C(70) Fe(2) 0.00(5) no . . . .
Fe(2) C(66) C(70) C(69) -62.7(13) no . . . .
C(67) C(66) C(70) Fe(2) 62.8(18) no . . . .
C(67) C(66) C(70) C(69) 0(3) no . . . .
C(70) C(66) C(67) Fe(2) -61.1(17) no . . . .
C(70) C(66) C(67) C(68) -2(3) no . . . .
Fe(2) C(67) C(68) Fe(2) 0.00(5) no . . . .
Fe(2) C(67) C(68) C(69) 61.7(18) no . . . .
C(66) C(67) C(68) Fe(2) -58.4(19) no . . . .
C(66) C(67) C(68) C(69) 3(4) no . . . .
Fe(2) C(68) C(69) Fe(2) 0.00(4) no . . . .
Fe(2) C(68) C(69) C(70) 58.3(10) no . . . .
C(67) C(68) C(69) Fe(2) -61(2) no . . . .
C(67) C(68) C(69) C(70) -3(3) no . . . .
Fe(2) C(69) C(70) Fe(2) 0.00(4) no . . . .
Fe(2) C(69) C(70) C(66) 60.5(13) no . . . .
C(68) C(69) C(70) Fe(2) -58.7(17) no . . . .
C(68) C(69) C(70) C(66) 2(3) no . . . .
C(73) C(74) C(75) C(76) -176.3(15) no . . . .
C(74) C(75) C(76) C(77) -164.3(14) no . . . .
C(75) C(76) C(77) C(78) -165.9(14) 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
Cl(1) C(2) 3.148(12) no . .
Cl(1) C(9) 3.450(7) no . .
Cl(1) C(17) 3.439(11) no . .
Cl(1) C(18) 3.471(11) no . .
Cl(3) C(7) 3.386(11) no . .
Cl(3) C(8) 3.456(9) no . .
Cl(3) C(14) 3.484(8) no . .
Cl(3) C(15) 3.293(9) no . .
Cl(3) C(22) 3.210(9) no . .
Cl(4) C(39) 3.208(9) no . .
Cl(4) C(44) 3.392(8) no . .
Cl(4) C(52) 3.477(9) no . .
Cl(4) C(54) 3.411(9) no . .
Cl(6) C(42) 3.433(8) no . .
Cl(6) C(43) 3.470(9) no . .
Cl(6) C(49) 3.533(7) no . .
Cl(6) C(50) 3.357(8) no . .
Cl(6) C(56) 3.216(9) no . .
N(1) C(8) 3.499(11) no . .
N(1) C(12) 2.816(8) no . .
N(1) C(18) 3.430(11) no . .
N(2) C(42) 3.470(12) no . .
N(2) C(47) 2.811(9) no . .
N(2) C(52) 3.455(12) no . .
C(1) C(6) 3.340(11) no . .
C(2) C(9) 3.515(11) no . .
C(3) C(5) 3.380(12) no . .
C(3) C(6) 3.561(11) no . .
C(3) C(7) 3.408(14) no . .
C(4) C(6) 3.266(12) no . .
C(4) C(9) 3.201(14) no . .
C(6) C(9) 3.585(12) no . .
C(8) C(9) 3.120(11) no . .
C(8) C(10) 3.121(12) no . .
C(10) C(13) 2.716(13) no . .
C(11) C(14) 2.733(11) no . .
C(11) C(25) 3.333(11) no . .
C(13) C(25) 3.425(10) no . .
C(14) C(16) 3.593(10) no . .
C(14) C(18) 3.121(11) no . .
C(15) C(18) 3.123(12) no . .
C(15) C(19) 3.438(12) no . .
C(15) C(22) 3.586(10) no . .
C(15) C(23) 3.133(11) no . .
C(16) C(21) 3.339(11) no . .
C(17) C(21) 3.365(13) no . .
C(19) C(20) 3.358(13) no . .
C(19) C(21) 3.536(13) no . .
C(19) C(23) 3.326(13) no . .
C(24) C(27) 3.075(9) no . .
C(36) C(41) 3.325(15) no . .
C(37) C(41) 3.305(17) no . .
C(37) C(44) 3.120(12) no . .
C(38) C(40) 3.321(13) no . .
C(38) C(41) 3.442(13) no . .
C(38) C(43) 3.333(16) no . .
C(39) C(44) 3.581(11) no . .
C(40) C(45) 3.559(11) no . .
C(41) C(44) 3.494(13) no . .
C(42) C(44) 3.171(14) no . .
C(42) C(45) 3.134(13) no . .
C(42) C(63) 3.468(15) no . .
C(45) C(48) 2.735(11) no . .
C(46) C(49) 2.739(11) no . .
C(46) C(60) 3.597(12) no . .
C(47) C(61) 3.080(15) no . .
C(47) C(62) 3.431(16) no . .
C(48) C(60) 3.135(12) no . .
C(49) C(52) 3.141(14) no . .
C(50) C(52) 3.126(14) no . .
C(50) C(53) 3.534(14) no . .
C(50) C(56) 3.584(9) no . .
C(50) C(57) 3.152(11) no . .
C(51) C(58) 3.325(11) no . .
C(53) C(55) 3.379(13) no . .
C(53) C(57) 3.306(16) no . .
C(53) C(58) 3.529(11) no . .
C(54) C(58) 3.337(14) no . .
C(59) C(62) 3.474(14) no . .
C(59) C(65) 3.473(16) no . .
Cl(1) C(72) 3.547(11) no . 2_656
Cl(2) C(72) 3.526(13) no . 2_656
Cl(3) C(60) 3.522(9) no . 1_545
C(33) C(37) 3.586(14) no . 2_667
C(37) C(33) 3.586(14) no . 2_667
C(60) Cl(3) 3.522(9) no . 1_565
C(70) C(70) 3.46(4) no . 2_577
C(72) Cl(1) 3.547(11) no . 2_656
C(72) Cl(2) 3.526(13) no . 2_656
Mo(1) H(2) 3.4126 no . .
Mo(1) H(14) 3.5869 no . .
Mo(1) H(17) 3.5340 no . .
Mo(1) H(20) 3.4941 no . .
Mo(1) H(24) 3.4486 no . .
Mo(1) H(30) 3.5884 no . .
Mo(1) H(37) 3.3585 no . .
Mo(2) H(63) 3.4253 no . .
Mo(2) H(75) 3.4923 no . .
Mo(2) H(79) 3.4910 no . .
Mo(2) H(81) 3.4941 no . .
Mo(2) H(90) 3.3836 no . .
Fe(1) H(43) 3.2919 no . .
Fe(1) H(46) 3.4004 no . .
Fe(2) H(100) 3.2699 no . .
Fe(2) H(101) 3.3086 no . .
Cl(1) H(2) 2.7893 no . .
Cl(1) H(3) 2.6618 no . .
Cl(1) H(20) 3.0034 no . .
Cl(1) H(25) 2.5990 no . .
Cl(1) H(30) 2.6373 no . .
Cl(2) H(2) 3.1663 no . .
Cl(2) H(6) 3.4338 no . .
Cl(2) H(37) 2.8841 no . .
Cl(3) H(14) 2.5347 no . .
Cl(3) H(17) 2.6128 no . .
Cl(3) H(24) 2.7899 no . .
Cl(3) H(37) 3.0592 no . .
Cl(3) H(38) 2.5541 no . .
Cl(4) H(63) 2.9880 no . .
Cl(4) H(64) 2.6012 no . .
Cl(4) H(75) 2.9170 no . .
Cl(4) H(81) 2.6259 no . .
Cl(4) H(86) 2.5647 no . .
Cl(5) H(63) 3.0504 no . .
Cl(5) H(90) 2.9960 no . .
Cl(6) H(70) 2.5894 no . .
Cl(6) H(72) 2.6376 no . .
Cl(6) H(79) 2.8796 no . .
Cl(6) H(90) 2.9199 no . .
Cl(6) H(91) 2.6962 no . .
P(1) H(25) 2.9683 no . .
P(1) H(26) 2.9550 no . .
P(1) H(29) 2.8927 no . .
P(1) H(30) 2.9241 no . .
P(1) H(32) 3.0317 no . .
P(1) H(33) 2.9736 no . .
P(1) H(34) 2.9414 no . .
P(1) H(35) 2.8737 no . .
P(1) H(37) 2.9094 no . .
P(1) H(38) 2.9306 no . .
P(1) H(41) 2.9376 no . .
P(1) H(42) 3.0177 no . .
P(2) H(2) 2.8998 no . .
P(2) H(3) 2.9311 no . .
P(2) H(5) 2.9408 no . .
P(2) H(6) 2.9118 no . .
P(2) H(7) 3.0009 no . .
P(2) H(8) 2.9977 no . .
P(2) H(11) 3.0284 no . .
P(2) H(12) 3.0477 no . .
P(2) H(14) 2.8755 no . .
P(2) H(15) 2.9848 no . .
P(2) H(16) 2.9666 no . .
P(2) H(17) 2.8621 no . .
P(3) H(80) 2.9675 no . .
P(3) H(81) 2.8363 no . .
P(3) H(84) 3.0150 no . .
P(3) H(85) 3.0595 no . .
P(3) H(86) 2.9663 no . .
P(3) H(87) 2.9743 no . .
P(3) H(90) 2.9114 no . .
P(3) H(91) 3.0344 no . .
P(3) H(92) 3.0539 no . .
P(3) H(93) 2.9726 no . .
P(3) H(95) 2.9645 no . .
P(3) H(96) 2.8555 no . .
P(4) H(56) 3.0007 no . .
P(4) H(57) 3.0227 no . .
P(4) H(59) 3.0143 no . .
P(4) H(60) 2.8987 no . .
P(4) H(63) 2.8901 no . .
P(4) H(64) 2.9385 no . .
P(4) H(65) 3.0347 no . .
P(4) H(66) 3.0100 no . .
P(4) H(69) 2.9263 no . .
P(4) H(70) 2.9474 no . .
P(4) H(72) 2.9083 no . .
P(4) H(73) 2.9622 no . .
N(1) H(16) 3.3669 no . .
N(1) H(17) 2.9139 no . .
N(1) H(19) 3.1415 no . .
N(1) H(20) 2.7851 no . .
N(1) H(21) 3.2363 no . .
N(1) H(22) 3.2123 no . .
N(1) H(23) 3.1613 no . .
N(1) H(24) 2.8269 no . .
N(1) H(29) 3.1359 no . .
N(1) H(30) 2.9733 no . .
N(2) H(69) 3.2128 no . .
N(2) H(70) 2.9921 no . .
N(2) H(74) 3.1619 no . .
N(2) H(75) 2.8176 no . .
N(2) H(76) 3.2148 no . .
N(2) H(77) 3.2295 no . .
N(2) H(78) 3.1744 no . .
N(2) H(79) 2.8157 no . .
N(2) H(80) 3.2811 no . .
N(2) H(81) 2.8961 no . .
C(1) H(11) 2.9255 no . .
C(1) H(12) 3.4842 no . .
C(1) H(15) 3.4093 no . .
C(1) H(19) 3.3674 no . .
C(1) H(20) 3.1352 no . .
C(2) H(4) 2.6600 no . .
C(2) H(5) 3.2945 no . .
C(2) H(6) 2.6653 no . .
C(2) H(7) 2.6583 no . .
C(2) H(8) 3.3020 no . .
C(2) H(9) 2.6565 no . .
C(2) H(20) 3.2887 no . .
C(3) H(1) 2.6565 no . .
C(3) H(2) 2.6230 no . .
C(3) H(3) 3.3127 no . .
C(3) H(7) 3.3811 no . .
C(3) H(8) 2.7427 no . .
C(3) H(9) 2.7394 no . .
C(3) H(11) 2.8903 no . .
C(3) H(15) 2.7234 no . .
C(4) H(1) 2.6510 no . .
C(4) H(2) 3.3079 no . .
C(4) H(3) 2.6491 no . .
C(4) H(4) 2.7518 no . .
C(4) H(5) 2.7272 no . .
C(4) H(6) 3.3823 no . .
C(4) H(11) 2.7956 no . .
C(4) H(12) 3.0788 no . .
C(4) H(19) 3.1948 no . .
C(4) H(20) 3.2805 no . .
C(5) H(5) 2.9222 no . .
C(5) H(6) 3.5519 no . .
C(5) H(8) 3.2228 no . .
C(5) H(19) 3.0600 no . .
C(6) H(5) 2.8752 no . .
C(6) H(8) 2.5078 no . .
C(6) H(13) 2.6894 no . .
C(6) H(14) 3.3453 no . .
C(6) H(15) 2.6940 no . .
C(6) H(16) 2.6299 no . .
C(6) H(17) 3.2881 no . .
C(6) H(18) 2.6219 no . .
C(6) H(19) 3.2965 no . .
C(7) H(5) 2.8624 no . .
C(7) H(6) 3.2762 no . .
C(7) H(10) 2.6565 no . .
C(7) H(11) 2.7094 no . .
C(7) H(12) 3.3517 no . .
C(7) H(16) 3.3772 no . .
C(7) H(17) 2.7247 no . .
C(7) H(18) 2.6808 no . .
C(8) H(10) 2.6183 no . .
C(8) H(11) 3.2970 no . .
C(8) H(12) 2.6103 no . .
C(8) H(13) 2.6737 no . .
C(8) H(14) 2.7557 no . .
C(8) H(15) 3.3669 no . .
C(8) H(19) 3.0525 no . .
C(9) H(3) 3.1084 no . .
C(9) H(7) 2.7524 no . .
C(9) H(8) 3.3765 no . .
C(9) H(12) 3.2223 no . .
C(9) H(16) 2.7120 no . .
C(9) H(17) 3.2321 no . .
C(9) H(21) 2.6601 no . .
C(10) H(16) 2.6546 no . .
C(10) H(17) 2.8948 no . .
C(10) H(30) 3.5957 no . .
C(11) H(16) 2.8865 no . .
C(11) H(17) 3.5025 no . .
C(11) H(19) 2.3974 no . .
C(11) H(20) 2.8124 no . .
C(11) H(22) 3.2244 no . .
C(11) H(43) 3.2575 no . .
C(11) H(44) 2.6007 no . .
C(11) H(45) 3.1232 no . .
C(12) H(45) 2.7084 no . .
C(12) H(46) 2.7247 no . .
C(13) H(21) 3.2262 no . .
C(13) H(23) 2.4436 no . .
C(13) H(24) 2.7958 no . .
C(13) H(29) 2.8667 no . .
C(13) H(43) 2.6116 no . .
C(13) H(44) 3.2401 no . .
C(13) H(46) 3.2542 no . .
C(14) H(17) 3.5229 no . .
C(14) H(29) 2.5081 no . .
C(14) H(30) 3.0542 no . .
C(15) H(22) 2.6368 no . .
C(15) H(29) 2.6263 no . .
C(15) H(30) 3.3618 no . .
C(15) H(33) 2.9890 no . .
C(15) H(38) 3.2182 no . .
C(15) H(41) 2.6593 no . .
C(15) H(42) 3.2913 no . .
C(16) H(23) 2.9758 no . .
C(16) H(34) 2.9151 no . .
C(16) H(35) 3.4679 no . .
C(16) H(42) 3.3386 no . .
C(17) H(28) 2.6571 no . .
C(17) H(29) 3.3059 no . .
C(17) H(30) 2.6544 no . .
C(17) H(31) 2.7216 no . .
C(17) H(32) 2.7380 no . .
C(17) H(33) 3.3466 no . .
C(17) H(34) 2.8652 no . .
C(17) H(35) 3.1850 no . .
C(18) H(23) 3.0653 no . .
C(18) H(25) 2.6615 no . .
C(18) H(26) 3.3025 no . .
C(18) H(27) 2.6586 no . .
C(18) H(31) 2.6620 no . .
C(18) H(32) 3.3237 no . .
C(18) H(33) 2.6456 no . .
C(19) H(23) 3.0721 no . .
C(19) H(25) 3.3704 no . .
C(19) H(26) 2.7202 no . .
C(19) H(27) 2.6804 no . .
C(19) H(28) 2.6337 no . .
C(19) H(29) 2.6542 no . .
C(19) H(30) 3.3313 no . .
C(19) H(34) 2.8609 no . .
C(19) H(42) 2.6067 no . .
C(20) H(23) 3.3381 no . .
C(20) H(24) 3.0899 no . .
C(20) H(26) 3.3390 no . .
C(20) H(32) 2.9489 no . .
C(20) H(33) 3.4729 no . .
C(21) H(26) 2.6403 no . .
C(21) H(32) 2.8858 no . .
C(21) H(37) 2.6276 no . .
C(21) H(38) 3.2939 no . .
C(21) H(39) 2.6361 no . .
C(21) H(40) 2.7062 no . .
C(21) H(41) 3.3079 no . .
C(21) H(42) 2.7023 no . .
C(22) H(24) 3.3496 no . .
C(22) H(34) 3.2965 no . .
C(22) H(35) 2.6533 no . .
C(22) H(36) 2.6023 no . .
C(22) H(40) 2.6333 no . .
C(22) H(41) 2.6387 no . .
C(22) H(42) 3.3179 no . .
C(23) H(23) 3.1318 no . .
C(23) H(24) 3.1333 no . .
C(23) H(32) 2.8406 no . .
C(23) H(33) 3.1345 no . .
C(23) H(34) 2.6786 no . .
C(23) H(35) 3.3309 no . .
C(23) H(36) 2.6746 no . .
C(23) H(37) 3.3094 no . .
C(23) H(38) 2.6577 no . .
C(23) H(39) 2.6360 no . .
C(24) H(21) 2.6734 no . .
C(24) H(22) 2.6899 no . .
C(24) H(47) 2.9305 no . .
C(24) H(51) 3.3592 no . .
C(24) H(52) 3.4169 no . .
C(25) H(21) 3.3416 no . .
C(25) H(22) 3.4903 no . .
C(25) H(47) 2.8774 no . .
C(25) H(50) 2.8853 no . .
C(25) H(51) 3.4712 no . .
C(26) H(43) 2.7481 no . .
C(26) H(44) 2.7082 no . .
C(26) H(48) 3.2131 no . .
C(26) H(49) 3.1802 no . .
C(26) H(51) 3.4565 no . .
C(27) H(43) 3.2125 no . .
C(27) H(44) 2.8023 no . .
C(27) H(45) 2.9800 no . .
C(27) H(46) 3.3228 no . .
C(27) H(49) 3.1809 no . .
C(27) H(50) 3.2050 no . .
C(27) H(52) 3.4432 no . .
C(28) H(50) 3.2156 no . .
C(28) H(53) 3.4058 no . .
C(29) H(47) 3.1852 no . .
C(29) H(54) 3.4374 no . .
C(30) H(45) 3.0016 no . .
C(30) H(46) 2.6607 no . .
C(30) H(47) 3.1976 no . .
C(30) H(48) 3.2158 no . .
C(30) H(55) 3.5154 no . .
C(31) H(43) 2.9150 no . .
C(31) H(46) 3.5581 no . .
C(31) H(53) 3.2022 no . .
C(31) H(54) 3.1929 no . .
C(32) H(43) 2.9430 no . .
C(32) H(47) 3.4541 no . .
C(32) H(54) 3.1873 no . .
C(32) H(55) 3.2070 no . .
C(33) H(48) 3.4116 no . .
C(33) H(51) 3.2020 no . .
C(33) H(55) 3.2187 no . .
C(34) H(49) 3.4152 no . .
C(34) H(51) 3.1947 no . .
C(34) H(52) 3.1900 no . .
C(35) H(50) 3.4968 no . .
C(35) H(52) 3.1997 no . .
C(35) H(53) 3.2270 no . .
C(36) H(65) 2.9131 no . .
C(36) H(66) 3.4489 no . .
C(36) H(73) 3.3355 no . .
C(36) H(74) 3.3200 no . .
C(36) H(75) 3.1016 no . .
C(37) H(59) 2.6910 no . .
C(37) H(60) 3.3246 no . .
C(37) H(61) 2.6871 no . .
C(37) H(62) 2.6672 no . .
C(37) H(63) 3.3114 no . .
C(37) H(64) 2.6574 no . .
C(37) H(65) 2.8388 no . .
C(37) H(66) 3.0995 no . .
C(37) H(74) 3.1044 no . .
C(37) H(75) 3.1618 no . .
C(38) H(56) 3.3298 no . .
C(38) H(57) 2.7048 no . .
C(38) H(58) 2.6598 no . .
C(38) H(62) 2.6508 no . .
C(38) H(63) 2.6552 no . .
C(38) H(64) 3.3147 no . .
C(38) H(65) 2.7594 no . .
C(38) H(73) 2.6093 no . .
C(39) H(56) 2.6534 no . .
C(39) H(57) 3.3225 no . .
C(39) H(58) 2.6435 no . .
C(39) H(59) 3.3240 no . .
C(39) H(60) 2.6635 no . .
C(39) H(61) 2.6174 no . .
C(39) H(75) 3.3735 no . .
C(40) H(57) 3.2939 no . .
C(40) H(59) 2.9270 no . .
C(40) H(60) 3.4344 no . .
C(40) H(74) 2.9942 no . .
C(41) H(57) 2.5770 no . .
C(41) H(59) 2.7724 no . .
C(41) H(68) 2.6265 no . .
C(41) H(69) 2.6503 no . .
C(41) H(70) 3.3247 no . .
C(41) H(71) 2.6868 no . .
C(41) H(72) 3.3422 no . .
C(41) H(73) 2.6675 no . .
C(41) H(74) 3.1659 no . .
C(42) H(65) 3.3209 no . .
C(42) H(66) 2.6548 no . .
C(42) H(67) 2.6322 no . .
C(42) H(71) 2.6670 no . .
C(42) H(72) 2.7200 no . .
C(42) H(73) 3.3331 no . .
C(42) H(74) 3.1182 no . .
C(42) H(102) 3.5766 no . .
C(42) H(103) 3.3047 no . .
C(43) H(59) 2.8728 no . .
C(43) H(60) 3.1193 no . .
C(43) H(65) 2.6933 no . .
C(43) H(66) 3.3370 no . .
C(43) H(67) 2.6741 no . .
C(43) H(68) 2.6919 no . .
C(43) H(69) 3.3320 no . .
C(43) H(70) 2.6992 no . .
C(44) H(56) 2.6900 no . .
C(44) H(57) 3.2555 no . .
C(44) H(64) 3.2128 no . .
C(44) H(66) 3.0846 no . .
C(44) H(69) 2.6922 no . .
C(44) H(70) 3.3884 no . .
C(44) H(76) 2.6472 no . .
C(45) H(69) 2.5570 no . .
C(45) H(70) 3.0397 no . .
C(45) H(81) 3.5293 no . .
C(46) H(69) 2.7976 no . .
C(46) H(74) 2.4171 no . .
C(46) H(75) 2.8357 no . .
C(46) H(77) 3.2102 no . .
C(46) H(98) 2.5201 no . .
