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

data_General
_audit_creation_date                    2014-05-31
_audit_creation_method                 'by CrystalStructure 4.0'
_audit_update_record                    ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic           ?
_journal_date_from_coeditor             ?
_journal_date_accepted                  ?
_journal_coeditor_code                  ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name              'ENTER NAME'
_publ_contact_author_email             'ENTER EMAIL ADDRESS'
_publ_contact_author_fax               'ENTER FAX NUMBER'
_publ_contact_author_phone             'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                'ENTER JOURNAL NAME HERE'
_publ_requested_category               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name           ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    Altomare, A., Burla, M., Camalli, M., Cascarano, G., 
    Giacovazzo, C., Guagliardi, A., Moliterni, A., Polidori, 
    G., and Spagna, R. (1999). J. Appl. Cryst., 32, 115-119. 
    SIR97

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_1b

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

#==============================================================================
#==============================================================================
#     End
#==============================================================================
#==============================================================================
data_1e

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

#==============================================================================
#==============================================================================
#     End
#==============================================================================
#==============================================================================
data_3b

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

#==============================================================================
#==============================================================================
#     End
#==============================================================================
#==============================================================================
data_3c

#==============================================================================
# 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 . .

#==============================================================================
#==============================================================================
#     End
#==============================================================================
#==============================================================================
data_3d

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