C(46) H(99) 3.1306 no . .
C(47) H(100) 3.3637 no . .
C(47) H(101) 2.7101 no . .
C(47) H(102) 3.3713 no . .
C(48) H(76) 3.2102 no . .
C(48) H(78) 2.4540 no . .
C(48) H(79) 2.7757 no . .
C(48) H(80) 3.0047 no . .
C(48) H(98) 3.2607 no . .
C(48) H(99) 2.7223 no . .
C(48) H(101) 2.8542 no . .
C(48) H(102) 3.3233 no . .
C(49) H(70) 3.5883 no . .
C(49) H(80) 2.6376 no . .
C(49) H(81) 2.9664 no . .
C(50) H(77) 2.6658 no . .
C(50) H(80) 2.7220 no . .
C(50) H(81) 3.2649 no . .
C(50) H(85) 3.1656 no . .
C(50) H(91) 3.2627 no . .
C(50) H(92) 2.7798 no . .
C(50) H(93) 3.2653 no . .
C(51) H(78) 3.0327 no . .
C(51) H(93) 3.2305 no . .
C(51) H(95) 2.9321 no . .
C(51) H(96) 3.4712 no . .
C(52) H(78) 3.0943 no . .
C(52) H(83) 2.6378 no . .
C(52) H(84) 3.2886 no . .
C(52) H(85) 2.6096 no . .
C(52) H(86) 2.7079 no . .
C(52) H(87) 3.3434 no . .
C(52) H(88) 2.6658 no . .
C(53) H(78) 3.2322 no . .
C(53) H(80) 2.6449 no . .
C(53) H(81) 3.2830 no . .
C(53) H(82) 2.6166 no . .
C(53) H(86) 3.3535 no . .
C(53) H(87) 2.7236 no . .
C(53) H(88) 2.6229 no . .
C(53) H(93) 2.5473 no . .
C(53) H(95) 2.8806 no . .
C(54) H(80) 3.3638 no . .
C(54) H(81) 2.6894 no . .
C(54) H(82) 2.6297 no . .
C(54) H(83) 2.6407 no . .
C(54) H(84) 2.7159 no . .
C(54) H(85) 3.3503 no . .
C(54) H(95) 2.8471 no . .
C(54) H(96) 3.1695 no . .
C(55) H(78) 3.3491 no . .
C(55) H(79) 3.1055 no . .
C(55) H(84) 2.9455 no . .
C(55) H(85) 3.5495 no . .
C(55) H(87) 3.3981 no . .
C(56) H(79) 3.3549 no . .
C(56) H(92) 2.6791 no . .
C(56) H(93) 3.3438 no . .
C(56) H(94) 2.6706 no . .
C(56) H(95) 3.3339 no . .
C(56) H(96) 2.6779 no . .
C(56) H(97) 2.5782 no . .
C(57) H(78) 3.1425 no . .
C(57) H(79) 3.2128 no . .
C(57) H(84) 2.8016 no . .
C(57) H(85) 3.1588 no . .
C(57) H(89) 2.6923 no . .
C(57) H(90) 3.3333 no . .
C(57) H(91) 2.6837 no . .
C(57) H(95) 2.7371 no . .
C(57) H(96) 3.3725 no . .
C(57) H(97) 2.7111 no . .
C(58) H(84) 2.8636 no . .
C(58) H(87) 2.6352 no . .
C(58) H(89) 2.6207 no . .
C(58) H(90) 2.6514 no . .
C(58) H(91) 3.3297 no . .
C(58) H(92) 3.3765 no . .
C(58) H(93) 2.7639 no . .
C(58) H(94) 2.6712 no . .
C(59) H(76) 2.6885 no . .
C(59) H(77) 2.6548 no . .
C(60) H(77) 3.0087 no . .
C(60) H(102) 2.8684 no . .
C(60) H(105) 2.9240 no . .
C(60) H(107) 3.3602 no . .
C(61) H(98) 2.7475 no . .
C(61) H(99) 3.3805 no . .
C(61) H(103) 3.1783 no . .
C(61) H(104) 3.1610 no . .
C(61) H(107) 3.3817 no . .
C(62) H(68) 3.4337 no . .
C(62) H(69) 3.3225 no . .
C(62) H(70) 3.4822 no . .
C(62) H(100) 3.2677 no . .
C(62) H(101) 2.6334 no . .
C(62) H(104) 3.1152 no . .
C(62) H(105) 3.1617 no . .
C(62) H(108) 3.4576 no . .
C(63) H(68) 2.9486 no . .
C(63) H(69) 3.3225 no . .
C(63) H(105) 3.1622 no . .
C(63) H(109) 3.5401 no . .
C(64) H(102) 3.1095 no . .
C(64) H(110) 3.4169 no . .
C(65) H(98) 3.2842 no . .
C(65) H(100) 2.7436 no . .
C(65) H(101) 3.3050 no . .
C(65) H(102) 3.1642 no . .
C(65) H(103) 3.1561 no . .
C(65) H(106) 3.3364 no . .
C(66) H(105) 3.2793 no . .
C(66) H(108) 3.0112 no . .
C(66) H(109) 3.1053 no . .
C(67) H(100) 3.2941 no . .
C(67) H(105) 3.5797 no . .
C(67) H(109) 3.0849 no . .
C(67) H(110) 3.1111 no . .
C(68) H(102) 3.4973 no . .
C(68) H(106) 2.9997 no . .
C(68) H(110) 3.1141 no . .
C(69) H(103) 3.5601 no . .
C(69) H(106) 3.1042 no . .
C(69) H(107) 3.0655 no . .
C(70) H(104) 3.4788 no . .
C(70) H(107) 3.1258 no . .
C(70) H(108) 3.0979 no . .
C(73) H(120) 2.6374 no . .
C(73) H(121) 2.6698 no . .
C(74) H(122) 2.5461 no . .
C(74) H(123) 2.8282 no . .
C(75) H(115) 2.5749 no . .
C(75) H(116) 3.3112 no . .
C(75) H(117) 2.5801 no . .
C(75) H(124) 2.8706 no . .
C(75) H(125) 3.0254 no . .
C(76) H(118) 2.8821 no . .
C(76) H(119) 2.8241 no . .
C(76) H(126) 2.5746 no . .
C(76) H(127) 3.3406 no . .
C(76) H(128) 2.5541 no . .
C(77) H(120) 2.8750 no . .
C(77) H(121) 2.6698 no . .
C(78) H(122) 2.8107 no . .
C(78) H(123) 2.5423 no . .
H(1) H(4) 2.4857 no . .
H(1) H(5) 3.5227 no . .
H(1) H(6) 2.9509 no . .
H(1) H(7) 2.9305 no . .
H(1) H(8) 3.5249 no . .
H(1) H(9) 2.4742 no . .
H(2) H(4) 2.9004 no . .
H(2) H(5) 3.4975 no . .
H(2) H(6) 2.4556 no . .
H(2) H(7) 3.5360 no . .
H(2) H(9) 3.5346 no . .
H(3) H(4) 3.5487 no . .
H(3) H(6) 3.5399 no . .
H(3) H(7) 2.4741 no . .
H(3) H(8) 3.5234 no . .
H(3) H(9) 2.9271 no . .
H(3) H(20) 2.6494 no . .
H(4) H(8) 3.0278 no . .
H(4) H(9) 2.5865 no . .
H(4) H(11) 3.4697 no . .
H(4) H(15) 3.5354 no . .
H(5) H(7) 3.5985 no . .
H(5) H(8) 2.5638 no . .
H(5) H(9) 3.0012 no . .
H(5) H(10) 3.4827 no . .
H(5) H(11) 2.1310 no . .
H(5) H(12) 3.4863 no . .
H(5) H(13) 3.5147 no . .
H(5) H(14) 3.4289 no . .
H(5) H(15) 2.1248 no . .
H(6) H(11) 3.5198 no . .
H(6) H(14) 3.4174 no . .
H(6) H(15) 2.5843 no . .
H(7) H(11) 3.4058 no . .
H(7) H(12) 3.2556 no . .
H(7) H(19) 2.6712 no . .
H(7) H(20) 2.6439 no . .
H(8) H(10) 3.3511 no . .
H(8) H(11) 2.0101 no . .
H(8) H(12) 2.3051 no . .
H(8) H(19) 3.1705 no . .
H(9) H(11) 3.3843 no . .
H(10) H(13) 2.4752 no . .
H(10) H(14) 3.5384 no . .
H(10) H(15) 2.9171 no . .
H(10) H(16) 2.8943 no . .
H(10) H(17) 3.4969 no . .
H(10) H(18) 2.4246 no . .
H(11) H(13) 2.9925 no . .
H(11) H(14) 3.5789 no . .
H(11) H(15) 2.5367 no . .
H(11) H(16) 3.5140 no . .
H(11) H(18) 3.5080 no . .
H(12) H(13) 3.5560 no . .
H(12) H(15) 3.5859 no . .
H(12) H(16) 2.4246 no . .
H(12) H(17) 3.4910 no . .
H(12) H(18) 2.8798 no . .
H(12) H(19) 2.7088 no . .
H(13) H(16) 3.5518 no . .
H(13) H(17) 2.9512 no . .
H(13) H(18) 2.4606 no . .
H(14) H(17) 2.5951 no . .
H(14) H(18) 2.9956 no . .
H(15) H(18) 3.5433 no . .
H(16) H(19) 2.4197 no . .
H(16) H(21) 2.9652 no . .
H(17) H(19) 3.3952 no . .
H(19) H(21) 2.2126 no . .
H(20) H(21) 2.9160 no . .
H(21) H(43) 3.5285 no . .
H(21) H(44) 2.4592 no . .
H(21) H(45) 2.9657 no . .
H(22) H(23) 2.2475 no . .
H(22) H(24) 2.8646 no . .
H(22) H(29) 3.0318 no . .
H(22) H(43) 2.4564 no . .
H(22) H(44) 3.5088 no . .
H(22) H(46) 3.1617 no . .
H(22) H(51) 3.4667 no . .
H(23) H(29) 2.3975 no . .
H(23) H(30) 3.5367 no . .
H(23) H(32) 3.5262 no . .
H(23) H(33) 2.4038 no . .
H(23) H(41) 2.6332 no . .
H(23) H(42) 3.0552 no . .
H(24) H(29) 3.5680 no . .
H(24) H(38) 2.7535 no . .
H(24) H(41) 2.4473 no . .
H(24) H(42) 3.5108 no . .
H(25) H(28) 2.9376 no . .
H(25) H(29) 3.5366 no . .
H(25) H(30) 2.4815 no . .
H(25) H(31) 3.5923 no . .
H(25) H(34) 3.4827 no . .
H(25) H(35) 3.3846 no . .
H(26) H(28) 3.5301 no . .
H(26) H(30) 3.5281 no . .
H(26) H(31) 3.0101 no . .
H(26) H(32) 2.5764 no . .
H(26) H(33) 3.5819 no . .
H(26) H(34) 2.1081 no . .
H(26) H(35) 2.4424 no . .
H(26) H(36) 3.4684 no . .
H(27) H(28) 2.4815 no . .
H(27) H(29) 3.5345 no . .
H(27) H(30) 2.9326 no . .
H(27) H(31) 2.5162 no . .
H(27) H(32) 2.9691 no . .
H(27) H(33) 3.5474 no . .
H(27) H(34) 3.4597 no . .
H(28) H(31) 2.4507 no . .
H(28) H(32) 3.5172 no . .
H(28) H(33) 2.8931 no . .
H(29) H(31) 2.9286 no . .
H(29) H(32) 3.5327 no . .
H(29) H(33) 2.4551 no . .
H(30) H(31) 3.5447 no . .
H(30) H(33) 3.5342 no . .
H(31) H(34) 3.4917 no . .
H(31) H(42) 3.4343 no . .
H(32) H(34) 2.1259 no . .
H(32) H(35) 3.4933 no . .
H(32) H(36) 3.4882 no . .
H(32) H(40) 3.4629 no . .
H(32) H(41) 3.4287 no . .
H(32) H(42) 2.0789 no . .
H(33) H(34) 3.4529 no . .
H(33) H(41) 3.2890 no . .
H(33) H(42) 2.4066 no . .
H(34) H(37) 3.5192 no . .
H(34) H(39) 3.5059 no . .
H(34) H(40) 2.9776 no . .
H(34) H(41) 3.5392 no . .
H(34) H(42) 2.5274 no . .
H(35) H(37) 2.4625 no . .
H(35) H(38) 3.5267 no . .
H(35) H(39) 2.9379 no . .
H(35) H(40) 3.5815 no . .
H(35) H(42) 3.5786 no . .
H(36) H(37) 2.8604 no . .
H(36) H(38) 3.4878 no . .
H(36) H(39) 2.4170 no . .
H(36) H(40) 2.5273 no . .
H(36) H(41) 3.5362 no . .
H(36) H(42) 2.9704 no . .
H(37) H(40) 3.5152 no . .
H(37) H(41) 3.5152 no . .
H(38) H(40) 2.9014 no . .
H(38) H(41) 2.4632 no . .
H(38) H(42) 3.5477 no . .
H(39) H(40) 2.4343 no . .
H(39) H(41) 2.9125 no . .
H(39) H(42) 3.5149 no . .
H(43) H(45) 2.8475 no . .
H(43) H(46) 2.3392 no . .
H(43) H(47) 3.1221 no . .
H(43) H(51) 2.5547 no . .
H(43) H(52) 2.6200 no . .
H(44) H(45) 2.3551 no . .
H(44) H(46) 2.8152 no . .
H(44) H(47) 2.3874 no . .
H(44) H(52) 3.4532 no . .
H(45) H(47) 3.1797 no . .
H(45) H(50) 3.2463 no . .
H(46) H(50) 2.6521 no . .
H(46) H(51) 3.1518 no . .
H(47) H(48) 2.5141 no . .
H(47) H(52) 3.3507 no . .
H(48) H(49) 2.5279 no . .
H(48) H(53) 3.2948 no . .
H(49) H(50) 2.5003 no . .
H(49) H(54) 3.3011 no . .
H(50) H(55) 3.4305 no . .
H(51) H(52) 2.5044 no . .
H(51) H(55) 2.5294 no . .
H(52) H(53) 2.5025 no . .
H(53) H(54) 2.5302 no . .
H(54) H(55) 2.5223 no . .
H(56) H(59) 3.5758 no . .
H(56) H(61) 3.5496 no . .
H(56) H(62) 2.9343 no . .
H(56) H(63) 3.5274 no . .
H(56) H(64) 2.4699 no . .
H(56) H(65) 3.4865 no . .
H(56) H(66) 3.3340 no . .
H(56) H(74) 2.6429 no . .
H(56) H(75) 2.5109 no . .
H(57) H(59) 2.5417 no . .
H(57) H(60) 3.5698 no . .
H(57) H(61) 2.9958 no . .
H(57) H(62) 3.5482 no . .
H(57) H(64) 3.5408 no . .
H(57) H(65) 2.1008 no . .
H(57) H(66) 2.3317 no . .
H(57) H(67) 3.4152 no . .
H(57) H(74) 3.0073 no . .
H(57) H(75) 3.5172 no . .
H(58) H(59) 2.9303 no . .
H(58) H(60) 3.5363 no . .
H(58) H(61) 2.4892 no . .
H(58) H(62) 2.4699 no . .
H(58) H(63) 3.5200 no . .
H(58) H(64) 2.9162 no . .
H(58) H(65) 3.4115 no . .
H(59) H(62) 3.5271 no . .
H(59) H(63) 3.5479 no . .
H(59) H(65) 1.9968 no . .
H(59) H(66) 3.3662 no . .
H(59) H(67) 3.3844 no . .
H(59) H(71) 3.4719 no . .
H(59) H(72) 3.4866 no . .
H(59) H(73) 2.1174 no . .
H(60) H(62) 2.9375 no . .
H(60) H(63) 2.4810 no . .
H(60) H(64) 3.5400 no . .
H(60) H(65) 3.3470 no . .
H(60) H(72) 3.3093 no . .
H(60) H(73) 2.3762 no . .
H(61) H(62) 2.4272 no . .
H(61) H(63) 2.8857 no . .
H(61) H(64) 3.4988 no . .
H(61) H(65) 3.3849 no . .
H(61) H(73) 3.4459 no . .
H(64) H(75) 2.7736 no . .
H(65) H(68) 3.5099 no . .
H(65) H(69) 3.5334 no . .
H(65) H(71) 2.9674 no . .
H(65) H(72) 3.5700 no . .
H(65) H(73) 2.4991 no . .
H(66) H(68) 2.8942 no . .
H(66) H(69) 2.4671 no . .
H(66) H(70) 3.5457 no . .
H(66) H(71) 3.5602 no . .
H(66) H(73) 3.5457 no . .
H(66) H(74) 2.5323 no . .
H(67) H(68) 2.4176 no . .
H(67) H(69) 2.9094 no . .
H(67) H(70) 3.5121 no . .
H(67) H(71) 2.4991 no . .
H(67) H(72) 3.5556 no . .
H(67) H(73) 2.9324 no . .
H(68) H(71) 2.4950 no . .
H(68) H(72) 3.0112 no . .
H(68) H(73) 3.5491 no . .
H(68) H(102) 3.5145 no . .
H(68) H(103) 2.6037 no . .
H(69) H(71) 3.5446 no . .
H(69) H(72) 3.5837 no . .
H(69) H(74) 2.4551 no . .
H(69) H(76) 2.9306 no . .
H(69) H(102) 3.4317 no . .
H(69) H(103) 3.4119 no . .
H(70) H(71) 2.9345 no . .
H(70) H(72) 2.5598 no . .
H(70) H(73) 3.5837 no . .
H(70) H(74) 3.5615 no . .
H(70) H(102) 3.2039 no . .
H(70) H(103) 3.4363 no . .
H(74) H(76) 2.2168 no . .
H(75) H(76) 2.9204 no . .
H(76) H(98) 2.3228 no . .
H(76) H(99) 3.3303 no . .
H(77) H(78) 2.2711 no . .
H(77) H(79) 2.8569 no . .
H(77) H(80) 3.1578 no . .
H(77) H(98) 3.5521 no . .
H(77) H(99) 2.6579 no . .
H(77) H(101) 2.4944 no . .
H(77) H(102) 3.4312 no . .
H(78) H(80) 2.4822 no . .
H(78) H(81) 3.4698 no . .
H(78) H(85) 2.6341 no . .
H(78) H(92) 2.7145 no . .
H(78) H(93) 3.0370 no . .
H(79) H(91) 2.7957 no . .
H(79) H(92) 2.6214 no . .
H(79) H(93) 3.5515 no . .
H(80) H(83) 2.9260 no . .
H(80) H(84) 3.5217 no . .
H(80) H(85) 2.4406 no . .
H(80) H(88) 3.5374 no . .
H(81) H(83) 3.5111 no . .
H(81) H(85) 3.4899 no . .
H(81) H(86) 2.5343 no . .
H(81) H(87) 3.5602 no . .
H(81) H(88) 2.9656 no . .
H(82) H(83) 2.4404 no . .
H(82) H(84) 3.5005 no . .
H(82) H(85) 2.8748 no . .
H(82) H(86) 2.8977 no . .
H(82) H(87) 3.5123 no . .
H(82) H(88) 2.4260 no . .
H(83) H(86) 3.5140 no . .
H(83) H(87) 2.9405 no . .
H(83) H(88) 2.3905 no . .
H(83) H(93) 3.3923 no . .
H(83) H(95) 3.4608 no . .
H(84) H(87) 2.5778 no . .
H(84) H(88) 2.9309 no . .
H(84) H(92) 3.4645 no . .
H(84) H(93) 2.0335 no . .
H(84) H(94) 3.3397 no . .
H(84) H(95) 2.1348 no . .
H(84) H(96) 3.4803 no . .
H(84) H(97) 3.4732 no . .
H(85) H(88) 3.4919 no . .
H(85) H(92) 3.4153 no . .
H(85) H(93) 2.3621 no . .
H(85) H(95) 3.5165 no . .
H(86) H(95) 3.4729 no . .
H(86) H(96) 3.3771 no . .
H(87) H(95) 2.1017 no . .
H(87) H(96) 2.4490 no . .
H(87) H(97) 3.4701 no . .
H(88) H(95) 3.4399 no . .
H(89) H(92) 2.9596 no . .
H(89) H(93) 3.5714 no . .
H(89) H(94) 2.5014 no . .
H(89) H(95) 3.4974 no . .
H(89) H(96) 2.9166 no . .
H(89) H(97) 2.3527 no . .
H(90) H(92) 3.5516 no . .
H(90) H(94) 3.5452 no . .
H(90) H(95) 3.5533 no . .
H(90) H(96) 2.4910 no . .
H(90) H(97) 2.8510 no . .
H(91) H(92) 2.5011 no . .
H(91) H(93) 3.5648 no . .
H(91) H(94) 2.9440 no . .
H(91) H(96) 3.5682 no . .
H(91) H(97) 3.4628 no . .
H(92) H(97) 3.5610 no . .
H(93) H(95) 2.6124 no . .
H(93) H(97) 3.0516 no . .
H(94) H(95) 2.9253 no . .
H(94) H(96) 3.5557 no . .
H(94) H(97) 2.4857 no . .
H(98) H(100) 2.4208 no . .
H(98) H(101) 2.8538 no . .
H(98) H(105) 3.3076 no . .
H(99) H(100) 2.3899 no . .
H(99) H(101) 2.4037 no . .
H(100) H(105) 2.7631 no . .
H(100) H(107) 2.8344 no . .
H(101) H(102) 2.6124 no . .
H(101) H(107) 3.3208 no . .
H(101) H(108) 3.3958 no . .
H(102) H(103) 2.4894 no . .
H(102) H(108) 3.3711 no . .
H(103) H(104) 2.4126 no . .
H(103) H(109) 3.4919 no . .
H(104) H(105) 2.5133 no . .
H(104) H(110) 3.3637 no . .
H(105) H(106) 3.1584 no . .
H(106) H(107) 2.3693 no . .
H(106) H(110) 2.5428 no . .
H(107) H(108) 2.3805 no . .
H(108) H(109) 2.4067 no . .
H(109) H(110) 2.5197 no . .
H(115) H(118) 2.7782 no . .
H(115) H(119) 2.2350 no . .
H(115) H(120) 2.3987 no . .
H(115) H(121) 2.9106 no . .
H(116) H(118) 2.3091 no . .
H(116) H(119) 2.2535 no . .
H(116) H(120) 3.5385 no . .
H(116) H(121) 3.5636 no . .
H(117) H(118) 2.2354 no . .
H(117) H(119) 2.6858 no . .
H(117) H(120) 2.8623 no . .
H(117) H(121) 2.4393 no . .
H(118) H(120) 2.9414 no . .
H(118) H(121) 2.4094 no . .
H(118) H(122) 2.5313 no . .
H(118) H(123) 3.2909 no . .
H(119) H(120) 2.4387 no . .
H(119) H(121) 2.8437 no . .
H(119) H(122) 2.8127 no . .
H(119) H(123) 2.7587 no . .
H(120) H(122) 2.8307 no . .
H(120) H(123) 2.2529 no . .
H(120) H(124) 2.8189 no . .
H(120) H(125) 3.4482 no . .
H(121) H(122) 2.4331 no . .
H(121) H(123) 2.7863 no . .
H(121) H(124) 2.8626 no . .
H(121) H(125) 2.7796 no . .
H(122) H(124) 3.0393 no . .
H(122) H(125) 2.4446 no . .
H(122) H(126) 3.0722 no . .
H(122) H(128) 2.5640 no . .
H(123) H(124) 2.5964 no . .
H(123) H(125) 2.8726 no . .
H(123) H(126) 2.2969 no . .
H(123) H(127) 3.4722 no . .
H(123) H(128) 2.6755 no . .
H(124) H(126) 2.3150 no . .
H(124) H(127) 2.4162 no . .
H(124) H(128) 2.8651 no . .
H(125) H(126) 2.7287 no . .
H(125) H(127) 2.3357 no . .
H(125) H(128) 2.3144 no . .
Fe(2) H(48) 3.5585 no . 1_455
Cl(1) H(1) 3.1918 no . 2_656
Cl(1) H(113) 3.0129 no . 2_656
Cl(1) H(114) 3.1914 no . 2_656
Cl(1) H(127) 3.0421 no . 2_666
Cl(2) H(77) 3.5025 no . 1_545
Cl(2) H(78) 2.7552 no . 1_545
Cl(2) H(85) 2.7557 no . 1_545
Cl(2) H(93) 3.4826 no . 1_545
Cl(2) H(114) 2.5817 no . 2_656
Cl(3) H(77) 3.0527 no . 1_545
Cl(3) H(99) 3.3355 no . 1_545
Cl(3) H(100) 3.5877 no . 1_545
Cl(3) H(101) 2.8458 no . 1_545
Cl(4) H(22) 2.9332 no . .
Cl(4) H(23) 3.0320 no . .
Cl(4) H(33) 3.3494 no . .
Cl(4) H(51) 3.3920 no . .
Cl(5) H(12) 2.8210 no . 1_455
Cl(5) H(19) 3.0695 no . 1_455
Cl(5) H(32) 3.4541 no . .
Cl(5) H(33) 3.0828 no . .
Cl(5) H(42) 3.2144 no . .
Cl(6) H(21) 2.9349 no . 1_455
Cl(6) H(44) 2.7919 no . 1_455
Cl(6) H(47) 3.0214 no . 1_455
Cl(7) H(43) 3.4660 no . 2_666
Cl(7) H(52) 3.0987 no . 2_666
Cl(7) H(56) 3.2405 no . 2_666
Cl(7) H(64) 3.4676 no . 2_666
Cl(7) H(66) 3.0664 no . 1_554
Cl(7) H(74) 3.4001 no . 1_554
Cl(8) H(17) 3.4574 no . 2_666
Cl(8) H(24) 2.9268 no . 2_666
Cl(8) H(100) 3.5419 no . 2_676
Cl(8) H(105) 3.1406 no . 1_554
Cl(8) H(107) 3.1328 no . 2_676
Cl(9) H(3) 3.4890 no . .
Cl(9) H(7) 3.1184 no . .
Cl(9) H(20) 3.1975 no . .
Cl(9) H(89) 3.4164 no . 1_655
Cl(9) H(93) 3.5600 no . 2_666
Cl(9) H(97) 3.3276 no . 1_655
Cl(9) H(125) 3.1608 no . 2_666
Cl(9) H(128) 3.3449 no . 2_666
Cl(10) H(26) 3.5446 no . 2_656
Cl(10) H(27) 3.3506 no . 1_655
Cl(10) H(31) 3.0555 no . 1_655
Cl(10) H(35) 3.4094 no . 2_656
Cl(10) H(94) 3.5558 no . 2_666
Cl(10) H(96) 3.5047 no . 1_655
Cl(10) H(116) 3.3428 no . 1_655
Cl(10) H(118) 3.4961 no . 1_655
C(2) H(113) 3.2091 no . .
C(3) H(49) 3.4388 no . 1_545
C(3) H(50) 3.1988 no . 1_545
C(3) H(115) 3.4612 no . 2_656
C(4) H(32) 3.3650 no . 1_655
C(4) H(34) 3.3303 no . 1_655
C(4) H(113) 3.1292 no . .
C(6) H(40) 2.9524 no . 1_655
C(6) H(42) 3.4124 no . 1_655
C(6) H(49) 3.3013 no . 1_545
C(6) H(60) 3.2873 no . 1_655
C(7) H(54) 3.1922 no . 1_545
C(7) H(55) 3.2204 no . 1_545
C(7) H(99) 3.1084 no . 1_545
C(8) H(60) 3.5935 no . 1_655
C(12) H(112) 3.3804 no . 2_666
C(13) H(112) 3.4545 no . 2_666
C(18) H(86) 3.4298 no . .
C(18) H(119) 3.5161 no . .
C(18) H(124) 3.0902 no . 2_666
C(18) H(127) 3.2710 no . 2_666
C(19) H(86) 3.5902 no . .
C(21) H(8) 3.5404 no . 1_455
C(21) H(9) 3.4679 no . 1_455
C(21) H(116) 3.1606 no . 2_556
C(21) H(117) 3.5065 no . 2_556
C(22) H(48) 3.5082 no . 1_445
C(22) H(108) 3.3649 no . 1_545
C(23) H(8) 3.3565 no . 1_455
C(23) H(11) 3.1894 no . 1_455
C(23) H(12) 3.4336 no . 1_455
C(23) H(62) 3.5113 no . .
C(23) H(63) 3.1577 no . .
C(23) H(108) 3.3449 no . 1_545
C(24) H(112) 3.3697 no . 2_666
C(25) H(121) 3.2969 no . 2_666
C(27) H(102) 3.4052 no . 1_655
C(28) H(39) 2.9054 no . 1_665
C(28) H(102) 3.0511 no . 1_655
C(28) H(109) 3.3673 no . 1_655
C(29) H(5) 3.1495 no . 1_565
C(29) H(11) 3.4994 no . 1_565
C(29) H(15) 3.5040 no . 1_565
C(29) H(36) 3.4263 no . 1_665
C(29) H(39) 3.1720 no . 1_665
C(29) H(40) 3.5366 no . 1_665
C(30) H(5) 3.2848 no . 1_565
C(30) H(82) 3.2102 no . .
C(30) H(115) 3.5113 no . 2_666
C(30) H(117) 3.5009 no . 2_666
C(31) H(81) 3.2996 no . .
C(32) H(57) 2.9486 no . 2_667
C(32) H(65) 3.2709 no . 2_667
C(32) H(66) 3.3313 no . 2_667
C(33) H(57) 2.9135 no . 2_667
C(33) H(58) 3.3761 no . 2_667
C(33) H(65) 3.2230 no . 2_667
C(33) H(103) 3.3779 no . 1_655
C(33) H(109) 3.0052 no . 1_655
C(34) H(13) 3.1296 no . 1_565
C(34) H(15) 3.4824 no . 1_565
C(34) H(106) 3.4295 no . 2_677
C(34) H(109) 3.0797 no . 1_655
C(35) H(13) 3.4412 no . 1_565
C(35) H(15) 3.3080 no . 1_565
C(35) H(80) 3.4177 no . .
C(35) H(81) 3.3867 no . .
C(35) H(82) 3.5255 no . .
C(37) H(53) 3.4942 no . 2_667
C(38) H(10) 3.4159 no . 1_455
C(38) H(110) 3.4659 no . 2_567
C(39) H(23) 3.5678 no . .
C(39) H(41) 3.0156 no . .
C(41) H(52) 3.0210 no . 2_667
C(41) H(53) 3.5538 no . 2_667
C(41) H(68) 3.4475 no . 2_567
C(41) H(103) 3.3076 no . 2_567
C(42) H(67) 3.4578 no . 2_567
C(43) H(104) 3.3211 no . 2_567
C(43) H(112) 3.4265 no . 2_566
C(46) H(55) 3.3589 no . .
C(47) H(55) 3.1353 no . .
C(48) H(55) 3.3191 no . .
C(52) H(50) 3.4034 no . .
C(52) H(51) 3.3934 no . .
C(52) H(55) 3.0498 no . .
C(53) H(122) 3.0976 no . .
C(53) H(128) 3.0147 no . .
C(54) H(28) 3.3773 no . .
C(54) H(29) 3.3970 no . .
C(54) H(122) 3.5909 no . .
C(56) H(121) 3.3027 no . 2_566
C(57) H(97) 3.2442 no . 2_566
C(57) H(118) 3.4041 no . 2_566
C(58) H(94) 3.1691 no . 2_566
C(58) H(97) 3.5716 no . 2_566
C(58) H(118) 3.5640 no . .
C(59) H(14) 3.4834 no . 1_565
C(59) H(106) 3.1715 no . 2_677
C(60) H(105) 3.3788 no . 2_677
C(62) H(48) 2.9802 no . 1_455
C(63) H(48) 3.4555 no . 1_455
C(63) H(53) 3.3139 no . 1_455
C(63) H(65) 3.5674 no . 2_567
C(64) H(73) 3.4123 no . 2_567
C(64) H(111) 3.0353 no . 1_556
C(65) H(100) 3.4071 no . 2_677
C(65) H(111) 3.2402 no . 1_556
C(66) H(54) 3.4535 no . 2_677
C(66) H(58) 3.4654 no . 1_565
C(66) H(98) 3.3655 no . 2_677
C(67) H(58) 3.2868 no . 1_565
C(67) H(61) 3.4093 no . 1_565
C(67) H(62) 3.0853 no . 1_565
C(68) H(48) 3.2252 no . 1_455
C(68) H(61) 3.2133 no . 1_565
C(68) H(62) 3.1530 no . 1_565
C(69) H(48) 3.1908 no . 1_455
C(69) H(53) 3.2194 no . 1_455
C(69) H(54) 3.5657 no . 1_455
C(69) H(61) 3.3171 no . 1_565
C(69) H(110) 3.1151 no . 2_577
C(70) H(109) 3.5619 no . 2_577
C(70) H(110) 3.0659 no . 2_577
C(71) H(66) 3.5257 no . 1_554
C(71) H(71) 3.4396 no . 2_566
C(71) H(104) 3.4370 no . 1_554
C(72) H(3) 3.5092 no . .
C(72) H(7) 3.1780 no . .
C(72) H(9) 3.5867 no . .
C(72) H(25) 3.5125 no . 2_656
C(73) H(4) 3.4092 no . 2_656
C(73) H(35) 3.4425 no . 2_556
C(73) H(36) 3.1980 no . 2_556
C(73) H(126) 3.3171 no . 2_666
C(74) H(28) 3.4786 no . .
C(74) H(94) 3.5180 no . 2_566
C(74) H(126) 3.1466 no . 2_666
C(75) H(45) 3.2446 no . 2_666
C(75) H(89) 3.4742 no . 2_566
C(75) H(123) 3.3698 no . 2_666
C(75) H(126) 3.3815 no . 2_666
C(76) H(83) 3.3353 no . .
C(76) H(84) 3.3893 no . .
C(76) H(89) 3.4837 no . 2_566
C(76) H(123) 3.2262 no . 2_666
C(77) H(30) 3.3480 no . 2_666
C(77) H(89) 3.5716 no . 2_566
C(78) H(1) 3.4371 no . 1_565
C(78) H(28) 3.4292 no . 2_666
C(78) H(30) 3.1515 no . 2_666
C(78) H(83) 3.1931 no . .
C(78) H(115) 3.5916 no . 2_666
C(78) H(119) 3.3763 no . 2_666
H(1) Cl(1) 3.1918 no . 2_656
H(1) C(78) 3.4371 no . 1_545
H(1) H(113) 2.9264 no . .
H(1) H(127) 2.8093 no . 1_545
H(1) H(128) 3.2970 no . 1_545
H(2) H(113) 3.5738 no . 2_656
H(2) H(114) 3.0854 no . 2_656
H(2) H(128) 3.4757 no . 1_545
H(3) Cl(9) 3.4890 no . .
H(3) C(72) 3.5092 no . .
H(3) H(3) 3.5053 no . 2_656
H(3) H(113) 2.7271 no . .
H(4) C(73) 3.4092 no . 2_656
H(4) H(50) 3.0290 no . 1_545
H(4) H(115) 2.5610 no . 2_656
H(4) H(116) 3.5141 no . 2_656
H(4) H(126) 3.4790 no . 1_545
H(4) H(128) 3.4363 no . 1_545
H(5) C(29) 3.1495 no . 1_545
H(5) C(30) 3.2848 no . 1_545
H(5) H(36) 3.5867 no . 1_655
H(5) H(49) 2.5473 no . 1_545
H(5) H(50) 2.8397 no . 1_545
H(6) H(50) 3.1963 no . 1_545
H(6) H(80) 3.4144 no . 1_545
H(6) H(82) 3.4623 no . 1_545
H(6) H(83) 3.2113 no . 1_545
H(6) H(85) 3.1359 no . 1_545
H(7) Cl(9) 3.1184 no . .
H(7) C(72) 3.1780 no . .
H(7) H(32) 3.3530 no . 1_655
H(7) H(113) 2.6371 no . .
H(8) C(21) 3.5404 no . 1_655
H(8) C(23) 3.3565 no . 1_655
H(8) H(32) 3.0231 no . 1_655
H(8) H(34) 3.0173 no . 1_655
H(8) H(36) 3.2861 no . 1_655
H(8) H(40) 3.0992 no . 1_655
H(8) H(42) 2.8088 no . 1_655
H(9) C(21) 3.4679 no . 1_655
H(9) C(72) 3.5867 no . .
H(9) H(32) 3.1648 no . 1_655
H(9) H(34) 2.7744 no . 1_655
H(9) H(36) 3.2918 no . 1_655
H(9) H(113) 2.8411 no . .
H(10) C(38) 3.4159 no . 1_655
H(10) H(40) 2.9089 no . 1_655
H(10) H(49) 3.2329 no . 1_545
H(10) H(60) 2.6890 no . 1_655
H(10) H(61) 3.2935 no . 1_655
H(11) C(23) 3.1894 no . 1_655
H(11) C(29) 3.4994 no . 1_545
H(11) H(40) 2.4590 no . 1_655
H(11) H(42) 3.0830 no . 1_655
H(11) H(49) 2.5761 no . 1_545
H(12) Cl(5) 2.8210 no . 1_655
H(12) C(23) 3.4336 no . 1_655
H(12) H(40) 3.0136 no . 1_655
H(12) H(42) 3.0180 no . 1_655
H(12) H(60) 3.0396 no . 1_655
H(12) H(63) 3.5678 no . 1_655
H(13) C(34) 3.1296 no . 1_545
H(13) C(35) 3.4412 no . 1_545
H(13) H(49) 3.5991 no . 1_545
H(13) H(54) 2.4453 no . 1_545
H(13) H(55) 3.0900 no . 1_545
H(13) H(99) 2.7704 no . 1_545
H(13) H(106) 3.4432 no . 2_667
H(14) C(59) 3.4834 no . 1_545
H(14) H(55) 3.2750 no . 1_545
H(14) H(77) 3.1275 no . 1_545
H(14) H(99) 2.5952 no . 1_545
H(15) C(29) 3.5040 no . 1_545
H(15) C(34) 3.4824 no . 1_545
H(15) C(35) 3.3080 no . 1_545
H(15) H(49) 2.9278 no . 1_545
H(15) H(50) 3.5117 no . 1_545
H(15) H(54) 3.1190 no . 1_545
H(15) H(55) 2.7751 no . 1_545
H(16) H(60) 3.3724 no . 1_655
H(16) H(72) 3.2658 no . 1_655
H(16) H(73) 3.2508 no . 1_655
H(17) Cl(8) 3.4574 no . 2_666
H(18) H(60) 3.0534 no . 1_655
H(18) H(73) 3.1732 no . 1_655
H(18) H(104) 2.8442 no . 2_667
H(19) Cl(5) 3.0695 no . 1_655
H(19) H(90) 3.5500 no . 1_655
H(20) Cl(9) 3.1975 no . .
H(20) H(125) 3.2063 no . 2_666
H(21) Cl(6) 2.9349 no . 1_655
H(21) H(72) 3.3850 no . 1_655
H(21) H(90) 3.0886 no . 1_655
H(21) H(91) 3.3994 no . 1_655
H(22) Cl(4) 2.9332 no . .
H(22) H(64) 3.5505 no . .
H(22) H(112) 3.4215 no . 2_666
H(23) Cl(4) 3.0320 no . .
H(23) C(39) 3.5678 no . .
H(23) H(63) 3.2967 no . .
H(23) H(64) 3.1987 no . .
H(24) Cl(8) 2.9268 no . 2_666
H(24) H(62) 3.4254 no . .
H(24) H(64) 3.4868 no . .
H(25) C(72) 3.5125 no . 2_656
H(25) H(113) 3.0301 no . 2_656
H(26) Cl(10) 3.5446 no . 2_656
H(26) H(26) 3.4827 no . 2_556
H(26) H(27) 3.5477 no . 2_556
H(27) Cl(10) 3.3506 no . 1_455
H(27) H(26) 3.5477 no . 2_556
H(27) H(116) 2.8150 no . .
H(27) H(119) 3.4911 no . .
H(28) C(54) 3.3773 no . .
H(28) C(74) 3.4786 no . .
H(28) C(78) 3.4292 no . 2_666
H(28) H(86) 3.1914 no . .
H(28) H(87) 3.0658 no . .
H(28) H(88) 3.3134 no . .
H(28) H(119) 2.5762 no . .
H(28) H(124) 2.9181 no . 2_666
H(28) H(126) 3.0994 no . 2_666
H(28) H(127) 3.1496 no . 2_666
H(29) C(54) 3.3970 no . .
H(29) H(86) 2.8303 no . .
H(29) H(87) 3.4758 no . .
H(29) H(88) 3.3653 no . .
H(29) H(124) 3.0688 no . 2_666
H(30) C(77) 3.3480 no . 2_666
H(30) C(78) 3.1515 no . 2_666
H(30) H(124) 2.7640 no . 2_666
H(30) H(125) 3.5833 no . 2_666
H(30) H(126) 3.2689 no . 2_666
H(30) H(127) 2.5476 no . 2_666
H(31) Cl(10) 3.0555 no . 1_455
H(31) H(86) 3.3748 no . .
H(31) H(87) 3.1494 no . .
H(31) H(96) 2.9677 no . .
H(32) Cl(5) 3.4541 no . .
H(32) C(4) 3.3650 no . 1_455
H(32) H(7) 3.3530 no . 1_455
H(32) H(8) 3.0231 no . 1_455
H(32) H(9) 3.1648 no . 1_455
H(33) Cl(4) 3.3494 no . .
H(33) Cl(5) 3.0828 no . .
H(33) H(86) 3.0140 no . .
H(33) H(87) 3.5309 no . .
H(34) C(4) 3.3303 no . 1_455
H(34) H(8) 3.0173 no . 1_455
H(34) H(9) 2.7744 no . 1_455
H(34) H(116) 3.2968 no . 2_556
H(35) Cl(10) 3.4094 no . 2_656
H(35) C(73) 3.4425 no . 2_556
H(35) H(116) 2.8286 no . 2_556
H(35) H(117) 3.2033 no . 2_556
H(36) C(29) 3.4263 no . 1_445
H(36) C(73) 3.1980 no . 2_556
H(36) H(5) 3.5867 no . 1_455
H(36) H(8) 3.2861 no . 1_455
H(36) H(9) 3.2918 no . 1_455
H(36) H(49) 3.1281 no . 1_445
H(36) H(115) 3.2891 no . 2_556
H(36) H(116) 2.8497 no . 2_556
H(36) H(117) 2.9353 no . 2_556
H(37) H(77) 3.2947 no . 1_545
H(37) H(78) 3.4022 no . 1_545
H(38) H(77) 3.5177 no . 1_545
H(38) H(101) 2.8905 no . 1_545
H(38) H(108) 2.8926 no . 1_545
H(39) C(28) 2.9054 no . 1_445
H(39) C(29) 3.1720 no . 1_445
H(39) H(48) 2.6232 no . 1_445
H(39) H(49) 3.1374 no . 1_445
H(39) H(108) 3.0332 no . 1_545
H(40) C(6) 2.9524 no . 1_455
H(40) C(29) 3.5366 no . 1_445
H(40) H(8) 3.0992 no . 1_455
H(40) H(10) 2.9089 no . 1_455
H(40) H(11) 2.4590 no . 1_455
H(40) H(12) 3.0136 no . 1_455
H(40) H(49) 2.8538 no . 1_445
H(40) H(63) 3.4413 no . .
H(40) H(108) 2.9735 no . 1_545
H(41) C(39) 3.0156 no . .
H(41) H(62) 2.6730 no . .
H(41) H(63) 2.5726 no . .
H(41) H(64) 3.3934 no . .
H(41) H(108) 2.8956 no . 1_545
H(42) Cl(5) 3.2144 no . .
H(42) C(6) 3.4124 no . 1_455
H(42) H(8) 2.8088 no . 1_455
H(42) H(11) 3.0830 no . 1_455
H(42) H(12) 3.0180 no . 1_455
H(42) H(63) 3.0101 no . .
H(43) Cl(7) 3.4660 no . 2_666
H(43) H(112) 2.8953 no . 2_666
H(44) Cl(6) 2.7919 no . 1_655
H(44) H(71) 3.5222 no . 1_655
H(44) H(72) 2.9204 no . 1_655
H(44) H(112) 3.3395 no . 2_666
H(45) C(75) 3.2446 no . 2_666
H(45) H(91) 3.0134 no . 1_655
H(45) H(120) 3.1839 no . 2_666
H(45) H(121) 2.4780 no . 2_666
H(45) H(124) 3.3746 no . 2_666
H(46) H(81) 3.5212 no . .
H(46) H(82) 2.8975 no . .
H(46) H(88) 3.2326 no . .
H(46) H(120) 3.3756 no . 2_666
H(46) H(121) 3.4060 no . 2_666
H(46) H(124) 3.5877 no . 2_666
H(47) Cl(6) 3.0214 no . 1_655
H(47) H(68) 3.5363 no . 1_655
H(47) H(70) 2.9194 no . 1_655
H(47) H(102) 3.0975 no . 1_655
H(47) H(103) 3.5502 no . 1_655
H(48) Fe(2) 3.5585 no . 1_655
H(48) C(22) 3.5082 no . 1_665
H(48) C(62) 2.9802 no . 1_655
H(48) C(63) 3.4555 no . 1_655
H(48) C(68) 3.2252 no . 1_655
H(48) C(69) 3.1908 no . 1_655
H(48) H(39) 2.6232 no . 1_665
H(48) H(102) 2.3556 no . 1_655
H(48) H(103) 3.3763 no . 1_655
H(48) H(108) 2.8027 no . 1_655
H(48) H(109) 2.8013 no . 1_655
H(49) C(3) 3.4388 no . 1_565
H(49) C(6) 3.3013 no . 1_565
H(49) H(5) 2.5473 no . 1_565
H(49) H(10) 3.2329 no . 1_565
H(49) H(11) 2.5761 no . 1_565
H(49) H(13) 3.5991 no . 1_565
H(49) H(15) 2.9278 no . 1_565
H(49) H(36) 3.1281 no . 1_665
H(49) H(39) 3.1374 no . 1_665
H(49) H(40) 2.8538 no . 1_665
H(50) C(3) 3.1988 no . 1_565
H(50) C(52) 3.4034 no . .
H(50) H(4) 3.0290 no . 1_565
H(50) H(5) 2.8397 no . 1_565
H(50) H(6) 3.1963 no . 1_565
H(50) H(15) 3.5117 no . 1_565
H(50) H(80) 3.5879 no . .
H(50) H(82) 2.5136 no . .
H(50) H(115) 3.0768 no . 2_666
H(50) H(117) 3.4672 no . 2_666
H(50) H(120) 3.5065 no . 2_666
H(51) Cl(4) 3.3920 no . .
H(51) C(52) 3.3934 no . .
H(51) H(75) 3.1444 no . .
H(51) H(81) 2.7254 no . .
H(51) H(82) 3.3120 no . .
H(52) Cl(7) 3.0987 no . 2_666
H(52) C(41) 3.0210 no . 2_667
H(52) H(57) 2.9002 no . 2_667
H(52) H(65) 2.8320 no . 2_667
H(52) H(66) 2.6257 no . 2_667
H(52) H(67) 3.1115 no . 2_667
H(52) H(112) 3.4000 no . 2_666
H(53) C(37) 3.4942 no . 2_667
H(53) C(41) 3.5538 no . 2_667
H(53) C(63) 3.3139 no . 1_655
H(53) C(69) 3.2194 no . 1_655
H(53) H(57) 2.8380 no . 2_667
H(53) H(58) 3.3316 no . 2_667
H(53) H(59) 3.0619 no . 2_667
H(53) H(65) 2.7297 no . 2_667
H(53) H(103) 2.6216 no . 1_655
H(53) H(109) 2.5434 no . 1_655
H(53) H(110) 3.5814 no . 1_655
H(54) C(7) 3.1922 no . 1_565
H(54) C(66) 3.4535 no . 2_677
H(54) C(69) 3.5657 no . 1_655
H(54) H(13) 2.4453 no . 1_565
H(54) H(15) 3.1190 no . 1_565
H(54) H(99) 3.5848 no . .
H(54) H(106) 2.8824 no . 2_677
H(54) H(109) 2.6630 no . 1_655
H(54) H(110) 3.4489 no . 2_677
H(55) C(7) 3.2204 no . 1_565
H(55) C(46) 3.3589 no . .
H(55) C(47) 3.1353 no . .
H(55) C(48) 3.3191 no . .
H(55) C(52) 3.0498 no . .
H(55) H(13) 3.0900 no . 1_565
H(55) H(14) 3.2750 no . 1_565
H(55) H(15) 2.7751 no . 1_565
H(55) H(80) 2.6467 no . .
H(55) H(81) 2.9353 no . .
H(55) H(82) 3.0619 no . .
H(55) H(99) 3.2626 no . .
H(56) Cl(7) 3.2405 no . 2_666
H(57) C(32) 2.9486 no . 2_667
H(57) C(33) 2.9135 no . 2_667
H(57) H(52) 2.9002 no . 2_667
H(57) H(53) 2.8380 no . 2_667
H(58) C(33) 3.3761 no . 2_667
H(58) C(66) 3.4654 no . 1_545
H(58) C(67) 3.2868 no . 1_545
H(58) H(53) 3.3316 no . 2_667
H(58) H(106) 3.4392 no . 1_545
H(58) H(107) 3.2001 no . 1_545
H(59) H(53) 3.0619 no . 2_667
H(59) H(103) 3.2838 no . 2_567
H(59) H(104) 3.1202 no . 2_567
H(59) H(110) 3.2498 no . 2_567
H(60) C(6) 3.2873 no . 1_455
H(60) C(8) 3.5935 no . 1_455
H(60) H(10) 2.6890 no . 1_455
H(60) H(12) 3.0396 no . 1_455
H(60) H(16) 3.3724 no . 1_455
H(60) H(18) 3.0534 no . 1_455
H(61) C(67) 3.4093 no . 1_545
H(61) C(68) 3.2133 no . 1_545
H(61) C(69) 3.3171 no . 1_545
H(61) H(10) 3.2935 no . 1_455
H(61) H(108) 3.4826 no . 1_545
H(61) H(110) 2.9166 no . 2_567
H(62) C(23) 3.5113 no . .
H(62) C(67) 3.0853 no . 1_545
H(62) C(68) 3.1530 no . 1_545
H(62) H(24) 3.4254 no . .
H(62) H(41) 2.6730 no . .
H(62) H(107) 2.8447 no . 1_545
H(62) H(108) 3.0298 no . 1_545
H(63) C(23) 3.1577 no . .
H(63) H(12) 3.5678 no . 1_455
H(63) H(23) 3.2967 no . .
H(63) H(40) 3.4413 no . .
H(63) H(41) 2.5726 no . .
H(63) H(42) 3.0101 no . .
H(64) Cl(7) 3.4676 no . 2_666
H(64) H(22) 3.5505 no . .
H(64) H(23) 3.1987 no . .
H(64) H(24) 3.4868 no . .
H(64) H(41) 3.3934 no . .
H(65) C(32) 3.2709 no . 2_667
H(65) C(33) 3.2230 no . 2_667
H(65) C(63) 3.5674 no . 2_567
H(65) H(52) 2.8320 no . 2_667
H(65) H(53) 2.7297 no . 2_667
H(65) H(103) 2.7517 no . 2_567
H(66) Cl(7) 3.0664 no . 1_556
H(66) C(32) 3.3313 no . 2_667
H(66) C(71) 3.5257 no . 1_556
H(66) H(52) 2.6257 no . 2_667
H(66) H(111) 3.0757 no . 1_556
H(66) H(112) 3.4721 no . 1_556
H(67) C(42) 3.4578 no . 2_567
H(67) H(52) 3.1115 no . 2_667
H(67) H(67) 2.9114 no . 2_567
H(67) H(68) 2.5444 no . 2_567
H(67) H(71) 2.9282 no . 2_567
H(67) H(103) 2.9829 no . 2_567
H(68) C(41) 3.4475 no . 2_567
H(68) H(47) 3.5363 no . 1_455
H(68) H(67) 2.5444 no . 2_567
H(68) H(71) 3.5267 no . 2_567
H(69) H(111) 3.0155 no . 1_556
H(70) H(47) 2.9194 no . 1_455
H(71) C(71) 3.4396 no . 2_566
H(71) H(44) 3.5222 no . 1_455
H(71) H(67) 2.9282 no . 2_567
H(71) H(68) 3.5267 no . 2_567
H(71) H(104) 3.1584 no . 2_567
H(71) H(111) 3.2316 no . 2_566
H(71) H(112) 2.7455 no . 2_566
H(72) H(16) 3.2658 no . 1_455
H(72) H(21) 3.3850 no . 1_455
H(72) H(44) 2.9204 no . 1_455
H(72) H(112) 3.4437 no . 2_566
H(73) C(64) 3.4123 no . 2_567
H(73) H(16) 3.2508 no . 1_455
H(73) H(18) 3.1732 no . 1_455
H(73) H(103) 3.5387 no . 2_567
H(73) H(104) 2.6262 no . 2_567
H(74) Cl(7) 3.4001 no . 1_556
H(75) H(51) 3.1444 no . .
H(76) H(111) 3.3366 no . 1_556
H(77) Cl(2) 3.5025 no . 1_565
H(77) Cl(3) 3.0527 no . 1_565
H(77) H(14) 3.1275 no . 1_565
H(77) H(37) 3.2947 no . 1_565
H(77) H(38) 3.5177 no . 1_565
H(78) Cl(2) 2.7552 no . 1_565
H(78) H(37) 3.4022 no . 1_565
H(80) C(35) 3.4177 no . .
H(80) H(6) 3.4144 no . 1_565
H(80) H(50) 3.5879 no . .
H(80) H(55) 2.6467 no . .
H(81) C(31) 3.2996 no . .
H(81) C(35) 3.3867 no . .
H(81) H(46) 3.5212 no . .
H(81) H(51) 2.7254 no . .
H(81) H(55) 2.9353 no . .
H(82) C(30) 3.2102 no . .
H(82) C(35) 3.5255 no . .
H(82) H(6) 3.4623 no . 1_565
H(82) H(46) 2.8975 no . .
H(82) H(50) 2.5136 no . .
H(82) H(51) 3.3120 no . .
H(82) H(55) 3.0619 no . .
H(83) C(76) 3.3353 no . .
H(83) C(78) 3.1931 no . .
H(83) H(6) 3.2113 no . 1_565
H(83) H(122) 2.8163 no . .
H(83) H(123) 3.1653 no . .
H(83) H(126) 3.2601 no . .
H(83) H(128) 2.3745 no . .
H(84) C(76) 3.3893 no . .
H(84) H(122) 2.5359 no . .
H(84) H(123) 3.5979 no . .
H(84) H(128) 2.9932 no . .
H(85) Cl(2) 2.7557 no . 1_565
H(85) H(6) 3.1359 no . 1_565
H(85) H(114) 3.4851 no . 2_666
H(85) H(128) 3.2410 no . .
H(86) C(18) 3.4298 no . .
H(86) C(19) 3.5902 no . .
H(86) H(28) 3.1914 no . .
H(86) H(29) 2.8303 no . .
H(86) H(31) 3.3748 no . .
H(86) H(33) 3.0140 no . .
H(87) H(28) 3.0658 no . .
H(87) H(29) 3.4758 no . .
H(87) H(31) 3.1494 no . .
H(87) H(33) 3.5309 no . .
H(87) H(118) 3.2698 no . .
H(87) H(119) 3.1920 no . .
H(87) H(122) 3.1214 no . .
H(88) H(28) 3.3134 no . .
H(88) H(29) 3.3653 no . .
H(88) H(46) 3.2326 no . .
H(88) H(120) 3.3593 no . 2_666
H(88) H(122) 3.3384 no . .
H(88) H(123) 3.2576 no . .
H(88) H(124) 3.4413 no . 2_666
H(89) Cl(9) 3.4164 no . 1_455
H(89) C(75) 3.4742 no . 2_566
H(89) C(76) 3.4837 no . 2_566
H(89) C(77) 3.5716 no . 2_566
H(89) H(118) 3.5163 no . 2_566
H(89) H(121) 2.7753 no . 2_566
H(89) H(122) 3.1498 no . 2_566
H(89) H(125) 2.8928 no . 2_566
H(90) H(19) 3.5500 no . 1_455
H(90) H(21) 3.0886 no . 1_455
H(91) H(21) 3.3994 no . 1_455
H(91) H(45) 3.0134 no . 1_455
H(91) H(121) 2.9437 no . 2_566
H(92) H(117) 3.2039 no . 2_566
H(92) H(118) 3.2958 no . 2_566
H(93) Cl(2) 3.4826 no . 1_565
H(93) Cl(9) 3.5600 no . 2_666
H(93) H(97) 3.1863 no . 2_566
H(93) H(114) 3.2099 no . 2_666
H(94) Cl(10) 3.5558 no . 2_666
H(94) C(58) 3.1691 no . 2_566
H(94) C(74) 3.5180 no . 2_566
H(94) H(95) 3.0199 no . 2_566
H(94) H(97) 2.5084 no . 2_566
H(94) H(118) 2.6646 no . 2_566
H(95) H(94) 3.0199 no . 2_566
H(95) H(97) 3.4234 no . 2_566
H(95) H(118) 2.9626 no . .
H(95) H(122) 2.9810 no . .
H(96) Cl(10) 3.5047 no . 1_455
H(96) H(31) 2.9677 no . .
H(97) Cl(9) 3.3276 no . 1_455
H(97) C(57) 3.2442 no . 2_566
H(97) C(58) 3.5716 no . 2_566
H(97) H(93) 3.1863 no . 2_566
H(97) H(94) 2.5084 no . 2_566
H(97) H(95) 3.4234 no . 2_566
H(97) H(97) 2.9950 no . 2_566
H(97) H(118) 3.5949 no . .
H(98) C(66) 3.3655 no . 2_677
H(98) H(105) 3.5974 no . 2_677
H(98) H(106) 2.6031 no . 2_677
H(98) H(107) 3.3592 no . 2_677
H(99) Cl(3) 3.3355 no . 1_565
H(99) C(7) 3.1084 no . 1_565
H(99) H(13) 2.7704 no . 1_565
H(99) H(14) 2.5952 no . 1_565
H(99) H(54) 3.5848 no . .
H(99) H(55) 3.2626 no . .
H(99) H(105) 3.5443 no . 2_677
H(99) H(106) 2.8755 no . 2_677
H(100) Cl(3) 3.5877 no . 1_565
H(100) Cl(8) 3.5419 no . 2_676
H(100) C(65) 3.4071 no . 2_677
H(100) H(105) 2.4992 no . 2_677
H(101) Cl(3) 2.8458 no . 1_565
H(101) H(38) 2.8905 no . 1_565
H(102) C(27) 3.4052 no . 1_455
H(102) C(28) 3.0511 no . 1_455
H(102) H(47) 3.0975 no . 1_455
H(102) H(48) 2.3556 no . 1_455
H(103) C(33) 3.3779 no . 1_455
H(103) C(41) 3.3076 no . 2_567
H(103) H(47) 3.5502 no . 1_455
H(103) H(48) 3.3763 no . 1_455
H(103) H(53) 2.6216 no . 1_455
H(103) H(59) 3.2838 no . 2_567
H(103) H(65) 2.7517 no . 2_567
H(103) H(67) 2.9829 no . 2_567
H(103) H(73) 3.5387 no . 2_567
H(104) C(43) 3.3211 no . 2_567
H(104) C(71) 3.4370 no . 1_556
H(104) H(18) 2.8442 no . 2_667
H(104) H(59) 3.1202 no . 2_567
H(104) H(71) 3.1584 no . 2_567
H(104) H(73) 2.6262 no . 2_567
H(104) H(111) 2.9968 no . 1_556
H(104) H(112) 3.4774 no . 1_556
H(105) Cl(8) 3.1406 no . 1_556
H(105) C(60) 3.3788 no . 2_677
H(105) H(98) 3.5974 no . 2_677
H(105) H(99) 3.5443 no . 2_677
H(105) H(100) 2.4992 no . 2_677
H(105) H(111) 3.4520 no . 1_556
H(106) C(34) 3.4295 no . 2_677
H(106) C(59) 3.1715 no . 2_677
H(106) H(13) 3.4432 no . 2_667
H(106) H(54) 2.8824 no . 2_677
H(106) H(58) 3.4392 no . 1_565
H(106) H(98) 2.6031 no . 2_677
H(106) H(99) 2.8755 no . 2_677
H(107) Cl(8) 3.1328 no . 2_676
H(107) H(58) 3.2001 no . 1_565
H(107) H(62) 2.8447 no . 1_565
H(107) H(98) 3.3592 no . 2_677
H(108) C(22) 3.3649 no . 1_565
H(108) C(23) 3.3449 no . 1_565
H(108) H(38) 2.8926 no . 1_565
H(108) H(39) 3.0332 no . 1_565
H(108) H(40) 2.9735 no . 1_565
H(108) H(41) 2.8956 no . 1_565
H(108) H(48) 2.8027 no . 1_455
H(108) H(61) 3.4826 no . 1_565
H(108) H(62) 3.0298 no . 1_565
H(109) C(28) 3.3673 no . 1_455
H(109) C(33) 3.0052 no . 1_455
H(109) C(34) 3.0797 no . 1_455
H(109) C(70) 3.5619 no . 2_577
H(109) H(48) 2.8013 no . 1_455
H(109) H(53) 2.5434 no . 1_455
H(109) H(54) 2.6630 no . 1_455
H(109) H(110) 2.9901 no . 2_577
H(110) C(38) 3.4659 no . 2_567
H(110) C(69) 3.1151 no . 2_577
H(110) C(70) 3.0659 no . 2_577
H(110) H(53) 3.5814 no . 1_455
H(110) H(54) 3.4489 no . 2_677
H(110) H(59) 3.2498 no . 2_567
H(110) H(61) 2.9166 no . 2_567
H(110) H(109) 2.9901 no . 2_577
H(110) H(110) 2.9194 no . 2_577
H(111) C(64) 3.0353 no . 1_554
H(111) C(65) 3.2402 no . 1_554
H(111) H(66) 3.0757 no . 1_554
H(111) H(69) 3.0155 no . 1_554
H(111) H(71) 3.2316 no . 2_566
H(111) H(76) 3.3366 no . 1_554
H(111) H(104) 2.9968 no . 1_554
H(111) H(105) 3.4520 no . 1_554
H(112) C(12) 3.3804 no . 2_666
H(112) C(13) 3.4545 no . 2_666
H(112) C(24) 3.3697 no . 2_666
H(112) C(43) 3.4265 no . 2_566
H(112) H(22) 3.4215 no . 2_666
H(112) H(43) 2.8953 no . 2_666
H(112) H(44) 3.3395 no . 2_666
H(112) H(52) 3.4000 no . 2_666
H(112) H(66) 3.4721 no . 1_554
H(112) H(71) 2.7455 no . 2_566
H(112) H(72) 3.4437 no . 2_566
H(112) H(104) 3.4774 no . 1_554
H(113) Cl(1) 3.0129 no . 2_656
H(113) C(2) 3.2091 no . .
H(113) C(4) 3.1292 no . .
H(113) H(1) 2.9264 no . .
H(113) H(2) 3.5738 no . 2_656
H(113) H(3) 2.7271 no . .
H(113) H(7) 2.6371 no . .
H(113) H(9) 2.8411 no . .
H(113) H(25) 3.0301 no . 2_656
H(114) Cl(1) 3.1914 no . 2_656
H(114) Cl(2) 2.5817 no . 2_656
H(114) H(2) 3.0854 no . 2_656
H(114) H(85) 3.4851 no . 2_666
H(114) H(93) 3.2099 no . 2_666
H(115) C(3) 3.4612 no . 2_656
H(115) C(30) 3.5113 no . 2_666
H(115) C(78) 3.5916 no . 2_666
H(115) H(4) 2.5610 no . 2_656
H(115) H(36) 3.2891 no . 2_556
H(115) H(50) 3.0768 no . 2_666
H(115) H(126) 2.7785 no . 2_666
H(116) Cl(10) 3.3428 no . 1_455
H(116) C(21) 3.1606 no . 2_556
H(116) H(4) 3.5141 no . 2_656
H(116) H(27) 2.8150 no . .
H(116) H(34) 3.2968 no . 2_556
H(116) H(35) 2.8286 no . 2_556
H(116) H(36) 2.8497 no . 2_556
H(117) C(21) 3.5065 no . 2_556
H(117) C(30) 3.5009 no . 2_666
H(117) H(35) 3.2033 no . 2_556
H(117) H(36) 2.9353 no . 2_556
H(117) H(50) 3.4672 no . 2_666
H(117) H(92) 3.2039 no . 2_566
H(118) Cl(10) 3.4961 no . 1_455
H(118) C(57) 3.4041 no . 2_566
H(118) C(58) 3.5640 no . .
H(118) H(87) 3.2698 no . .
H(118) H(89) 3.5163 no . 2_566
H(118) H(92) 3.2958 no . 2_566
H(118) H(94) 2.6646 no . 2_566
H(118) H(95) 2.9626 no . .
H(118) H(97) 3.5949 no . .
H(119) C(18) 3.5161 no . .
H(119) C(78) 3.3763 no . 2_666
H(119) H(27) 3.4911 no . .
H(119) H(28) 2.5762 no . .
H(119) H(87) 3.1920 no . .
H(119) H(123) 3.5451 no . 2_666
H(119) H(126) 2.4793 no . 2_666
H(120) H(45) 3.1839 no . 2_666
H(120) H(46) 3.3756 no . 2_666
H(120) H(50) 3.5065 no . 2_666
H(120) H(88) 3.3593 no . 2_666
H(120) H(123) 2.8134 no . 2_666
H(120) H(126) 2.9073 no . 2_666
H(121) C(25) 3.2969 no . 2_666
H(121) C(56) 3.3027 no . 2_566
H(121) H(45) 2.4780 no . 2_666
H(121) H(46) 3.4060 no . 2_666
H(121) H(89) 2.7753 no . 2_566
H(121) H(91) 2.9437 no . 2_566
H(122) C(53) 3.0976 no . .
H(122) C(54) 3.5909 no . .
H(122) H(83) 2.8163 no . .
H(122) H(84) 2.5359 no . .
H(122) H(87) 3.1214 no . .
H(122) H(88) 3.3384 no . .
H(122) H(89) 3.1498 no . 2_566
H(122) H(95) 2.9810 no . .
H(123) C(75) 3.3698 no . 2_666
H(123) C(76) 3.2262 no . 2_666
H(123) H(83) 3.1653 no . .
H(123) H(84) 3.5979 no . .
H(123) H(88) 3.2576 no . .
H(123) H(119) 3.5451 no . 2_666
H(123) H(120) 2.8134 no . 2_666
H(123) H(123) 2.4120 no . 2_666
H(123) H(126) 3.4737 no . 2_666
H(124) C(18) 3.0902 no . 2_666
H(124) H(28) 2.9181 no . 2_666
H(124) H(29) 3.0688 no . 2_666
H(124) H(30) 2.7640 no . 2_666
H(124) H(45) 3.3746 no . 2_666
H(124) H(46) 3.5877 no . 2_666
H(124) H(88) 3.4413 no . 2_666
H(125) Cl(9) 3.1608 no . 2_666
H(125) H(20) 3.2063 no . 2_666
H(125) H(30) 3.5833 no . 2_666
H(125) H(89) 2.8928 no . 2_566
H(126) C(73) 3.3171 no . 2_666
H(126) C(74) 3.1466 no . 2_666
H(126) C(75) 3.3815 no . 2_666
H(126) H(4) 3.4790 no . 1_565
H(126) H(28) 3.0994 no . 2_666
H(126) H(30) 3.2689 no . 2_666
H(126) H(83) 3.2601 no . .
H(126) H(115) 2.7785 no . 2_666
H(126) H(119) 2.4793 no . 2_666
H(126) H(120) 2.9073 no . 2_666
H(126) H(123) 3.4737 no . 2_666
H(127) Cl(1) 3.0421 no . 2_666
H(127) C(18) 3.2710 no . 2_666
H(127) H(1) 2.8093 no . 1_565
H(127) H(28) 3.1496 no . 2_666
H(127) H(30) 2.5476 no . 2_666
H(128) Cl(9) 3.3449 no . 2_666
H(128) C(53) 3.0147 no . .
H(128) H(1) 3.2970 no . 1_565
H(128) H(2) 3.4757 no . 1_565
H(128) H(4) 3.4363 no . 1_565
H(128) H(83) 2.3745 no . .
H(128) H(84) 2.9932 no . .
H(128) H(85) 3.2410 no . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3d
_database_code_depnum_ccdc_archive 'CCDC 1048956'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H57 Cl5 Fe Mo N P2'
_chemical_formula_moiety         'C40 H57 Cl5 Fe Mo N P2'
_chemical_formula_weight         942.90
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.9384(12)
_cell_length_b                   19.5210(11)
_cell_length_c                   13.7984(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.8596(11)
_cell_angle_gamma                90.0000
_cell_volume                     4379.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10986
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948.00
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.903

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

_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19335
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_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             8541
_reflns_number_gt                5986
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.0968
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8541
_refine_ls_number_parameters     509
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[3.3000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.013
_refine_diff_density_max         3.740
_refine_diff_density_min         -4.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3552 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(3)

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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
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
Mo1 Mo 0.50365(6) 0.14594(2) -0.25417(7) 0.02519(13) Uani 1.0 4 d . . .
Fe1 Fe 0.92096(8) 0.11769(5) 0.73359(9) 0.0383(3) Uani 1.0 4 d . . .
Cl1 Cl 0.57852(11) 0.07957(7) -0.32060(13) 0.0343(5) Uani 1.0 4 d . . .
Cl2 Cl 0.39953(12) 0.17731(9) -0.44239(13) 0.0480(6) Uani 1.0 4 d . . .
Cl3 Cl 0.43342(11) 0.20686(8) -0.17511(15) 0.0400(5) Uani 1.0 4 d . . .
Cl4 Cl 0.75709(19) 0.33102(13) 0.4426(2) 0.0967(10) Uani 1.0 4 d . . .
Cl5 Cl 0.64528(19) 0.22935(12) 0.2874(3) 0.1124(12) Uani 1.0 4 d . . .
P1 P 0.45040(11) 0.03064(7) -0.21042(13) 0.0257(5) Uani 1.0 4 d . . .
P2 P 0.60605(11) 0.24646(7) -0.20998(13) 0.0269(5) Uani 1.0 4 d . . .
N1 N 0.6016(3) 0.1235(3) -0.0792(4) 0.0211(13) Uani 1.0 4 d . . .
C1 C 0.4987(4) -0.0550(3) -0.2060(5) 0.0313(18) Uani 1.0 4 d . . .
C2 C 0.4772(5) -0.0741(3) -0.3272(5) 0.038(2) Uani 1.0 4 d . . .
C3 C 0.4735(5) -0.1132(3) -0.1564(5) 0.038(2) Uani 1.0 4 d . . .
C4 C 0.5920(4) -0.0478(3) -0.1328(5) 0.0381(19) Uani 1.0 4 d . . .
C5 C 0.3386(4) 0.0167(3) -0.2549(5) 0.0336(18) Uani 1.0 4 d . . .
C6 C 0.2957(5) -0.0254(4) -0.3635(5) 0.044(2) Uani 1.0 4 d . . .
C7 C 0.3275(5) -0.0164(4) -0.1622(6) 0.044(3) Uani 1.0 4 d . . .
C8 C 0.2971(4) 0.0871(3) -0.2803(6) 0.041(2) Uani 1.0 4 d . . .
C9 C 0.5004(4) 0.0537(3) -0.0605(5) 0.0222(16) Uani 1.0 4 d . . .
C10 C 0.5847(4) 0.0845(3) -0.0138(5) 0.0246(16) Uani 1.0 4 d . . .
C11 C 0.6433(4) 0.0723(3) 0.0988(5) 0.0266(17) Uani 1.0 4 d . . .
C12 C 0.7221(4) 0.0979(3) 0.1469(5) 0.0232(16) Uani 1.0 4 d . . .
C13 C 0.7825(4) 0.0872(3) 0.2678(5) 0.0236(16) Uani 1.0 4 d . . .
C14 C 0.7751(4) 0.0322(3) 0.3253(5) 0.0356(19) Uani 1.0 4 d . . .
C15 C 0.8280(4) 0.0228(3) 0.4407(5) 0.0341(19) Uani 1.0 4 d . . .
C16 C 0.8909(4) 0.0699(4) 0.5030(5) 0.0360(19) Uani 1.0 4 d . . .
C17 C 0.8993(4) 0.1242(4) 0.4450(5) 0.040(2) Uani 1.0 4 d . . .
C18 C 0.8472(4) 0.1321(3) 0.3302(5) 0.0337(19) Uani 1.0 4 d . . .
C19 C 0.7392(4) 0.1380(3) 0.0764(5) 0.0290(17) Uani 1.0 4 d . . .
C20 C 0.6777(4) 0.1498(3) -0.0358(5) 0.0231(16) Uani 1.0 4 d . . .
C21 C 0.6957(4) 0.1952(3) -0.1107(5) 0.0277(17) Uani 1.0 4 d . . .
C22 C 0.6308(4) 0.2795(3) -0.3196(5) 0.0292(18) Uani 1.0 4 d . . .
C23 C 0.7197(5) 0.3010(4) -0.2679(6) 0.043(3) Uani 1.0 4 d . . .
C24 C 0.5717(5) 0.3398(3) -0.3842(5) 0.048(3) Uani 1.0 4 d . . .
C25 C 0.6113(4) 0.2230(3) -0.4060(5) 0.038(2) Uani 1.0 4 d . . .
C26 C 0.6050(4) 0.3221(3) -0.1248(5) 0.0332(18) Uani 1.0 4 d . . .
C27 C 0.6729(5) 0.3748(3) -0.0942(6) 0.043(2) Uani 1.0 4 d . . .
C28 C 0.5215(4) 0.3572(3) -0.1898(6) 0.042(2) Uani 1.0 4 d . . .
C29 C 0.6173(5) 0.2948(3) -0.0114(5) 0.040(2) Uani 1.0 4 d . . .
C30 C 0.9426(5) 0.0644(4) 0.6261(5) 0.040(2) Uani 1.0 4 d . . .
C31 C 0.9320(5) 0.0187(4) 0.6989(6) 0.052(3) Uani 1.0 4 d . . .
C32 C 0.9905(6) 0.0352(4) 0.8127(6) 0.061(3) Uani 1.0 4 d . . .
C33 C 1.0409(6) 0.0874(6) 0.8127(7) 0.073(3) Uani 1.0 4 d . . .
C34 C 1.0126(5) 0.1057(5) 0.6981(6) 0.055(3) Uani 1.0 4 d . . .
C35 C 0.8137(5) 0.1694(4) 0.6335(6) 0.055(3) Uani 1.0 4 d . . .
C36 C 0.8058(5) 0.1266(4) 0.7103(6) 0.053(3) Uani 1.0 4 d . . .
C37 C 0.8659(5) 0.1466(4) 0.8199(6) 0.054(3) Uani 1.0 4 d . . .
C38 C 0.9101(5) 0.2014(4) 0.8125(6) 0.052(3) Uani 1.0 4 d . . .
C39 C 0.8792(5) 0.2161(4) 0.6975(6) 0.049(3) Uani 1.0 4 d . . .
C40 C 0.7314(7) 0.2759(5) 0.3338(9) 0.109(5) Uani 1.0 4 d . . .
H1 H 0.4187 -0.0801 -0.3723 0.0469 Uiso 1.0 4 calc R . .
H2 H 0.4938 -0.0379 -0.3584 0.0470 Uiso 1.0 4 calc R . .
H3 H 0.5040 -0.1159 -0.3270 0.0469 Uiso 1.0 4 calc R . .
H4 H 0.4891 -0.1032 -0.0799 0.0474 Uiso 1.0 4 calc R . .
H5 H 0.4149 -0.1182 -0.2014 0.0474 Uiso 1.0 4 calc R . .
H6 H 0.4995 -0.1549 -0.1586 0.0475 Uiso 1.0 4 calc R . .
H7 H 0.6181 -0.0895 -0.1349 0.0459 Uiso 1.0 4 calc R . .
H8 H 0.6090 -0.0110 -0.1625 0.0458 Uiso 1.0 4 calc R . .
H9 H 0.6078 -0.0377 -0.0562 0.0458 Uiso 1.0 4 calc R . .
H10 H 0.3007 -0.0040 -0.4223 0.0492 Uiso 1.0 4 calc R . .
H11 H 0.3199 -0.0702 -0.3488 0.0493 Uiso 1.0 4 calc R . .
H12 H 0.2386 -0.0292 -0.3869 0.0493 Uiso 1.0 4 calc R . .
H13 H 0.3506 -0.0616 -0.1469 0.0557 Uiso 1.0 4 calc R . .
H14 H 0.3553 0.0108 -0.0948 0.0557 Uiso 1.0 4 calc R . .
H15 H 0.2700 -0.0191 -0.1869 0.0558 Uiso 1.0 4 calc R . .
H16 H 0.2400 0.0828 -0.3041 0.0503 Uiso 1.0 4 calc R . .
H17 H 0.3242 0.1151 -0.2138 0.0502 Uiso 1.0 4 calc R . .
H18 H 0.3021 0.1080 -0.3395 0.0502 Uiso 1.0 4 calc R . .
H19 H 0.4757 0.0895 -0.0389 0.0279 Uiso 1.0 4 calc R . .
H20 H 0.5143 0.0173 -0.0056 0.0279 Uiso 1.0 4 calc R . .
H21 H 0.6285 0.0471 0.1429 0.0318 Uiso 1.0 4 calc R . .
H22 H 0.7328 0.0011 0.2847 0.0404 Uiso 1.0 4 calc R . .
H23 H 0.8223 -0.0148 0.4774 0.0404 Uiso 1.0 4 calc R . .
H24 H 0.9411 0.1557 0.4861 0.0435 Uiso 1.0 4 calc R . .
H25 H 0.8552 0.1684 0.2932 0.0405 Uiso 1.0 4 calc R . .
H26 H 0.7914 0.1565 0.1048 0.0340 Uiso 1.0 4 calc R . .
H27 H 0.7154 0.1606 -0.1416 0.0332 Uiso 1.0 4 calc R . .
H28 H 0.7444 0.2189 -0.0536 0.0330 Uiso 1.0 4 calc R . .
H29 H 0.7278 0.3182 -0.3267 0.0566 Uiso 1.0 4 calc R . .
H30 H 0.7320 0.3364 -0.2132 0.0566 Uiso 1.0 4 calc R . .
H31 H 0.7555 0.2626 -0.2320 0.0565 Uiso 1.0 4 calc R . .
H32 H 0.5157 0.3251 -0.4161 0.0559 Uiso 1.0 4 calc R . .
H33 H 0.5829 0.3763 -0.3316 0.0559 Uiso 1.0 4 calc R . .
H34 H 0.5800 0.3559 -0.4434 0.0560 Uiso 1.0 4 calc R . .
H35 H 0.6469 0.1845 -0.3704 0.0475 Uiso 1.0 4 calc R . .
H36 H 0.5551 0.2091 -0.4375 0.0474 Uiso 1.0 4 calc R . .
H37 H 0.6192 0.2400 -0.4651 0.0474 Uiso 1.0 4 calc R . .
H38 H 0.6702 0.4101 -0.0477 0.0490 Uiso 1.0 4 calc R . .
H39 H 0.7249 0.3518 -0.0532 0.0489 Uiso 1.0 4 calc R . .
H40 H 0.6672 0.3948 -0.1613 0.0490 Uiso 1.0 4 calc R . .
H41 H 0.5147 0.3771 -0.2577 0.0511 Uiso 1.0 4 calc R . .
H42 H 0.4792 0.3238 -0.2089 0.0512 Uiso 1.0 4 calc R . .
H43 H 0.5178 0.3924 -0.1441 0.0513 Uiso 1.0 4 calc R . .
H44 H 0.6140 0.3325 0.0308 0.0498 Uiso 1.0 4 calc R . .
H45 H 0.5753 0.2620 -0.0259 0.0498 Uiso 1.0 4 calc R . .
H46 H 0.6703 0.2735 0.0315 0.0497 Uiso 1.0 4 calc R . .
H47 H 0.8930 -0.0160 0.6762 0.0592 Uiso 1.0 4 calc R . .
H48 H 0.9964 0.0140 0.8768 0.0659 Uiso 1.0 4 calc R . .
H49 H 1.0848 0.1067 0.8770 0.0770 Uiso 1.0 4 calc R . .
H50 H 1.0350 0.1394 0.6743 0.0659 Uiso 1.0 4 calc R . .
H51 H 0.7844 0.1653 0.5553 0.0645 Uiso 1.0 4 calc R . .
H52 H 0.7653 0.0938 0.6922 0.0620 Uiso 1.0 4 calc R . .
H53 H 0.8753 0.1258 0.8861 0.0703 Uiso 1.0 4 calc R . .
H54 H 0.9519 0.2246 0.8741 0.0629 Uiso 1.0 4 calc R . .
H55 H 0.8992 0.2504 0.6712 0.0569 Uiso 1.0 4 calc R . .
H56 H 0.7309 0.3040 0.2754 0.1563 Uiso 1.0 4 calc R . .
H57 H 0.7787 0.2457 0.3649 0.1563 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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
Mo1 Cl1 2.421(3) yes . .
Mo1 Cl2 2.3989(16) yes . .
Mo1 Cl3 2.421(3) yes . .
Mo1 P1 2.6593(19) yes . .
Mo1 P2 2.6019(19) yes . .
Mo1 N1 2.207(4) yes . .
Fe1 C30 2.018(9) yes . .
Fe1 C31 2.028(7) yes . .
Fe1 C32 2.011(8) yes . .
Fe1 C33 2.039(9) yes . .
Fe1 C34 2.045(10) yes . .
Fe1 C35 2.043(8) yes . .
Fe1 C36 2.042(10) yes . .
Fe1 C37 2.025(11) yes . .
Fe1 C38 2.032(9) yes . .
Fe1 C39 2.040(7) yes . .
Cl4 C40 1.703(12) yes . .
Cl5 C40 1.681(12) yes . .
P1 C1 1.891(7) yes . .
P1 C5 1.898(8) yes . .
P1 C9 1.835(6) yes . .
P2 C21 1.836(6) yes . .
P2 C22 1.911(9) yes . .
P2 C26 1.893(7) yes . .
N1 C10 1.339(9) yes . .
N1 C20 1.346(8) yes . .
C1 C2 1.551(10) yes . .
C1 C3 1.523(10) yes . .
C1 C4 1.528(9) yes . .
C5 C6 1.527(9) yes . .
C5 C7 1.540(12) yes . .
C5 C8 1.531(9) yes . .
C9 C10 1.507(9) yes . .
C10 C11 1.391(7) yes . .
C11 C12 1.378(9) yes . .
C12 C13 1.476(7) yes . .
C12 C19 1.410(10) yes . .
C13 C14 1.385(10) yes . .
C13 C18 1.388(8) yes . .
C14 C15 1.391(8) yes . .
C15 C16 1.396(9) yes . .
C16 C17 1.387(11) yes . .
C16 C30 1.466(8) yes . .
C17 C18 1.380(8) yes . .
C19 C20 1.399(7) yes . .
C20 C21 1.527(10) yes . .
C22 C23 1.512(11) yes . .
C22 C24 1.553(8) yes . .
C22 C25 1.524(9) yes . .
C26 C27 1.527(10) yes . .
C26 C28 1.522(9) yes . .
C26 C29 1.554(10) yes . .
C30 C31 1.433(12) yes . .
C30 C34 1.429(10) yes . .
C31 C32 1.418(9) yes . .
C32 C33 1.396(15) yes . .
C33 C34 1.431(12) yes . .
C35 C36 1.417(13) yes . .
C35 C39 1.424(10) yes . .
C36 C37 1.403(9) yes . .
C37 C38 1.394(13) yes . .
C38 C39 1.411(11) yes . .
C2 H1 0.960 no . .
C2 H2 0.960 no . .
C2 H3 0.960 no . .
C3 H4 0.960 no . .
C3 H5 0.960 no . .
C3 H6 0.960 no . .
C4 H7 0.960 no . .
C4 H8 0.960 no . .
C4 H9 0.960 no . .
C6 H10 0.960 no . .
C6 H11 0.960 no . .
C6 H12 0.960 no . .
C7 H13 0.960 no . .
C7 H14 0.960 no . .
C7 H15 0.960 no . .
C8 H16 0.960 no . .
C8 H17 0.960 no . .
C8 H18 0.960 no . .
C9 H19 0.970 no . .
C9 H20 0.970 no . .
C11 H21 0.930 no . .
C14 H22 0.930 no . .
C15 H23 0.930 no . .
C17 H24 0.930 no . .
C18 H25 0.930 no . .
C19 H26 0.930 no . .
C21 H27 0.970 no . .
C21 H28 0.970 no . .
C23 H29 0.960 no . .
C23 H30 0.960 no . .
C23 H31 0.960 no . .
C24 H32 0.960 no . .
C24 H33 0.960 no . .
C24 H34 0.960 no . .
C25 H35 0.960 no . .
C25 H36 0.960 no . .
C25 H37 0.960 no . .
C27 H38 0.960 no . .
C27 H39 0.960 no . .
C27 H40 0.960 no . .
C28 H41 0.960 no . .
C28 H42 0.960 no . .
C28 H43 0.960 no . .
C29 H44 0.960 no . .
C29 H45 0.960 no . .
C29 H46 0.960 no . .
C31 H47 0.930 no . .
C32 H48 0.930 no . .
C33 H49 0.930 no . .
C34 H50 0.930 no . .
C35 H51 0.930 no . .
C36 H52 0.930 no . .
C37 H53 0.930 no . .
C38 H54 0.930 no . .
C39 H55 0.930 no . .
C40 H56 0.970 no . .
C40 H57 0.970 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
Cl1 Mo1 Cl2 92.44(8) yes . . .
Cl1 Mo1 Cl3 175.65(7) yes . . .
Cl1 Mo1 P1 89.83(7) yes . . .
Cl1 Mo1 P2 88.94(8) yes . . .
Cl1 Mo1 N1 88.91(16) yes . . .
Cl2 Mo1 Cl3 91.49(8) yes . . .
Cl2 Mo1 P1 105.37(7) yes . . .
Cl2 Mo1 P2 99.27(7) yes . . .
Cl2 Mo1 N1 176.61(13) yes . . .
Cl3 Mo1 P1 87.34(8) yes . . .
Cl3 Mo1 P2 92.27(7) yes . . .
Cl3 Mo1 N1 87.27(17) yes . . .
P1 Mo1 P2 155.36(6) yes . . .
P1 Mo1 N1 77.74(14) yes . . .
P2 Mo1 N1 77.64(14) yes . . .
C30 Fe1 C31 41.5(4) yes . . .
C30 Fe1 C32 70.3(4) yes . . .
C30 Fe1 C33 69.7(4) yes . . .
C30 Fe1 C34 41.2(3) yes . . .
C30 Fe1 C35 105.3(3) yes . . .
C30 Fe1 C36 122.1(3) yes . . .
C30 Fe1 C37 159.4(3) yes . . .
C30 Fe1 C38 157.4(4) yes . . .
C30 Fe1 C39 120.4(4) yes . . .
C31 Fe1 C32 41.1(3) yes . . .
C31 Fe1 C33 68.2(4) yes . . .
C31 Fe1 C34 68.3(4) yes . . .
C31 Fe1 C35 119.9(3) yes . . .
C31 Fe1 C36 106.0(4) yes . . .
C31 Fe1 C37 123.4(4) yes . . .
C31 Fe1 C38 160.8(4) yes . . .
C31 Fe1 C39 156.1(3) yes . . .
C32 Fe1 C33 40.3(4) yes . . .
C32 Fe1 C34 68.8(4) yes . . .
C32 Fe1 C35 155.5(4) yes . . .
C32 Fe1 C36 120.2(4) yes . . .
C32 Fe1 C37 107.2(4) yes . . .
C32 Fe1 C38 124.8(3) yes . . .
C32 Fe1 C39 161.9(3) yes . . .
C33 Fe1 C34 41.0(4) yes . . .
C33 Fe1 C35 162.5(5) yes . . .
C33 Fe1 C36 156.3(4) yes . . .
C33 Fe1 C37 122.3(4) yes . . .
C33 Fe1 C38 109.8(4) yes . . .
C33 Fe1 C39 126.2(4) yes . . .
C34 Fe1 C35 124.5(4) yes . . .
C34 Fe1 C36 160.3(3) yes . . .
C34 Fe1 C37 158.4(3) yes . . .
C34 Fe1 C38 123.6(4) yes . . .
C34 Fe1 C39 108.7(4) yes . . .
C35 Fe1 C36 40.6(4) yes . . .
C35 Fe1 C37 68.1(4) yes . . .
C35 Fe1 C38 68.0(3) yes . . .
C35 Fe1 C39 40.8(3) yes . . .
C36 Fe1 C37 40.4(3) yes . . .
C36 Fe1 C38 67.8(4) yes . . .
C36 Fe1 C39 68.5(4) yes . . .
C37 Fe1 C38 40.2(4) yes . . .
C37 Fe1 C39 68.2(4) yes . . .
C38 Fe1 C39 40.6(3) yes . . .
Mo1 P1 C1 121.5(3) yes . . .
Mo1 P1 C5 122.57(19) yes . . .
Mo1 P1 C9 90.7(2) yes . . .
C1 P1 C5 108.9(3) yes . . .
C1 P1 C9 102.6(3) yes . . .
C5 P1 C9 104.2(4) yes . . .
Mo1 P2 C21 93.2(2) yes . . .
Mo1 P2 C22 121.68(17) yes . . .
Mo1 P2 C26 119.3(3) yes . . .
C21 P2 C22 105.4(4) yes . . .
C21 P2 C26 105.2(3) yes . . .
C22 P2 C26 108.3(3) yes . . .
Mo1 N1 C10 119.5(4) yes . . .
Mo1 N1 C20 121.2(4) yes . . .
C10 N1 C20 119.3(5) yes . . .
P1 C1 C2 108.9(4) yes . . .
P1 C1 C3 114.6(6) yes . . .
P1 C1 C4 108.5(4) yes . . .
C2 C1 C3 109.6(5) yes . . .
C2 C1 C4 108.0(7) yes . . .
C3 C1 C4 107.1(5) yes . . .
P1 C5 C6 109.8(6) yes . . .
P1 C5 C7 113.4(4) yes . . .
P1 C5 C8 107.5(5) yes . . .
C6 C5 C7 111.1(6) yes . . .
C6 C5 C8 107.8(5) yes . . .
C7 C5 C8 107.1(7) yes . . .
P1 C9 C10 113.6(5) yes . . .
N1 C10 C9 120.5(5) yes . . .
N1 C10 C11 121.3(6) yes . . .
C9 C10 C11 118.2(6) yes . . .
C10 C11 C12 121.5(7) yes . . .
C11 C12 C13 120.9(7) yes . . .
C11 C12 C19 116.4(5) yes . . .
C13 C12 C19 122.6(6) yes . . .
C12 C13 C14 120.7(5) yes . . .
C12 C13 C18 122.5(6) yes . . .
C14 C13 C18 116.8(5) yes . . .
C13 C14 C15 122.2(6) yes . . .
C14 C15 C16 120.3(7) yes . . .
C15 C16 C17 117.5(5) yes . . .
C15 C16 C30 121.2(7) yes . . .
C17 C16 C30 121.2(6) yes . . .
C16 C17 C18 121.4(6) yes . . .
C13 C18 C17 121.7(7) yes . . .
C12 C19 C20 119.9(6) yes . . .
N1 C20 C19 121.5(7) yes . . .
N1 C20 C21 118.7(5) yes . . .
C19 C20 C21 119.8(6) yes . . .
P2 C21 C20 112.3(5) yes . . .
P2 C22 C23 112.7(5) yes . . .
P2 C22 C24 108.2(6) yes . . .
P2 C22 C25 108.4(5) yes . . .
C23 C22 C24 111.2(6) yes . . .
C23 C22 C25 109.5(7) yes . . .
C24 C22 C25 106.6(5) yes . . .
P2 C26 C27 115.0(6) yes . . .
P2 C26 C28 108.9(4) yes . . .
P2 C26 C29 108.3(4) yes . . .
C27 C26 C28 109.4(5) yes . . .
C27 C26 C29 106.3(5) yes . . .
C28 C26 C29 108.7(7) yes . . .
Fe1 C30 C16 123.1(6) yes . . .
Fe1 C30 C31 69.6(5) yes . . .
Fe1 C30 C34 70.4(5) yes . . .
C16 C30 C31 127.4(6) yes . . .
C16 C30 C34 126.5(8) yes . . .
C31 C30 C34 106.1(6) yes . . .
Fe1 C31 C30 68.9(4) yes . . .
Fe1 C31 C32 68.8(5) yes . . .
C30 C31 C32 108.9(7) yes . . .
Fe1 C32 C31 70.1(4) yes . . .
Fe1 C32 C33 70.9(5) yes . . .
C31 C32 C33 108.1(8) yes . . .
Fe1 C33 C32 68.7(5) yes . . .
Fe1 C33 C34 69.7(5) yes . . .
C32 C33 C34 108.3(7) yes . . .
Fe1 C34 C30 68.4(6) yes . . .
Fe1 C34 C33 69.3(6) yes . . .
C30 C34 C33 108.4(8) yes . . .
Fe1 C35 C36 69.7(5) yes . . .
Fe1 C35 C39 69.5(4) yes . . .
C36 C35 C39 107.9(7) yes . . .
Fe1 C36 C35 69.7(6) yes . . .
Fe1 C36 C37 69.1(6) yes . . .
C35 C36 C37 107.7(7) yes . . .
Fe1 C37 C36 70.5(6) yes . . .
Fe1 C37 C38 70.2(6) yes . . .
C36 C37 C38 108.7(8) yes . . .
Fe1 C38 C37 69.6(5) yes . . .
Fe1 C38 C39 70.0(5) yes . . .
C37 C38 C39 108.7(6) yes . . .
Fe1 C39 C35 69.7(4) yes . . .
Fe1 C39 C38 69.4(4) yes . . .
C35 C39 C38 107.1(8) yes . . .
Cl4 C40 Cl5 117.4(10) yes . . .
C1 C2 H1 107.786 no . . .
C1 C2 H2 109.871 no . . .
C1 C2 H3 110.836 no . . .
H1 C2 H2 109.435 no . . .
H1 C2 H3 109.444 no . . .
H2 C2 H3 109.440 no . . .
C1 C3 H4 110.651 no . . .
C1 C3 H5 108.136 no . . .
C1 C3 H6 109.715 no . . .
H4 C3 H5 109.443 no . . .
H4 C3 H6 109.440 no . . .
H5 C3 H6 109.433 no . . .
C1 C4 H7 109.974 no . . .
C1 C4 H8 108.258 no . . .
C1 C4 H9 110.258 no . . .
H7 C4 H8 109.434 no . . .
H7 C4 H9 109.449 no . . .
H8 C4 H9 109.447 no . . .
C5 C6 H10 111.253 no . . .
C5 C6 H11 109.057 no . . .
C5 C6 H12 108.169 no . . .
H10 C6 H11 109.447 no . . .
H10 C6 H12 109.442 no . . .
H11 C6 H12 109.443 no . . .
C5 C7 H13 109.086 no . . .
C5 C7 H14 109.468 no . . .
C5 C7 H15 109.943 no . . .
H13 C7 H14 109.439 no . . .
H13 C7 H15 109.440 no . . .
H14 C7 H15 109.450 no . . .
C5 C8 H16 110.841 no . . .
C5 C8 H17 109.391 no . . .
C5 C8 H18 108.273 no . . .
H16 C8 H17 109.440 no . . .
H16 C8 H18 109.436 no . . .
H17 C8 H18 109.436 no . . .
P1 C9 H19 118.148 no . . .
P1 C9 H20 118.546 no . . .
C10 C9 H19 98.850 no . . .
C10 C9 H20 98.933 no . . .
H19 C9 H20 105.435 no . . .
C10 C11 H21 119.016 no . . .
C12 C11 H21 119.450 no . . .
C13 C14 H22 118.055 no . . .
C15 C14 H22 119.736 no . . .
C14 C15 H23 120.733 no . . .
C16 C15 H23 119.004 no . . .
C16 C17 H24 117.865 no . . .
C18 C17 H24 120.712 no . . .
C13 C18 H25 118.765 no . . .
C17 C18 H25 119.497 no . . .
C12 C19 H26 119.727 no . . .
C20 C19 H26 120.323 no . . .
P2 C21 H27 117.949 no . . .
P2 C21 H28 118.454 no . . .
C20 C21 H27 99.370 no . . .
C20 C21 H28 100.131 no . . .
H27 C21 H28 105.614 no . . .
C22 C23 H29 108.626 no . . .
C22 C23 H30 109.543 no . . .
C22 C23 H31 110.329 no . . .
H29 C23 H30 109.438 no . . .
H29 C23 H31 109.446 no . . .
H30 C23 H31 109.440 no . . .
C22 C24 H32 109.678 no . . .
C22 C24 H33 108.288 no . . .
C22 C24 H34 110.526 no . . .
H32 C24 H33 109.441 no . . .
H32 C24 H34 109.439 no . . .
H33 C24 H34 109.447 no . . .
C22 C25 H35 109.992 no . . .
C22 C25 H36 109.034 no . . .
C22 C25 H37 109.476 no . . .
H35 C25 H36 109.440 no . . .
H35 C25 H37 109.442 no . . .
H36 C25 H37 109.442 no . . .
C26 C27 H38 110.119 no . . .
C26 C27 H39 108.190 no . . .
C26 C27 H40 110.197 no . . .
H38 C27 H39 109.438 no . . .
H38 C27 H40 109.440 no . . .
H39 C27 H40 109.435 no . . .
C26 C28 H41 109.654 no . . .
C26 C28 H42 108.989 no . . .
C26 C28 H43 109.863 no . . .
H41 C28 H42 109.444 no . . .
H41 C28 H43 109.438 no . . .
H42 C28 H43 109.438 no . . .
C26 C29 H44 109.006 no . . .
C26 C29 H45 109.743 no . . .
C26 C29 H46 109.751 no . . .
H44 C29 H45 109.438 no . . .
H44 C29 H46 109.446 no . . .
H45 C29 H46 109.441 no . . .
Fe1 C31 H47 127.784 no . . .
C30 C31 H47 126.113 no . . .
C32 C31 H47 124.966 no . . .
Fe1 C32 H48 126.779 no . . .
C31 C32 H48 126.650 no . . .
C33 C32 H48 125.152 no . . .
Fe1 C33 H49 126.696 no . . .
C32 C33 H49 124.942 no . . .
C34 C33 H49 126.771 no . . .
Fe1 C34 H50 126.945 no . . .
C30 C34 H50 125.658 no . . .
C33 C34 H50 125.959 no . . .
Fe1 C35 H51 122.388 no . . .
C36 C35 H51 126.049 no . . .
C39 C35 H51 125.878 no . . .
Fe1 C36 H52 130.621 no . . .
C35 C36 H52 126.515 no . . .
C37 C36 H52 125.604 no . . .
Fe1 C37 H53 124.055 no . . .
C36 C37 H53 125.381 no . . .
C38 C37 H53 125.914 no . . .
Fe1 C38 H54 127.457 no . . .
C37 C38 H54 124.733 no . . .
C39 C38 H54 126.548 no . . .
Fe1 C39 H55 126.085 no . . .
C35 C39 H55 128.230 no . . .
C38 C39 H55 124.703 no . . .
Cl4 C40 H56 104.600 no . . .
Cl4 C40 H57 102.313 no . . .
Cl5 C40 H56 113.194 no . . .
Cl5 C40 H57 109.561 no . . .
H56 C40 H57 109.036 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
Cl1 Mo1 P1 C1 14.31(8) no . . . .
Cl1 Mo1 P1 C5 -133.05(10) no . . . .
Cl1 Mo1 P1 C9 119.60(8) no . . . .
Cl1 Mo1 P2 C21 -59.62(8) no . . . .
Cl1 Mo1 P2 C22 50.74(10) no . . . .
Cl1 Mo1 P2 C26 -169.04(8) no . . . .
Cl1 Mo1 N1 C10 -113.7(4) no . . . .
Cl1 Mo1 N1 C20 68.1(4) no . . . .
Cl2 Mo1 P1 C1 106.79(10) no . . . .
Cl2 Mo1 P1 C5 -40.57(13) no . . . .
Cl2 Mo1 P1 C9 -147.92(9) no . . . .
Cl2 Mo1 P2 C21 -151.91(9) no . . . .
Cl2 Mo1 P2 C22 -41.56(12) no . . . .
Cl2 Mo1 P2 C26 98.66(10) no . . . .
Cl3 Mo1 P1 C1 -162.40(8) no . . . .
Cl3 Mo1 P1 C5 50.24(10) no . . . .
Cl3 Mo1 P1 C9 -57.11(8) no . . . .
Cl3 Mo1 P2 C21 116.21(8) no . . . .
Cl3 Mo1 P2 C22 -133.44(10) no . . . .
Cl3 Mo1 P2 C26 6.78(8) no . . . .
Cl3 Mo1 N1 C10 64.3(4) no . . . .
Cl3 Mo1 N1 C20 -114.0(4) no . . . .
P1 Mo1 P2 C21 27.6(3) no . . . .
P1 Mo1 P2 C22 138.00(17) no . . . .
P1 Mo1 P2 C26 -81.8(2) no . . . .
P2 Mo1 P1 C1 -72.8(3) no . . . .
P2 Mo1 P1 C5 139.89(16) no . . . .
P2 Mo1 P1 C9 32.5(3) no . . . .
P1 Mo1 N1 C10 -23.6(3) no . . . .
P1 Mo1 N1 C20 158.2(4) no . . . .
N1 Mo1 P1 C1 -74.61(18) no . . . .
N1 Mo1 P1 C5 138.03(19) no . . . .
N1 Mo1 P1 C9 30.68(17) no . . . .
P2 Mo1 N1 C10 157.2(4) no . . . .
P2 Mo1 N1 C20 -21.0(3) no . . . .
N1 Mo1 P2 C21 29.50(17) no . . . .
N1 Mo1 P2 C22 139.86(18) no . . . .
N1 Mo1 P2 C26 -79.92(17) no . . . .
C30 Fe1 C31 C30 -0.0(3) no . . . .
C30 Fe1 C31 C32 121.5(6) no . . . .
C31 Fe1 C30 C16 122.1(8) no . . . .
C31 Fe1 C30 C31 -0.0(3) no . . . .
C31 Fe1 C30 C34 -116.6(5) no . . . .
C30 Fe1 C32 C31 -36.9(4) no . . . .
C30 Fe1 C32 C33 81.5(4) no . . . .
C32 Fe1 C30 C16 158.6(7) no . . . .
C32 Fe1 C30 C31 36.6(4) no . . . .
C32 Fe1 C30 C34 -80.0(4) no . . . .
C30 Fe1 C33 C32 -83.1(4) no . . . .
C30 Fe1 C33 C34 37.1(4) no . . . .
C33 Fe1 C30 C16 -158.3(7) no . . . .
C33 Fe1 C30 C31 79.6(4) no . . . .
C33 Fe1 C30 C34 -37.0(4) no . . . .
C30 Fe1 C34 C30 -0.0(3) no . . . .
C30 Fe1 C34 C33 -120.8(6) no . . . .
C34 Fe1 C30 C16 -121.4(8) no . . . .
C34 Fe1 C30 C31 116.6(5) no . . . .
C34 Fe1 C30 C34 0.0(4) no . . . .
C30 Fe1 C35 C36 121.8(4) no . . . .
C30 Fe1 C35 C39 -119.0(4) no . . . .
C35 Fe1 C30 C16 4.0(7) no . . . .
C35 Fe1 C30 C31 -118.1(3) no . . . .
C35 Fe1 C30 C34 125.4(3) no . . . .
C30 Fe1 C36 C35 -75.4(4) no . . . .
C30 Fe1 C36 C37 165.5(3) no . . . .
C36 Fe1 C30 C16 44.7(7) no . . . .
C36 Fe1 C30 C31 -77.3(4) no . . . .
C36 Fe1 C30 C34 166.1(3) no . . . .
C30 Fe1 C37 C36 -37.1(9) no . . . .
C30 Fe1 C37 C38 -156.3(6) no . . . .
C37 Fe1 C30 C16 72.2(10) no . . . .
C37 Fe1 C30 C31 -49.9(8) no . . . .
C37 Fe1 C30 C34 -166.5(6) no . . . .
C30 Fe1 C38 C37 158.4(6) no . . . .
C30 Fe1 C38 C39 38.5(9) no . . . .
C38 Fe1 C30 C16 -65.5(10) no . . . .
C38 Fe1 C30 C31 172.4(6) no . . . .
C38 Fe1 C30 C34 55.9(8) no . . . .
C30 Fe1 C39 C35 77.9(5) no . . . .
C30 Fe1 C39 C38 -163.9(3) no . . . .
C39 Fe1 C30 C16 -37.5(7) no . . . .
C39 Fe1 C30 C31 -159.6(3) no . . . .
C39 Fe1 C30 C34 83.9(4) no . . . .
C31 Fe1 C32 C31 -0.0(5) no . . . .
C31 Fe1 C32 C33 118.4(8) no . . . .
C32 Fe1 C31 C30 -121.5(8) no . . . .
C32 Fe1 C31 C32 0.0(5) no . . . .
C31 Fe1 C33 C32 -38.5(4) no . . . .
C31 Fe1 C33 C34 81.7(4) no . . . .
C33 Fe1 C31 C30 -83.6(5) no . . . .
C33 Fe1 C31 C32 37.8(4) no . . . .
C31 Fe1 C34 C30 39.6(3) no . . . .
C31 Fe1 C34 C33 -81.2(4) no . . . .
C34 Fe1 C31 C30 -39.3(3) no . . . .
C34 Fe1 C31 C32 82.1(4) no . . . .
C31 Fe1 C35 C36 79.4(5) no . . . .
C31 Fe1 C35 C39 -161.4(4) no . . . .
C35 Fe1 C31 C30 79.0(5) no . . . .
C35 Fe1 C31 C32 -159.5(4) no . . . .
C31 Fe1 C36 C35 -117.6(3) no . . . .
C31 Fe1 C36 C37 123.3(3) no . . . .
C36 Fe1 C31 C30 120.7(4) no . . . .
C36 Fe1 C31 C32 -117.8(4) no . . . .
C31 Fe1 C37 C36 -74.5(4) no . . . .
C31 Fe1 C37 C38 166.3(3) no . . . .
C37 Fe1 C31 C30 161.2(3) no . . . .
C37 Fe1 C31 C32 -77.4(5) no . . . .
C31 Fe1 C39 C35 43.1(12) no . . . .
C31 Fe1 C39 C38 161.3(9) no . . . .
C39 Fe1 C31 C30 48.0(11) no . . . .
C39 Fe1 C31 C32 169.5(8) no . . . .
C32 Fe1 C33 C32 0.0(4) no . . . .
C32 Fe1 C33 C34 120.2(7) no . . . .
C33 Fe1 C32 C31 -118.4(8) no . . . .
C33 Fe1 C32 C33 0.0(4) no . . . .
C32 Fe1 C34 C30 83.9(4) no . . . .
C32 Fe1 C34 C33 -36.9(3) no . . . .
C34 Fe1 C32 C31 -80.9(5) no . . . .
C34 Fe1 C32 C33 37.5(4) no . . . .
C32 Fe1 C35 C36 45.8(11) no . . . .
C32 Fe1 C35 C39 165.0(8) no . . . .
C35 Fe1 C32 C31 46.9(12) no . . . .
C35 Fe1 C32 C33 165.3(8) no . . . .
C32 Fe1 C36 C35 -159.9(3) no . . . .
C32 Fe1 C36 C37 81.0(4) no . . . .
C36 Fe1 C32 C31 79.5(5) no . . . .
C36 Fe1 C32 C33 -162.1(4) no . . . .
C32 Fe1 C37 C36 -116.6(4) no . . . .
C32 Fe1 C37 C38 124.1(3) no . . . .
C37 Fe1 C32 C31 121.5(4) no . . . .
C37 Fe1 C32 C33 -120.1(4) no . . . .
C32 Fe1 C38 C37 -74.5(5) no . . . .
C32 Fe1 C38 C39 165.5(4) no . . . .
C38 Fe1 C32 C31 162.2(4) no . . . .
C38 Fe1 C32 C33 -79.4(6) no . . . .
C33 Fe1 C34 C30 120.8(7) no . . . .
C33 Fe1 C34 C33 0.0(5) no . . . .
C34 Fe1 C33 C32 -120.2(7) no . . . .
C34 Fe1 C33 C34 0.0(4) no . . . .
C33 Fe1 C36 C35 170.5(8) no . . . .
C33 Fe1 C36 C37 51.4(10) no . . . .
C36 Fe1 C33 C32 41.4(10) no . . . .
C36 Fe1 C33 C34 161.6(7) no . . . .
C33 Fe1 C37 C36 -158.2(4) no . . . .
C33 Fe1 C37 C38 82.6(5) no . . . .
C37 Fe1 C33 C32 78.1(5) no . . . .
C37 Fe1 C33 C34 -161.7(3) no . . . .
C33 Fe1 C38 C37 -117.1(4) no . . . .
C33 Fe1 C38 C39 123.0(4) no . . . .
C38 Fe1 C33 C32 121.0(4) no . . . .
C38 Fe1 C33 C34 -118.8(4) no . . . .
C33 Fe1 C39 C35 163.9(4) no . . . .
C33 Fe1 C39 C38 -77.9(6) no . . . .
C39 Fe1 C33 C32 163.5(4) no . . . .
C39 Fe1 C33 C34 -76.3(5) no . . . .
C34 Fe1 C35 C36 162.4(3) no . . . .
C34 Fe1 C35 C39 -78.3(5) no . . . .
C35 Fe1 C34 C30 -72.6(5) no . . . .
C35 Fe1 C34 C33 166.6(3) no . . . .
C34 Fe1 C37 C36 167.7(7) no . . . .
C34 Fe1 C37 C38 48.4(9) no . . . .
C37 Fe1 C34 C30 167.1(7) no . . . .
C37 Fe1 C34 C33 46.3(10) no . . . .
C34 Fe1 C38 C37 -160.7(3) no . . . .
C34 Fe1 C38 C39 79.3(4) no . . . .
C38 Fe1 C34 C30 -157.5(3) no . . . .
C38 Fe1 C34 C33 81.7(4) no . . . .
C34 Fe1 C39 C35 121.6(4) no . . . .
C34 Fe1 C39 C38 -120.2(4) no . . . .
C39 Fe1 C34 C30 -115.1(3) no . . . .
C39 Fe1 C34 C33 124.1(3) no . . . .
C35 Fe1 C36 C35 0.0(4) no . . . .
C35 Fe1 C36 C37 -119.1(6) no . . . .
C36 Fe1 C35 C36 0.0(4) no . . . .
C36 Fe1 C35 C39 119.2(6) no . . . .
C35 Fe1 C37 C36 37.8(3) no . . . .
C35 Fe1 C37 C38 -81.5(4) no . . . .
C37 Fe1 C35 C36 -37.6(3) no . . . .
C37 Fe1 C35 C39 81.6(4) no . . . .
C35 Fe1 C38 C37 81.6(4) no . . . .
C35 Fe1 C38 C39 -38.4(4) no . . . .
C38 Fe1 C35 C36 -81.1(4) no . . . .
C38 Fe1 C35 C39 38.2(4) no . . . .
C35 Fe1 C39 C35 0.0(5) no . . . .
C35 Fe1 C39 C38 118.2(8) no . . . .
C39 Fe1 C35 C36 -119.2(7) no . . . .
C39 Fe1 C35 C39 0.0(5) no . . . .
C36 Fe1 C37 C36 0.0(4) no . . . .
C36 Fe1 C37 C38 -119.3(5) no . . . .
C37 Fe1 C36 C35 119.1(6) no . . . .
C37 Fe1 C36 C37 0.0(4) no . . . .
C36 Fe1 C38 C37 37.6(3) no . . . .
C36 Fe1 C38 C39 -82.3(4) no . . . .
C38 Fe1 C36 C35 81.7(4) no . . . .
C38 Fe1 C36 C37 -37.4(3) no . . . .
C36 Fe1 C39 C35 -37.6(4) no . . . .
C36 Fe1 C39 C38 80.6(4) no . . . .
C39 Fe1 C36 C35 37.8(3) no . . . .
C39 Fe1 C36 C37 -81.3(4) no . . . .
C37 Fe1 C38 C37 0.0(3) no . . . .
C37 Fe1 C38 C39 -119.9(5) no . . . .
C38 Fe1 C37 C36 119.3(5) no . . . .
C38 Fe1 C37 C38 0.0(3) no . . . .
C37 Fe1 C39 C35 -81.2(4) no . . . .
C37 Fe1 C39 C38 37.0(4) no . . . .
C39 Fe1 C37 C36 81.9(3) no . . . .
C39 Fe1 C37 C38 -37.3(3) no . . . .
C38 Fe1 C39 C35 -118.2(7) no . . . .
C38 Fe1 C39 C38 -0.0(4) no . . . .
C39 Fe1 C38 C37 119.9(6) no . . . .
C39 Fe1 C38 C39 0.0(4) no . . . .
Mo1 P1 C1 C2 -69.0(4) no . . . .
Mo1 P1 C1 C3 167.92(19) no . . . .
Mo1 P1 C1 C4 48.3(5) no . . . .
Mo1 P1 C5 C6 98.9(3) no . . . .
Mo1 P1 C5 C7 -136.2(3) no . . . .
Mo1 P1 C5 C8 -18.1(5) no . . . .
Mo1 P1 C9 C10 -41.3(3) no . . . .
C1 P1 C5 C6 -52.0(4) no . . . .
C1 P1 C5 C7 72.9(5) no . . . .
C1 P1 C5 C8 -169.0(4) no . . . .
C5 P1 C1 C2 82.3(5) no . . . .
C5 P1 C1 C3 -40.8(4) no . . . .
C5 P1 C1 C4 -160.4(4) no . . . .
C1 P1 C9 C10 81.2(4) no . . . .
C9 P1 C1 C2 -167.7(4) no . . . .
C9 P1 C1 C3 69.2(4) no . . . .
C9 P1 C1 C4 -50.4(5) no . . . .
C5 P1 C9 C10 -165.3(4) no . . . .
C9 P1 C5 C6 -160.9(3) no . . . .
C9 P1 C5 C7 -36.1(4) no . . . .
C9 P1 C5 C8 82.1(4) no . . . .
Mo1 P2 C21 C20 -40.9(3) no . . . .
Mo1 P2 C22 C23 -143.7(3) no . . . .
Mo1 P2 C22 C24 93.0(3) no . . . .
Mo1 P2 C22 C25 -22.3(5) no . . . .
Mo1 P2 C26 C27 174.4(2) no . . . .
Mo1 P2 C26 C28 -62.5(5) no . . . .
Mo1 P2 C26 C29 55.6(4) no . . . .
C21 P2 C22 C23 -39.9(4) no . . . .
C21 P2 C22 C24 -163.2(3) no . . . .
C21 P2 C22 C25 81.5(4) no . . . .
C22 P2 C21 C20 -165.0(3) no . . . .
C21 P2 C26 C27 71.7(4) no . . . .
C21 P2 C26 C28 -165.2(4) no . . . .
C21 P2 C26 C29 -47.1(5) no . . . .
C26 P2 C21 C20 80.7(4) no . . . .
C22 P2 C26 C27 -40.6(4) no . . . .
C22 P2 C26 C28 82.5(5) no . . . .
C22 P2 C26 C29 -159.4(4) no . . . .
C26 P2 C22 C23 72.3(4) no . . . .
C26 P2 C22 C24 -51.1(4) no . . . .
C26 P2 C22 C25 -166.3(4) no . . . .
Mo1 N1 C10 C9 2.5(8) no . . . .
Mo1 N1 C10 C11 -176.3(4) no . . . .
Mo1 N1 C20 C19 177.5(4) no . . . .
Mo1 N1 C20 C21 -0.7(7) no . . . .
C10 N1 C20 C19 -0.8(9) no . . . .
C10 N1 C20 C21 -178.9(5) no . . . .
C20 N1 C10 C9 -179.2(5) no . . . .
C20 N1 C10 C11 1.9(9) no . . . .
P1 C9 C10 N1 33.4(7) no . . . .
P1 C9 C10 C11 -147.7(4) no . . . .
N1 C10 C11 C12 -2.2(10) no . . . .
C9 C10 C11 C12 179.0(5) no . . . .
C10 C11 C12 C13 177.2(6) no . . . .
C10 C11 C12 C19 1.1(9) no . . . .
C11 C12 C13 C14 24.8(10) no . . . .
C11 C12 C13 C18 -152.9(6) no . . . .
C11 C12 C19 C20 0.0(9) no . . . .
C13 C12 C19 C20 -176.0(6) no . . . .
C19 C12 C13 C14 -159.3(6) no . . . .
C19 C12 C13 C18 22.9(10) no . . . .
C12 C13 C14 C15 -176.1(6) no . . . .
C12 C13 C18 C17 174.8(6) no . . . .
C14 C13 C18 C17 -3.1(11) no . . . .
C18 C13 C14 C15 1.8(11) no . . . .
C13 C14 C15 C16 0.6(12) no . . . .
C14 C15 C16 C17 -1.8(12) no . . . .
C14 C15 C16 C30 174.5(7) no . . . .
C15 C16 C17 C18 0.6(12) no . . . .
C15 C16 C30 Fe1 -96.3(8) no . . . .
C15 C16 C30 C31 -7.7(13) no . . . .
C15 C16 C30 C34 174.6(7) no . . . .
C17 C16 C30 Fe1 79.8(10) no . . . .
C17 C16 C30 C31 168.4(7) no . . . .
C17 C16 C30 C34 -9.3(13) no . . . .
C30 C16 C17 C18 -175.6(7) no . . . .
C16 C17 C18 C13 1.9(12) no . . . .
C12 C19 C20 N1 -0.2(10) no . . . .
C12 C19 C20 C21 177.9(5) no . . . .
N1 C20 C21 P2 33.8(7) no . . . .
C19 C20 C21 P2 -144.4(5) no . . . .
Fe1 C30 C31 Fe1 0.00(4) no . . . .
Fe1 C30 C31 C32 -57.2(5) no . . . .
Fe1 C30 C34 Fe1 -0.00(3) no . . . .
Fe1 C30 C34 C33 57.9(5) no . . . .
C16 C30 C31 Fe1 -116.7(9) no . . . .
C16 C30 C31 C32 -174.0(7) no . . . .
C16 C30 C34 Fe1 117.3(8) no . . . .
C16 C30 C34 C33 175.2(7) no . . . .
C31 C30 C34 Fe1 -60.8(6) no . . . .
C31 C30 C34 C33 -2.9(9) no . . . .
C34 C30 C31 Fe1 61.3(6) no . . . .
C34 C30 C31 C32 4.1(9) no . . . .
Fe1 C31 C32 Fe1 0.00(5) no . . . .
Fe1 C31 C32 C33 -61.0(5) no . . . .
C30 C31 C32 Fe1 57.3(6) no . . . .
C30 C31 C32 C33 -3.7(10) no . . . .
Fe1 C32 C33 Fe1 0.00(4) no . . . .
Fe1 C32 C33 C34 -58.6(6) no . . . .
C31 C32 C33 Fe1 60.5(7) no . . . .
C31 C32 C33 C34 1.9(11) no . . . .
Fe1 C33 C34 Fe1 0.00(3) no . . . .
Fe1 C33 C34 C30 -57.3(6) no . . . .
C32 C33 C34 Fe1 58.0(7) no . . . .
C32 C33 C34 C30 0.7(11) no . . . .
Fe1 C35 C36 Fe1 0.00(3) no . . . .
Fe1 C35 C36 C37 59.0(5) no . . . .
Fe1 C35 C39 Fe1 0.00(5) no . . . .
Fe1 C35 C39 C38 -59.7(5) no . . . .
C36 C35 C39 Fe1 59.3(6) no . . . .
C36 C35 C39 C38 -0.4(10) no . . . .
C39 C35 C36 Fe1 -59.2(6) no . . . .
C39 C35 C36 C37 -0.2(10) no . . . .
Fe1 C36 C37 Fe1 0.00(3) no . . . .
Fe1 C36 C37 C38 60.1(6) no . . . .
C35 C36 C37 Fe1 -59.3(7) no . . . .
C35 C36 C37 C38 0.7(10) no . . . .
Fe1 C37 C38 Fe1 0.00(3) no . . . .
Fe1 C37 C38 C39 59.3(6) no . . . .
C36 C37 C38 Fe1 -60.2(7) no . . . .
C36 C37 C38 C39 -1.0(10) no . . . .
Fe1 C38 C39 Fe1 0.00(5) no . . . .
Fe1 C38 C39 C35 59.8(5) no . . . .
C37 C38 C39 Fe1 -59.0(7) no . . . .
C37 C38 C39 C35 0.8(10) 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
Cl1 C2 3.538(7) no . .
Cl1 C4 3.504(7) no . .
Cl1 C21 3.437(5) no . .
Cl1 C25 3.220(7) no . .
Cl3 C8 3.225(7) no . .
Cl3 C9 3.316(6) no . .
Cl3 C10 3.510(6) no . .
Cl3 C28 3.432(7) no . .
Cl3 C29 3.480(7) no . .
N1 C4 3.410(7) no . .
N1 C12 2.808(6) no . .
N1 C29 3.444(8) no . .
C1 C6 3.356(10) no . .
C1 C10 3.559(8) no . .
C2 C6 3.347(12) no . .
C3 C5 3.352(9) no . .
C3 C6 3.545(8) no . .
C3 C7 3.317(12) no . .
C3 C9 3.453(8) no . .
C4 C9 3.116(11) no . .
C4 C10 3.102(9) no . .
C7 C9 3.138(10) no . .
C8 C9 3.531(8) no . .
C10 C19 2.733(9) no . .
C11 C14 2.934(7) no . .
C11 C20 2.721(10) no . .
C13 C16 2.833(7) no . .
C14 C17 2.739(9) no . .
C15 C18 2.752(10) no . .
C15 C31 3.063(9) no . .
C16 C35 3.443(13) no . .
C17 C34 3.040(9) no . .
C18 C19 3.019(8) no . .
C20 C29 3.136(9) no . .
C21 C23 3.191(11) no . .
C21 C25 3.574(9) no . .
C21 C27 3.554(8) no . .
C21 C29 3.154(11) no . .
C22 C27 3.351(10) no . .
C23 C27 3.284(13) no . .
C24 C26 3.319(11) no . .
C24 C27 3.505(9) no . .
C24 C28 3.290(13) no . .
Cl1 C11 3.596(7) no . 2_554
Cl3 C18 3.561(7) no . 4_454
C2 C9 3.488(11) no . 2_554
C9 C2 3.488(11) no . 2_555
C11 Cl1 3.596(7) no . 2_555
C18 Cl3 3.561(7) no . 4_555
C18 C28 3.457(12) no . 4_555
C18 C40 3.579(14) no . .
C28 C18 3.457(12) no . 4_454
C28 C31 3.536(9) no . 3_454
C28 C32 3.528(10) no . 3_454
C31 C28 3.536(9) no . 3_546
C32 C28 3.528(10) no . 3_546
C40 C18 3.579(14) no . .
Mo1 H8 3.5174 no . .
Mo1 H18 3.4488 no . .
Mo1 H19 3.4555 no . .
Mo1 H27 3.4904 no . .
Mo1 H36 3.3758 no . .
Mo1 H42 3.5990 no . .
Mo1 H45 3.5369 no . .
Cl1 H2 2.6928 no . .
Cl1 H8 2.6318 no . .
Cl1 H27 2.9581 no . .
Cl1 H35 2.6932 no . .
Cl1 H36 2.9074 no . .
Cl2 H18 3.1529 no . .
Cl2 H32 3.5320 no . .
Cl2 H36 2.9779 no . .
Cl3 H17 2.5769 no . .
Cl3 H18 3.0444 no . .
Cl3 H19 2.8080 no . .
Cl3 H42 2.5669 no . .
Cl3 H45 2.6342 no . .
P1 H1 2.9406 no . .
P1 H2 2.8903 no . .
P1 H4 3.0418 no . .
P1 H5 3.0000 no . .
P1 H8 2.8419 no . .
P1 H9 2.9471 no . .
P1 H10 2.9220 no . .
P1 H11 2.9652 no . .
P1 H13 3.0474 no . .
P1 H14 2.9817 no . .
P1 H17 2.8834 no . .
P1 H18 2.8647 no . .
P2 H30 2.9809 no . .
P2 H31 3.0132 no . .
P2 H32 2.8947 no . .
P2 H33 2.9462 no . .
P2 H35 2.9530 no . .
P2 H36 2.8656 no . .
P2 H39 2.9964 no . .
P2 H40 3.0630 no . .
P2 H41 2.9595 no . .
P2 H42 2.8442 no . .
P2 H45 2.8985 no . .
P2 H46 2.9493 no . .
N1 H8 2.8975 no . .
N1 H9 3.1600 no . .
N1 H19 2.7939 no . .
N1 H20 3.1284 no . .
N1 H21 3.2046 no . .
N1 H26 3.2281 no . .
N1 H27 2.7947 no . .
N1 H28 3.1500 no . .
N1 H45 2.9113 no . .
N1 H46 3.2492 no . .
C1 H10 3.5316 no . .
C1 H11 2.9313 no . .
C1 H13 3.3007 no . .
C1 H20 2.9813 no . .
C2 H4 3.3512 no . .
C2 H5 2.6920 no . .
C2 H6 2.6594 no . .
C2 H7 2.6435 no . .
C2 H8 2.6641 no . .
C2 H9 3.3340 no . .
C2 H10 3.2039 no . .
C2 H11 2.8394 no . .
C3 H1 2.6825 no . .
C3 H2 3.3408 no . .
C3 H3 2.6957 no . .
C3 H7 2.6395 no . .
C3 H8 3.2838 no . .
C3 H9 2.6335 no . .
C3 H11 2.8794 no . .
C3 H13 2.6015 no . .
C3 H20 3.1258 no . .
C4 H1 3.3117 no . .
C4 H2 2.6911 no . .
C4 H3 2.6724 no . .
C4 H4 2.6392 no . .
C4 H5 3.2841 no . .
C4 H6 2.6334 no . .
C4 H20 3.0858 no . .
C5 H1 3.3188 no . .
C5 H4 3.5173 no . .
C5 H5 2.9110 no . .
C5 H19 3.1156 no . .
C5 H20 3.3415 no . .
C6 H1 2.6207 no . .
C6 H5 2.8642 no . .
C6 H13 2.7070 no . .
C6 H14 3.3514 no . .
C6 H15 2.7217 no . .
C6 H16 2.6708 no . .
C6 H17 3.3064 no . .
C6 H18 2.6193 no . .
C7 H4 3.1570 no . .
C7 H5 2.8121 no . .
C7 H10 3.3666 no . .
C7 H11 2.7153 no . .
C7 H12 2.6751 no . .
C7 H16 2.6446 no . .
C7 H17 2.6547 no . .
C7 H18 3.3013 no . .
C7 H19 3.1842 no . .
C7 H20 3.1269 no . .
C8 H10 2.6724 no . .
C8 H11 3.3050 no . .
C8 H12 2.6209 no . .
C8 H13 3.3051 no . .
C8 H14 2.6632 no . .
C8 H15 2.6257 no . .
C8 H19 3.3137 no . .
C9 H4 3.0712 no . .
C9 H8 3.2811 no . .
C9 H9 2.6829 no . .
C9 H13 3.3266 no . .
C9 H14 2.6727 no . .
C9 H17 3.1313 no . .
C9 H21 2.6061 no . .
C10 H8 2.9764 no . .
C10 H9 2.5478 no . .
C10 H45 3.4694 no . .
C11 H9 2.8580 no . .
C11 H19 2.7598 no . .
C11 H20 2.3639 no . .
C11 H22 2.6312 no . .
C11 H26 3.2154 no . .
C12 H22 2.6141 no . .
C12 H25 2.6650 no . .
C13 H21 2.6332 no . .
C13 H23 3.2663 no . .
C13 H24 3.2557 no . .
C13 H26 2.7027 no . .
C14 H21 2.6387 no . .
C14 H25 3.2021 no . .
C15 H24 3.2142 no . .
C15 H47 2.9230 no . .
C15 H51 3.5018 no . .
C16 H22 3.2540 no . .
C16 H25 3.2447 no . .
C16 H47 2.9020 no . .
C16 H50 2.8742 no . .
C16 H51 3.0899 no . .
C17 H23 3.2194 no . .
C17 H50 2.8912 no . .
C17 H51 3.3295 no . .
C18 H22 3.1987 no . .
C18 H26 2.7645 no . .
C19 H21 3.2182 no . .
C19 H25 2.7179 no . .
C19 H27 2.8379 no . .
C19 H28 2.4289 no . .
C19 H46 2.8724 no . .
C20 H8 3.5021 no . .
C20 H45 2.9752 no . .
C20 H46 2.6161 no . .
C21 H26 2.6781 no . .
C21 H30 3.3270 no . .
C21 H31 2.7850 no . .
C21 H35 3.2156 no . .
C21 H39 3.1348 no . .
C21 H45 3.3178 no . .
C21 H46 2.7169 no . .
C22 H27 3.1543 no . .
C22 H28 3.3764 no . .
C22 H39 3.4582 no . .
C22 H40 2.9612 no . .
C22 H41 3.3347 no . .
C23 H27 3.2712 no . .
C23 H28 3.1798 no . .
C23 H32 3.3498 no . .
C23 H33 2.7041 no . .
C23 H34 2.7273 no . .
C23 H35 2.6602 no . .
C23 H36 3.3055 no . .
C23 H37 2.6707 no . .
C23 H39 3.0768 no . .
C23 H40 2.8295 no . .
C24 H29 2.6719 no . .
C24 H30 2.7289 no . .
C24 H31 3.3617 no . .
C24 H35 3.3150 no . .
C24 H36 2.6308 no . .
C24 H37 2.6237 no . .
C24 H40 2.8592 no . .
C24 H41 2.5832 no . .
C25 H27 3.3619 no . .
C25 H29 2.6524 no . .
C25 H30 3.3117 no . .
C25 H31 2.6631 no . .
C25 H32 2.6481 no . .
C25 H33 3.2974 no . .
C25 H34 2.6517 no . .
C26 H28 3.0545 no . .
C26 H30 3.2190 no . .
C26 H32 3.4703 no . .
C26 H33 2.8654 no . .
C27 H28 3.2603 no . .
C27 H30 2.5299 no . .
C27 H33 2.8126 no . .
C27 H41 2.6702 no . .
C27 H42 3.3164 no . .
C27 H43 2.6729 no . .
C27 H44 2.6209 no . .
C27 H45 3.3070 no . .
C27 H46 2.6460 no . .
C28 H32 3.1305 no . .
C28 H33 2.7655 no . .
C28 H38 2.6787 no . .
C28 H39 3.3095 no . .
C28 H40 2.6813 no . .
C28 H44 2.6632 no . .
C28 H45 2.6901 no . .
C28 H46 3.3319 no . .
C29 H28 3.1252 no . .
C29 H38 2.6142 no . .
C29 H39 2.6321 no . .
C29 H40 3.3148 no . .
C29 H41 3.3361 no . .
C29 H42 2.6975 no . .
C29 H43 2.6439 no . .
C30 H23 2.6452 no . .
C30 H24 2.6177 no . .
C30 H48 3.2181 no . .
C30 H49 3.2180 no . .
C30 H51 3.2875 no . .
C31 H23 2.7517 no . .
C31 H49 3.1732 no . .
C31 H50 3.1868 no . .
C31 H52 3.4393 no . .
C32 H50 3.1863 no . .
C32 H53 3.3446 no . .
C33 H47 3.1705 no . .
C33 H54 3.4935 no . .
C34 H24 2.6975 no . .
C34 H47 3.1875 no . .
C34 H48 3.1871 no . .
C34 H55 3.4519 no . .
C35 H53 3.1730 no . .
C35 H54 3.1813 no . .
C36 H47 3.3898 no . .
C36 H54 3.1644 no . .
C36 H55 3.2012 no . .
C37 H48 3.3818 no . .
C37 H51 3.1729 no . .
C37 H55 3.1700 no . .
C38 H49 3.4840 no . .
C38 H51 3.1770 no . .
C38 H52 3.1654 no . .
C39 H50 3.4676 no . .
C39 H52 3.1947 no . .
C39 H53 3.1762 no . .
H1 H4 3.5702 no . .
H1 H5 2.5091 no . .
H1 H6 2.9234 no . .
H1 H7 3.5127 no . .
H1 H8 3.5338 no . .
H1 H10 2.4676 no . .
H1 H11 2.0660 no . .
H1 H12 3.4575 no . .
H2 H5 3.5634 no . .
H2 H6 3.5386 no . .
H2 H7 2.9348 no . .
H2 H8 2.5085 no . .
H2 H9 3.5785 no . .
H2 H10 3.3575 no . .
H2 H11 3.4221 no . .
H3 H4 3.5714 no . .
H3 H5 2.9755 no . .
H3 H6 2.4884 no . .
H3 H7 2.4663 no . .
H3 H8 2.9449 no . .
H3 H9 3.5517 no . .
H3 H11 3.4604 no . .
H4 H7 2.9197 no . .
H4 H8 3.5138 no . .
H4 H9 2.4569 no . .
H4 H11 3.5004 no . .
H4 H13 2.4308 no . .
H4 H14 3.2984 no . .
H4 H20 2.5125 no . .
H5 H7 3.5142 no . .
H5 H9 3.5097 no . .
H5 H10 3.4898 no . .
H5 H11 2.1205 no . .
H5 H12 3.4574 no . .
H5 H13 2.0523 no . .
H5 H14 3.3892 no . .
H5 H15 3.4463 no . .
H5 H20 3.5542 no . .
H6 H7 2.4571 no . .
H6 H8 3.5094 no . .
H6 H9 2.9091 no . .
H6 H11 3.4686 no . .
H6 H13 3.4295 no . .
H8 H20 3.4913 no . .
H9 H20 2.4594 no . .
H9 H21 3.0565 no . .
H10 H13 3.5945 no . .
H10 H15 3.5942 no . .
H10 H16 2.9636 no . .
H10 H17 3.5448 no . .
H10 H18 2.4605 no . .
H11 H13 2.5423 no . .
H11 H14 3.5809 no . .
H11 H15 3.0067 no . .
H11 H16 3.5424 no . .
H11 H18 3.5037 no . .
H12 H13 2.9430 no . .
H12 H14 3.5505 no . .
H12 H15 2.5153 no . .
H12 H16 2.4605 no . .
H12 H17 3.5061 no . .
H12 H18 2.8702 no . .
H13 H16 3.5176 no . .
H13 H17 3.5387 no . .
H13 H19 3.5927 no . .
H13 H20 3.0966 no . .
H14 H16 2.9353 no . .
H14 H17 2.4893 no . .
H14 H18 3.5394 no . .
H14 H19 2.5189 no . .
H14 H20 2.6067 no . .
H15 H16 2.4384 no . .
H15 H17 2.9048 no . .
H15 H18 3.5021 no . .
H17 H19 2.6832 no . .
H19 H21 2.8113 no . .
H20 H21 2.1607 no . .
H21 H22 2.1382 no . .
H22 H23 2.3277 no . .
H23 H47 2.3551 no . .
H24 H25 2.3132 no . .
H24 H50 2.2950 no . .
H24 H51 3.5562 no . .
H24 H55 3.5556 no . .
H25 H26 2.2470 no . .
H26 H27 2.9360 no . .
H26 H28 2.2485 no . .
H26 H46 3.0193 no . .
H27 H31 2.6588 no . .
H27 H35 2.7685 no . .
H28 H30 3.1043 no . .
H28 H31 2.7129 no . .
H28 H39 2.6202 no . .
H28 H45 3.5172 no . .
H28 H46 2.4839 no . .
H29 H32 3.5474 no . .
H29 H33 2.9379 no . .
H29 H34 2.5183 no . .
H29 H35 2.9285 no . .
H29 H36 3.5263 no . .
H29 H37 2.4852 no . .
H29 H40 3.3832 no . .
H30 H32 3.5926 no . .
H30 H33 2.5541 no . .
H30 H34 3.0240 no . .
H30 H35 3.5380 no . .
H30 H37 3.5459 no . .
H30 H38 3.3755 no . .
H30 H39 2.2991 no . .
H30 H40 2.0551 no . .
H31 H33 3.5905 no . .
H31 H34 3.5948 no . .
H31 H35 2.4853 no . .
H31 H36 3.5344 no . .
H31 H37 2.9479 no . .
H31 H39 3.3032 no . .
H31 H40 3.4755 no . .
H32 H35 3.5354 no . .
H32 H36 2.4497 no . .
H32 H37 2.9008 no . .
H32 H40 3.4775 no . .
H32 H41 2.4189 no . .
H32 H42 3.2689 no . .
H33 H36 3.5052 no . .
H33 H37 3.4998 no . .
H33 H38 3.4445 no . .
H33 H39 3.4093 no . .
H33 H40 2.0856 no . .
H33 H41 2.0139 no . .
H33 H42 3.3451 no . .
H33 H43 3.4036 no . .
H34 H35 3.5366 no . .
H34 H36 2.9124 no . .
H34 H37 2.4460 no . .
H34 H40 3.4437 no . .
H34 H41 3.3937 no . .
H38 H41 2.9539 no . .
H38 H42 3.5527 no . .
H38 H43 2.5066 no . .
H38 H44 2.4051 no . .
H38 H45 3.4982 no . .
H38 H46 2.8816 no . .
H39 H41 3.5398 no . .
H39 H43 3.5418 no . .
H39 H44 2.8977 no . .
H39 H45 3.5130 no . .
H39 H46 2.4510 no . .
H40 H41 2.5066 no . .
H40 H42 3.5546 no . .
H40 H43 2.9587 no . .
H40 H44 3.5015 no . .
H40 H46 3.5396 no . .
H41 H44 3.5293 no . .
H41 H45 3.5812 no . .
H42 H44 2.9700 no . .
H42 H45 2.5345 no . .
H42 H46 3.5707 no . .
H43 H44 2.4483 no . .
H43 H45 2.9148 no . .
H43 H46 3.5239 no . .
H47 H48 2.5060 no . .
H47 H52 3.3221 no . .
H48 H49 2.4646 no . .
H48 H53 3.2168 no . .
H49 H50 2.5336 no . .
H49 H54 3.3952 no . .
H50 H55 3.3469 no . .
H51 H52 2.5213 no . .
H51 H55 2.5450 no . .
H52 H53 2.4848 no . .
H53 H54 2.4699 no . .
H54 H55 2.4949 no . .
Cl1 H4 3.1087 no . 2_554
Cl1 H20 2.8962 no . 2_554
Cl1 H21 2.7855 no . 2_554
Cl1 H22 2.9614 no . 2_554
Cl1 H52 3.4608 no . 1_554
Cl2 H4 3.4454 no . 2_554
Cl2 H13 3.3526 no . 2_554
Cl2 H28 3.2353 no . 4_454
Cl2 H30 3.4546 no . 4_454
Cl2 H39 2.8993 no . 4_454
Cl3 H24 3.4406 no . 4_454
Cl3 H25 2.7662 no . 4_454
Cl3 H56 3.5413 no . 4_454
Cl3 H57 3.3771 no . 4_454
Cl4 H1 3.2982 no . 3_556
Cl4 H10 3.5983 no . 3_556
Cl4 H11 3.1469 no . 3_556
Cl4 H17 3.1936 no . 4_555
Cl4 H29 3.5095 no . 1_556
Cl4 H49 3.1487 no . 4_454
Cl4 H51 3.5100 no . .
Cl4 H55 3.3102 no . .
Cl5 H3 3.1966 no . 2_555
Cl5 H6 3.5224 no . 2_555
Cl5 H7 3.0713 no . 2_555
Cl5 H50 3.1649 no . 4_454
Cl5 H51 3.4898 no . .
C2 H14 3.4269 no . 2_554
C2 H19 2.9207 no . 2_554
C2 H20 3.0910 no . 2_554
C2 H21 3.1424 no . 2_554
C3 H36 3.1986 no . 2_555
C3 H54 3.2482 no . 3_444
C3 H55 3.3608 no . 3_444
C4 H21 3.4996 no . 2_554
C4 H22 3.5125 no . 2_554
C6 H29 3.4511 no . 3_445
C6 H38 3.3132 no . 4_454
C7 H30 3.2737 no . 3_445
C7 H40 3.5013 no . 3_445
C8 H38 3.2089 no . 4_454
C8 H39 3.4916 no . 4_454
C8 H44 3.4657 no . 4_454
C8 H56 2.7706 no . 4_454
C9 H2 2.8719 no . 2_555
C9 H3 3.4115 no . 2_555
C10 H2 3.4901 no . 2_555
C11 H2 3.2463 no . 2_555
C11 H3 3.3921 no . 2_555
C12 H47 3.4436 no . 2_554
C13 H47 3.2589 no . 2_554
C13 H57 3.3866 no . .
C14 H7 3.4737 no . 2_555
C14 H8 3.2632 no . 2_555
C14 H52 3.0170 no . 2_554
C14 H53 3.4904 no . 2_554
C15 H53 3.2362 no . 2_554
C17 H42 3.3347 no . 4_555
C17 H43 3.0787 no . 4_555
C17 H57 3.0771 no . .
C18 H42 2.9427 no . 4_555
C18 H43 3.1002 no . 4_555
C18 H47 3.5059 no . 2_554
C18 H57 2.7329 no . .
C19 H23 3.5110 no . 2_554
C19 H47 3.4552 no . 2_554
C23 H13 3.4467 no . 3_555
C24 H49 3.5833 no . 4_453
C24 H53 3.4975 no . 4_453
C24 H54 3.1761 no . 4_453
C25 H4 3.2995 no . 2_554
C25 H6 3.2900 no . 2_554
C25 H52 3.5564 no . 1_554
C25 H54 3.1572 no . 4_453
C27 H10 3.4581 no . 4_555
C27 H15 3.4252 no . 3_555
C27 H18 3.1033 no . 4_555
C28 H24 3.4747 no . 4_454
C28 H25 3.0771 no . 4_454
C28 H47 3.2959 no . 3_454
C28 H48 3.3007 no . 3_454
C29 H16 3.5313 no . 4_555
C29 H18 3.5996 no . 4_555
C29 H24 3.4579 no . 4_454
C29 H56 3.4037 no . .
C31 H41 3.0805 no . 3_546
C31 H43 3.1309 no . 3_546
C32 H34 3.5876 no . 4_556
C32 H41 3.3371 no . 3_546
C32 H43 2.8427 no . 3_546
C33 H34 3.2476 no . 4_556
C35 H29 3.5072 no . 1_556
C35 H31 3.1737 no . 1_556
C35 H35 3.1455 no . 1_556
C35 H37 3.4900 no . 1_556
C36 H22 3.2615 no . 2_555
C36 H27 3.3372 no . 1_556
C36 H31 3.0618 no . 1_556
C36 H35 2.8521 no . 1_556
C37 H27 3.1672 no . 1_556
C37 H31 2.9117 no . 1_556
C37 H32 3.3206 no . 4_556
C38 H5 3.5296 no . 3_556
C38 H6 3.1934 no . 3_556
C38 H31 2.9208 no . 1_556
C38 H32 3.2568 no . 4_556
C38 H34 3.4397 no . 4_556
C38 H36 3.5751 no . 4_556
C39 H5 3.4481 no . 3_556
C39 H6 3.2901 no . 3_556
C39 H29 3.3655 no . 1_556
C39 H31 3.0990 no . 1_556
C40 H16 3.4014 no . 4_555
C40 H17 3.0383 no . 4_555
C40 H25 3.4005 no . .
C40 H51 3.4439 no . .
H1 Cl4 3.2982 no . 3_444
H1 H14 2.9850 no . 2_554
H1 H19 3.0035 no . 2_554
H1 H20 3.4022 no . 2_554
H1 H55 3.4161 no . 3_444
H2 C9 2.8719 no . 2_554
H2 C10 3.4901 no . 2_554
H2 C11 3.2463 no . 2_554
H2 H14 3.0039 no . 2_554
H2 H19 2.5406 no . 2_554
H2 H20 2.2910 no . 2_554
H2 H21 2.5493 no . 2_554
H3 Cl5 3.1966 no . 2_554
H3 C9 3.4115 no . 2_554
H3 C11 3.3921 no . 2_554
H3 H19 2.7371 no . 2_554
H3 H20 3.2104 no . 2_554
H3 H21 2.9224 no . 2_554
H3 H55 3.2700 no . 3_444
H4 Cl1 3.1087 no . 2_555
H4 Cl2 3.4454 no . 2_555
H4 C25 3.2995 no . 2_555
H4 H35 3.3074 no . 2_555
H4 H36 2.6785 no . 2_555
H4 H37 3.4217 no . 2_555
H4 H54 3.4262 no . 3_444
H5 C38 3.5296 no . 3_444
H5 C39 3.4481 no . 3_444
H5 H29 3.2869 no . 3_445
H5 H30 3.4963 no . 3_445
H5 H54 3.1997 no . 3_444
H5 H55 3.0358 no . 3_444
H6 Cl5 3.5224 no . 2_554
H6 C25 3.2900 no . 2_555
H6 C38 3.1934 no . 3_444
H6 C39 3.2901 no . 3_444
H6 H35 3.5425 no . 2_555
H6 H36 2.8698 no . 2_555
H6 H37 2.9691 no . 2_555
H6 H54 2.6381 no . 3_444
H6 H55 2.8213 no . 3_444
H7 Cl5 3.0713 no . 2_554
H7 C14 3.4737 no . 2_554
H7 H21 3.2770 no . 2_554
H7 H22 3.3746 no . 2_554
H7 H51 3.2436 no . 2_554
H8 C14 3.2632 no . 2_554
H8 H21 2.9782 no . 2_554
H8 H22 2.7961 no . 2_554
H8 H23 3.5079 no . 2_554
H9 H52 3.3698 no . 2_554
H10 Cl4 3.5983 no . 3_444
H10 C27 3.4581 no . 4_454
H10 H14 3.0442 no . 2_554
H10 H15 3.4187 no . 2_554
H10 H38 2.8419 no . 4_454
H10 H39 3.3901 no . 4_454
H11 Cl4 3.1469 no . 3_444
H11 H29 2.9026 no . 3_445
H11 H30 3.5749 no . 3_445
H12 H29 3.1279 no . 3_445
H12 H30 3.5988 no . 3_445
H12 H34 3.5013 no . 3_445
H12 H38 3.0097 no . 4_454
H12 H49 3.4131 no . 2_453
H13 Cl2 3.3526 no . 2_555
H13 C23 3.4467 no . 3_445
H13 H29 3.3394 no . 3_445
H13 H30 2.7806 no . 3_445
H13 H40 3.4808 no . 3_445
H14 C2 3.4269 no . 2_555
H14 H1 2.9850 no . 2_555
H14 H2 3.0039 no . 2_555
H14 H10 3.0442 no . 2_555
H15 C27 3.4252 no . 3_445
H15 H10 3.4187 no . 2_555
H15 H29 3.5878 no . 3_445
H15 H30 2.8882 no . 3_445
H15 H38 3.5910 no . 3_445
H15 H39 3.4795 no . 3_445
H15 H40 2.7293 no . 3_445
H16 C29 3.5313 no . 4_454
H16 C40 3.4014 no . 4_454
H16 H38 2.9177 no . 4_454
H16 H39 3.5394 no . 4_454
H16 H44 2.8358 no . 4_454
H16 H46 3.4196 no . 4_454
H16 H56 2.5122 no . 4_454
H17 Cl4 3.1936 no . 4_454
H17 C40 3.0383 no . 4_454
H17 H56 2.3181 no . 4_454
H17 H57 3.2049 no . 4_454
H18 C27 3.1033 no . 4_454
H18 C29 3.5996 no . 4_454
H18 H38 2.6942 no . 4_454
H18 H39 2.6511 no . 4_454
H18 H44 3.2718 no . 4_454
H18 H46 3.1930 no . 4_454
H18 H56 3.0790 no . 4_454
H19 C2 2.9207 no . 2_555
H19 H1 3.0035 no . 2_555
H19 H2 2.5406 no . 2_555
H19 H3 2.7371 no . 2_555
H20 Cl1 2.8962 no . 2_555
H20 C2 3.0910 no . 2_555
H20 H1 3.4022 no . 2_555
H20 H2 2.2910 no . 2_555
H20 H3 3.2104 no . 2_555
H21 Cl1 2.7855 no . 2_555
H21 C2 3.1424 no . 2_555
H21 C4 3.4996 no . 2_555
H21 H2 2.5493 no . 2_555
H21 H3 2.9224 no . 2_555
H21 H7 3.2770 no . 2_555
H21 H8 2.9782 no . 2_555
H21 H52 3.5959 no . 2_554
H22 Cl1 2.9614 no . 2_555
H22 C4 3.5125 no . 2_555
H22 C36 3.2615 no . 2_554
H22 H7 3.3746 no . 2_555
H22 H8 2.7961 no . 2_555
H22 H27 3.3834 no . 2_555
H22 H52 2.4990 no . 2_554
H22 H53 3.3924 no . 2_554
H23 C19 3.5110 no . 2_555
H23 H8 3.5079 no . 2_555
H23 H26 3.4838 no . 2_555
H23 H27 3.3885 no . 2_555
H23 H53 2.9295 no . 2_554
H24 Cl3 3.4406 no . 4_555
H24 C28 3.4747 no . 4_555
H24 C29 3.4579 no . 4_555
H24 H42 3.1483 no . 4_555
H24 H43 2.9826 no . 4_555
H24 H44 3.0141 no . 4_555
H24 H45 3.0819 no . 4_555
H24 H57 3.1716 no . .
H25 Cl3 2.7662 no . 4_555
H25 C28 3.0771 no . 4_555
H25 C40 3.4005 no . .
H25 H41 3.5473 no . 4_555
H25 H42 2.3672 no . 4_555
H25 H43 2.9834 no . 4_555
H25 H56 3.4677 no . .
H25 H57 2.6122 no . .
H26 H23 3.4838 no . 2_554
H26 H42 3.1656 no . 4_555
H26 H47 3.2021 no . 2_554
H27 C36 3.3372 no . 1_554
H27 C37 3.1672 no . 1_554
H27 H22 3.3834 no . 2_554
H27 H23 3.3885 no . 2_554
H27 H52 3.1742 no . 1_554
H27 H53 2.9303 no . 1_554
H28 Cl2 3.2353 no . 4_555
H28 H53 3.4998 no . 1_554
H29 Cl4 3.5095 no . 1_554
H29 C6 3.4511 no . 3_555
H29 C35 3.5072 no . 1_554
H29 C39 3.3655 no . 1_554
H29 H5 3.2869 no . 3_555
H29 H11 2.9026 no . 3_555
H29 H12 3.1279 no . 3_555
H29 H13 3.3394 no . 3_555
H29 H15 3.5878 no . 3_555
H29 H55 3.5206 no . 1_554
H30 Cl2 3.4546 no . 4_555
H30 C7 3.2737 no . 3_555
H30 H5 3.4963 no . 3_555
H30 H11 3.5749 no . 3_555
H30 H12 3.5988 no . 3_555
H30 H13 2.7806 no . 3_555
H30 H15 2.8882 no . 3_555
H31 C35 3.1737 no . 1_554
H31 C36 3.0618 no . 1_554
H31 C37 2.9117 no . 1_554
H31 C38 2.9208 no . 1_554
H31 C39 3.0990 no . 1_554
H31 H52 3.4921 no . 1_554
H31 H53 3.3378 no . 1_554
H31 H54 3.3086 no . 1_554
H32 C37 3.3206 no . 4_453
H32 C38 3.2568 no . 4_453
H32 H53 2.8272 no . 4_453
H32 H54 2.6819 no . 4_453
H34 C32 3.5876 no . 4_453
H34 C33 3.2476 no . 4_453
H34 C38 3.4397 no . 4_453
H34 H12 3.5013 no . 3_555
H34 H48 3.3295 no . 4_453
H34 H49 2.6288 no . 4_453
H34 H53 3.3671 no . 4_453
H34 H54 2.9030 no . 4_453
H35 C35 3.1455 no . 1_554
H35 C36 2.8521 no . 1_554
H35 H4 3.3074 no . 2_554
H35 H6 3.5425 no . 2_554
H35 H51 3.2739 no . 1_554
H35 H52 2.6307 no . 1_554
H36 C3 3.1986 no . 2_554
H36 C38 3.5751 no . 4_453
H36 H4 2.6785 no . 2_554
H36 H6 2.8698 no . 2_554
H36 H54 2.6539 no . 4_453
H37 C35 3.4900 no . 1_554
H37 H4 3.4217 no . 2_554
H37 H6 2.9691 no . 2_554
H37 H49 3.5584 no . 4_453
H37 H51 3.3315 no . 1_554
H37 H54 2.8674 no . 4_453
H38 C6 3.3132 no . 4_555
H38 C8 3.2089 no . 4_555
H38 H10 2.8419 no . 4_555
H38 H12 3.0097 no . 4_555
H38 H15 3.5910 no . 3_555
H38 H16 2.9177 no . 4_555
H38 H18 2.6942 no . 4_555
H38 H48 3.5380 no . 3_454
H39 Cl2 2.8993 no . 4_555
H39 C8 3.4916 no . 4_555
H39 H10 3.3901 no . 4_555
H39 H15 3.4795 no . 3_555
H39 H16 3.5394 no . 4_555
H39 H18 2.6511 no . 4_555
H40 C7 3.5013 no . 3_555
H40 H13 3.4808 no . 3_555
H40 H15 2.7293 no . 3_555
H41 C31 3.0805 no . 3_454
H41 C32 3.3371 no . 3_454
H41 H25 3.5473 no . 4_454
H41 H47 2.8892 no . 3_454
H41 H48 3.3715 no . 3_454
H42 C17 3.3347 no . 4_454
H42 C18 2.9427 no . 4_454
H42 H24 3.1483 no . 4_454
H42 H25 2.3672 no . 4_454
H42 H26 3.1656 no . 4_454
H42 H47 3.5088 no . 3_454
H43 C17 3.0787 no . 4_454
H43 C18 3.1002 no . 4_454
H43 C31 3.1309 no . 3_454
H43 C32 2.8427 no . 3_454
H43 H24 2.9826 no . 4_454
H43 H25 2.9834 no . 4_454
H43 H47 2.9877 no . 3_454
H43 H48 2.4504 no . 3_454
H44 C8 3.4657 no . 4_555
H44 H16 2.8358 no . 4_555
H44 H18 3.2718 no . 4_555
H44 H24 3.0141 no . 4_454
H44 H50 3.0809 no . 4_454
H44 H56 2.9898 no . .
H45 H24 3.0819 no . 4_454
H46 H16 3.4196 no . 4_555
H46 H18 3.1930 no . 4_555
H46 H56 3.0070 no . .
H47 C12 3.4436 no . 2_555
H47 C13 3.2589 no . 2_555
H47 C18 3.5059 no . 2_555
H47 C19 3.4552 no . 2_555
H47 C28 3.2959 no . 3_546
H47 H26 3.2021 no . 2_555
H47 H41 2.8892 no . 3_546
H47 H42 3.5088 no . 3_546
H47 H43 2.9877 no . 3_546
H48 C28 3.3007 no . 3_546
H48 H34 3.3295 no . 4_556
H48 H38 3.5380 no . 3_546
H48 H41 3.3715 no . 3_546
H48 H43 2.4504 no . 3_546
H49 Cl4 3.1487 no . 4_555
H49 C24 3.5833 no . 4_556
H49 H12 3.4131 no . 2_656
H49 H34 2.6288 no . 4_556
H49 H37 3.5584 no . 4_556
H50 Cl5 3.1649 no . 4_555
H50 H44 3.0809 no . 4_555
H50 H56 3.4076 no . 4_555
H51 Cl4 3.5100 no . .
H51 Cl5 3.4898 no . .
H51 C40 3.4439 no . .
H51 H7 3.2436 no . 2_555
H51 H35 3.2739 no . 1_556
H51 H37 3.3315 no . 1_556
H51 H57 3.0133 no . .
H52 Cl1 3.4608 no . 1_556
H52 C14 3.0170 no . 2_555
H52 C25 3.5564 no . 1_556
H52 H9 3.3698 no . 2_555
H52 H21 3.5959 no . 2_555
H52 H22 2.4990 no . 2_555
H52 H27 3.1742 no . 1_556
H52 H31 3.4921 no . 1_556
H52 H35 2.6307 no . 1_556
H53 C14 3.4904 no . 2_555
H53 C15 3.2362 no . 2_555
H53 C24 3.4975 no . 4_556
H53 H22 3.3924 no . 2_555
H53 H23 2.9295 no . 2_555
H53 H27 2.9303 no . 1_556
H53 H28 3.4998 no . 1_556
H53 H31 3.3378 no . 1_556
H53 H32 2.8272 no . 4_556
H53 H34 3.3671 no . 4_556
H54 C3 3.2482 no . 3_556
H54 C24 3.1761 no . 4_556
H54 C25 3.1572 no . 4_556
H54 H4 3.4262 no . 3_556
H54 H5 3.1997 no . 3_556
H54 H6 2.6381 no . 3_556
H54 H31 3.3086 no . 1_556
H54 H32 2.6819 no . 4_556
H54 H34 2.9030 no . 4_556
H54 H36 2.6539 no . 4_556
H54 H37 2.8674 no . 4_556
H55 Cl4 3.3102 no . .
H55 C3 3.3608 no . 3_556
H55 H1 3.4161 no . 3_556
H55 H3 3.2700 no . 3_556
H55 H5 3.0358 no . 3_556
H55 H6 2.8213 no . 3_556
H55 H29 3.5206 no . 1_556
H56 Cl3 3.5413 no . 4_555
H56 C8 2.7706 no . 4_555
H56 C29 3.4037 no . .
H56 H16 2.5122 no . 4_555
H56 H17 2.3181 no . 4_555
H56 H18 3.0790 no . 4_555
H56 H25 3.4677 no . .
H56 H44 2.9898 no . .
H56 H46 3.0070 no . .
H56 H50 3.4076 no . 4_454
H57 Cl3 3.3771 no . 4_555
H57 C13 3.3866 no . .
H57 C17 3.0771 no . .
H57 C18 2.7329 no . .
H57 H17 3.2049 no . 4_555
H57 H24 3.1716 no . .
H57 H25 2.6122 no . .
H57 H51 3.0133 no . .

#==============================================================================
#==============================================================================
#     End
#==============================================================================

#==============================================================================
#     End of CIF
#==============================================================================
